From c62e2ad4d12e10e2abf066383014dca0175084d5 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 20 Apr 2022 17:39:33 -0400
Subject: [PATCH 01/20] disable warnings with PGI/NVHPC compilers and import
 CMAKE_TUNE_FLAGS

---
 cmake/CMakeLists.txt                 | 6 ++++++
 cmake/Modules/Packages/COLVARS.cmake | 4 ++++
 cmake/presets/pgi.cmake              | 2 +-
 unittest/CMakeLists.txt              | 6 ++++++
 4 files changed, 17 insertions(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 7d1b2894c8..bb5072d9dc 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -105,6 +105,11 @@ if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
   endif()
 endif()
 
+# silence excessive warnings for PGI/NVHPC compilers
+if((CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "PGI"))
+  set(CMAKE_TUNE_DEFAULT "-Minform=severe")
+endif()
+
 # we require C++11 without extensions. Kokkos requires at least C++14 (currently)
 set(CMAKE_CXX_STANDARD 11)
 if(PKG_KOKKOS AND (CMAKE_CXX_STANDARD LESS 14))
@@ -468,6 +473,7 @@ set(CMAKE_TUNE_FLAGS "${CMAKE_TUNE_DEFAULT}" CACHE STRING "Compiler and machine
 separate_arguments(CMAKE_TUNE_FLAGS)
 foreach(_FLAG ${CMAKE_TUNE_FLAGS})
   target_compile_options(lammps PRIVATE ${_FLAG})
+  target_compile_options(lmp PRIVATE ${_FLAG})
 endforeach()
 ########################################################################
 # Basic system tests (standard libraries, headers, functions, types)   #
diff --git a/cmake/Modules/Packages/COLVARS.cmake b/cmake/Modules/Packages/COLVARS.cmake
index 3488aa62b1..da5b685536 100644
--- a/cmake/Modules/Packages/COLVARS.cmake
+++ b/cmake/Modules/Packages/COLVARS.cmake
@@ -19,6 +19,10 @@ endif()
 
 add_library(colvars STATIC ${COLVARS_SOURCES})
 target_compile_definitions(colvars PRIVATE -DCOLVARS_LAMMPS)
+separate_arguments(CMAKE_TUNE_FLAGS)
+foreach(_FLAG ${CMAKE_TUNE_FLAGS})
+  target_compile_options(colvars PRIVATE ${_FLAG})
+endforeach()
 set_target_properties(colvars PROPERTIES OUTPUT_NAME lammps_colvars${LAMMPS_MACHINE})
 target_include_directories(colvars PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/colvars)
 # The line below is needed to locate math_eigen_impl.h
diff --git a/cmake/presets/pgi.cmake b/cmake/presets/pgi.cmake
index b34cb05331..2b7fee7efa 100644
--- a/cmake/presets/pgi.cmake
+++ b/cmake/presets/pgi.cmake
@@ -1,4 +1,4 @@
-# preset that will enable clang/clang++ with support for MPI and OpenMP (on Linux boxes)
+# preset that will enable PGI (Nvidia) compilers with support for MPI and OpenMP (on Linux boxes)
 
 set(CMAKE_CXX_COMPILER "pgc++" CACHE STRING "" FORCE)
 set(CMAKE_C_COMPILER "pgcc" CACHE STRING "" FORCE)
diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt
index a166ad792a..40ef8204aa 100644
--- a/unittest/CMakeLists.txt
+++ b/unittest/CMakeLists.txt
@@ -20,6 +20,12 @@ add_library(GTest::GMock ALIAS gmock)
 add_library(GTest::GTestMain ALIAS gtest_main)
 add_library(GTest::GMockMain ALIAS gmock_main)
 
+# import
+foreach(_FLAG ${CMAKE_TUNE_FLAGS})
+  add_compile_options(${_FLAG})
+endforeach()
+
+
 ########################################
 # General tests using the LAMMPS executable itself
 ########################################

From 38093ffe4727fc4f02d48d12fb74d07c148bc6ff Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 20 Apr 2022 18:13:42 -0400
Subject: [PATCH 02/20] KOKKOS doesn't require nvcc_wrapper anymore when
 compiling with CMake

---
 cmake/presets/kokkos-cuda.cmake | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/cmake/presets/kokkos-cuda.cmake b/cmake/presets/kokkos-cuda.cmake
index 36d099479d..c0f9e7f21b 100644
--- a/cmake/presets/kokkos-cuda.cmake
+++ b/cmake/presets/kokkos-cuda.cmake
@@ -5,7 +5,5 @@ set(PKG_KOKKOS ON CACHE BOOL "" FORCE)
 set(Kokkos_ENABLE_SERIAL ON CACHE BOOL "" FORCE)
 set(Kokkos_ENABLE_OPENMP ON CACHE BOOL "" FORCE)
 set(Kokkos_ENABLE_CUDA   ON CACHE BOOL "" FORCE)
-set(Kokkos_ARCH_MAXWELL50 on CACHE BOOL "" FORCE)
+set(Kokkos_ARCH_PASCAL60 ON CACHE BOOL "" FORCE)
 set(BUILD_OMP ON CACHE BOOL "" FORCE)
-get_filename_component(NVCC_WRAPPER_CMD ${CMAKE_CURRENT_SOURCE_DIR}/../lib/kokkos/bin/nvcc_wrapper ABSOLUTE)
-set(CMAKE_CXX_COMPILER ${NVCC_WRAPPER_CMD} CACHE FILEPATH "" FORCE)

From 4544664edcb22f75a772730240d828653443b3d6 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 20 Apr 2022 18:14:10 -0400
Subject: [PATCH 03/20] comment out assertion causing many warnings

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

diff --git a/src/fmt/core.h b/src/fmt/core.h
index b7f9a960c6..8444cd9546 100644
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@@ -429,7 +429,9 @@ template <typename T> inline auto convert_for_visit(T) -> monostate {
 template <typename Int>
 FMT_CONSTEXPR auto to_unsigned(Int value) ->
     typename std::make_unsigned<Int>::type {
-  FMT_ASSERT(value >= 0, "negative value");
+  // LAMMPS  CUSTOMIZATION
+  // FMT_ASSERT(value >= 0, "negative value");
+  // END LAMMPS CUSTOMIZATION
   return static_cast<typename std::make_unsigned<Int>::type>(value);
 }
 

From 96e22b110414731fc39dc7df056c7a5c0a313b3d Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 20 Apr 2022 18:42:09 -0400
Subject: [PATCH 04/20] disable CUDA support with Eigen3

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

diff --git a/cmake/Modules/Packages/MACHDYN.cmake b/cmake/Modules/Packages/MACHDYN.cmake
index d90ca8146c..fcc298da2f 100644
--- a/cmake/Modules/Packages/MACHDYN.cmake
+++ b/cmake/Modules/Packages/MACHDYN.cmake
@@ -36,3 +36,5 @@ endif()
 if((CMAKE_CXX_COMPILER_ID STREQUAL "PGI") OR (CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC"))
   target_compile_definitions(lammps PRIVATE -DEIGEN_DONT_VECTORIZE)
 endif()
+
+target_compile_definitions(lammps PRIVATE -DEIGEN_NO_CUDA)

From 9cac62401d75beb95da4cae55e5b6f985e29d66b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 20 Apr 2022 19:32:42 -0400
Subject: [PATCH 05/20] only set the C++ standard value if it is not set
 externally

---
 cmake/CMakeLists.txt | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index bb5072d9dc..93e6c4849f 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -111,7 +111,9 @@ if((CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "
 endif()
 
 # we require C++11 without extensions. Kokkos requires at least C++14 (currently)
-set(CMAKE_CXX_STANDARD 11)
+if(NOT CMAKE_CXX_STANDARD)
+  set(CMAKE_CXX_STANDARD 11)
+endif()
 if(PKG_KOKKOS AND (CMAKE_CXX_STANDARD LESS 14))
   set(CMAKE_CXX_STANDARD 14)
 endif()

From c07551072d8b06bbefa12ba6a6587020310cfecf Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 21 Apr 2022 07:50:30 -0400
Subject: [PATCH 06/20] must check if externally set C++ standard is at least
 c++11

---
 cmake/CMakeLists.txt | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 93e6c4849f..cd98808762 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -114,6 +114,9 @@ endif()
 if(NOT CMAKE_CXX_STANDARD)
   set(CMAKE_CXX_STANDARD 11)
 endif()
+if(CMAKE_CXX_STANDARD LESS 11)
+  message(FATAL_ERROR "C++ standard must be set to at least 11")
+endif()
 if(PKG_KOKKOS AND (CMAKE_CXX_STANDARD LESS 14))
   set(CMAKE_CXX_STANDARD 14)
 endif()

From e9eb74e13aefe216d98233702ad14ff2d1eae550 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 21 Apr 2022 07:50:48 -0400
Subject: [PATCH 07/20] add missing override

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

diff --git a/src/fix_bond_history.h b/src/fix_bond_history.h
index 511bc57bd2..9ac5a9e393 100644
--- a/src/fix_bond_history.h
+++ b/src/fix_bond_history.h
@@ -41,7 +41,7 @@ class FixBondHistory : public Fix {
   double memory_usage() override;
   void write_restart(FILE *fp) override;
   void restart(char *buf) override;
-  void set_arrays(int);
+  void set_arrays(int) override;
 
   void update_atom_value(int, int, int, double);
   double get_atom_value(int, int, int);

From 1a8ba25444090c492d6a3c5313781fbbb46ca0ab Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 21 Apr 2022 07:58:43 -0400
Subject: [PATCH 08/20] silence some excessive warning by the new Intel
 compilers

---
 cmake/CMakeLists.txt | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index cd98808762..9b574d251c 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -105,6 +105,11 @@ if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
   endif()
 endif()
 
+# silence excessive warnings for new Intel Compilers
+if(CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM")
+  set(CMAKE_TUNE_DEFAULT "-Wno-tautological-constant-compare")
+endif()
+
 # silence excessive warnings for PGI/NVHPC compilers
 if((CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "PGI"))
   set(CMAKE_TUNE_DEFAULT "-Minform=severe")

From b7d329f9b3f80b35384297c301af22078a1bf2b4 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 21 Apr 2022 07:58:54 -0400
Subject: [PATCH 09/20] remove unused field in class

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

diff --git a/src/BPM/atom_vec_bpm_sphere.h b/src/BPM/atom_vec_bpm_sphere.h
index e7672eeb3c..c6f80b89d9 100644
--- a/src/BPM/atom_vec_bpm_sphere.h
+++ b/src/BPM/atom_vec_bpm_sphere.h
@@ -45,7 +45,7 @@ class AtomVecBPMSphere : public AtomVec {
   int **nspecial;
 
   double *radius, *rmass;
-  double **omega, **torque, **quat;
+  double **omega, **quat;
 
   int any_bond_negative;
   int bond_per_atom;

From 556ad777d1ae1c9bab60ed795a158a6adf0a84bd Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 21 Apr 2022 11:53:59 -0400
Subject: [PATCH 10/20] update code to use safe fread() and thus silence
 compiler warnings on ubuntu

---
 src/BPM/pair_bpm_spring.cpp              |  8 +-
 src/EXTRA-PAIR/pair_coul_slater_long.cpp | 95 +++++-------------------
 src/EXTRA-PAIR/pair_coul_slater_long.h   |  1 -
 src/EXTRA-PAIR/pair_wf_cut.cpp           | 18 ++---
 4 files changed, 31 insertions(+), 91 deletions(-)

diff --git a/src/BPM/pair_bpm_spring.cpp b/src/BPM/pair_bpm_spring.cpp
index 0dd113e2ed..40f40b8a3b 100644
--- a/src/BPM/pair_bpm_spring.cpp
+++ b/src/BPM/pair_bpm_spring.cpp
@@ -253,13 +253,13 @@ void PairBPMSpring::read_restart(FILE *fp)
   int me = comm->me;
   for (i = 1; i <= atom->ntypes; i++)
     for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j], sizeof(int), 1, fp);
+      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) {
-          fread(&k[i][j], sizeof(double), 1, fp);
-          fread(&cut[i][j], sizeof(double), 1, fp);
-          fread(&gamma[i][j], sizeof(double), 1, fp);
+          utils::sfread(FLERR, &k[i][j], sizeof(double), 1, fp, nullptr, error);
+          utils::sfread(FLERR, &cut[i][j], sizeof(double), 1, fp, nullptr, error);
+          utils::sfread(FLERR, &gamma[i][j], sizeof(double), 1, fp, nullptr, error);
         }
         MPI_Bcast(&k[i][j], 1, MPI_DOUBLE, 0, world);
         MPI_Bcast(&cut[i][j], 1, MPI_DOUBLE, 0, world);
diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.cpp b/src/EXTRA-PAIR/pair_coul_slater_long.cpp
index d30d346fa0..65619f0f65 100644
--- a/src/EXTRA-PAIR/pair_coul_slater_long.cpp
+++ b/src/EXTRA-PAIR/pair_coul_slater_long.cpp
@@ -45,7 +45,6 @@ using namespace LAMMPS_NS;
 PairCoulSlaterLong::PairCoulSlaterLong(LAMMPS *lmp) : Pair(lmp)
 {
   ewaldflag = pppmflag = 1;
-  //ftable = nullptr;
   qdist = 0.0;
 }
 
@@ -117,7 +116,6 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
 
       if (rsq < cut_coulsq) {
         r2inv = 1.0/rsq;
-//        if (!ncoultablebits || rsq <= tabinnersq) {
           r = sqrt(rsq);
           grij = g_ewald * r;
           expm2 = exp(-grij*grij);
@@ -127,22 +125,6 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
           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;
-/*
-        } else {
-          union_int_float_t rsq_lookup;
-          rsq_lookup.f = rsq;
-          itable = rsq_lookup.i & ncoulmask;
-          itable >>= ncoulshiftbits;
-          fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
-          table = ftable[itable] + fraction*dftable[itable];
-          forcecoul = scale[itype][jtype] * qtmp*q[j] * table;
-          if (factor_coul < 1.0) {
-            table = ctable[itable] + fraction*dctable[itable];
-            prefactor = scale[itype][jtype] * qtmp*q[j] * table;
-            forcecoul -= (1.0-factor_coul)*prefactor;
-          }
-        }
-*/
 
         fpair = forcecoul * r2inv;
 
@@ -156,14 +138,7 @@ void PairCoulSlaterLong::compute(int eflag, int vflag)
         }
 
         if (eflag) {
-//          if (!ncoultablebits || rsq <= tabinnersq)
             ecoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
-/*
-          else {
-            table = etable[itable] + fraction*detable[itable];
-            ecoul = scale[itype][jtype] * qtmp*q[j] * table;
-          }
-*/
           if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
         }
 
@@ -296,10 +271,10 @@ void PairCoulSlaterLong::read_restart(FILE *fp)
   int me = comm->me;
   for (i = 1; i <= atom->ntypes; i++)
     for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      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) fread(&scale[i][j],sizeof(double),1,fp);
+        if (me == 0) utils::sfread(FLERR, &scale[i][j],sizeof(double),1,fp, nullptr, error);
         MPI_Bcast(&scale[i][j],1,MPI_DOUBLE,0,world);
       }
     }
@@ -315,8 +290,6 @@ void PairCoulSlaterLong::write_restart_settings(FILE *fp)
   fwrite(&lamda,sizeof(double),1,fp);
   fwrite(&offset_flag,sizeof(int),1,fp);
   fwrite(&mix_flag,sizeof(int),1,fp);
-  //fwrite(&ncoultablebits,sizeof(int),1,fp);
-  //fwrite(&tabinner,sizeof(double),1,fp);
 }
 
 /* ----------------------------------------------------------------------
@@ -326,71 +299,39 @@ void PairCoulSlaterLong::write_restart_settings(FILE *fp)
 void PairCoulSlaterLong::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
-    fread(&cut_coul,sizeof(double),1,fp);
-    fread(&lamda,sizeof(double),1,fp);
-    fread(&offset_flag,sizeof(int),1,fp);
-    fread(&mix_flag,sizeof(int),1,fp);
-    //fread(&ncoultablebits,sizeof(int),1,fp);
-    //fread(&tabinner,sizeof(double),1,fp);
+    utils::sfread(FLERR, &cut_coul,sizeof(double),1,fp,nullptr,error);
+    utils::sfread(FLERR, &lamda,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_coul,1,MPI_DOUBLE,0,world);
   MPI_Bcast(&lamda,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(&ncoultablebits,1,MPI_INT,0,world);
-  //MPI_Bcast(&tabinner,1,MPI_DOUBLE,0,world);
 }
 
 /* ---------------------------------------------------------------------- */
 
-double PairCoulSlaterLong::single(int i, int j, int /*itype*/, int /*jtype*/,
-                            double rsq,
-                            double factor_coul, double /*factor_lj*/,
-                            double &fforce)
+double PairCoulSlaterLong::single(int i, int j, int /*itype*/, int /*jtype*/, double rsq,
+                                  double factor_coul, double /*factor_lj*/, double &fforce)
 {
   double r2inv,r,grij,expm2,t,erfc,prefactor;
   double slater_term;
-//  double fraction,table;
   double forcecoul,phicoul;
-//  int itable;
 
   r2inv = 1.0/rsq;
-//  if (!ncoultablebits || rsq <= tabinnersq) {
-    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 = force->qqrd2e * atom->q[i]*atom->q[j]/r;
-    forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term);
-    if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
-/*
-  } else {
-    union_int_float_t rsq_lookup;
-    rsq_lookup.f = rsq;
-    itable = rsq_lookup.i & ncoulmask;
-    itable >>= ncoulshiftbits;
-    fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
-    table = ftable[itable] + fraction*dftable[itable];
-    forcecoul = atom->q[i]*atom->q[j] * table;
-    if (factor_coul < 1.0) {
-      table = ctable[itable] + fraction*dctable[itable];
-      prefactor = atom->q[i]*atom->q[j] * table;
-      forcecoul -= (1.0-factor_coul)*prefactor;
-    }
-  }
-*/
+  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 = force->qqrd2e * atom->q[i]*atom->q[j]/r;
+  forcecoul = prefactor * (erfc + EWALD_F*grij*expm2 - slater_term);
+  if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
   fforce = forcecoul * r2inv;
 
-//  if (!ncoultablebits || rsq <= tabinnersq)
-    phicoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
-/*
-  else {
-    table = etable[itable] + fraction*detable[itable];
-    phicoul = atom->q[i]*atom->q[j] * table;
-  }
-*/
+  phicoul = prefactor*(erfc - (1 + r/lamda)*exp(-2*r/lamda));
   if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
 
   return phicoul;
diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.h b/src/EXTRA-PAIR/pair_coul_slater_long.h
index 66002ca2fa..f9c1da5040 100644
--- a/src/EXTRA-PAIR/pair_coul_slater_long.h
+++ b/src/EXTRA-PAIR/pair_coul_slater_long.h
@@ -43,7 +43,6 @@ class PairCoulSlaterLong : public Pair {
  protected:
   double cut_coul, cut_coulsq, qdist;
   double lamda;
-  //double *cut_respa;
   double g_ewald;
   double **scale;
 
diff --git a/src/EXTRA-PAIR/pair_wf_cut.cpp b/src/EXTRA-PAIR/pair_wf_cut.cpp
index 2fb363a161..b25e519bcf 100644
--- a/src/EXTRA-PAIR/pair_wf_cut.cpp
+++ b/src/EXTRA-PAIR/pair_wf_cut.cpp
@@ -294,15 +294,15 @@ void PairWFCut::read_restart(FILE *fp)
   int me = comm->me;
   for (i = 1; i <= atom->ntypes; i++)
     for (j = i; j <= atom->ntypes; j++) {
-      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      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) {
-          fread(&epsilon[i][j],sizeof(double),1,fp);
-          fread(&sigma[i][j],sizeof(double),1,fp);
-          fread(&nu[i][j],sizeof(int),1,fp);
-          fread(&mu[i][j],sizeof(int),1,fp);
-          fread(&cut[i][j],sizeof(double),1,fp);
+          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, &nu[i][j],sizeof(int),1,fp, nullptr, error);
+          utils::sfread(FLERR, &mu[i][j],sizeof(int),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);
@@ -331,9 +331,9 @@ void PairWFCut::write_restart_settings(FILE *fp)
 void PairWFCut::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
-    fread(&cut_global,sizeof(double),1,fp);
-    fread(&offset_flag,sizeof(int),1,fp);
-    fread(&mix_flag,sizeof(int),1,fp);
+    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);

From b7a3af7bd124f0e59c12034761b829ba74edef53 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 21 Apr 2022 11:54:27 -0400
Subject: [PATCH 11/20] update plumed version in containers and install
 python3-venv

---
 tools/singularity/ubuntu16.04.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              | 3 ++-
 tools/singularity/ubuntu20.04_amd_rocm.def     | 3 ++-
 tools/singularity/ubuntu20.04_gpu.def          | 3 ++-
 tools/singularity/ubuntu20.04_intel_opencl.def | 3 ++-
 tools/singularity/ubuntu20.04_nvidia.def       | 3 ++-
 tools/singularity/ubuntu20.04_oneapi.def       | 3 ++-
 12 files changed, 18 insertions(+), 12 deletions(-)

diff --git a/tools/singularity/ubuntu16.04.def b/tools/singularity/ubuntu16.04.def
index 35e4e26138..f22826cabd 100644
--- a/tools/singularity/ubuntu16.04.def
+++ b/tools/singularity/ubuntu16.04.def
@@ -14,7 +14,7 @@ From: ubuntu:16.04
         libfftw3-dev libjpeg-dev libpng12-dev libblas-dev liblapack-dev \
         python-dev libeigen3-dev libgsl-dev libopenblas-dev libreadline-dev \
         virtualenv python3-dev python3-pip python3-pkg-resources \
-        python3-setuptools python3-virtualenv \
+        python3-setuptools python3-virtualenv python3-venv \
         enchant
 
         # create missing readline pkgconfig file
diff --git a/tools/singularity/ubuntu18.04.def b/tools/singularity/ubuntu18.04.def
index ebea335d6b..456d3add56 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=2.7.3
+    export PLUMED_PKG_VERSION=2.7.4
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_amd_rocm.def b/tools/singularity/ubuntu18.04_amd_rocm.def
index f1d327052d..e2a9adc9d9 100644
--- a/tools/singularity/ubuntu18.04_amd_rocm.def
+++ b/tools/singularity/ubuntu18.04_amd_rocm.def
@@ -137,7 +137,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.3
+    export PLUMED_PKG_VERSION=2.7.4
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def
index 452a3eaee8..6aa37ccf84 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=2.7.3
+    export PLUMED_PKG_VERSION=2.7.4
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_intel_opencl.def b/tools/singularity/ubuntu18.04_intel_opencl.def
index fd7363dbae..1f7c136fac 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=2.7.3
+    export PLUMED_PKG_VERSION=2.7.4
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_nvidia.def b/tools/singularity/ubuntu18.04_nvidia.def
index f834e1a91e..70f41708de 100644
--- a/tools/singularity/ubuntu18.04_nvidia.def
+++ b/tools/singularity/ubuntu18.04_nvidia.def
@@ -107,7 +107,7 @@ From: nvidia/cuda:11.4.2-devel-ubuntu18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.3
+    export PLUMED_PKG_VERSION=2.7.4
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04.def b/tools/singularity/ubuntu20.04.def
index 53690fd1b9..5665546eda 100644
--- a/tools/singularity/ubuntu20.04.def
+++ b/tools/singularity/ubuntu20.04.def
@@ -52,6 +52,7 @@ From: ubuntu:20.04
         python3-pkg-resources \
         python3-setuptools \
         python3-virtualenv \
+        python3-venv \
         rsync \
         ssh \
         texlive \
@@ -101,7 +102,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.3
+    export PLUMED_PKG_VERSION=2.7.4
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_amd_rocm.def b/tools/singularity/ubuntu20.04_amd_rocm.def
index e52ff02798..21f1ecc77b 100644
--- a/tools/singularity/ubuntu20.04_amd_rocm.def
+++ b/tools/singularity/ubuntu20.04_amd_rocm.def
@@ -82,6 +82,7 @@ From: ubuntu:20.04
         python3-pkg-resources \
         python3-setuptools \
         python3-virtualenv \
+        python3-venv \
         rsync \
         ssh \
         vim-nox \
@@ -122,7 +123,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.3
+    export PLUMED_PKG_VERSION=2.7.4
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_gpu.def b/tools/singularity/ubuntu20.04_gpu.def
index abb43f46df..23bddeb14f 100644
--- a/tools/singularity/ubuntu20.04_gpu.def
+++ b/tools/singularity/ubuntu20.04_gpu.def
@@ -87,6 +87,7 @@ From: ubuntu:20.04
         python3-pkg-resources \
         python3-setuptools \
         python3-virtualenv \
+        python3-venv \
         rsync \
         ssh \
         vim-nox \
@@ -160,7 +161,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.3
+    export PLUMED_PKG_VERSION=2.7.4
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_intel_opencl.def b/tools/singularity/ubuntu20.04_intel_opencl.def
index 0e3cae67d7..c02d2cd3a4 100644
--- a/tools/singularity/ubuntu20.04_intel_opencl.def
+++ b/tools/singularity/ubuntu20.04_intel_opencl.def
@@ -52,6 +52,7 @@ From: ubuntu:20.04
         python3-pkg-resources \
         python3-setuptools \
         python3-virtualenv \
+        python3-venv \
         rsync \
         ssh \
         vim-nox \
@@ -100,7 +101,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.3
+    export PLUMED_PKG_VERSION=2.7.4
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_nvidia.def b/tools/singularity/ubuntu20.04_nvidia.def
index 274efecadc..e0995301f4 100644
--- a/tools/singularity/ubuntu20.04_nvidia.def
+++ b/tools/singularity/ubuntu20.04_nvidia.def
@@ -55,6 +55,7 @@ From: nvidia/cuda:11.4.2-devel-ubuntu20.04
         python3-pkg-resources \
         python3-setuptools \
         python3-virtualenv \
+        python3-venv \
         rsync \
         ssh \
         vim-nox \
@@ -102,7 +103,7 @@ From: nvidia/cuda:11.4.2-devel-ubuntu20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.3
+    export PLUMED_PKG_VERSION=2.7.4
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_oneapi.def b/tools/singularity/ubuntu20.04_oneapi.def
index e5077fe184..a5d59efbc5 100644
--- a/tools/singularity/ubuntu20.04_oneapi.def
+++ b/tools/singularity/ubuntu20.04_oneapi.def
@@ -51,6 +51,7 @@ From: ubuntu:20.04
         python3-pkg-resources \
         python3-setuptools \
         python3-virtualenv \
+        python3-venv \
         rsync \
         ssh \
         texlive \
@@ -139,7 +140,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.3
+    export PLUMED_PKG_VERSION=2.7.4
 
     mkdir plumed
     cd plumed

From 1df430aef472298ff0bbeae765051f685593e1fa Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 21 Apr 2022 12:02:05 -0400
Subject: [PATCH 12/20] align with doc folder makefile

---
 cmake/Modules/Documentation.cmake | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake
index 16dd5dd4fa..35661843a2 100644
--- a/cmake/Modules/Documentation.cmake
+++ b/cmake/Modules/Documentation.cmake
@@ -7,13 +7,13 @@ if(BUILD_DOC)
   # Sphinx 3.x requires at least Python 3.5
   if(CMAKE_VERSION VERSION_LESS 3.12)
     find_package(PythonInterp 3.5 REQUIRED)
-    set(VIRTUALENV ${PYTHON_EXECUTABLE} -m virtualenv -p ${PYTHON_EXECUTABLE})
+    set(VIRTUALENV ${PYTHON_EXECUTABLE} -m venv)
   else()
     find_package(Python3 REQUIRED COMPONENTS Interpreter)
     if(Python3_VERSION VERSION_LESS 3.5)
       message(FATAL_ERROR "Python 3.5 and up is required to build the HTML documentation")
     endif()
-    set(VIRTUALENV ${Python3_EXECUTABLE} -m virtualenv -p ${Python3_EXECUTABLE})
+    set(VIRTUALENV ${Python3_EXECUTABLE} -m venv)
   endif()
   find_package(Doxygen 1.8.10 REQUIRED)
 

From 04afec7771659c9d3702a7f9f5bbe90a12b7af73 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 21 Apr 2022 13:00:26 -0400
Subject: [PATCH 13/20] fix minor doc issues

---
 doc/src/thermo_modify.rst | 2 +-
 doc/src/thermo_style.rst  | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/src/thermo_modify.rst b/doc/src/thermo_modify.rst
index ffdbf020a1..225dafdc33 100644
--- a/doc/src/thermo_modify.rst
+++ b/doc/src/thermo_modify.rst
@@ -252,6 +252,6 @@ flush = no, and temp/press = compute IDs defined by thermo_style.
 
 The defaults for the line and format options depend on the thermo style.
 For styles "one" and "custom", the line and format defaults are "one",
-"%10d", and "%12.8g".  For style "multi", the line and format defaults
+"%10d", and "%14.8g".  For style "multi", the line and format defaults
 are "multi", "%14d", and "%14.4f". For style "yaml", the line and format
 defaults are "%d" and "%.15g".
diff --git a/doc/src/thermo_style.rst b/doc/src/thermo_style.rst
index ff0e41ffb0..5d63ed81b6 100644
--- a/doc/src/thermo_style.rst
+++ b/doc/src/thermo_style.rst
@@ -10,7 +10,7 @@ Syntax
 
    thermo_style style args
 
-* style = *one* or *multi* *yaml* or *custom*
+* style = *one* or *multi* or *yaml* or *custom*
 * args = list of arguments for a particular style
 
   .. parsed-literal::

From 247c61c93faa9d86aa4965570b1fc6dd3c497dbb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 21 Apr 2022 13:01:13 -0400
Subject: [PATCH 14/20] make portable to ubuntu

---
 doc/Makefile | 13 ++++++-------
 1 file changed, 6 insertions(+), 7 deletions(-)

diff --git a/doc/Makefile b/doc/Makefile
index 58be62e712..113a64ec10 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -14,23 +14,22 @@ ANCHORCHECK    = $(VENV)/bin/rst_anchor_check
 SPHINXCONFIG   = $(BUILDDIR)/utils/sphinx-config
 MATHJAX        = $(SPHINXCONFIG)/_static/mathjax
 
-PYTHON         = $(shell which python3)
-DOXYGEN        = $(shell which doxygen)
-VIRTUALENV     = virtualenv
+PYTHON         = $(word 3,$(shell type python3))
+DOXYGEN        = $(word 3,$(shell type doxygen))
 HAS_PYTHON3    = NO
 HAS_DOXYGEN    = NO
 HAS_PDFLATEX   = NO
 
-ifeq ($(shell which python3 >/dev/null 2>&1; echo $$?), 0)
+ifeq ($(shell type python3 >/dev/null 2>&1; echo $$?), 0)
 HAS_PYTHON3    = YES
 endif
 
-ifeq ($(shell which doxygen >/dev/null 2>&1; echo $$?), 0)
+ifeq ($(shell type doxygen >/dev/null 2>&1; echo $$?), 0)
 HAS_DOXYGEN    = YES
 endif
 
-ifeq ($(shell which pdflatex >/dev/null 2>&1; echo $$?), 0)
-ifeq ($(shell which latexmk >/dev/null 2>&1; echo $$?), 0)
+ifeq ($(shell type pdflatex >/dev/null 2>&1; echo $$?), 0)
+ifeq ($(shell type latexmk >/dev/null 2>&1; echo $$?), 0)
 HAS_PDFLATEX = YES
 endif
 endif

From 09187801c1c3a31ded85f42982338818428def0b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 21 Apr 2022 15:01:46 -0400
Subject: [PATCH 15/20] suppress nvcc unknown pragma warnings

---
 cmake/CMakeLists.txt                      | 5 +++++
 src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi | 4 ++--
 2 files changed, 7 insertions(+), 2 deletions(-)

diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 9b574d251c..99d51614c8 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -115,6 +115,11 @@ if((CMAKE_CXX_COMPILER_ID STREQUAL "NVHPC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "
   set(CMAKE_TUNE_DEFAULT "-Minform=severe")
 endif()
 
+# silence nvcc warnings
+if((PKG_KOKKOS) AND (Kokkos_ENABLE_CUDA))
+  set(CMAKE_TUNE_DEFAULT "${CMAKE_TUNE_DEFAULT} -Xcudafe --diag_suppress=unrecognized_pragma")
+endif()
+
 # we require C++11 without extensions. Kokkos requires at least C++14 (currently)
 if(NOT CMAKE_CXX_STANDARD)
   set(CMAKE_CXX_STANDARD 11)
diff --git a/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi b/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
index 42a8236c7c..b73c441c71 100644
--- a/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
+++ b/src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
@@ -10,7 +10,7 @@ KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
 export MPICH_CXX = $(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
 export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
 CC =		mpicxx
-CCFLAGS =	-g -O3 -DNDEBUG
+CCFLAGS =	-g -O3 -DNDEBUG -Xcudafe --diag_suppress=unrecognized_pragma
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
@@ -55,7 +55,7 @@ MPI_LIB =
 # PATH = path for FFT library
 # LIB = name of FFT library
 
-FFT_INC = -DFFT_CUFFT	
+FFT_INC = -DFFT_CUFFT
 FFT_PATH = 
 FFT_LIB = -lcufft
 

From c6abc9e6822954af8b961e661e191235faef417b Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 21 Apr 2022 16:15:42 -0400
Subject: [PATCH 16/20] need wheel module for modern install procedure

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

diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index 1f5711dd6b..9ff18b3652 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -6,3 +6,4 @@ breathe
 Pygments
 six
 pyyaml
+wheel

From 079d3ea067de17786434a2eeec5faa9d75ffaba6 Mon Sep 17 00:00:00 2001
From: megmcca <90424440+megmcca@users.noreply.github.com>
Date: Fri, 22 Apr 2022 06:16:45 -0600
Subject: [PATCH 17/20] remove extraneous printf line

---
 src/ML-SNAP/pair_snap.cpp | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/ML-SNAP/pair_snap.cpp b/src/ML-SNAP/pair_snap.cpp
index 6a108ad3dd..3ba14c5872 100644
--- a/src/ML-SNAP/pair_snap.cpp
+++ b/src/ML-SNAP/pair_snap.cpp
@@ -703,7 +703,6 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
       if (keywd == "rinner") {
         keyval = words[iword];
         for (int ielem = 0; ielem < nelements; ielem++) {
-          printf("rinnerelem = %p ielem = %d nelements = %d iword = %d nwords = %d\n",rinnerelem, ielem, nelements, iword, nwords);
           rinnerelem[ielem] = utils::numeric(FLERR,keyval,false,lmp);
           iword++;
         }

From 644b3f693364e19c072deab95faee1b37771de86 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 22 Apr 2022 09:32:10 -0400
Subject: [PATCH 18/20] clarify and remove redundant text

---
 doc/src/compute_rigid_local.rst | 7 ++-----
 1 file changed, 2 insertions(+), 5 deletions(-)

diff --git a/doc/src/compute_rigid_local.rst b/doc/src/compute_rigid_local.rst
index 574f3343be..6817f0ac1e 100644
--- a/doc/src/compute_rigid_local.rst
+++ b/doc/src/compute_rigid_local.rst
@@ -127,19 +127,16 @@ The *vx*, *vy*, *vz*, *fx*, *fy*, *fz* attributes are components of
 the COM velocity and force on the COM of the body.
 
 The *omegax*, *omegay*, and *omegaz* attributes are the angular
-velocity components of the body around its COM.
+velocity components of the body in the system frame around its COM.
 
 The *angmomx*, *angmomy*, and *angmomz* attributes are the angular
-momentum components of the body around its COM.
+momentum components of the body in the system frame around its COM.
 
 The *quatw*, *quati*, *quatj*, and *quatk* attributes are the
 components of the 4-vector quaternion representing the orientation of
 the rigid body.  See the :doc:`set <set>` command for an explanation of
 the quaternion vector.
 
-The *angmomx*, *angmomy*, and *angmomz* attributes are the angular
-momentum components of the body around its COM.
-
 The *tqx*, *tqy*, *tqz* attributes are components of the torque acting
 on the body around its COM.
 

From 77b563a024a768a0b85274e028fe850230be8e7a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 22 Apr 2022 11:23:54 -0400
Subject: [PATCH 19/20] disable unknown pragma warnings for the summit machine
 when using CUDA

---
 src/MAKE/MACHINES/Makefile.summit_kokkos | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/MAKE/MACHINES/Makefile.summit_kokkos b/src/MAKE/MACHINES/Makefile.summit_kokkos
index f22b27cc74..557ebd22b2 100644
--- a/src/MAKE/MACHINES/Makefile.summit_kokkos
+++ b/src/MAKE/MACHINES/Makefile.summit_kokkos
@@ -9,7 +9,7 @@ SHELL = /bin/sh
 KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd)
 
 CC =		$(KOKKOS_ABSOLUTE_PATH)/bin/nvcc_wrapper
-CCFLAGS =	-g -O3 -DNDEBUG
+CCFLAGS =	-g -O3 -DNDEBUG -Xcudafe --diag_suppress=unrecognized_pragma
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 

From 68d1c856b35344fe64e64d04e0fa39ded346c31c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 22 Apr 2022 11:27:08 -0400
Subject: [PATCH 20/20] fix typo

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

diff --git a/doc/src/fix_ttm.rst b/doc/src/fix_ttm.rst
index c2b4f2cf97..d146321395 100644
--- a/doc/src/fix_ttm.rst
+++ b/doc/src/fix_ttm.rst
@@ -217,7 +217,7 @@ units used.
 .. note::
 
   The electronic temperature at each grid point must be a non-zero
-  positive value, both initially, and as the temperature evovles over
+  positive value, both initially, and as the temperature evolves over
   time.  Thus you must use either the *set* or *infile* keyword or be
   restarting a simulation that used this fix previously.