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..5e06c14411 100644
--- a/.github/CODEOWNERS
+++ b/.github/CODEOWNERS
@@ -13,20 +13,21 @@ lib/kim/*             @ellio167
 lib/mesont/*          @iafoss
 
 # whole packages
+src/AMOEBA/*          @sjplimp
 src/COMPRESS/*        @rbberger
 src/GPU/*             @ndtrung81
 src/KOKKOS/*          @stanmoore1
 src/KIM/*             @ellio167
 src/LATTE/*           @cnegre
-src/MESSAGE/*         @sjplimp
 src/MLIAP/*           @athomps
 src/SNAP/*            @athomps
 src/SPIN/*            @julient31
 src/BROWNIAN/*        @samueljmcameron
 src/CG-DNA/*          @ohenrich
-src/CG-SDK/*          @akohlmey
+src/CG-SPICA/*        @yskmiyazaki
 src/COLVARS/*         @giacomofiorin
 src/DIELECTRIC/*      @ndtrung81
+src/ELECTRODE/*       @ludwig-ahrens
 src/FEP/*             @agiliopadua
 src/ML-HDNNP/*        @singraber
 src/INTEL/*           @wmbrownintel
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/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/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index b0b8bfd363..d4dcdcff88 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -154,6 +154,19 @@ endif()
 ########################################################################
 # User input options                                                   #
 ########################################################################
+# set path to python interpreter and thus enforcing python version if
+# 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)
@@ -194,6 +207,7 @@ option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF)
 
 set(STANDARD_PACKAGES
   ADIOS
+  AMOEBA
   ASPHERE
   ATC
   AWPMD
@@ -202,7 +216,7 @@ set(STANDARD_PACKAGES
   BPM
   BROWNIAN
   CG-DNA
-  CG-SDK
+  CG-SPICA
   CLASS2
   COLLOID
   COLVARS
@@ -358,6 +372,7 @@ pkg_depends(MPIIO MPI)
 pkg_depends(ATC MANYBODY)
 pkg_depends(LATBOLTZ MPI)
 pkg_depends(SCAFACOS MPI)
+pkg_depends(AMOEBA KSPACE)
 pkg_depends(DIELECTRIC KSPACE)
 pkg_depends(DIELECTRIC EXTRA-PAIR)
 pkg_depends(CG-DNA MOLECULE)
@@ -402,9 +417,11 @@ endif()
 
 if(PKG_MSCG OR PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_LATTE OR PKG_ELECTRODE)
   enable_language(C)
-  find_package(LAPACK)
-  find_package(BLAS)
-  if(NOT LAPACK_FOUND OR NOT BLAS_FOUND)
+  if (NOT USE_INTERNAL_LINALG)
+    find_package(LAPACK)
+    find_package(BLAS)
+  endif()
+  if(NOT LAPACK_FOUND OR NOT BLAS_FOUND OR USE_INTERNAL_LINALG)
     include(CheckGeneratorSupport)
     if(NOT CMAKE_GENERATOR_SUPPORT_FORTRAN)
       status(FATAL_ERROR "Cannot build internal linear algebra library as CMake build tool lacks Fortran support")
@@ -633,7 +650,7 @@ endif()
 # packages which selectively include variants based on enabled styles
 # e.g. accelerator packages
 ######################################################################
-foreach(PKG_WITH_INCL CORESHELL DPD-SMOOTH PHONON QEQ OPENMP KOKKOS OPT INTEL GPU)
+foreach(PKG_WITH_INCL CORESHELL DPD-SMOOTH MISC PHONON QEQ OPENMP KOKKOS OPT INTEL GPU)
   if(PKG_${PKG_WITH_INCL})
     include(Packages/${PKG_WITH_INCL})
   endif()
@@ -780,9 +797,13 @@ 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)
@@ -815,11 +836,17 @@ 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)
diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake
index 75569aa55d..243b5111de 100644
--- a/cmake/Modules/Packages/GPU.cmake
+++ b/cmake/Modules/Packages/GPU.cmake
@@ -233,7 +233,8 @@ elseif(GPU_API STREQUAL "OPENCL")
 elseif(GPU_API STREQUAL "HIP")
   if(NOT DEFINED HIP_PATH)
       if(NOT DEFINED ENV{HIP_PATH})
-          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 +262,8 @@ 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)")
@@ -340,7 +343,14 @@ elseif(GPU_API STREQUAL "HIP")
           VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} --fatbin --use_fast_math -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} ${HIP_CUDA_GENCODE} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_FILE}
           DEPENDS ${CU_FILE}
           COMMENT "Generating ${CU_NAME}.cubin")
-    endif()
+    elseif(HIP_PLATFORM STREQUAL "spirv")
+      configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY)
+
+      add_custom_command(OUTPUT ${CUBIN_FILE}
+        VERBATIM COMMAND ${HIP_HIPCC_EXECUTABLE} -c -O3 -DUSE_HIP -D_${GPU_PREC_SETTING} -DLAMMPS_${LAMMPS_SIZES} -I${LAMMPS_LIB_SOURCE_DIR}/gpu -o ${CUBIN_FILE} ${CU_CPP_FILE}
+        DEPENDS ${CU_CPP_FILE}
+        COMMENT "Gerating ${CU_NAME}.cubin")
+      endif()
 
     add_custom_command(OUTPUT ${CUBIN_H_FILE}
       COMMAND ${CMAKE_COMMAND} -D SOURCE_DIR=${CMAKE_CURRENT_SOURCE_DIR} -D VARNAME=${CU_NAME} -D HEADER_FILE=${CUBIN_H_FILE} -D SOURCE_FILE=${CUBIN_FILE} -P ${CMAKE_CURRENT_SOURCE_DIR}/Modules/GenerateBinaryHeader.cmake
diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index cf3d19c720..7f23a6f777 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -47,8 +47,8 @@ if(DOWNLOAD_KOKKOS)
   list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${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()
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/MDI.cmake b/cmake/Modules/Packages/MDI.cmake
index 88859f0285..d873c8f6d1 100644
--- a/cmake/Modules/Packages/MDI.cmake
+++ b/cmake/Modules/Packages/MDI.cmake
@@ -8,8 +8,8 @@ option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an al
 
 if(DOWNLOAD_MDI)
   message(STATUS "MDI download requested - we will build our own")
-  set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.3.2.tar.gz" CACHE STRING "URL for MDI tarball")
-  set(MDI_MD5 "836f5da400d8cff0f0e4435640f9454f" CACHE STRING "MD5 checksum for MDI tarball")
+  set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.1.tar.gz" CACHE STRING "URL for MDI tarball")
+  set(MDI_MD5 "f9505fccd4c79301a619f6452dad4ad9" CACHE STRING "MD5 checksum for MDI tarball")
   mark_as_advanced(MDI_URL)
   mark_as_advanced(MDI_MD5)
   enable_language(C)
@@ -26,8 +26,21 @@ if(DOWNLOAD_MDI)
   # detect if we have python development support and thus can enable python plugins
   set(MDI_USE_PYTHON_PLUGINS OFF)
   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 QUIET) # Deprecated since version 3.12
     if(PYTHONLIBS_FOUND)
+      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()
       set(MDI_USE_PYTHON_PLUGINS ON)
     endif()
   else()
@@ -44,7 +57,7 @@ if(DOWNLOAD_MDI)
   ExternalProject_Add(mdi_build
     URL     ${MDI_URL}
     URL_MD5 ${MDI_MD5}
-    CMAKE_ARGS ${CMAKE_REQUEST_PIC}
+    CMAKE_ARGS
     -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
     -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
     -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
@@ -54,6 +67,7 @@ if(DOWNLOAD_MDI)
     -Dlanguage=C
     -Dlibtype=STATIC
     -Dmpi=${MDI_USE_MPI}
+    -Dplugins=ON
     -Dpython_plugins=${MDI_USE_PYTHON_PLUGINS}
     UPDATE_COMMAND ""
     INSTALL_COMMAND ""
diff --git a/cmake/Modules/Packages/MISC.cmake b/cmake/Modules/Packages/MISC.cmake
new file mode 100644
index 0000000000..38207835a0
--- /dev/null
+++ b/cmake/Modules/Packages/MISC.cmake
@@ -0,0 +1,13 @@
+# pair style and fix srp/react depend on the fixes bond/break and bond/create from the MC package
+if(NOT PKG_MC)
+  get_property(LAMMPS_FIX_HEADERS GLOBAL PROPERTY FIX)
+  list(REMOVE_ITEM LAMMPS_FIX_HEADERS ${LAMMPS_SOURCE_DIR}/MISC/fix_srp_react.h)
+  set_property(GLOBAL PROPERTY FIX "${LAMMPS_FIX_HEADERS}")
+  get_property(LAMMPS_PAIR_HEADERS GLOBAL PROPERTY PAIR)
+  list(REMOVE_ITEM LAMMPS_PAIR_HEADERS ${LAMMPS_SOURCE_DIR}/MISC/pair_srp_react.h)
+  set_property(GLOBAL PROPERTY PAIR "${LAMMPS_PAIR_HEADERS}")
+  get_target_property(LAMMPS_SOURCES lammps SOURCES)
+  list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/MISC/fix_srp_react.cpp)
+  list(REMOVE_ITEM LAMMPS_SOURCES ${LAMMPS_SOURCE_DIR}/MISC/pair_srp_react.cpp)
+  set_property(TARGET lammps PROPERTY SOURCES "${LAMMPS_SOURCES}")
+endif()
diff --git a/cmake/Modules/Packages/ML-HDNNP.cmake b/cmake/Modules/Packages/ML-HDNNP.cmake
index f52d7ca6f3..f71d08f3ab 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.
@@ -75,7 +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
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/presets/all_off.cmake b/cmake/presets/all_off.cmake
index 895f26845f..3a7c58eaa3 100644
--- a/cmake/presets/all_off.cmake
+++ b/cmake/presets/all_off.cmake
@@ -3,6 +3,7 @@
 
 set(ALL_PACKAGES
   ADIOS
+  AMOEBA
   ASPHERE
   ATC
   AWPMD
@@ -11,7 +12,7 @@ set(ALL_PACKAGES
   BPM
   BROWNIAN
   CG-DNA
-  CG-SDK
+  CG-SPICA
   CLASS2
   COLLOID
   COLVARS
diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake
index 90b0f02c4b..8229baf652 100644
--- a/cmake/presets/all_on.cmake
+++ b/cmake/presets/all_on.cmake
@@ -5,6 +5,7 @@
 
 set(ALL_PACKAGES
   ADIOS
+  AMOEBA
   ASPHERE
   ATC
   AWPMD
@@ -13,7 +14,7 @@ set(ALL_PACKAGES
   BPM
   BROWNIAN
   CG-DNA
-  CG-SDK
+  CG-SPICA
   CLASS2
   COLLOID
   COLVARS
diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake
index 13cfee9018..c5d9a7bb89 100644
--- a/cmake/presets/mingw-cross.cmake
+++ b/cmake/presets/mingw-cross.cmake
@@ -1,4 +1,5 @@
 set(WIN_PACKAGES
+  AMOEBA
   ASPHERE
   ATC
   AWPMD
@@ -7,7 +8,7 @@ set(WIN_PACKAGES
   BPM
   BROWNIAN
   CG-DNA
-  CG-SDK
+  CG-SPICA
   CLASS2
   COLLOID
   COLVARS
diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake
index 5e408f17cf..4b26a51e23 100644
--- a/cmake/presets/most.cmake
+++ b/cmake/presets/most.cmake
@@ -3,13 +3,14 @@
 # are removed. The resulting binary should be able to run most inputs.
 
 set(ALL_PACKAGES
+  AMOEBA
   ASPHERE
   BOCS
   BODY
   BPM
   BROWNIAN
   CG-DNA
-  CG-SDK
+  CG-SPICA
   CLASS2
   COLLOID
   COLVARS
diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake
index ce5387cef9..21be0efefb 100644
--- a/cmake/presets/windows.cmake
+++ b/cmake/presets/windows.cmake
@@ -1,11 +1,12 @@
 set(WIN_PACKAGES
+  AMOEBA
   ASPHERE
   BOCS
   BODY
   BPM
   BROWNIAN
   CG-DNA
-  CG-SDK
+  CG-SPICA
   CLASS2
   COLLOID
   COLVARS
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/lammps.1 b/doc/lammps.1
index 5f1c25867e..f1a3d0f2f9 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,7 +1,7 @@
-.TH LAMMPS "1" "23 June 2022" "2022-6-23"
+.TH LAMMPS "1" "3 August 2022" "2022-8-3"
 .SH NAME
 .B LAMMPS
-\- Molecular Dynamics Simulator.  Version 23 June 2022
+\- Molecular Dynamics Simulator.  Version 3 August 2022
 
 .SH SYNOPSIS
 .B lmp
@@ -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
diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst
index 14d0e290aa..0f5f5f8064 100644
--- a/doc/src/Build_extras.rst
+++ b/doc/src/Build_extras.rst
@@ -123,6 +123,7 @@ CMake build
    -D GPU_API=value             # value = opencl (default) or cuda or hip
    -D GPU_PREC=value            # precision setting
                                 # value = double or mixed (default) or single
+   -D HIP_PATH                  # path to HIP installation. Must be set if GPU_API=HIP
    -D GPU_ARCH=value            # primary GPU hardware choice for GPU_API=cuda
                                 # value = sm_XX, see below
                                 # default is sm_50
@@ -179,10 +180,17 @@ set appropriate environment variables. Some variables such as
 :code:`HCC_AMDGPU_TARGET` (for ROCm <= 4.0) or :code:`CUDA_PATH` are necessary for :code:`hipcc`
 and the linker to work correctly.
 
+Using CHIP-SPV implementation of HIP is now supported. It allows one to run HIP
+code on Intel GPUs via the OpenCL or Level Zero backends. To use CHIP-SPV, you must
+set :code:`-DHIP_USE_DEVICE_SORT=OFF` in your CMake command line as CHIP-SPV does not
+yet support hipCUB. The use of HIP for Intel GPUs is still experimental so you
+should only use this option in preparations to run on Aurora system at ANL.
+
 .. code:: bash
 
    # AMDGPU target (ROCm <= 4.0)
    export HIP_PLATFORM=hcc
+   export HIP_PATH=/path/to/HIP/install
    export HCC_AMDGPU_TARGET=gfx906
    cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=gfx906 -D CMAKE_CXX_COMPILER=hipcc ..
    make -j 4
@@ -191,6 +199,7 @@ and the linker to work correctly.
 
    # AMDGPU target (ROCm >= 4.1)
    export HIP_PLATFORM=amd
+   export HIP_PATH=/path/to/HIP/install
    cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=gfx906 -D CMAKE_CXX_COMPILER=hipcc ..
    make -j 4
 
@@ -199,10 +208,20 @@ and the linker to work correctly.
    # CUDA target (not recommended, use GPU_ARCH=cuda)
    # !!! DO NOT set CMAKE_CXX_COMPILER !!!
    export HIP_PLATFORM=nvcc
+   export HIP_PATH=/path/to/HIP/install
    export CUDA_PATH=/usr/local/cuda
    cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=sm_70 ..
    make -j 4
 
+.. code:: bash
+
+   # SPIR-V target (Intel GPUs)
+   export HIP_PLATFORM=spirv
+   export HIP_PATH=/path/to/HIP/install
+   export CMAKE_CXX_COMPILER=<hipcc/clang++>
+   cmake -D PKG_GPU=on -D GPU_API=HIP ..
+   make -j 4
+
 Traditional make
 ^^^^^^^^^^^^^^^^
 
@@ -788,8 +807,10 @@ library.
 
       .. code-block:: bash
 
-         -D DOWNLOAD_LATTE=value    # download LATTE for build, value = no (default) or yes
-         -D LATTE_LIBRARY=path      # LATTE library file (only needed if a custom location)
+         -D DOWNLOAD_LATTE=value      # download LATTE for build, value = no (default) or yes
+         -D LATTE_LIBRARY=path        # LATTE library file (only needed if a custom location)
+         -D USE_INTERNAL_LINALG=value # Use the internal linear algebra library instead of LAPACK
+                                      #   value = no (default) or yes
 
       If ``DOWNLOAD_LATTE`` is set, the LATTE library will be downloaded
       and built inside the CMake build directory.  If the LATTE library
@@ -797,6 +818,13 @@ library.
       ``LATTE_LIBRARY`` is the filename (plus path) of the LATTE library
       file, not the directory the library file is in.
 
+      The LATTE library requires LAPACK (and BLAS) and CMake can identify
+      their locations and pass that info to the LATTE build script. But
+      on some systems this triggers a (current) limitation of CMake and
+      the configuration will fail. Try enabling ``USE_INTERNAL_LINALG`` in
+      those cases to use the bundled linear algebra library and work around
+      the limitation.
+
    .. tab:: Traditional make
 
       You can download and build the LATTE library manually if you
@@ -1913,14 +1941,25 @@ 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)
+         -D USE_INTERNAL_LINALG=value # Use the internal linear algebra library instead of LAPACK
+                                      #   value = no (default) or yes
 
-      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
-      Intel compilers. Set the ``QUIP_LIBRARY`` variable if you want to use a previously compiled
-      and installed QUIP library and CMake cannot find it.
+      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 Intel compilers. Set the ``QUIP_LIBRARY`` variable if you
+      want to use a previously compiled and installed QUIP library and
+      CMake cannot find it.
+
+      The QUIP library requires LAPACK (and BLAS) and CMake can identify
+      their locations and pass that info to the QUIP build script. But
+      on some systems this triggers a (current) limitation of CMake and
+      the configuration will fail. Try enabling ``USE_INTERNAL_LINALG`` in
+      those cases to use the bundled linear algebra library and work around
+      the limitation.
 
    .. tab:: Traditional make
 
diff --git a/doc/src/Build_manual.rst b/doc/src/Build_manual.rst
index 90633d0811..d91ac94be5 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
@@ -252,6 +249,5 @@ 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/Commands.rst b/doc/src/Commands.rst
index 72a98159ff..32920b75fb 100644
--- a/doc/src/Commands.rst
+++ b/doc/src/Commands.rst
@@ -21,6 +21,7 @@ commands in it are used to define a LAMMPS simulation.
    Commands_pair
    Commands_bond
    Commands_kspace
+   Commands_dump
 
 .. toctree::
    :maxdepth: 1
diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst
index a868ad84fc..5e309c3ed0 100644
--- a/doc/src/Commands_all.rst
+++ b/doc/src/Commands_all.rst
@@ -10,6 +10,7 @@
    * :ref:`Dihedral styles <dihedral>`
    * :ref:`Improper styles <improper>`
    * :doc:`KSpace styles <Commands_kspace>`
+   * :doc:`Dump styles <Commands_dump>`
 
 General commands
 ================
diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst
index 28c0882c56..e230426ab9 100644
--- a/doc/src/Commands_bond.rst
+++ b/doc/src/Commands_bond.rst
@@ -10,6 +10,7 @@
    * :ref:`Dihedral styles <dihedral>`
    * :ref:`Improper styles <improper>`
    * :doc:`KSpace styles <Commands_kspace>`
+   * :doc:`Dump styles <Commands_dump>`
 
 .. _bond:
 
@@ -74,6 +75,7 @@ OPT.
    *
    *
    *
+   * :doc:`amoeba <angle_amoeba>`
    * :doc:`charmm (iko) <angle_charmm>`
    * :doc:`class2 (ko) <angle_class2>`
    * :doc:`class2/p6 <angle_class2>`
@@ -92,7 +94,7 @@ OPT.
    * :doc:`harmonic (iko) <angle_harmonic>`
    * :doc:`mm3 <angle_mm3>`
    * :doc:`quartic (o) <angle_quartic>`
-   * :doc:`sdk (o) <angle_sdk>`
+   * :doc:`spica (o) <angle_spica>`
    * :doc:`table (o) <angle_table>`
 
 .. _dihedral:
@@ -152,6 +154,7 @@ OPT.
    *
    *
    *
+   * :doc:`amoeba <improper_amoeba>`
    * :doc:`class2 (ko) <improper_class2>`
    * :doc:`cossq (o) <improper_cossq>`
    * :doc:`cvff (io) <improper_cvff>`
diff --git a/doc/src/Commands_compute.rst b/doc/src/Commands_compute.rst
index bb0c3e9c2a..682a75f201 100644
--- a/doc/src/Commands_compute.rst
+++ b/doc/src/Commands_compute.rst
@@ -10,6 +10,7 @@
    * :ref:`Dihedral styles <dihedral>`
    * :ref:`Improper styles <improper>`
    * :doc:`KSpace styles <Commands_kspace>`
+   * :doc:`Dump styles <Commands_dump>`
 
 Compute commands
 ================
diff --git a/doc/src/Commands_dump.rst b/doc/src/Commands_dump.rst
new file mode 100644
index 0000000000..12dd7b2321
--- /dev/null
+++ b/doc/src/Commands_dump.rst
@@ -0,0 +1,56 @@
+.. table_from_list::
+   :columns: 3
+
+   * :doc:`General commands <Commands_all>`
+   * :doc:`Fix styles <Commands_fix>`
+   * :doc:`Compute styles <Commands_compute>`
+   * :doc:`Pair styles <Commands_pair>`
+   * :ref:`Bond styles <bond>`
+   * :ref:`Angle styles <angle>`
+   * :ref:`Dihedral styles <dihedral>`
+   * :ref:`Improper styles <improper>`
+   * :doc:`KSpace styles <Commands_kspace>`
+   * :doc:`Dump styles <Commands_dump>`
+
+Dump commands
+=============
+
+An alphabetic list of all LAMMPS :doc:`dump <dump>` commands.
+
+.. table_from_list::
+   :columns: 5
+
+   * :doc:`atom <dump>`
+   * :doc:`atom/adios <dump_adios>`
+   * :doc:`atom/gz <dump>`
+   * :doc:`atom/mpiio <dump>`
+   * :doc:`atom/zstd <dump>`
+   * :doc:`cfg <dump>`
+   * :doc:`cfg/gz <dump>`
+   * :doc:`cfg/mpiio <dump>`
+   * :doc:`cfg/uef <dump_cfg_uef>`
+   * :doc:`cfg/zstd <dump>`
+   * :doc:`custom <dump>`
+   * :doc:`custom/adios <dump_adios>`
+   * :doc:`custom/gz <dump>`
+   * :doc:`custom/mpiio <dump>`
+   * :doc:`custom/zstd <dump>`
+   * :doc:`dcd <dump>`
+   * :doc:`deprecated <dump>`
+   * :doc:`h5md <dump_h5md>`
+   * :doc:`image <dump_image>`
+   * :doc:`local <dump>`
+   * :doc:`local/gz <dump>`
+   * :doc:`local/zstd <dump>`
+   * :doc:`molfile <dump_molfile>`
+   * :doc:`movie <dump_image>`
+   * :doc:`netcdf <dump_netcdf>`
+   * :doc:`netcdf/mpiio <dump>`
+   * :doc:`vtk <dump_vtk>`
+   * :doc:`xtc <dump>`
+   * :doc:`xyz <dump>`
+   * :doc:`xyz/gz <dump>`
+   * :doc:`xyz/mpiio <dump>`
+   * :doc:`xyz/zstd <dump>`
+   * :doc:`yaml <dump>`
+
diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst
index 7dc3f324b4..cb61cbe17b 100644
--- a/doc/src/Commands_fix.rst
+++ b/doc/src/Commands_fix.rst
@@ -10,6 +10,7 @@
    * :ref:`Dihedral styles <dihedral>`
    * :ref:`Improper styles <improper>`
    * :doc:`KSpace styles <Commands_kspace>`
+   * :doc:`Dump styles <Commands_dump>`
 
 Fix commands
 ============
@@ -28,6 +29,8 @@ OPT.
    * :doc:`adapt/fep <fix_adapt_fep>`
    * :doc:`addforce <fix_addforce>`
    * :doc:`addtorque <fix_addtorque>`
+   * :doc:`amoeba/bitorsion <fix_amoeba_bitorsion>`
+   * :doc:`amoeba/pitorsion <fix_amoeba_pitorsion>`
    * :doc:`append/atoms <fix_append_atoms>`
    * :doc:`atc <fix_atc>`
    * :doc:`atom/swap <fix_atom_swap>`
@@ -103,7 +106,7 @@ OPT.
    * :doc:`lb/viscous <fix_lb_viscous>`
    * :doc:`lineforce <fix_lineforce>`
    * :doc:`manifoldforce <fix_manifoldforce>`
-   * :doc:`mdi/aimd <fix_mdi_aimd>`
+   * :doc:`mdi/qm <fix_mdi_qm>`
    * :doc:`meso/move <fix_meso_move>`
    * :doc:`mol/swap <fix_mol_swap>`
    * :doc:`momentum (k) <fix_momentum>`
diff --git a/doc/src/Commands_kspace.rst b/doc/src/Commands_kspace.rst
index 0f64338415..088789e321 100644
--- a/doc/src/Commands_kspace.rst
+++ b/doc/src/Commands_kspace.rst
@@ -10,6 +10,7 @@
    * :ref:`Dihedral styles <dihedral>`
    * :ref:`Improper styles <improper>`
    * :doc:`KSpace styles <Commands_kspace>`
+   * :doc:`Dump styles <Commands_dump>`
 
 KSpace solvers
 ==============
diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index f902b40b29..5ec352e92f 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -10,6 +10,7 @@
    * :ref:`Dihedral styles <dihedral>`
    * :ref:`Improper styles <improper>`
    * :doc:`KSpace styles <Commands_kspace>`
+   * :doc:`Dump styles <Commands_dump>`
 
 Pair_style potentials
 ======================
@@ -38,6 +39,7 @@ OPT.
    * :doc:`agni (o) <pair_agni>`
    * :doc:`airebo (io) <pair_airebo>`
    * :doc:`airebo/morse (io) <pair_airebo>`
+   * :doc:`amoeba <pair_amoeba>`
    * :doc:`atm <pair_atm>`
    * :doc:`awpmd/cut <pair_awpmd>`
    * :doc:`beck (go) <pair_beck>`
@@ -124,6 +126,7 @@ OPT.
    * :doc:`hbond/dreiding/lj (o) <pair_hbond_dreiding>`
    * :doc:`hbond/dreiding/morse (o) <pair_hbond_dreiding>`
    * :doc:`hdnnp <pair_hdnnp>`
+   * :doc:`hippo <pair_amoeba>`
    * :doc:`ilp/graphene/hbn (t) <pair_ilp_graphene_hbn>`
    * :doc:`ilp/tmd (t) <pair_ilp_tmd>`
    * :doc:`kolmogorov/crespi/full <pair_kolmogorov_crespi_full>`
@@ -179,9 +182,9 @@ OPT.
    * :doc:`lj/long/tip4p/long (o) <pair_lj_long>`
    * :doc:`lj/mdf <pair_mdf>`
    * :doc:`lj/relres (o) <pair_lj_relres>`
-   * :doc:`lj/sdk (gko) <pair_sdk>`
-   * :doc:`lj/sdk/coul/long (go) <pair_sdk>`
-   * :doc:`lj/sdk/coul/msm (o) <pair_sdk>`
+   * :doc:`lj/spica (gko) <pair_spica>`
+   * :doc:`lj/spica/coul/long (go) <pair_spica>`
+   * :doc:`lj/spica/coul/msm (o) <pair_spica>`
    * :doc:`lj/sf/dipole/sf (go) <pair_dipole>`
    * :doc:`lj/smooth (go) <pair_lj_smooth>`
    * :doc:`lj/smooth/linear (o) <pair_lj_smooth_linear>`
@@ -194,7 +197,7 @@ OPT.
    * :doc:`lubricateU/poly <pair_lubricateU>`
    * :doc:`mdpd <pair_mesodpd>`
    * :doc:`mdpd/rhosum <pair_mesodpd>`
-   * :doc:`meam <pair_meam>`
+   * :doc:`meam (k) <pair_meam>`
    * :doc:`meam/spline (o) <pair_meam_spline>`
    * :doc:`meam/sw/spline <pair_meam_sw_spline>`
    * :doc:`mesocnt <pair_mesocnt>`
@@ -268,6 +271,7 @@ OPT.
    * :doc:`spin/magelec <pair_spin_magelec>`
    * :doc:`spin/neel <pair_spin_neel>`
    * :doc:`srp <pair_srp>`
+   * :doc:`srp/react <pair_srp>`
    * :doc:`sw (giko) <pair_sw>`
    * :doc:`sw/angle/table <pair_sw_angle_table>`
    * :doc:`sw/mod (o) <pair_sw>`
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
diff --git a/doc/src/Developer.rst b/doc/src/Developer.rst
index bb10fcffd7..dc3fac94ce 100644
--- a/doc/src/Developer.rst
+++ b/doc/src/Developer.rst
@@ -17,6 +17,7 @@ of time and requests from the LAMMPS user community.
    Developer_flow
    Developer_write
    Developer_notes
+   Developer_updating
    Developer_plugins
    Developer_unittest
    Classes
diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst
new file mode 100644
index 0000000000..1913a38cbd
--- /dev/null
+++ b/doc/src/Developer_updating.rst
@@ -0,0 +1,384 @@
+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 developer@lammps.org in case you run across an issue that is not
+(yet) listed here.  Please also review the latest information about the
+LAMMPS :doc:`programming style conventions <Modify_style>`, especially
+if you are considering to submit the updated version for inclusion into
+the LAMMPS distribution.
+
+Available topics in 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`_
+
+----
+
+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:: TBD
+
+This change splits the GLOBAL and PERATOM modes of fix STORE into two
+separate fixes STORE/GLOBAL and STORE/PERATOM.  There was very little
+shared code between the two fix STORE modes and the two different code
+paths had to be prefixed with if statements.  Furthermore, some flags
+were used differently in the two modes leading to confusion.  Splitting
+the code into two fix styles, makes it more easily maintainable.  Since
+these are internal fixes, there is no user visible change.
+
+Old:
+
+.. code-block:: C++
+
+   #include "fix_store.h"
+
+   FixStore *fix = dynamic_cast<FixStore *>(
+      modify->add_fix(fmt::format("{} {} STORE peratom 1 13",id_pole,group->names[0]));
+
+   FixStore *fix = dynamic_cast<FixStore *>(modify->get_fix_by_id(id_pole));
+
+New:
+
+.. code-block:: C++
+
+   #include "fix_store_peratom.h"
+
+   FixStorePeratom *fix = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 13",id_pole,group->names[0]));
+
+   FixStorePeratom *fix = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_pole));
+
+Old:
+
+.. code-block:: C++
+
+   #include "fix_store.h"
+
+   FixStore *fix = dynamic_cast<FixStore *>(
+      modify->add_fix(fmt::format("{} {} STORE global 1 1",id_fix,group->names[igroup]));
+
+   FixStore *fix = dynamic_cast<FixStore *>(modify->get_fix_by_id(id_fix));
+
+New:
+
+.. code-block:: C++
+
+   #include "fix_store_global.h"
+
+   FixStoreGlobal *fix = dynamic_cast<FixStoreGlobal *>(
+      modify->add_fix(fmt::format("{} {} STORE/GLOBAL 1 1",id_fix,group->names[igroup]));
+
+   FixStoreGlobal *fix = dynamic_cast<FixStoreGlobal *>(modify->get_fix_by_id(id_fix));
+
+This change is **required** or else the code will not compile.
diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index 0932276a58..43f12ef377 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -154,6 +154,9 @@ and parsing files or arguments.
 .. doxygenfunction:: trim_and_count_words
    :project: progguide
 
+.. doxygenfunction:: join_words
+   :project: progguide
+
 .. doxygenfunction:: split_words
    :project: progguide
 
diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst
index 4e216828d3..79eccf037b 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.
 
@@ -1291,7 +1232,7 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
 *Cannot use chosen neighbor list style with lj/gromacs/kk*
    Self-explanatory.
 
-*Cannot use chosen neighbor list style with lj/sdk/kk*
+*Cannot use chosen neighbor list style with lj/spica/kk*
    That style is not supported by Kokkos.
 
 *Cannot use chosen neighbor list style with pair eam/kk*
@@ -1659,10 +1600,10 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
 *Cannot use newton pair with lj/gromacs/gpu pair style*
    Self-explanatory.
 
-*Cannot use newton pair with lj/sdk/coul/long/gpu pair style*
+*Cannot use newton pair with lj/spica/coul/long/gpu pair style*
    Self-explanatory.
 
-*Cannot use newton pair with lj/sdk/gpu pair style*
+*Cannot use newton pair with lj/spica/gpu pair style*
    Self-explanatory.
 
 *Cannot use newton pair with lj96/cut/gpu pair style*
@@ -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.
 
@@ -6782,7 +6782,7 @@ keyword to allow for additional bonds to be formed
    This is because the computation of constraint forces within a water
    molecule adds forces to atoms owned by other processors.
 
-*Pair style lj/sdk/coul/long/gpu requires atom attribute q*
+*Pair style lj/spica/coul/long/gpu requires atom attribute q*
    The atom style defined does not have this attribute.
 
 *Pair style nb3b/harmonic requires atom IDs*
diff --git a/doc/src/Errors_warnings.rst b/doc/src/Errors_warnings.rst
index ab06ac523c..f488eaaa88 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.
@@ -810,4 +810,3 @@ 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.
-
diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst
index 0f1abcd7d7..b4f14bccfa 100644
--- a/doc/src/Howto.rst
+++ b/doc/src/Howto.rst
@@ -65,6 +65,7 @@ Force fields howto
    :maxdepth: 1
 
    Howto_bioFF
+   Howto_amoeba
    Howto_tip3p
    Howto_tip4p
    Howto_spc
diff --git a/doc/src/Howto_amoeba.rst b/doc/src/Howto_amoeba.rst
new file mode 100644
index 0000000000..c6df8a9b5c
--- /dev/null
+++ b/doc/src/Howto_amoeba.rst
@@ -0,0 +1,324 @@
+AMOEBA and HIPPO force fields
+=============================
+
+The AMOEBA and HIPPO polarizable force fields were developed by Jay
+Ponder's group at the U Washington at St Louis.  The LAMMPS
+implementation is based on Fortran 90 code provided by the Ponder
+group in their `Tinker MD software <https://dasher.wustl.edu/tinker/>`_.
+
+The current implementation (July 2022) of AMOEBA in LAMMPS matches the
+version discussed in :ref:`(Ponder) <amoeba-Ponder>`, :ref:`(Ren)
+<amoeba-Ren>`, and :ref:`(Shi) <amoeba-Shi>`.  Likewise the current
+implementation of HIPPO in LAMMPS matches the version discussed in
+:ref:`(Rackers) <amoeba-Rackers>`.
+
+These force fields can be used when polarization effects are desired
+in simulations of water, organic molecules, and biomolecules including
+proteins, provided that parameterizations (Tinker PRM force field
+files) are available for the systems you are interested in.  Files in
+the LAMMPS potentials directory with a "amoeba" or "hippo" suffix can
+be used.  The Tinker distribution and website have additional force
+field files as well:
+`https://github.com/TinkerTools/tinker/tree/release/params
+<https://github.com/TinkerTools/tinker/tree/release/params>`_.
+
+Note that currently, HIPPO can only be used for water systems, but
+HIPPO files for a variety of small organic and biomolecules are in
+preparation by the Ponder group.  Those force field files will be
+included in the LAMMPS distribution when available.
+
+To use the AMOEBA or HIPPO force fields, a simulation must be 3d, and
+fully periodic or fully non-periodic, and use an orthogonal (not
+triclinic) simulation box.
+
+----------
+
+The AMOEBA and HIPPO force fields contain the following terms in their
+energy (U) computation.  Further details for AMOEBA equations are in
+:ref:`(Ponder) <amoeba-Ponder>`, further details for the HIPPO
+equations are in :ref:`(Rackers) <amoeba-Rackers>`.
+
+.. math::
+
+  U & = U_{intermolecular} + U_{intramolecular} \\
+  U_{intermolecular} & = U_{hal} + U_{repulsion} + U_{dispersion} + U_{multipole} + U_{polar} + U_{qxfer} \\
+  U_{intramolecular} & = U_{bond} + U_{angle} + U_{torsion} + U_{oop} + U_{b\theta} + U_{UB} + U_{pitorsion} + U_{bitorsion}
+
+For intermolecular terms, the AMOEBA force field includes only the
+:math:`U_{hal}`, :math:`U_{multipole}`, :math:`U_{polar}` terms.  The
+HIPPO force field includes all but the :math:`U_{hal}` term.  In
+LAMMPS, these are all computed by the :doc:`pair_style amoeba or hippo
+<pair_style>` command.  Note that the :math:`U_{multipole}` and
+:math:`U_{polar}` terms in this formula are not the same for the
+AMOEBA and HIPPO force fields.
+
+For intramolecular terms, the :math:`U_{bond}`, :math:`U_{angle}`,
+:math:`U_{torsion}`, :math:`U_{oop}` terms are computed by the
+:doc:`bond_style class2 <bond_class2>` :doc:`angle_style amoeba
+<angle_amoeba>`, :doc:`dihedral_style fourier <dihedral_fourier>`, and
+:doc:`improper_style amoeba <improper_amoeba>` commands respectively.
+The :doc:`angle_style amoeba <angle_amoeba>` command includes the
+:math:`U_{b\theta}` bond-angle cross term, and the :math:`U_{UB}` term
+for a Urey-Bradley bond contribution between the I,K atoms in the IJK
+angle.
+
+The :math:`U_{pitorsion}` term is computed by the :doc:`fix
+amoeba/pitorsion <fix_amoeba_pitorsion>` command.  It computes 6-body
+interaction between a pair of bonded atoms which each have 2
+additional bond partners.
+
+The :math:`U_{bitorsion}` term is computed by the :doc:`fix
+amoeba/bitorsion <fix_amoeba_bitorsion>` command.  It computes 5-body
+interaction between two 4-body torsions (dihedrals) which overlap,
+having 3 atoms in common.
+
+These command doc pages have additional details on the terms they
+compute:
+
+* :doc:`pair_style amoeba or hippo <pair_amoeba>`
+* :doc:`bond_style class2 <bond_class2>`
+* :doc:`angle_style amoeba <angle_amoeba>`
+* :doc:`dihedral_style fourier <dihedral_fourier>`
+* :doc:`improper_style amoeba <improper_amoeba>`
+* :doc:`fix amoeba/pitorsion <fix_amoeba_pitorsion>`
+* :doc:`fix amoeba/bitorsion <fix_amoeba_bitorsion>`
+
+----------
+
+To use the AMOEBA or HIPPO force fields in LAMMPS, use commands like
+the following appropriately in your input script.  The only change
+needed for AMOEBA vs HIPPO simulation is for the :doc:`pair_style
+<pair_style>` and :doc:`pair_coeff <pair_coeff>` commands, as shown
+below.  See examples/amoeba for example input scripts for both AMOEBA
+and HIPPO.
+
+.. code-block:: LAMMPS
+
+   units              real                           # required
+   atom_style         amoeba
+   bond_style         class2                         # CLASS2 package
+   angle_style        amoeba
+   dihedral_style     fourier                        # EXTRA-MOLECULE package
+   improper_style     amoeba
+                                                     # required per-atom data
+   fix                amtype all property/atom i_amtype ghost yes
+   fix                extra all property/atom &
+                      i_amgroup i_ired i_xaxis i_yaxis i_zaxis d_pval ghost yes
+   fix                polaxe all property/atom i_polaxe
+
+   fix                pit all amoeba/pitorsion       # PiTorsion terms in FF
+   fix_modify         pit energy yes
+                                                     # Bitorsion terms in FF
+   fix                bit all amoeba/bitorsion bitorsion.ubiquitin.data
+   fix_modify         bit energy yes
+
+   read_data          data.ubiquitin fix amtype NULL "Tinker Types" &
+                      fix pit "pitorsion types" "PiTorsion Coeffs" &
+                      fix pit pitorsions PiTorsions &
+                      fix bit bitorsions BiTorsions
+
+   pair_style         amoeba                          # AMOEBA FF
+   pair_coeff         * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+
+   pair_style         hippo                           # HIPPO FF
+   pair_coeff         * * hippo_water.prm hippo_water.key
+
+   special_bonds      lj/coul 0.5 0.5 0.5 one/five yes     # 1-5 neighbors
+
+The data file read by the :doc:`read_data <read_data>` command should
+be created by the tools/tinker/tinker2lmp.py conversion program
+described below.  It will create a section in the data file with the
+header "Tinker Types".  A :doc:`fix property/atom <fix_property_atom>`
+command for the data must be specified before the read_data command.
+In the example above the fix ID is *amtype*.
+
+Similarly, if the system you are simulating defines AMOEBA/HIPPO
+pitorsion or bitorsion interactions, there will be entries in the data
+file for those interactions.  They require a :doc:`fix
+amoeba/pitortion <fix_amoeba_pitorsion>` and :doc:`fix
+amoeba/bitorsion <fix_amoeba_bitorsion>` command be defined.  In the
+example above, the IDs for these two fixes are *pit* and *bit*.
+
+Of course, if the system being modeled does not have one or more of
+the following -- bond, angle, dihedral, improper, pitorsion,
+bitorsion interactions -- then the corresponding style and fix
+commands above do not need to be used.  See the example scripts in
+examples/amoeba for water systems as examples; they are simpler than
+what is listed above.
+
+The two :doc:`fix property/atom <fix_property_atom>` commands with IDs
+(in the example above) *extra* and *polaxe* are also needed to define
+internal per-atom quantities used by the AMOEBA and HIPPO force
+fields.
+
+The :doc:`pair_coeff <pair_coeff>` command used for either the AMOEBA
+or HIPPO force field takes two arguments for Tinker force field files,
+namely a PRM and KEY file.  The keyfile can be specified as NULL and
+default values for a various settings will be used.  Note that these 2
+files are meant to allow use of native Tinker files as-is.  However
+LAMMPS does not support all the options which can be included
+in a Tinker PRM or KEY file.  See specifics below.
+
+A :doc:`special_bonds <special_bonds>` command with the *one/five*
+option is required, since the AMOEBA/HIPPO force fields define
+weighting factors for not only 1-2, 1-3, 1-4 interactions, but also
+1-5 interactions.  This command will trigger a per-atom list of 1-5
+neighbors to be generated.  The AMOEBA and HIPPO force fields define
+their own custom weighting factors for all the 1-2, 1-3, 1-4, 1-5
+terms which in the Tinker PRM and KEY files; they can be different for
+different terms in the force field.
+
+In addition to the list above, these command doc pages have additional
+details:
+
+* :doc:`atom_style amoeba <atom_style>`
+* :doc:`fix property/atom <fix_property_atom>`
+* :doc:`special_bonds <special_bonds>`
+
+----------
+
+Tinker PRM and KEY files
+
+A Tinker PRM file is composed of sections, each of which has multiple
+lines.  This is the list of PRM sections LAMMPS knows how to parse and
+use.  Any other sections are skipped:
+
+* Angle Bending Parameters
+* Atom Type Definitions
+* Atomic Multipole Parameters
+* Bond Stretching Parameters
+* Charge Penetration Parameters
+* Charge Transfer Parameters
+* Dipole Polarizability Parameters
+* Dispersion Parameters
+* Force Field Definition
+* Literature References
+* Out-of-Plane Bend Parameters
+* Pauli Repulsion Parameters
+* Pi-Torsion Parameters
+* Stretch-Bend Parameters
+* Torsion-Torsion Parameters
+* Torsional Parameters
+* Urey-Bradley Parameters
+* Van der Waals Pair Parameters
+* Van der Waals Parameters
+
+A Tinker KEY file is composed of lines, each of which has a keyword
+followed by zero or more parameters.  This is the list of keywords
+LAMMPS knows how to parse and use in the same manner Tinker does.  Any
+other keywords are skipped.  The value in parenthesis is the default
+value for the keyword if it is not specified, or if the keyfile in the
+:doc:`pair_coeff <pair_coeff>` command is specified as NULL:
+
+* a-axis (0.0)
+* b-axis (0.0)
+* c-axis (0.0)
+* ctrn-cutoff (6.0)
+* ctrn-taper (0.9 * ctrn-cutoff)
+* cutoff
+* delta-halgren (0.07)
+* dewald (no long-range dispersion unless specified)
+* dewald-alpha (0.4)
+* dewald-cutoff (7.0)
+* dispersion-cutoff (9.0)
+* dispersion-taper (9.0 * dispersion-cutoff)
+* dpme-grid
+* dpme-order (4)
+* ewald (no long-range electrostatics unless specified)
+* ewald-alpha (0.4)
+* ewald-cutoff (7.0)
+* gamma-halgren (0.12)
+* mpole-cutoff (9.0)
+* mpole-taper (0.65 * mpole-cutoff)
+* pcg-guess (enabled by default)
+* pcg-noguess (disable pcg-guess if specified)
+* pcg-noprecond (disable pcg-precond if specified)
+* pcg-peek (1.0)
+* pcg-precond (enabled by default)
+* pewald-alpha (0.4)
+* pme-grid
+* pme-order (5)
+* polar-eps (1.0e-6)
+* polar-iter (100)
+* polar-predict (no prediction operation unless specified)
+* ppme-order (5)
+* repulsion-cutoff (6.0)
+* repulsion-taper (0.9 * repulsion-cutoff)
+* taper
+* usolve-cutoff (4.5)
+* usolve-diag (2.0)
+* vdw-cutoff (9.0)
+* vdw-taper (0.9 * vdw-cutoff)
+
+----------
+
+Tinker2lmp.py tool
+
+This conversion tool is found in the tools/tinker directory.
+As shown in examples/amoeba/README, these commands produce
+the data files found in examples/amoeba, and also illustrate
+all the options available to use with the tinker2lmp.py script:
+
+.. code-block:: bash
+
+   % python tinker2lmp.py -xyz water_dimer.xyz -amoeba amoeba_water.prm -data data.water_dimer.amoeba                # AMOEBA non-periodic system
+   % python tinker2lmp.py -xyz water_dimer.xyz -hippo hippo_water.prm -data data.water_dimer.hippo                   # HIPPO non-periodic system
+   % python tinker2lmp.py -xyz water_box.xyz -amoeba amoeba_water.prm -data data.water_box.amoeba -pbc 18.643 18.643 18.643    # AMOEBA periodic system
+   % python tinker2lmp.py -xyz water_box.xyz -hippo hippo_water.prm -data data.water_box.hippo -pbc 18.643 18.643 18.643       # HIPPO periodic system
+   % python tinker2lmp.py -xyz ubiquitin.xyz -amoeba amoeba_ubiquitin.prm -data data.ubiquitin.new -pbc 54.99 41.91 41.91 -bitorsion bitorsion.ubiquitin.data.new   # system with bitorsions
+
+Switches and their arguments may be specified in any order.
+
+The -xyz switch is required and specifies an input XYZ file as an
+argument.  The format of this file is an extended XYZ format defined
+and used by Tinker for its input.  Example \*.xyz files are in the
+examples/amoeba directory.  The file lists the atoms in the system.
+Each atom has the following information: Tinker species name (ignored
+by LAMMPS), xyz coordinates, Tinker numeric type, and a list of atom
+IDs the atom is bonded to.
+
+Here is more information about the extended XYZ format defined and
+used by Tinker, and links to programs that convert standard PDB files
+to the extended XYZ format:
+
+* `http://openbabel.org/docs/current/FileFormats/Tinker_XYZ_format.html <http://openbabel.org/docs/current/FileFormats/Tinker_XYZ_format.html>`_
+* `https://github.com/emleddin/pdbxyz-xyzpdb <https://github.com/emleddin/pdbxyz-xyzpdb>`_
+* `https://github.com/TinkerTools/tinker/blob/release/source/pdbxyz.f <https://github.com/TinkerTools/tinker/blob/release/source/pdbxyz.f>`_
+
+The -amoeba or -hippo switch is required.  It specifies an input
+AMOEBA or HIPPO PRM force field file as an argument.  This should be
+the same file used by the :doc:`pair_style <pair_style>` command in
+the input script.
+
+The -data switch is required.  It specifies an output file name for
+the LAMMPS data file that will be produced.
+
+For periodic systems, the -pbc switch is required.  It specifies the
+periodic box size for each dimension (x,y,z).  For a Tinker simulation
+these are specified in the KEY file.
+
+The -bitorsion switch is only needed if the system contains Tinker
+bitorsion interactions.  The data for each type of bitorsion
+interaction will be written to the specified file, and read by the
+:doc:`fix amoeba/bitorsion <fix_amoeba_bitorsion>` command.  The data
+includes 2d arrays of values to which splines are fit, and thus is not
+compatible with the LAMMPS data file format.
+
+----------
+
+.. _howto-Ponder:
+
+**(Ponder)** Ponder, Wu, Ren, Pande, Chodera, Schnieders, Haque,  Mobley, Lambrecht, DiStasio Jr, M. Head-Gordon, Clark,  Johnson, T. Head-Gordon, J Phys Chem B, 114, 2549-2564 (2010).
+
+.. _howto-Rackers:
+
+**(Rackers)** Rackers, Silva, Wang, Ponder, J Chem Theory Comput, 17, 7056-7084 (2021).
+
+.. _howto-Ren:
+
+**(Ren)** Ren and Ponder, J Phys Chem B, 107, 5933 (2003).
+
+.. _howto-Shi:
+
+**(Shi)** Shi, Xia, Zhang, Best, Wu, Ponder, Ren, J Chem Theory Comp, 9, 4046, 2013.
+
diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst
index f5aab0be22..14bef1a546 100644
--- a/doc/src/Howto_mdi.rst
+++ b/doc/src/Howto_mdi.rst
@@ -5,9 +5,9 @@ Client/server coupling of two (or more) codes is where one code is the
 "client" and sends request messages (data) to one (or more) "server"
 code(s).  A server responds to each request with a reply message
 (data).  This enables two (or more) codes to work in tandem to perform
-a simulation.  LAMMPS can act as either a client or server code; it
-does this by using the `MolSSI Driver Interface (MDI) library
-<https://molssi-mdi.github.io/MDI_Library/html/index.html>`_,
+a simulation.  In this context, LAMMPS can act as either a client or
+server code.  It does this by using the `MolSSI Driver Interface (MDI)
+library <https://molssi-mdi.github.io/MDI_Library/html/index.html>`_,
 developed by the `Molecular Sciences Software Institute (MolSSI)
 <https://molssi.org>`_, which is supported by the :ref:`MDI <PKG-MDI>`
 package.
@@ -63,22 +63,39 @@ The package also provides a :doc:`mdi plugin <mdi>` command which
 enables LAMMPS to operate as an MDI driver and load an MDI engine as a
 plugin library.
 
-The package also has a `fix mdi/aimd <fix_mdi_aimd>` command in which
-LAMMPS operates as an MDI driver to perform *ab initio* MD simulations
-in conjunction with a quantum mechanics code.  Its post_force() method
-illustrates how a driver issues MDI commands to another code.  This
-command can be used to couple to an MDI engine which is either a
-stand-alone code or a plugin library.
+The package also has a `fix mdi/qm <fix_mdi_qm>` command in which
+LAMMPS operates as an MDI driver in conjunction with a quantum
+mechanics code as an MDI engine.  The post_force() method of the
+fix_mdi_qm.cpp file shows how a driver issues MDI commands to another
+code.  This command can be used to couple to an MDI engine which is
+either a stand-alone code or a plugin library.
+
+As explained on the `fix mdi/qm <fix_mdi_qm>` command doc page, it can
+be used to perform *ab initio* MD simulations or energy minimizations,
+or to evaluate the quantum energy and forces for a series of
+independent systems.  The examples/mdi directory has example input
+scripts for all of these use cases.
 
 ----------
 
 The examples/mdi directory contains Python scripts and LAMMPS input
 script which use LAMMPS as either an MDI driver or engine or both.
-Three example use cases are provided:
+Currently, 5 example use cases are provided:
 
-* Run ab initio MD (AIMD) using 2 instances of LAMMPS, one as driver
-  and one as an engine.  As an engine, LAMMPS is a surrogate for a
-  quantum code.
+* Run ab initio MD (AIMD) using 2 instances of LAMMPS.  As a driver
+  LAMMPS performs the timestepping in either NVE or NPT mode.  As an
+  engine, LAMMPS computes forces and is a surrogate for a quantum
+  code.
+
+* As a driver, LAMMPS runs an MD simulation.  Every N steps it passes
+  the current snapshot to an MDI engine to evaluate the energy,
+  virial, and peratom forces.  As the engine LAMMPS is a surrogate for
+  a quantum code.
+
+* As a driver, LAMMPS loops over a series of data files and passes the
+  configuration to an MDI engine to evaluate the energy, virial, and
+  peratom forces.  As the engine LAMMPS is a surrogate for a quantum
+  code.
 
 * A Python script driver invokes a sequence of unrelated LAMMPS
   calculations.  Calculations can be single-point energy/force
@@ -91,20 +108,22 @@ Three example use cases are provided:
 
 Note that in any of these example where LAMMPS is used as an engine,
 an actual QM code (which supports MDI) could be used in its place,
-without modifying other code or scripts, except to specify the name of
-the QM code.
+without modifying the input scripts or launch commands, except to
+specify the name of the QM code.
 
-The examples/mdi/README file explains how to launch both driver and
+The examples/mdi/Run.sh file illustrates how to launch both driver and
 engine codes so that they communicate using the MDI library via either
-MPI or sockets.
+MPI or sockets.  Or using the engine as a stand-alone code or plugin
+library.
 
 -------------
 
-Currently there are two quantum DFT codes which have direct MDI
-support, `Quantum ESPRESSO (QE) <https://www.quantum-espresso.org/>`_
-and `INQ <https://qsg.llnl.gov/node/101.html>`_.  There are also
-several QM codes which have indirect support through QCEngine or i-PI.
-The former means they require a wrapper program (QCEngine) with MDI
+Currently there are at least two quantum DFT codes which have direct
+MDI support, `Quantum ESPRESSO (QE)
+<https://www.quantum-espresso.org/>`_ and `INQ
+<https://qsg.llnl.gov/node/101.html>`_.  There are also several QM
+codes which have indirect support through QCEngine or i-PI.  The
+former means they require a wrapper program (QCEngine) with MDI
 support which writes/read files to pass data to the quantum code
 itself.  The list of QCEngine-supported and i-PI-supported quantum
 codes is on the `MDI webpage
diff --git a/doc/src/Howto_viscosity.rst b/doc/src/Howto_viscosity.rst
index 5cabf63de3..3c97628179 100644
--- a/doc/src/Howto_viscosity.rst
+++ b/doc/src/Howto_viscosity.rst
@@ -68,7 +68,8 @@ liquid Ar via the GK formalism:
    # 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
 
@@ -122,7 +125,7 @@ liquid Ar via the GK formalism:
    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
@@ -131,9 +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
diff --git a/doc/src/Install.rst b/doc/src/Install.rst
index 157bd32208..04e5333fea 100644
--- a/doc/src/Install.rst
+++ b/doc/src/Install.rst
@@ -3,10 +3,20 @@ Install LAMMPS
 
 You can download LAMMPS as an executable or as source code.
 
-With source code, you also have to :doc:`build LAMMPS <Build>`.  But you
-have more flexibility as to what features to include or exclude in the
-build.  If you plan to :doc:`modify or extend LAMMPS <Modify>`, then you
-need the source code.
+When downloading the LAMMPS source code, you also have to :doc:`build
+LAMMPS <Build>`.  But you have more flexibility as to what features to
+include or exclude in the build.  When you download and install
+pre-compiled LAMMPS executables, you are limited to install which
+version of LAMMPS is available and which features are included of these
+builds.  If you plan to :doc:`modify or extend LAMMPS <Modify>`, then
+you **must** build LAMMPS from the source code.
+
+.. note::
+
+   If you have questions about the pre-compiled LAMMPS executables, you
+   need to contact the people preparing those executables.  The LAMMPS
+   developers have no control over their choices of how they configure
+   and build their packages and when they update them.
 
 .. toctree::
    :maxdepth: 1
diff --git a/doc/src/Install_conda.rst b/doc/src/Install_conda.rst
index 972c09d7d3..efb7b6146a 100644
--- a/doc/src/Install_conda.rst
+++ b/doc/src/Install_conda.rst
@@ -38,3 +38,10 @@ up the Conda capability.
 .. _openkim: https://openkim.org
 .. _conda: https://docs.conda.io/en/latest/index.html
 .. _mini_conda_install: https://docs.conda.io/en/latest/miniconda.html
+
+.. note::
+
+   If you have questions about these pre-compiled LAMMPS executables,
+   you need to contact the people preparing those packages.  The LAMMPS
+   developers have no control over their choices of how they configure
+   and build their packages and when they update them.
diff --git a/doc/src/Install_linux.rst b/doc/src/Install_linux.rst
index bc44fe3b07..15a244f117 100644
--- a/doc/src/Install_linux.rst
+++ b/doc/src/Install_linux.rst
@@ -3,13 +3,19 @@ Download an executable for Linux
 
 Binaries are available for different versions of Linux:
 
-| :ref:`Pre-built Ubuntu Linux executables <ubuntu>`
-| :ref:`Pre-built Fedora Linux executables <fedora>`
-| :ref:`Pre-built EPEL Linux executables (RHEL, CentOS) <epel>`
-| :ref:`Pre-built OpenSuse Linux executables <opensuse>`
-| :ref:`Gentoo Linux executable <gentoo>`
-| :ref:`Arch Linux build-script <arch>`
-|
+- :ref:`Pre-built Ubuntu Linux executables <ubuntu>`
+- :ref:`Pre-built Fedora Linux executables <fedora>`
+- :ref:`Pre-built EPEL Linux executables (RHEL, CentOS) <epel>`
+- :ref:`Pre-built OpenSuse Linux executables <opensuse>`
+- :ref:`Gentoo Linux executable <gentoo>`
+- :ref:`Arch Linux build-script <arch>`
+
+.. note::
+
+   If you have questions about these pre-compiled LAMMPS executables,
+   you need to contact the people preparing those packages.  The LAMMPS
+   developers have no control over their choices of how they configure
+   and build their packages and when they update them.
 
 ----------
 
@@ -18,41 +24,28 @@ Binaries are available for different versions of Linux:
 Pre-built Ubuntu Linux executables
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
-A pre-built LAMMPS executable suitable for running on the latest
-Ubuntu Linux versions, can be downloaded as a Debian package.  This
-allows you to install LAMMPS with a single command, and stay
-up-to-date with the current stable version of LAMMPS by simply updating
-your operating system.  Please note, that the repository below offers
-two LAMMPS packages, ``lammps-daily`` and ``lammps-stable``.  The
-LAMMPS developers recommend to use the ``lammps-stable`` package for
-any production simulations.  The ``lammps-daily`` package is built
-from the LAMMPS development sources, and those versions may have known
-issues and bugs when new features are added and the software has not
-undergone full release testing.
-
-To install the appropriate personal-package archives (PPAs), do the
-following once:
-
-.. code-block:: bash
-
-   $ sudo add-apt-repository ppa:gladky-anton/lammps
-   $ sudo add-apt-repository ppa:openkim/latest
-   $ sudo apt-get update
+A pre-built LAMMPS executable suitable for running on the latest Ubuntu
+Linux versions, can be downloaded as a Debian package.  This allows you
+to install LAMMPS with a single command, and stay (mostly) up-to-date
+with the current stable version of LAMMPS by simply updating your
+operating system.
 
 To install LAMMPS do the following once:
 
 .. code-block:: bash
 
-   $ sudo apt-get install lammps-stable
+   $ sudo apt-get install lammps
 
-This downloads an executable named ``lmp_stable`` to your box, which
-can then be used in the usual way to run input scripts:
+This downloads an executable named ``lmp`` to your box and multiple
+packages with supporting data, examples and libraries as well as any
+missing dependencies.  This executable can then be used in the usual way
+to run input scripts:
 
 .. code-block:: bash
 
-   $ lmp_stable -in in.lj
+   $ lmp -in in.lj
 
-To update LAMMPS to the most current stable version, do the following:
+To update LAMMPS to the latest packaged version, do the following:
 
 .. code-block:: bash
 
@@ -60,44 +53,24 @@ To update LAMMPS to the most current stable version, do the following:
 
 which will also update other packages on your system.
 
-To get a copy of the current documentation and examples:
-
-.. code-block:: bash
-
-   $ sudo apt-get install lammps-stable-doc
-
-which will download the doc files in
-``/usr/share/doc/lammps-stable-doc/doc`` and example problems in
-``/usr/share/doc/lammps-doc/examples``.
-
-To get a copy of the current potentials files:
-
-.. code-block:: bash
-
-   $ sudo apt-get install lammps-stable-data
-
-which will download the potentials files to
-``/usr/share/lammps-stable/potentials``.  The ``lmp_stable`` binary is
-hard-coded to look for potential files in this directory (it does not
-use the ``LAMMPS_POTENTIALS`` environment variable, as described
-in :doc:`pair_coeff <pair_coeff>` command).
-
-The ``lmp_stable`` binary is built with the :ref:`KIM package <kim>` which
-results in the above command also installing the ``kim-api`` binaries when LAMMPS
-is installed.  In order to use potentials from `openkim.org <openkim_>`_, you
-can install the ``openkim-models`` package
+The ``lmp`` binary is built with the :ref:`KIM package <kim>` included,
+which results in the above command also installing the ``kim-api``
+binaries when LAMMPS is installed.  In order to use potentials from
+`openkim.org <openkim_>`_, you can also install the ``openkim-models``
+package
 
 .. code-block:: bash
 
    $ sudo apt-get install openkim-models
 
+Or use the KIM-API commands to download and install individual models.
 To un-install LAMMPS, do the following:
 
 .. code-block:: bash
 
-   $ sudo apt-get remove lammps-stable
+   $ sudo apt-get remove lammps
 
-Please use ``lmp_stable -help`` to see which compilation options, packages,
+Please use ``lmp -help`` to see which compilation options, packages,
 and styles are included in the binary.
 
 Thanks to Anton Gladky (gladky.anton at gmail.com) for setting up this
@@ -110,21 +83,21 @@ Ubuntu package capability.
 Pre-built Fedora Linux executables
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
-Pre-built LAMMPS packages for stable releases are available
-in the Fedora Linux distribution as of version 28. The packages
-can be installed via the dnf package manager. There are 3 basic
-varieties (lammps = no MPI, lammps-mpich = MPICH MPI library,
-lammps-openmpi = OpenMPI MPI library) and for each support for
-linking to the C library interface (lammps-devel, lammps-mpich-devel,
-lammps-openmpi-devel), the header for compiling programs using
-the C library interface (lammps-headers), and the LAMMPS python
-module for Python 3. All packages can be installed at the same
-time and the name of the LAMMPS executable is ``lmp`` and ``lmp_openmpi``
-or ``lmp_mpich`` respectively.  By default, ``lmp`` will refer to the
-serial executable, unless one of the MPI environment modules is loaded
-(``module load mpi/mpich-x86_64`` or ``module load mpi/openmpi-x86_64``).
-Then the corresponding parallel LAMMPS executable can be used.
-The same mechanism applies when loading the LAMMPS python module.
+Pre-built LAMMPS packages for stable releases are available in the
+Fedora Linux distribution as of Fedora version 28. The packages can be
+installed via the dnf package manager. There are 3 basic varieties
+(lammps = no MPI, lammps-mpich = MPICH MPI library, lammps-openmpi =
+OpenMPI MPI library) and for each support for linking to the C library
+interface (lammps-devel, lammps-mpich-devel, lammps-openmpi-devel), the
+header for compiling programs using the C library interface
+(lammps-headers), and the LAMMPS python module for Python 3. All
+packages can be installed at the same time and the name of the LAMMPS
+executable is ``lmp`` and ``lmp_openmpi`` or ``lmp_mpich`` respectively.
+By default, ``lmp`` will refer to the serial executable, unless one of
+the MPI environment modules is loaded (``module load mpi/mpich-x86_64``
+or ``module load mpi/openmpi-x86_64``).  Then the corresponding parallel
+LAMMPS executable can be used.  The same mechanism applies when loading
+the LAMMPS python module.
 
 To install LAMMPS with OpenMPI and run an input ``in.lj`` with 2 CPUs do:
 
@@ -273,3 +246,10 @@ Alternatively, you may use an AUR helper to install these packages.
 
 Note that the AUR provides build-scripts that download the source and
 the build the package on your machine.
+
+.. note::
+
+   It looks like the Arch Linux AUR repository build scripts for LAMMPS
+   have not been updated since the 29 October 2020 version.  You may want
+   to consider installing a more current version of LAMMPS from source
+   directly.
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:
diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst
index 3d7c7ad8dd..962810181f 100644
--- a/doc/src/Manual.rst
+++ b/doc/src/Manual.rst
@@ -110,6 +110,7 @@ Command Reference
    angles
    dihedrals
    impropers
+   dumps
    fix_modify_atc_commands
    Bibliography
 
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)                                        |
diff --git a/doc/src/Modify_style.rst b/doc/src/Modify_style.rst
index 2ed83ed7c6..9b394f23a9 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
diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index 65bab0e5a2..5b309f9f53 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -27,6 +27,7 @@ page gives those details.
    :columns: 6
 
    * :ref:`ADIOS <PKG-ADIOS>`
+   * :ref:`AMOEBA <PKG-AMOEBA>`
    * :ref:`ASPHERE <PKG-ASPHERE>`
    * :ref:`ATC <PKG-ATC>`
    * :ref:`AWPMD <PKG-AWPMD>`
@@ -35,7 +36,7 @@ page gives those details.
    * :ref:`BPM <PKG-BPM>`
    * :ref:`BROWNIAN <PKG-BROWNIAN>`
    * :ref:`CG-DNA <PKG-CG-DNA>`
-   * :ref:`CG-SDK <PKG-CG-SDK>`
+   * :ref:`CG-SPICA <PKG-CG-SPICA>`
    * :ref:`CLASS2 <PKG-CLASS2>`
    * :ref:`COLLOID <PKG-COLLOID>`
    * :ref:`COLVARS <PKG-COLVARS>`
@@ -149,6 +150,38 @@ This package has :ref:`specific installation instructions <adios>` on the :doc:`
 
 ----------
 
+.. _PKG-AMOEBA:
+
+AMOEBA package
+---------------
+
+**Contents:**
+
+Implementation of the AMOEBA and HIPPO polarized force fields
+orginally developed by Jay Ponder's group at the U Washington at St
+Louis.  The LAMMPS implementation is based on Fortran 90 code
+provided by the Ponder group in their
+`Tinker MD software <https://dasher.wustl.edu/tinker/>`_.
+
+**Authors:** Josh Rackers and Steve Plimpton (Sandia), Trung Nguyen (U
+ Chicago)
+
+**Supporting info:**
+
+* src/AMOEBA: filenames -> commands
+* :doc:`AMOEBA and HIPPO howto <Howto_amoeba>`
+* :doc:`pair_style amoeba <pair_amoeba>`
+* :doc:`pair_style hippo <pair_amoeba>`
+* :doc:`atom_style amoeba <atom_style>`
+* :doc:`angle_style amoeba <angle_amoeba>`
+* :doc:`improper_style amoeba <improper_amoeba>`
+* :doc:`fix amoeba/bitorsion <fix_amoeba_bitorsion>`
+* :doc:`fix amoeba/pitorsion <fix_amoeba_pitorsion>`
+* tools/tinker/tinker2lmp.py
+* examples/amoeba
+
+----------
+
 .. _PKG-ASPHERE:
 
 ASPHERE package
@@ -181,9 +214,10 @@ ATC package
 
 **Contents:**
 
-ATC stands for atoms-to-continuum.  This package implements a :doc:`fix atc <fix_atc>` command to either couple molecular dynamics with
-continuum finite element equations or perform on-the-fly conversion of
-atomic information to continuum fields.
+ATC stands for atoms-to-continuum.  This package implements a
+:doc:`fix atc <fix_atc>` command to either couple molecular dynamics
+with continuum finite element equations or perform on-the-fly
+conversion of atomic information to continuum fields.
 
 **Authors:** Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia).
 
@@ -298,6 +332,8 @@ 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
@@ -365,28 +401,30 @@ The CG-DNA package requires that also the `MOLECULE <PKG-MOLECULE>`_ and
 
 ----------
 
-.. _PKG-CG-SDK:
+.. _PKG-CG-SPICA:
 
-CG-SDK package
+CG-SPICA package
 ------------------
 
 **Contents:**
 
 Several pair styles and an angle style which implement the
-coarse-grained SDK model of Shinoda, DeVane, and Klein which enables
-simulation of ionic liquids, electrolytes, lipids and charged amino
-acids.
+coarse-grained SPICA (formerly called SDK) model which enables
+simulation of biological or soft material systems.
 
-**Author:** Axel Kohlmeyer (Temple U).
+**Original Author:** Axel Kohlmeyer (Temple U).
+
+**Maintainers:** Yusuke Miyazaki and Wataru Shinoda (Okayama U).
 
 **Supporting info:**
 
-* src/CG-SDK: filenames -> commands
-* src/CG-SDK/README
-* :doc:`pair_style lj/sdk/\* <pair_sdk>`
-* :doc:`angle_style sdk <angle_sdk>`
-* examples/PACKAGES/cgsdk
+* src/CG-SPICA: filenames -> commands
+* src/CG-SPICA/README
+* :doc:`pair_style lj/spica/\* <pair_spica>`
+* :doc:`angle_style spica <angle_spica>`
+* examples/PACKAGES/cgspica
 * https://www.lammps.org/pictures.html#cg
+* https://www.spica-ff.org/
 
 ----------
 
@@ -824,6 +862,8 @@ groups of atoms that interact with the remaining atoms as electrolyte.
 Ahrens-Iwers (TUHH, Hamburg, Germany), Shern Tee (UQ, Brisbane, Australia) and
 Robert Meissner (TUHH, Hamburg, Germany).
 
+.. versionadded:: 4May2022
+
 **Install:**
 
 This package has :ref:`specific installation instructions <electrode>` on the
@@ -1479,7 +1519,7 @@ the :doc:`Build extras <Build_extras>` page.
 * lib/mdi/README
 * :doc:`Howto MDI <Howto_mdi>`
 * :doc:`mdi <mdi>`
-* :doc:`fix mdi/aimd <fix_mdi_aimd>`
+* :doc:`fix mdi/qm <fix_mdi_qm>`
 * examples/PACKAGES/mdi
 
 ----------
diff --git a/doc/src/Packages_list.rst b/doc/src/Packages_list.rst
index 3cd19e6e03..cfe0460d05 100644
--- a/doc/src/Packages_list.rst
+++ b/doc/src/Packages_list.rst
@@ -33,6 +33,11 @@ whether an extra library is needed to build and use the package:
      - :doc:`dump adios <dump_adios>`
      - PACKAGES/adios
      - ext
+   * - :ref:`AMOEBA <PKG-AMOEBA>`
+     - AMOEBA and HIPPO force fields
+     - :doc:`AMOEBA and HIPPO howto <Howto_amoeba>`
+     - amoeba
+     - no
    * - :ref:`ASPHERE <PKG-ASPHERE>`
      - aspherical particle models
      - :doc:`Howto spherical <Howto_spherical>`
@@ -73,10 +78,10 @@ whether an extra library is needed to build and use the package:
      - src/CG-DNA/README
      - PACKAGES/cgdna
      - no
-   * - :ref:`CG-SDK <PKG-CG-SDK>`
-     - SDK coarse-graining model
-     - :doc:`pair_style lj/sdk <pair_sdk>`
-     - PACKAGES/cgsdk
+   * - :ref:`CG-SPICA <PKG-CG-SPICA>`
+     - SPICA (SDK) coarse-graining model
+     - :doc:`pair_style lj/spica <pair_spica>`
+     - PACKAGES/cgspica
      - no
    * - :ref:`CLASS2 <PKG-CLASS2>`
      - class 2 force fields
diff --git a/doc/src/angle_amoeba.rst b/doc/src/angle_amoeba.rst
new file mode 100644
index 0000000000..265c4812f9
--- /dev/null
+++ b/doc/src/angle_amoeba.rst
@@ -0,0 +1,138 @@
+.. index:: angle_style amoeba
+
+angle_style amoeba command
+==========================
+
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   angle_style amoeba
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   angle_style amoeba
+   angle_coeff * 75.0 -25.0 1.0 0.3 0.02 0.003
+   angle_coeff * ba 3.6551 24.895 1.0119 1.5228
+   angle_coeff * ub -7.6 1.5537
+
+Description
+"""""""""""
+
+The *amoeba* angle style uses the potential
+
+.. math::
+
+   E & = E_a + E_{ba} + E_{ub} \\
+   E_a & = K_2\left(\theta - \theta_0\right)^2 + K_3\left(\theta - \theta_0\right)^3 + K_4\left(\theta - \theta_0\right)^4 + K_5\left(\theta - \theta_0\right)^5 + K_6\left(\theta - \theta_0\right)^6 \\
+   E_{ba} & = N_1 (r_{ij} - r_1) (\theta - \theta_0) + N_2(r_{jk} - r_2)(\theta - \theta_0) \\
+   E_{UB} & = K_{ub} (r_{ik} - r_{ub})^2
+
+where :math:`E_a` is the angle term, :math:`E_{ba}` is a bond-angle
+term, :math:`E_{UB}` is a Urey-Bradley bond term, :math:`\theta_0` is
+the equilibrium angle, :math:`r_1` and :math:`r_2` are the equilibrium
+bond lengths, and :math:`r_{ub}` is the equilibrium Urey-Bradley bond
+length.
+
+These formulas match how the Tinker MD code performs its angle
+calculations for the AMOEBA and HIPPO force fields.  See the
+:doc:`Howto amoeba <Howto_amoeba>` page for more information about
+the implementation of AMOEBA and HIPPO in LAMMPS.
+
+Note that the :math:`E_a` and :math:`E_{ba}` formulas are identical to
+those used for the :doc:`angle_style class2/p6 <angle_class2>`
+command, however there is no bond-bond cross term formula for
+:math:`E_{bb}`.  Additionally, there is a :math:`E_{UB}` term for a
+Urey-Bradley bond.  It is effectively a harmonic bond between the I
+and K atoms of angle IJK, even though that bond is not enumerated in
+the "Bonds" section of the data file.
+
+There are also two ways that Tinker computes the angle :math:`\theta`
+in the :math:`E_a` formula.  The first is the standard way of treating
+IJK as an "in-plane" angle.  The second is an "out-of-plane" method
+which Tinker may use if the center atom J in the angle is bonded to
+one additional atom in addition to I and K.  In this case, all 4 atoms
+are used to compute the :math:`E_a` formula, resulting in forces on
+all 4 atoms.  In the Tinker PRM file, these 2 options are denoted by
+*angle* versus *anglep* entries in the "Angle Bending Parameters"
+section of the PRM force field file.  The *pflag* coefficient
+described below selects between the 2 options.
+
+----------
+
+
+Coefficients for the :math:`E_a`, :math:`E_{bb}`, and :math:`E_{ub}`
+formulas 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.
+
+These are the 8 coefficients for the :math:`E_a` formula:
+
+* pflag = 0 or 1
+* ubflag = 0 or 1
+* :math:`\theta_0` (degrees)
+* :math:`K_2` (energy)
+* :math:`K_3` (energy)
+* :math:`K_4` (energy)
+* :math:`K_5` (energy)
+* :math:`K_6` (energy)
+
+A pflag value of 0 vs 1 selects between the "in-plane" and
+"out-of-plane" options described above.  Ubflag is 1 if there is a
+Urey-Bradley term associated with this angle type, else it is 0.
+:math:`\theta_0` is specified in degrees, but LAMMPS converts it to
+radians internally; hence the various :math:`K` values are effectively
+energy per radian\^2 or radian\^3 or radian\^4 or radian\^5 or
+radian\^6.
+
+For the :math:`E_{ba}` formula, each line in a :doc:`angle_coeff
+<angle_coeff>` command in the input script lists 5 coefficients, the
+first of which is "ba" to indicate they are BondAngle coefficients.
+In a data file, these coefficients should be listed under a "BondAngle
+Coeffs" heading and you must leave out the "ba", i.e. only list 4
+coefficients after the angle type.
+
+* ba
+* :math:`N_1` (energy/distance\^2)
+* :math:`N_2` (energy/distance\^2)
+* :math:`r_1` (distance)
+* :math:`r_2` (distance)
+
+The :math:`\theta_0` value in the :math:`E_{ba}` formula is not specified,
+since it is the same value from the :math:`E_a` formula.
+
+For the :math:`E_{ub}` formula, each line in a :doc:`angle_coeff
+<angle_coeff>` command in the input script lists 3 coefficients, the
+first of which is "ub" to indicate they are UreyBradley coefficients.
+In a data file, these coefficients should be listed under a
+"UreyBradley Coeffs" heading and you must leave out the "ub",
+i.e. only list 2 coefficients after the angle type.
+
+* ub
+* :math:`K_{ub}` (energy/distance\^2)
+* :math:`r_{ub}` (distance)
+
+----------
+
+Restrictions
+""""""""""""
+
+This angle style can only be used if LAMMPS was built with the AMOEBA
+package.  See the :doc:`Build package <Build_package>` doc page for
+more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`angle_coeff <angle_coeff>`
+
+Default
+"""""""
+
+none
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_sdk.rst b/doc/src/angle_spica.rst
similarity index 52%
rename from doc/src/angle_sdk.rst
rename to doc/src/angle_spica.rst
index 50f4a5b360..4162ce5608 100644
--- a/doc/src/angle_sdk.rst
+++ b/doc/src/angle_spica.rst
@@ -1,32 +1,32 @@
-.. index:: angle_style sdk
-.. index:: angle_style sdk/omp
+.. index:: angle_style spica
+.. index:: angle_style spica/omp
 
-angle_style sdk command
-=======================
+angle_style spica command
+=========================
 
-Accelerator Variants: *sdk/omp*
+Accelerator Variants: *spica/omp*
 
 Syntax
 """"""
 
 .. code-block:: LAMMPS
 
-   angle_style sdk
+   angle_style spica
 
-   angle_style sdk/omp
+   angle_style spica/omp
 
 Examples
 """"""""
 
 .. code-block:: LAMMPS
 
-   angle_style sdk
+   angle_style spica
    angle_coeff 1 300.0 107.0
 
 Description
 """""""""""
 
-The *sdk* angle style is a combination of the harmonic angle potential,
+The *spica* angle style is a combination of the harmonic angle potential,
 
 .. math::
 
@@ -34,10 +34,10 @@ The *sdk* angle style is a combination of the harmonic angle potential,
 
 where :math:`\theta_0` is the equilibrium value of the angle and
 :math:`K` a prefactor, with the *repulsive* part of the non-bonded
-*lj/sdk* pair style between the atoms 1 and 3.  This angle potential is
-intended for coarse grained MD simulations with the CMM parameterization
-using the :doc:`pair_style lj/sdk <pair_sdk>`.  Relative to the
-pair_style *lj/sdk*, however, the energy is shifted by
+*lj/spica* pair style between the atoms 1 and 3.  This angle potential is
+intended for coarse grained MD simulations with the SPICA (formerly called SDK) parameterization
+using the :doc:`pair_style lj/spica <pair_spica>`.  Relative to the
+pair_style *lj/spica*, however, the energy is shifted by
 :math:`\epsilon`, to avoid sudden jumps.  Note that the usual 1/2 factor
 is included in :math:`K`.
 
@@ -51,9 +51,12 @@ The following coefficients must be defined for each angle type via the
 radians internally; hence :math:`K` is effectively energy per
 radian\^2.
 
-The required *lj/sdk* parameters are extracted automatically from the
+The required *lj/spica* parameters are extracted automatically from the
 pair_style.
 
+Style *sdk*, the original implementation of style *spica*, is available
+for backward compatibility.
+
 ----------
 
 .. include:: accel_styles.rst
@@ -64,14 +67,14 @@ Restrictions
 """"""""""""
 
 This angle style can only be used if LAMMPS was built with the
-CG-SDK package.  See the :doc:`Build package <Build_package>` doc
+CG-SPICA package.  See the :doc:`Build package <Build_package>` doc
 page for more info.
 
 Related commands
 """"""""""""""""
 
-:doc:`angle_coeff <angle_coeff>`, :doc:`angle_style harmonic <angle_harmonic>`, :doc:`pair_style lj/sdk <pair_sdk>`,
-:doc:`pair_style lj/sdk/coul/long <pair_sdk>`
+:doc:`angle_coeff <angle_coeff>`, :doc:`angle_style harmonic <angle_harmonic>`, :doc:`pair_style lj/spica <pair_spica>`,
+:doc:`pair_style lj/spica/coul/long <pair_spica>`
 
 Default
 """""""
diff --git a/doc/src/angle_style.rst b/doc/src/angle_style.rst
index c7001cff18..e745524add 100644
--- a/doc/src/angle_style.rst
+++ b/doc/src/angle_style.rst
@@ -73,6 +73,7 @@ of (g,i,k,o,t) to indicate which accelerated styles exist.
 * :doc:`zero <angle_zero>` - topology but no interactions
 * :doc:`hybrid <angle_hybrid>` - define multiple styles of angle interactions
 
+* :doc:`amoeba <angle_amoeba>` - AMOEBA angle
 * :doc:`charmm <angle_charmm>` - CHARMM angle
 * :doc:`class2 <angle_class2>` - COMPASS (class 2) angle
 * :doc:`class2/p6 <angle_class2>` - COMPASS (class 2) angle expanded to 6th order
@@ -91,7 +92,7 @@ of (g,i,k,o,t) to indicate which accelerated styles exist.
 * :doc:`harmonic <angle_harmonic>` - harmonic angle
 * :doc:`mm3 <angle_mm3>` - anharmonic angle
 * :doc:`quartic <angle_quartic>` - angle with cubic and quartic terms
-* :doc:`sdk <angle_sdk>` - harmonic angle with repulsive SDK pair style between 1-3 atoms
+* :doc:`spica <angle_spica>` - harmonic angle with repulsive SPICA pair style between 1-3 atoms
 * :doc:`table <angle_table>` - tabulated by angle
 
 ----------
diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst
index 0b6a2b512d..b753fdbe5f 100644
--- a/doc/src/atom_style.rst
+++ b/doc/src/atom_style.rst
@@ -10,7 +10,7 @@ Syntax
 
    atom_style style args
 
-* style = *angle* or *atomic* or *body* or *bond* or *charge* or *dielectric* or *dipole* or  *dpd* or *edpd* or *electron* or *ellipsoid* or *full* or *line* or *mdpd* or *mesont* or *molecular* or *oxdna* or *peri* or *smd* or *sph* or *sphere* or *bpm/sphere* or *spin* or *tdpd* or *tri* or *template* or *wavepacket* or *hybrid*
+* style = *amoeba* or *angle* or *atomic* or *body* or *bond* or *charge* or *dielectric* or *dipole* or  *dpd* or *edpd* or *electron* or *ellipsoid* or *full* or *line* or *mdpd* or *mesont* or *molecular* or *oxdna* or *peri* or *smd* or *sph* or *sphere* or *bpm/sphere* or *spin* or *tdpd* or *tri* or *template* or *wavepacket* or *hybrid*
 
   .. parsed-literal::
 
@@ -78,6 +78,8 @@ coordinates, velocities, atom IDs and types.  See the
 :doc:`set <set>` commands for info on how to set these various
 quantities.
 
++--------------+-----------------------------------------------------+--------------------------------------+
+| *amoeba*     | molecular + charge + 1/5 neighbors                  | AMOEBA/HIPPO polarized force fields  |
 +--------------+-----------------------------------------------------+--------------------------------------+
 | *angle*      | bonds and angles                                    | bead-spring polymers with stiffness  |
 +--------------+-----------------------------------------------------+--------------------------------------+
@@ -137,11 +139,13 @@ quantities.
 .. note::
 
    It is possible to add some attributes, such as a molecule ID, to
-   atom styles that do not have them via the :doc:`fix property/atom <fix_property_atom>` command.  This command also
-   allows new custom attributes consisting of extra integer or
-   floating-point values to be added to atoms.  See the :doc:`fix property/atom <fix_property_atom>` page for examples of cases
-   where this is useful and details on how to initialize, access, and
-   output the custom values.
+   atom styles that do not have them via the :doc:`fix property/atom
+   <fix_property_atom>` command.  This command also allows new custom
+   attributes consisting of extra integer or floating-point values to
+   be added to atoms.  See the :doc:`fix property/atom
+   <fix_property_atom>` page for examples of cases where this is
+   useful and details on how to initialize, access, and output the
+   custom values.
 
 All of the above styles define point particles, except the *sphere*,
 *bpm/sphere*, *ellipsoid*, *electron*, *peri*, *wavepacket*, *line*,
@@ -154,19 +158,20 @@ per-type basis, using the :doc:`mass <mass>` command, The finite-size
 particle styles assign mass to individual particles on a per-particle
 basis.
 
-For the *sphere* and *bpm/sphere* styles, the particles are spheres and each stores a
-per-particle diameter and mass.  If the diameter > 0.0, the particle
-is a finite-size sphere.  If the diameter = 0.0, it is a point
-particle.  Note that by use of the *disc* keyword with the :doc:`fix
-nve/sphere <fix_nve_sphere>`, :doc:`fix nvt/sphere <fix_nvt_sphere>`,
-:doc:`fix nph/sphere <fix_nph_sphere>`, :doc:`fix npt/sphere
-<fix_npt_sphere>` commands for the *sphere* style, spheres can be effectively treated as 2d
-discs for a 2d simulation if desired.  See also the :doc:`set
-density/disc <set>` command.  The *sphere* and *bpm/sphere* styles take an optional 0
-or 1 argument.  A value of 0 means the radius of each sphere is
-constant for the duration of the simulation.  A value of 1 means the
-radii may vary dynamically during the simulation, e.g. due to use of
-the :doc:`fix adapt <fix_adapt>` command.
+For the *sphere* and *bpm/sphere* styles, the particles are spheres
+and each stores a per-particle diameter and mass.  If the diameter >
+0.0, the particle is a finite-size sphere.  If the diameter = 0.0, it
+is a point particle.  Note that by use of the *disc* keyword with the
+:doc:`fix nve/sphere <fix_nve_sphere>`, :doc:`fix nvt/sphere
+<fix_nvt_sphere>`, :doc:`fix nph/sphere <fix_nph_sphere>`, :doc:`fix
+npt/sphere <fix_npt_sphere>` commands for the *sphere* style, spheres
+can be effectively treated as 2d discs for a 2d simulation if desired.
+See also the :doc:`set density/disc <set>` command.  The *sphere* and
+*bpm/sphere* styles take an optional 0 or 1 argument.  A value of 0
+means the radius of each sphere is constant for the duration of the
+simulation.  A value of 1 means the radii may vary dynamically during
+the simulation, e.g. due to use of the :doc:`fix adapt <fix_adapt>`
+command.
 
 For the *ellipsoid* style, the particles are ellipsoids and each
 stores a flag which indicates whether it is a finite-size ellipsoid or
@@ -175,15 +180,16 @@ vector with the 3 diameters of the ellipsoid and a quaternion 4-vector
 with its orientation.
 
 For the *dielectric* style, each particle can be either a physical
-particle (e.g. an ion), or an interface particle representing a boundary
-element. For physical particles, the per-particle properties are
-the same as atom_style full.  For interface particles, in addition to
-these properties, each particle also has an area, a normal unit vector,
-a mean local curvature, the mean and difference of the dielectric constants
-of two sides of the interface, and the local dielectric constant at the
-boundary element.  The distinction between the physical and interface
-particles is only meaningful when :doc:`fix polarize <fix_polarize>`
-commands are applied to the interface particles.
+particle (e.g. an ion), or an interface particle representing a
+boundary element. For physical particles, the per-particle properties
+are the same as atom_style full.  For interface particles, in addition
+to these properties, each particle also has an area, a normal unit
+vector, a mean local curvature, the mean and difference of the
+dielectric constants of two sides of the interface, and the local
+dielectric constant at the boundary element.  The distinction between
+the physical and interface particles is only meaningful when :doc:`fix
+polarize <fix_polarize>` commands are applied to the interface
+particles.
 
 For the *dipole* style, a point dipole is defined for each point
 particle.  Note that if you wish the particles to be finite-size
@@ -272,16 +278,17 @@ showing the use of the *template* atom style versus *molecular*.
 
 .. note::
 
-   When using the *template* style with a :doc:`molecule template <molecule>` that contains multiple molecules, you should
-   insure the atom types, bond types, angle_types, etc in all the
-   molecules are consistent.  E.g. if one molecule represents H2O and
-   another CO2, then you probably do not want each molecule file to
-   define 2 atom types and a single bond type, because they will conflict
-   with each other when a mixture system of H2O and CO2 molecules is
-   defined, e.g. by the :doc:`read_data <read_data>` command.  Rather the
-   H2O molecule should define atom types 1 and 2, and bond type 1.  And
-   the CO2 molecule should define atom types 3 and 4 (or atom types 3 and
-   2 if a single oxygen type is desired), and bond type 2.
+   When using the *template* style with a :doc:`molecule template
+   <molecule>` that contains multiple molecules, you should insure the
+   atom types, bond types, angle_types, etc in all the molecules are
+   consistent.  E.g. if one molecule represents H2O and another CO2,
+   then you probably do not want each molecule file to define 2 atom
+   types and a single bond type, because they will conflict with each
+   other when a mixture system of H2O and CO2 molecules is defined,
+   e.g. by the :doc:`read_data <read_data>` command.  Rather the H2O
+   molecule should define atom types 1 and 2, and bond type 1.  And
+   the CO2 molecule should define atom types 3 and 4 (or atom types 3
+   and 2 if a single oxygen type is desired), and bond type 2.
 
 For the *body* style, the particles are arbitrary bodies with internal
 attributes defined by the "style" of the bodies, which is specified by
@@ -339,6 +346,8 @@ Many of the styles listed above are only enabled if LAMMPS was built
 with a specific package, as listed below.  See the :doc:`Build package
 <Build_package>` page for more info.
 
+The *amoeba* style is part of the AMOEBA package.
+
 The *angle*, *bond*, *full*, *molecular*, and *template* styles are
 part of the MOLECULE package.
 
@@ -350,9 +359,11 @@ The *dipole* style is part of the DIPOLE package.
 
 The *peri* style is part of the PERI package for Peridynamics.
 
-The *oxdna* style is part of the CG-DNA package for coarse-grained simulation of DNA and RNA.
+The *oxdna* style is part of the CG-DNA package for coarse-grained
+simulation of DNA and RNA.
 
-The *electron* style is part of the EFF package for :doc:`electronic force fields <pair_eff>`.
+The *electron* style is part of the EFF package for :doc:`electronic
+force fields <pair_eff>`.
 
 The *dpd* style is part of the DPD-REACT package for dissipative
 particle dynamics (DPD).
@@ -363,7 +374,8 @@ dissipative particle dynamics (mDPD), and transport dissipative particle
 dynamics (tDPD), respectively.
 
 The *sph* style is part of the SPH package for smoothed particle
-hydrodynamics (SPH).  See `this PDF guide <PDF/SPH_LAMMPS_userguide.pdf>`_ to using SPH in LAMMPS.
+hydrodynamics (SPH).  See `this PDF guide
+<PDF/SPH_LAMMPS_userguide.pdf>`_ to using SPH in LAMMPS.
 
 The *mesont* style is part of the MESONT package.
 
diff --git a/doc/src/bond_bpm_rotational.rst b/doc/src/bond_bpm_rotational.rst
index b13d27dfbe..ae4fc3da64 100644
--- a/doc/src/bond_bpm_rotational.rst
+++ b/doc/src/bond_bpm_rotational.rst
@@ -38,8 +38,7 @@ Examples
    bond_style bpm/rotational
    bond_coeff 1 1.0 0.2 0.02 0.02 0.20 0.04 0.04 0.04 0.1 0.02 0.002 0.002
 
-   bond_style bpm/rotational myfix 1000 time id1 id2
-   fix myfix all store/local 1000 3
+   bond_style bpm/rotational store/local myfix 1000 time id1 id2
    dump 1 all local 1000 dump.broken f_myfix[1] f_myfix[2] f_myfix[3]
    dump_modify 1 write_header no
 
diff --git a/doc/src/compute_born_matrix.rst b/doc/src/compute_born_matrix.rst
index 84d002a621..423df9961d 100644
--- a/doc/src/compute_born_matrix.rst
+++ b/doc/src/compute_born_matrix.rst
@@ -33,6 +33,8 @@ Examples
 Description
 """""""""""
 
+.. versionadded:: 4May2022
+
 Define a compute that calculates
 :math:`\frac{\partial{}^2U}{\partial\varepsilon_{i}\partial\varepsilon_{j}}` the
 second derivatives of the potential energy :math:`U` w.r.t. strain
diff --git a/doc/src/compute_contact_atom.rst b/doc/src/compute_contact_atom.rst
index 20dcbfae29..23b5f4639d 100644
--- a/doc/src/compute_contact_atom.rst
+++ b/doc/src/compute_contact_atom.rst
@@ -8,10 +8,11 @@ Syntax
 
 .. parsed-literal::
 
-   compute ID group-ID contact/atom
+   compute ID group-ID contact/atom group2-ID
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * contact/atom = style name of this compute command
+* group2-ID = optional argument to restrict which atoms to consider for contacts (see below)
 
 Examples
 """"""""
@@ -19,6 +20,7 @@ Examples
 .. code-block:: LAMMPS
 
    compute 1 all contact/atom
+   compute 1 all contact/atom mygroup
 
 Description
 """""""""""
@@ -45,6 +47,9 @@ overview of LAMMPS output options.
 The per-atom vector values will be a number >= 0.0, as explained
 above.
 
+The optional *group2-ID* argument allows to specify from which group atoms
+contribute to the coordination number. Default setting is group 'all'.
+
 Restrictions
 """"""""""""
 
@@ -63,4 +68,7 @@ Related commands
 Default
 """""""
 
+*group2-ID* = all
+
+
 none
diff --git a/doc/src/compute_sna_atom.rst b/doc/src/compute_sna_atom.rst
index deb717d84d..1b6b200685 100644
--- a/doc/src/compute_sna_atom.rst
+++ b/doc/src/compute_sna_atom.rst
@@ -45,7 +45,7 @@ Syntax
 * 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)
 * 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*
+* keyword = *rmin0* or *switchflag* or *bzeroflag* or *quadraticflag* or *chem* or *bnormflag* or *wselfallflag* or *bikflag* or *switchinnerflag* or *sinner* or *dinner* or *dgradflag*
 
   .. parsed-literal::
 
@@ -68,9 +68,6 @@ Syntax
        *wselfallflag* value = *0* or *1*
           *0* = self-contribution only for element of central atom
           *1* = self-contribution for all elements
-       *bikflag* value = *0* or *1* (only implemented for compute snap)
-          *0* = per-atom bispectrum descriptors are summed over atoms
-          *1* = per-atom bispectrum descriptors are not summed over atoms
        *switchinnerflag* value = *0* or *1*
           *0* = do not use inner switching function
           *1* = use inner switching function
@@ -78,6 +75,12 @@ Syntax
           *sinnerlist* = *ntypes* values of *Sinner* (distance units)
        *dinner* values = *dinnerlist*
           *dinnerlist* = *ntypes* values of *Dinner* (distance units)
+       *bikflag* value = *0* or *1* (only implemented for compute snap)
+          *0* = descriptors are summed over atoms of each type
+          *1* = descriptors are listed separately for each atom
+       *dgradflag* value = *0* or *1* (only implemented for compute snap)
+          *0* = descriptor gradients are summed over atoms of each type
+          *1* = descriptor gradients are listed separately for each atom pair
 
 Examples
 """"""""
@@ -360,15 +363,6 @@ This option is typically used in conjunction with the *chem* keyword,
 and LAMMPS will generate a warning if both *chem* and *bnormflag*
 are not both set or not both unset.
 
-The keyword *bikflag* determines whether or not to expand the bispectrum
-rows of the global array returned by compute snap. If *bikflag* is set
-to *1* then the bispectrum row, which is typically the per-atom bispectrum
-descriptors :math:`B_{i,k}` summed over all atoms *i* to produce
-:math:`B_k`, becomes bispectrum rows equal to the number of atoms. Thus,
-the resulting bispectrum rows are :math:`B_{i,k}` instead of just
-:math:`B_k`. In this case, the entries in the final column for these rows
-are set to zero.
-
 The keyword *switchinnerflag* with value 1
 activates an additional radial switching
 function similar to :math:`f_c(r)` above, but acting to switch off
@@ -393,6 +387,36 @@ When the central atom and the neighbor atom have different types,
 the values of :math:`S_{inner}` and :math:`D_{inner}` are
 the arithmetic means of the values for both types.
 
+The keywords *bikflag* and *dgradflag* are only used by compute *snap*.
+The keyword *bikflag* determines whether or not to list the descriptors
+of each atom separately, or sum them together and list in a single row.
+If *bikflag* is set
+to *0* then a single bispectrum row is used, which contains the per-atom bispectrum
+descriptors :math:`B_{i,k}` summed over all atoms *i* to produce
+:math:`B_k`.  If *bikflag* is set
+to *1* this is replaced by a separate per-atom bispectrum row for each atom.
+In this case, the entries in the final column for these rows
+are set to zero.
+
+The keyword *dgradflag* determines whether to sum atom gradients or list
+them separately. If *dgradflag* is set to 0, the bispectrum
+descriptor gradients w.r.t. atom *j* are summed over all atoms *i'*
+of type *I* (similar to *snad/atom* above).
+If *dgradflag* is set to 1, gradients are listed separately for each pair of atoms.
+Each row corresponds
+to a single term :math:`\frac{\partial {B_{i,k}  }}{\partial {r}^a_j}`
+where :math:`{r}^a_j` is the *a-th* position coordinate of the atom with global
+index *j*. This also changes
+the number of columns to be equal to the number of bispectrum components, with 3
+additional columns representing the indices :math:`i`, :math:`j`, and :math:`a`,
+as explained more in the Output info section below. The option *dgradflag=1*
+requires that *bikflag=1*.
+
+.. note::
+
+   Using *dgradflag* = 1 produces a global array with :math:`N + 3N^2 + 1` rows
+   which becomes expensive for systems with more than 1000 atoms.
+
 .. note::
 
    If you have a bonded system, then the settings of :doc:`special_bonds
@@ -503,6 +527,42 @@ components. For the purposes of handling contributions to force, virial,
 and quadratic combinations, these :math:`N_{elem}^3` sub-blocks are
 treated as a single block of :math:`K N_{elem}^3` columns.
 
+If the *bik* keyword is set to 1, the structure of the snap array is expanded.
+The first :math:`N` rows of the snap array
+correspond to :math:`B_{i,k}` instead of a single row summed over atoms :math:`i`.
+In this case, the entries in the final column for these rows
+are set to zero. Also, each row contains only non-zero entries for the
+columns corresponding to the type of that atom. This is not true in the case
+of *dgradflag* keyword = 1 (see below).
+
+If the *dgradflag* keyword is set to 1, this changes the structure of the
+global array completely.
+Here the *snad/atom* quantities are replaced with rows corresponding to
+descriptor gradient components on single atoms:
+
+.. math::
+
+  \frac{\partial {B_{i,k}  }}{\partial {r}^a_j}
+
+where :math:`{r}^a_j` is the *a-th* position coordinate of the atom with global
+index *j*. The rows are
+organized in chunks, where each chunk corresponds to an atom with global index
+:math:`j`. The rows in an atom :math:`j` chunk correspond to
+atoms with global index :math:`i`. The total number of rows for
+these descriptor gradients is therefore :math:`3N^2`.
+The number of columns is equal to the number of bispectrum components,
+plus 3 additional left-most columns representing the global atom indices
+:math:`i`, :math:`j`,
+and Cartesian direction :math:`a`  (0, 1, 2, for x, y, z).
+The first 3 columns of the first :math:`N` rows belong to the reference
+potential force components. The remaining K columns contain the
+:math:`B_{i,k}` per-atom descriptors corresponding to the non-zero entries
+obtained when *bikflag* = 1.
+The first column of the last row, after the first
+:math:`N + 3N^2` rows, contains the reference potential
+energy. The virial components are not used with this option. The total number of
+rows is therefore :math:`N + 3N^2 + 1` and the number of columns is :math:`K + 3`.
+
 These values can be accessed by any command that uses per-atom values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options. To see how this command
diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst
index c743eacb2b..3834fbb71f 100644
--- a/doc/src/create_atoms.rst
+++ b/doc/src/create_atoms.rst
@@ -136,6 +136,8 @@ positions.
             :align: right
             :target: _images/marble_race.jpg
 
+.. versionadded:: 2Jun2022
+
 For the *mesh* style, a file with a triangle mesh in `STL format
 <https://en.wikipedia.org/wiki/STL_(file_format)>`_ is read and one or
 more particles are placed into the area of each triangle.  The reader
@@ -391,6 +393,8 @@ the atom style.  Its value is a prefactor (must be > 0.0, default is
 individual triangles in the triangle mesh that the particle corresponds
 to.
 
+.. versionadded:: 2Jun2022
+
 The *overlap* keyword only applies to the *random* style.  It prevents
 newly created particles from being created closer than the specified
 *Doverlap* distance from any other particle.  When the particles being
diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index 4b89a2c031..b0b7b7abae 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -1,4 +1,26 @@
 .. index:: dump
+.. index:: dump atom
+.. index:: dump cfg
+.. index:: dump custom
+.. index:: dump dcd
+.. index:: dump local
+.. index:: dump xtc
+.. index:: dump yaml
+.. index:: dump xyz
+.. index:: dump atom/gz
+.. index:: dump cfg/gz
+.. index:: dump custom/gz
+.. index:: dump local/gz
+.. index:: dump xyz/gz
+.. index:: dump atom/mpiio
+.. index:: dump cfg/mpiio
+.. index:: dump custom/mpiio
+.. index:: dump xyz/mpiio
+.. index:: dump atom/zstd
+.. index:: dump cfg/zstd
+.. index:: dump custom/zstd
+.. index:: dump xyz/zstd
+.. index:: dump local/zstd
 
 dump command
 ============
@@ -392,6 +414,8 @@ from using the (numerical) atom type to an element name (or some
 other label). This will help many visualization programs to guess
 bonds and colors.
 
+.. versionadded:: 4May2022
+
 Dump style *yaml* has the same command syntax as style *custom* and
 writes YAML format files that can be easily parsed by a variety of data
 processing tools and programming languages.  Each timestep will be
@@ -783,6 +807,11 @@ To write gzipped dump files, you must either compile LAMMPS with the
 -DLAMMPS_GZIP option or use the styles from the COMPRESS package.
 See the :doc:`Build settings <Build_settings>` page for details.
 
+While a dump command is active (i.e. has not been stopped by using
+the undump command), no commands may be used that will change the
+timestep (e.g. :doc:`reset_timestep <reset_timestep>`).  LAMMPS
+will terminate with an error otherwise.
+
 The *atom/gz*, *cfg/gz*, *custom/gz*, and *xyz/gz* styles are part of
 the COMPRESS package.  They are only enabled if LAMMPS was built with
 that package.  See the :doc:`Build package <Build_package>` page for
diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst
index 4e9f8df6a3..a243b0b839 100644
--- a/doc/src/dump_image.rst
+++ b/doc/src/dump_image.rst
@@ -1,4 +1,5 @@
 .. index:: dump image
+.. index:: dump movie
 
 dump image command
 ==================
diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst
index fd916beb4e..1fac32e426 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -380,6 +380,8 @@ performed with dump style *xtc*\ .
 
 ----------
 
+.. versionadded:: 4May2022
+
 The *colname* keyword can be used to change the default header keyword
 for dump styles: *atom*, *custom*, and *cfg* and their compressed, ADIOS,
 and MPIIO variants.  The setting for *ID string* replaces the default
diff --git a/doc/src/dump_netcdf.rst b/doc/src/dump_netcdf.rst
index d53a0a3b12..04790f4986 100644
--- a/doc/src/dump_netcdf.rst
+++ b/doc/src/dump_netcdf.rst
@@ -1,4 +1,5 @@
 .. index:: dump netcdf
+.. index:: dump netcdf/mpiio
 
 dump netcdf command
 ===================
diff --git a/doc/src/dumps.rst b/doc/src/dumps.rst
new file mode 100644
index 0000000000..4a8f387338
--- /dev/null
+++ b/doc/src/dumps.rst
@@ -0,0 +1,8 @@
+Dump Styles
+###############
+
+.. toctree::
+   :maxdepth: 1
+   :glob:
+
+   dump*
diff --git a/doc/src/fix.rst b/doc/src/fix.rst
index b0ec47fbe6..2ec4437b39 100644
--- a/doc/src/fix.rst
+++ b/doc/src/fix.rst
@@ -171,6 +171,8 @@ accelerated styles exist.
 * :doc:`adapt/fep <fix_adapt_fep>` - enhanced version of fix adapt
 * :doc:`addforce <fix_addforce>` - add a force to each atom
 * :doc:`addtorque <fix_addtorque>` - add a torque to a group of atoms
+* :doc:`amoeba/bitorsion <fix_amoeba_bitorsion>` - torsion/torsion terms in AMOEBA force field
+* :doc:`amoeba/pitorsion <fix_amoeba_pitorsion>` - 6-body terms in AMOEBA force field
 * :doc:`append/atoms <fix_append_atoms>` - append atoms to a running simulation
 * :doc:`atc <fix_atc>` - initiates a coupled MD/FE simulation
 * :doc:`atom/swap <fix_atom_swap>` - Monte Carlo atom type swapping
@@ -194,7 +196,7 @@ accelerated styles exist.
 * :doc:`bond/swap <fix_bond_swap>` - Monte Carlo bond swapping
 * :doc:`box/relax <fix_box_relax>` - relax box size during energy minimization
 * :doc:`charge/regulation <fix_charge_regulation>` - Monte Carlo sampling of charge regulation
-* :doc:`cmap <fix_cmap>` - enables CMAP cross-terms of the CHARMM force field
+* :doc:`cmap <fix_cmap>` - CMAP torsion/torsion terms in CHARMM force field
 * :doc:`colvars <fix_colvars>` - interface to the collective variables "Colvars" library
 * :doc:`controller <fix_controller>` - apply control loop feedback mechanism
 * :doc:`damping/cundall <fix_damping_cundall>` - Cundall non-viscous damping for granular simulations
@@ -246,7 +248,7 @@ accelerated styles exist.
 * :doc:`lb/viscous <fix_lb_viscous>` -
 * :doc:`lineforce <fix_lineforce>` - constrain atoms to move in a line
 * :doc:`manifoldforce <fix_manifoldforce>` - restrain atoms to a manifold during minimization
-* :doc:`mdi/aimd <fix_mdi_aimd>` - LAMMPS operates as driver for ab initio MD (AIMD) via the MolSSI Driver Interface (MDI)
+* :doc:`mdi/qm <fix_mdi_qm>` - LAMMPS operates as driver for a quantum code via the MolSSI Driver Interface (MDI)
 * :doc:`meso/move <fix_meso_move>` - move mesoscopic SPH/SDPD particles in a prescribed fashion
 * :doc:`mol/swap <fix_mol_swap>` - Monte Carlo atom type swapping with a molecule
 * :doc:`momentum <fix_momentum>` - zero the linear and/or angular momentum of a group of atoms
diff --git a/doc/src/fix_amoeba_bitorsion.rst b/doc/src/fix_amoeba_bitorsion.rst
new file mode 100644
index 0000000000..74b3aced49
--- /dev/null
+++ b/doc/src/fix_amoeba_bitorsion.rst
@@ -0,0 +1,166 @@
+.. index:: fix amoeba/bitorsion
+
+fix amoeba/bitorsion command
+============================
+
+Syntax
+""""""
+
+.. parsed-literal::
+
+   fix ID group-ID ameoba/bitorsion filename
+
+* ID, group-ID are documented in :doc:`fix <fix>` command
+* amoeba/bitorsion = style name of this fix command
+* filename = force-field file with AMOEBA bitorsion coefficients
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   fix            bit all amoeba/bitorsion bitorsion.ubiquitin.data
+   read_data      proteinX.data fix bit bitorsions BiTorsions
+   fix_modify     bit energy yes
+
+Description
+"""""""""""
+
+This command enables 5-body torsion/torsion interactions to be added
+to simulations which use the AMOEBA and HIPPO force fields.  It
+matches how the Tinker MD code computes its torsion/torsion
+interactions for the AMOEBA and HIPPO force fields.  See the
+:doc:`Howto amoeba <Howto_amoeba>` doc page for more information about
+the implementation of AMOEBA and HIPPO in LAMMPS.
+
+Bitorsion interactions add additional potential energy contributions
+to pairs of overlapping phi-psi dihedrals of amino-acids, which are
+important to properly represent their conformational behavior.
+
+The examples/amoeba directory has a sample input script and data file
+for ubiquitin, which illustrates use of the fix amoeba/bitorsion
+command.
+
+As in the example above, this fix should be used before reading a data
+file that contains a listing of bitorsion interactions.  The
+*filename* specified should contain the bitorsion parameters for the
+AMOEBA or HIPPO force field.
+
+The data file read by the :doc:`read_data <read_data>` command must
+contain the topology of all the bitorsion interactions, similar to the
+topology data for bonds, angles, dihedrals, etc.  Specifically it
+should have a line like this in its header section:
+
+.. parsed-literal::
+
+   N bitorsions
+
+where N is the number of bitorsion 5-body interactions.  It should
+also have a section in the body of the data file like this with N
+lines:
+
+.. parsed-literal::
+
+   BiTorsions
+
+          1       1       8      10      12      18      20
+          2       5      18      20      22      25      27
+          [...]
+          N       3     314     315     317      318    330
+
+The first column is an index from 1 to N to enumerate the bitorsion
+5-atom tuples; it is ignored by LAMMPS.  The second column is the
+*type* of the interaction; it is an index into the bitorsion force
+field file.  The remaining 5 columns are the atom IDs of the atoms in
+the two 4-atom dihedrals that overlap to create the bitorsion 5-body
+interaction.  Note that the *bitorsions* and *BiTorsions* keywords for
+the header and body sections match those specified in the
+:doc:`read_data <read_data>` command following the data file name.
+
+The data file should be generated by using the
+tools/tinker/tinker2lmp.py conversion script which creates a LAMMPS
+data file from Tinker input files, including its PRM file which
+contains the parameters necessary for computing bitorsion
+interactions.  The script must be invoked with the optional
+"-bitorsion" flag to do this; see the example for the ubiquitin system
+in the tools/tinker/README file.  The same conversion script also
+creates the file of bitorsion coefficient data which is read by this
+command.
+
+The potential energy associated with bitorsion interactions can be
+output as described below.  It can also be included in the total
+potential energy of the system, as output by the :doc:`thermo_style
+<thermo_style>` command, if the :doc:`fix_modify energy <fix_modify>`
+command is used, as in the example above.  See the note below about
+how to include the bitorsion energy when performing an :doc:`energy
+minimization <minimize>`.
+
+----------
+
+Restart, fix_modify, output, run start/stop, minimize info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+This fix writes the list of bitorsion interactions 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.
+
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy of the bitorsion interactions to
+both the global potential energy and peratom potential energies of the
+system as part of :doc:`thermodynamic output <thermo_style>` or output
+by the :doc:`compute pe/atom <compute_pe_atom>` command.  The default
+setting for this fix is :doc:`fix_modify energy yes <fix_modify>`.
+
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution due to the bitorsion interactions to
+both the global pressure and per-atom stress of the system via the
+:doc:`compute pressure <compute_pressure>` and :doc:`compute
+stress/atom <compute_stress_atom>` commands.  The former can be
+accessed by :doc:`thermodynamic output <thermo_style>`.  The default
+setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
+
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the potential
+energy discussed above.  The scalar value calculated by this fix is
+"extensive".
+
+No parameter of this fix can be used with the *start/stop* keywords of
+the :doc:`run <run>` command.
+
+The forces due to this fix are imposed during an energy minimization,
+invoked by the :doc:`minimize <minimize>` command.
+
+The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
+fix. This allows to set at which level of the :doc:`r-RESPA
+<run_style>` integrator the fix is adding its forces. Default is the
+outermost level.
+
+.. note::
+
+   For energy minimization, if you want the potential energy
+   associated with the bitorsion terms forces to be included in the
+   total potential energy of the system (the quantity being
+   minimized), you MUST not disable the :doc:`fix_modify <fix_modify>`
+   *energy* option for this fix.
+
+Restrictions
+""""""""""""
+
+To function as expected this fix command must be issued *before* a
+:doc:`read_data <read_data>` command but *after* a :doc:`read_restart
+<read_restart>` command.
+
+This fix can only be used if LAMMPS was built with the AMOEBA package.
+See the :doc:`Build package <Build_package>` page for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`fix_modify <fix_modify>`, :doc:`read_data <read_data>`
+
+Default
+"""""""
+
+none
diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst
new file mode 100644
index 0000000000..9653807143
--- /dev/null
+++ b/doc/src/fix_amoeba_pitorsion.rst
@@ -0,0 +1,178 @@
+.. index:: fix amoeba/pitorsion
+
+fix amoeba/pitorsion command
+============================
+
+Syntax
+""""""
+
+.. parsed-literal::
+
+   fix ID group-ID ameoba/pitorsion
+
+* ID, group-ID are documented in :doc:`fix <fix>` command
+* amoeba/pitorsion = style name of this fix command
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   fix            pit all amoeba/pitorsion
+   read_data      proteinX.data fix pit "pitorsion types" "PiTorsion Coeffs" &
+                  fix pit pitorsions PiTorsions
+   fix_modify     pit energy yes
+
+Description
+"""""""""""
+
+This command enables 6-body pitorsion interactions to be added to
+simulations which use the AMOEBA and HIPPO force fields.  It matches
+how the Tinker MD code computes its pitorsion interactions for the
+AMOEBA and HIPPO force fields.  See the :doc:`Howto amoeba
+<Howto_amoeba>` doc page for more information about the implementation
+of AMOEBA and HIPPO in LAMMPS.
+
+Pitorsion interactions add additional potential energy contributions
+to 6-tuples of atoms IJKLMN which have a bond between atoms K and L,
+where both K and L are additionally bonded to exactly two other atoms.
+Namely K is also bonded to I and J.  And L is also bonded to M and N.
+
+The examples/amoeba directory has a sample input script and data file
+for ubiquitin, which illustrates use of the fix amoeba/pitorsion
+command.
+
+As in the example above, this fix should be used before reading a data
+file that contains a listing of pitorsion interactions.
+
+The data file read by the :doc:`read_data <read_data>` command must
+contain the topology of all the pitorsion interactions, similar to the
+topology data for bonds, angles, dihedrals, etc.  Specifically it
+should have two lines like these in its header section:
+
+.. parsed-literal::
+
+   M pitorsion types
+   N pitorsions
+
+where N is the number of pitorsion 5-body interactions and M is the
+number of pitorsion types.  It should also have two sections in the body
+of the data file like these with M and N lines each:
+
+.. parsed-literal::
+
+   PiTorsion Coeffs
+
+          1 6.85
+          2 10.2
+          [...]
+          M 6.85
+
+.. parsed-literal::
+
+   PiTorsions
+
+          1       1       8      10      12      18      20
+          2       5      18      20      22      25      27
+          [...]
+          N       3     314     315     317      318    330
+
+For PiTorsion Coeffs, the first column is an index from 1 to M to
+enumerate the pitorsion types.  The second column is the single
+prefactor coefficient needed for each type.
+
+For PiTorsions, the first column is an index from 1 to N to enumerate
+the pitorsion 5-atom tuples; it is ignored by LAMMPS.  The second
+column is the "type" of the interaction; it is an index into the
+PiTorsion Coeffs.  The remaining 5 columns are the atom IDs of the
+atoms in the two 4-atom dihedrals that overlap to create the pitorsion
+5-body interaction.
+
+Note that the *pitorsion types* and *pitorsions* and *PiTorsion
+Coeffs* and *PiTorsions* keywords for the header and body sections of
+the data file match those specified in the :doc:`read_data
+<read_data>` command following the data file name.
+
+The data file should be generated by using the
+tools/tinker/tinker2lmp.py conversion script which creates a LAMMPS
+data file from Tinker input files, including its PRM file which
+contains the parameters necessary for computing pitorsion
+interactions.
+
+The potential energy associated with pitorsion interactions can be
+output as described below.  It can also be included in the total
+potential energy of the system, as output by the :doc:`thermo_style
+<thermo_style>` command, if the :doc:`fix_modify energy <fix_modify>`
+command is used, as in the example above.  See the note below about
+how to include the pitorsion energy when performing an :doc:`energy
+minimization <minimize>`.
+
+----------
+
+Restart, fix_modify, output, run start/stop, minimize info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+This fix writes the list of pitorsion interactions 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.
+
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy of the pitorsion interactions to
+both the global potential energy and peratom potential energies of the
+system as part of :doc:`thermodynamic output <thermo_style>` or output
+by the :doc:`compute pe/atom <compute_pe_atom>` command.  The default
+setting for this fix is :doc:`fix_modify energy yes <fix_modify>`.
+
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution due to the pitorsion interactions to
+both the global pressure and per-atom stress of the system via the
+:doc:`compute pressure <compute_pressure>` and :doc:`compute
+stress/atom <compute_stress_atom>` commands.  The former can be
+accessed by :doc:`thermodynamic output <thermo_style>`.  The default
+setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
+
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the potential
+energy discussed above.  The scalar value calculated by this fix is
+"extensive".
+
+No parameter of this fix can be used with the *start/stop* keywords of
+the :doc:`run <run>` command.
+
+The forces due to this fix are imposed during an energy minimization,
+invoked by the :doc:`minimize <minimize>` command.
+
+The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
+fix. This allows to set at which level of the :doc:`r-RESPA
+<run_style>` integrator the fix is adding its forces. Default is the
+outermost level.
+
+.. note::
+
+   For energy minimization, if you want the potential energy
+   associated with the pitorsion terms forces to be included in the
+   total potential energy of the system (the quantity being
+   minimized), you MUST not disable the :doc:`fix_modify <fix_modify>`
+   *energy* option for this fix.
+
+Restrictions
+""""""""""""
+
+To function as expected this fix command must be issued *before* a
+:doc:`read_data <read_data>` command but *after* a :doc:`read_restart
+<read_restart>` command.
+
+This fix can only be used if LAMMPS was built with the AMOEBA package.
+See the :doc:`Build package <Build_package>` page for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`fix_modify <fix_modify>`, :doc:`read_data <read_data>`
+
+Default
+"""""""
+
+none
diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst
index 6d5e0b0380..cda706a217 100644
--- a/doc/src/fix_ave_chunk.rst
+++ b/doc/src/fix_ave_chunk.rst
@@ -17,12 +17,12 @@ Syntax
 * Nfreq = calculate averages every this many timesteps
 * chunkID = ID of :doc:`compute chunk/atom <compute_chunk_atom>` command
 * one or more input values can be listed
-* value = vx, vy, vz, fx, fy, fz, density/mass, density/number, temp, c_ID, c_ID[I], f_ID, f_ID[I], v_name
+* value = vx, vy, vz, fx, fy, fz, density/mass, density/number, mass, temp, c_ID, c_ID[I], f_ID, f_ID[I], v_name
 
   .. parsed-literal::
 
-       vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
-       density/number, density/mass = number or mass density
+       vx,vy,vz,fx,fy,fz,mass = atom attribute (velocity, force component, mass)
+       density/number, density/mass = number or mass density (per volume)
        temp = temperature
        c_ID = per-atom vector calculated by a compute with ID
        c_ID[I] = Ith column of per-atom array calculated by a compute with ID, I can include wildcard (see below)
@@ -99,29 +99,33 @@ averages can be used by other :doc:`output commands <Howto_output>` such
 as :doc:`thermo_style custom <thermo_style>`, and can also be written to
 a file.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
-to a single chunk (or no chunk).  The ID for this command is specified
-as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the :doc:`compute chunk/atom <compute_chunk_atom>` page and the :doc:`Howto chunk <Howto_chunk>` page for details of how chunks can be
-defined and examples of how they can be used to measure properties of
-a system.
+In LAMMPS, chunks are collections of atoms defined by a :doc:`compute
+chunk/atom <compute_chunk_atom>` command, which assigns each atom to a
+single chunk (or no chunk).  The ID for this command is specified as
+chunkID.  For example, a single chunk could be the atoms in a molecule
+or atoms in a spatial bin.  See the :doc:`compute chunk/atom
+<compute_chunk_atom>` page and the :doc:`Howto chunk <Howto_chunk>`
+page for details of how chunks can be defined and examples of how they
+can be used to measure properties of a system.
 
 Note that only atoms in the specified group contribute to the summing
-and averaging calculations.  The :doc:`compute chunk/atom <compute_chunk_atom>` command defines its own group as
-well as an optional region.  Atoms will have a chunk ID = 0, meaning
-they belong to no chunk, if they are not in that group or region.
-Thus you can specify the "all" group for this command if you simply
-want to use the chunk definitions provided by chunkID.
+and averaging calculations.  The :doc:`compute chunk/atom
+<compute_chunk_atom>` command defines its own group as well as an
+optional region.  Atoms will have a chunk ID = 0, meaning they belong
+to no chunk, if they are not in that group or region.  Thus you can
+specify the "all" group for this command if you simply want to use the
+chunk definitions provided by chunkID.
 
 Each specified per-atom value can be an atom attribute (position,
-velocity, force component), a mass or number density, or the result of
-a :doc:`compute <compute>` or :doc:`fix <fix>` or the evaluation of an
-atom-style :doc:`variable <variable>`.  In the latter cases, the
-compute, fix, or variable must produce a per-atom quantity, not a
-global quantity.  Note that the :doc:`compute property/atom <compute_property_atom>` command provides access to
-any attribute defined and stored by atoms.  If you wish to
-time-average global quantities from a compute, fix, or variable, then
-see the :doc:`fix ave/time <fix_ave_time>` command.
+velocity, force component), a number or mass density, a mass or
+temperature, or the result of a :doc:`compute <compute>` or :doc:`fix
+<fix>` or the evaluation of an atom-style :doc:`variable <variable>`.
+In the latter cases, the compute, fix, or variable must produce a
+per-atom quantity, not a global quantity.  Note that the :doc:`compute
+property/atom <compute_property_atom>` command provides access to any
+attribute defined and stored by atoms.  If you wish to time-average
+global quantities from a compute, fix, or variable, then see the
+:doc:`fix ave/time <fix_ave_time>` command.
 
 The per-atom values of each input vector are summed and averaged
 independently of the per-atom values in other input vectors.
@@ -145,8 +149,9 @@ means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual columns of the array
 had been listed one by one.  E.g. these 2 fix ave/chunk commands are
-equivalent, since the :doc:`compute property/atom <compute_property_atom>` command creates, in this
-case, a per-atom array with 3 columns:
+equivalent, since the :doc:`compute property/atom
+<compute_property_atom>` command creates, in this case, a per-atom
+array with 3 columns:
 
 .. code-block:: LAMMPS
 
@@ -194,28 +199,31 @@ discussed below.
 .. note::
 
    To perform per-chunk averaging within a *Nfreq* time window, the
-   number of chunks *Nchunk* defined by the :doc:`compute chunk/atom <compute_chunk_atom>` command must remain constant.  If
-   the *ave* keyword is set to *running* or *window* then *Nchunk* must
-   remain constant for the duration of the simulation.  This fix forces
-   the chunk/atom compute specified by chunkID to hold *Nchunk* constant
-   for the appropriate time windows, by not allowing it to re-calculate
-   *Nchunk*, which can also affect how it assigns chunk IDs to atoms.
-   This is particularly important to understand if the chunks defined by
-   the :doc:`compute chunk/atom <compute_chunk_atom>` command are spatial
-   bins.  If its *units* keyword is set to *box* or *lattice*, then the
-   number of bins *Nchunk* and size of each bin will be fixed over the
-   *Nfreq* time window, which can affect which atoms are discarded if the
+   number of chunks *Nchunk* defined by the :doc:`compute chunk/atom
+   <compute_chunk_atom>` command must remain constant.  If the *ave*
+   keyword is set to *running* or *window* then *Nchunk* must remain
+   constant for the duration of the simulation.  This fix forces the
+   chunk/atom compute specified by chunkID to hold *Nchunk* constant
+   for the appropriate time windows, by not allowing it to
+   re-calculate *Nchunk*, which can also affect how it assigns chunk
+   IDs to atoms.  This is particularly important to understand if the
+   chunks defined by the :doc:`compute chunk/atom
+   <compute_chunk_atom>` command are spatial bins.  If its *units*
+   keyword is set to *box* or *lattice*, then the number of bins
+   *Nchunk* and size of each bin will be fixed over the *Nfreq* time
+   window, which can affect which atoms are discarded if the
    simulation box size changes.  If its *units* keyword is set to
-   *reduced*, then the number of bins *Nchunk* will still be fixed, but
-   the size of each bin can vary at each timestep if the simulation box
-   size changes, e.g. for an NPT simulation.
+   *reduced*, then the number of bins *Nchunk* will still be fixed,
+   but the size of each bin can vary at each timestep if the
+   simulation box size changes, e.g. for an NPT simulation.
 
 ----------
 
-The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
-As noted above, any other atom attributes can be used as input values
-to this fix by using the :doc:`compute property/atom <compute_property_atom>` command and then specifying
-an input value from that compute.
+The atom attribute values (vx,vy,vz,fx,fy,fz,mass) are
+self-explanatory.  As noted above, any other atom attributes can be
+used as input values to this fix by using the :doc:`compute
+property/atom <compute_property_atom>` command and then specifying an
+input value from that compute.
 
 The *density/number* value means the number density is computed for
 each chunk, i.e. number/volume.  The *density/mass* value means the
@@ -243,12 +251,13 @@ Note that currently this temperature only includes translational
 degrees of freedom for each atom.  No rotational degrees of freedom
 are included for finite-size particles.  Also no degrees of freedom
 are subtracted for any velocity bias or constraints that are applied,
-such as :doc:`compute temp/partial <compute_temp_partial>`, or :doc:`fix shake <fix_shake>` or :doc:`fix rigid <fix_rigid>`.  This is because
-those degrees of freedom (e.g. a constrained bond) could apply to sets
-of atoms that are both included and excluded from a specific chunk,
-and hence the concept is somewhat ill-defined.  In some cases, you can
-use the *adof* and *cdof* keywords to adjust the calculated degrees of
-freedom appropriately, as explained below.
+such as :doc:`compute temp/partial <compute_temp_partial>`, or
+:doc:`fix shake <fix_shake>` or :doc:`fix rigid <fix_rigid>`.  This is
+because those degrees of freedom (e.g. a constrained bond) could apply
+to sets of atoms that are both included and excluded from a specific
+chunk, and hence the concept is somewhat ill-defined.  In some cases,
+you can use the *adof* and *cdof* keywords to adjust the calculated
+degrees of freedom appropriately, as explained below.
 
 Also note that a bias can be subtracted from atom velocities before
 they are used in the above formula for KE, by using the *bias*
@@ -256,22 +265,22 @@ keyword.  This allows, for example, a thermal temperature to be
 computed after removal of a flow velocity profile.
 
 Note that the per-chunk temperature calculated by this fix and the
-:doc:`compute temp/chunk <compute_temp_chunk>` command can be different.
-The compute calculates the temperature for each chunk for a single
-snapshot.  This fix can do that but can also time average those values
-over many snapshots, or it can compute a temperature as if the atoms
-in the chunk on different timesteps were collected together as one set
-of atoms to calculate their temperature.  The compute allows the
-center-of-mass velocity of each chunk to be subtracted before
-calculating the temperature; this fix does not.
+:doc:`compute temp/chunk <compute_temp_chunk>` command can be
+different.  The compute calculates the temperature for each chunk for
+a single snapshot.  This fix can do that but can also time average
+those values over many snapshots, or it can compute a temperature as
+if the atoms in the chunk on different timesteps were collected
+together as one set of atoms to calculate their temperature.  The
+compute allows the center-of-mass velocity of each chunk to be
+subtracted before calculating the temperature; this fix does not.
 
 If a value begins with "c\_", a compute ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the compute is used.  Users can also write code for
-their own compute styles and :doc:`add them to LAMMPS <Modify>`.
-See the discussion above for how I can be specified with a wildcard
+their own compute styles and :doc:`add them to LAMMPS <Modify>`.  See
+the discussion above for how I can be specified with a wildcard
 asterisk to effectively specify multiple values.
 
 If a value begins with "f\_", a fix ID must follow which has been
@@ -307,9 +316,10 @@ atoms in the chunk.  The averaged output value for the chunk on the
 average over atoms across the entire *Nfreq* timescale.  For the
 *density/number* and *density/mass* values, the volume (bin volume or
 system volume) used in the final normalization will be the volume at
-the final *Nfreq* timestep. For the *temp* values, degrees of freedom and
-kinetic energy are summed separately across the entire *Nfreq* timescale, and
-the output value is calculated by dividing those two sums.
+the final *Nfreq* timestep. For the *temp* values, degrees of freedom
+and kinetic energy are summed separately across the entire *Nfreq*
+timescale, and the output value is calculated by dividing those two
+sums.
 
 If the *norm* setting is *sample*, the chunk value is summed over
 atoms for each sample, as is the count, and an "average sample value"
@@ -431,44 +441,50 @@ the first of each section of output.  In the third line the values are
 replaced with the appropriate value names, e.g. fx or c_myCompute[2].
 
 The words in parenthesis only appear with corresponding columns if the
-chunk style specified for the :doc:`compute chunk/atom <compute_chunk_atom>` command supports them.  The OrigID
-column is only used if the *compress* keyword was set to *yes* for the
-:doc:`compute chunk/atom <compute_chunk_atom>` command.  This means that
-the original chunk IDs (e.g. molecule IDs) will have been compressed
-to remove chunk IDs with no atoms assigned to them.  Thus a compressed
-chunk ID of 3 may correspond to an original chunk ID or molecule ID of
+chunk style specified for the :doc:`compute chunk/atom
+<compute_chunk_atom>` command supports them.  The OrigID column is
+only used if the *compress* keyword was set to *yes* for the
+:doc:`compute chunk/atom <compute_chunk_atom>` command.  This means
+that the original chunk IDs (e.g. molecule IDs) will have been
+compressed to remove chunk IDs with no atoms assigned to them.  Thus a
+compressed chunk ID of 3 may correspond to an original chunk ID or
+molecule ID of
 415.  The OrigID column will list 415 for the third chunk.
 
 The CoordN columns only appear if a *binning* style was used in the
 :doc:`compute chunk/atom <compute_chunk_atom>` command.  For *bin/1d*,
 *bin/2d*, and *bin/3d* styles the column values are the center point
 of the bin in the corresponding dimension.  Just Coord1 is used for
-*bin/1d*, Coord2 is added for *bin/2d*, Coord3 is added for *bin/3d*\ .
-For *bin/sphere*, just Coord1 is used, and it is the radial
+*bin/1d*, Coord2 is added for *bin/2d*, Coord3 is added for *bin/3d*\
+.  For *bin/sphere*, just Coord1 is used, and it is the radial
 coordinate.  For *bin/cylinder*, Coord1 and Coord2 are used.  Coord1
 is the radial coordinate (away from the cylinder axis), and coord2 is
 the coordinate along the cylinder axis.
 
-Note that if the value of the *units* keyword used in the :doc:`compute chunk/atom command <compute_chunk_atom>` is *box* or *lattice*, the
-coordinate values will be in distance :doc:`units <units>`.  If the
-value of the *units* keyword is *reduced*, the coordinate values will
-be in unitless reduced units (0-1).  This is not true for the Coord1 value
-of style *bin/sphere* or *bin/cylinder* which both represent radial
-dimensions.  Those values are always in distance :doc:`units <units>`.
+Note that if the value of the *units* keyword used in the
+:doc:`compute chunk/atom command <compute_chunk_atom>` is *box* or
+*lattice*, the coordinate values will be in distance :doc:`units
+<units>`.  If the value of the *units* keyword is *reduced*, the
+coordinate values will be in unitless reduced units (0-1).  This is
+not true for the Coord1 value of style *bin/sphere* or *bin/cylinder*
+which both represent radial dimensions.  Those values are always in
+distance :doc:`units <units>`.
 
 ----------
 
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
-are relevant to this fix.
+No information about this fix is written to :doc:`binary restart files
+<restart>`.  None of the :doc:`fix_modify <fix_modify>` options are
+relevant to this fix.
 
 This fix computes a global array of values which can be accessed by
 various :doc:`output commands <Howto_output>`.  The values can only be
 accessed on timesteps that are multiples of *Nfreq* since that is when
 averaging is performed.  The global array has # of rows = the number
-of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The # of columns =
+of chunks *Nchunk* as calculated by the specified :doc:`compute
+chunk/atom <compute_chunk_atom>` command.  The # of columns =
 M+1+Nvalues, where M = 1 to 4, depending on whether the optional
 columns for OrigID and CoordN are used, as explained above.  Following
 the optional columns, the next column contains the count of atoms in
@@ -483,7 +499,8 @@ since they are typically already normalized by the count of atoms in
 each chunk.
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst
index 99300cfe26..bcc7dd4997 100644
--- a/doc/src/fix_ave_time.rst
+++ b/doc/src/fix_ave_time.rst
@@ -277,6 +277,8 @@ is the length of the input vectors, and the number of columns is the
 number of values.  Thus the file ends up to be a series of these array
 sections.
 
+.. versionadded:: 4May2022
+
 If the filename ends in '.yaml' or '.yml' then the output format
 conforms to the `YAML standard <https://yaml.org/>`_ which allows
 easy import that data into tools and scripts that support reading YAML
@@ -329,6 +331,8 @@ appropriate fields from the fix ave/time command.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
+.. versionadded:: 4May2022
+
 No information about this fix is written to :doc:`binary restart files
 <restart>`.  The :doc:`fix_modify colname <fix_modify>` option can be
 used to change the name of the column in the output file.  When writing
diff --git a/doc/src/fix_cmap.rst b/doc/src/fix_cmap.rst
index 6475e538a2..19d8cd2d52 100644
--- a/doc/src/fix_cmap.rst
+++ b/doc/src/fix_cmap.rst
@@ -26,13 +26,13 @@ Examples
 Description
 """""""""""
 
-This command enables CMAP cross-terms to be added to simulations which
-use the CHARMM force field.  These are relevant for any CHARMM model
-of a peptide or protein sequences that is 3 or more amino-acid
-residues long; see :ref:`(Buck) <Buck>` and :ref:`(Brooks) <Brooks2>`
-for details, including the analytic energy expressions for CMAP
-interactions.  The CMAP cross-terms add additional potential energy
-contributions to pairs of overlapping phi-psi dihedrals of
+This command enables CMAP 5-body interactions to be added to
+simulations which use the CHARMM force field.  These are relevant for
+any CHARMM model of a peptide or protein sequences that is 3 or more
+amino-acid residues long; see :ref:`(Buck) <Buck>` and :ref:`(Brooks)
+<Brooks2>` for details, including the analytic energy expressions for
+CMAP interactions.  The CMAP 5-body terms add additional potential
+energy contributions to pairs of overlapping phi-psi dihedrals of
 amino-acids, which are important to properly represent their
 conformational behavior.
 
@@ -47,15 +47,15 @@ lammps/potentials directory: charmm22.cmap and charmm36.cmap.
 
 The data file read by the "read_data" must contain the topology of all
 the CMAP interactions, similar to the topology data for bonds, angles,
-dihedrals, etc.  Specially it should have a line like this
-in its header section:
+dihedrals, etc.  Specially it should have a line like this in its
+header section:
 
 .. parsed-literal::
 
    N crossterms
 
-where N is the number of CMAP cross-terms.  It should also have a section
-in the body of the data file like this with N lines:
+where N is the number of CMAP 5-body interactions.  It should also
+have a section in the body of the data file like this with N lines:
 
 .. parsed-literal::
 
@@ -66,28 +66,29 @@ in the body of the data file like this with N lines:
           [...]
           N       3     314     315     317      318    330
 
-The first column is an index from 1 to N to enumerate the CMAP terms;
-it is ignored by LAMMPS.  The second column is the "type" of the
-interaction; it is an index into the CMAP force field file.  The
+The first column is an index from 1 to N to enumerate the CMAP 5-atom
+tuples; it is ignored by LAMMPS.  The second column is the "type" of
+the interaction; it is an index into the CMAP force field file.  The
 remaining 5 columns are the atom IDs of the atoms in the two 4-atom
-dihedrals that overlap to create the CMAP 5-body interaction.  Note
-that the "crossterm" and "CMAP" keywords for the header and body
-sections match those specified in the read_data command following the
-data file name; see the :doc:`read_data <read_data>` page for
-more details.
+dihedrals that overlap to create the CMAP interaction.  Note that the
+"crossterm" and "CMAP" keywords for the header and body sections match
+those specified in the read_data command following the data file name;
+see the :doc:`read_data <read_data>` page for more details.
 
-A data file containing CMAP cross-terms can be generated from a PDB
-file using the charmm2lammps.pl script in the tools/ch2lmp directory
-of the LAMMPS distribution.  The script must be invoked with the
-optional "-cmap" flag to do this; see the tools/ch2lmp/README file for
-more information.
+A data file containing CMAP 5-body interactions can be generated from
+a PDB file using the charmm2lammps.pl script in the tools/ch2lmp
+directory of the LAMMPS distribution.  The script must be invoked with
+the optional "-cmap" flag to do this; see the tools/ch2lmp/README file
+for more information.  The same conversion script also creates the
+file of CMAP coefficient data which is read by this command.
 
 The potential energy associated with CMAP interactions can be output
 as described below.  It can also be included in the total potential
-energy of the system, as output by the
-:doc:`thermo_style <thermo_style>` command, if the :doc:`fix_modify energy <fix_modify>` command is used, as in the example above.  See
-the note below about how to include the CMAP energy when performing an
-:doc:`energy minimization <minimize>`.
+energy of the system, as output by the :doc:`thermo_style
+<thermo_style>` command, if the :doc:`fix_modify energy <fix_modify>`
+command is used, as in the example above.  See the note below about
+how to include the CMAP energy when performing an :doc:`energy
+minimization <minimize>`.
 
 ----------
 
@@ -134,10 +135,11 @@ outermost level.
 
 .. note::
 
-   If you want the potential energy associated with the CMAP terms
-   forces to be included in the total potential energy of the system
-   (the quantity being minimized), you MUST not disable the
-   :doc:`fix_modify <fix_modify>` *energy* option for this fix.
+   For energy minimization, if you want the potential energy
+   associated with the CMAP terms forces to be included in the total
+   potential energy of the system (the quantity being minimized), you
+   MUST not disable the :doc:`fix_modify <fix_modify>` *energy* option
+   for this fix.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/fix_latte.rst b/doc/src/fix_latte.rst
index f75d44e3a4..8a6315fa48 100644
--- a/doc/src/fix_latte.rst
+++ b/doc/src/fix_latte.rst
@@ -116,13 +116,6 @@ potential energy of the system as part of :doc:`thermodynamic output
 <thermo_style>`.  The default setting for this fix is :doc:`fix_modify
 energy yes <fix_modify>`.
 
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by
-this fix to add the contribution compute by LATTE to the global
-pressure of the system via the :doc:`compute pressure
-<compute_pressure>` command.  This can be accessed by
-:doc:`thermodynamic output <thermo_style>`.  The default setting for
-this fix is :doc:`fix_modify virial yes <fix_modify>`.
-
 The :doc:`fix_modify <fix_modify>` *virial* option is supported by
 this fix to add the contribution computed by LATTE to the global
 pressure of the system as part of :doc:`thermodynamic output
@@ -137,7 +130,7 @@ energy discussed above.  The scalar value calculated by this fix is
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
 
-The DFTB forces computed by LATTE via this fix are imposed during an
+The DFTB forces computed by LATTE via this fix are used during an
 energy minimization, invoked by the :doc:`minimize <minimize>`
 command.
 
diff --git a/doc/src/fix_mdi_aimd.rst b/doc/src/fix_mdi_aimd.rst
deleted file mode 100644
index 9ab2a933ed..0000000000
--- a/doc/src/fix_mdi_aimd.rst
+++ /dev/null
@@ -1,93 +0,0 @@
-.. index:: fix mdi/aimd
-
-fix mdi/aimd command
-======================
-
-Syntax
-""""""
-
-.. parsed-literal::
-
-   fix ID group-ID mdi/aimd keyword
-
-* ID, group-ID are documented in :doc:`fix <fix>` command
-* mdi/aimd = style name of this fix command
-
-Examples
-""""""""
-
-.. code-block:: LAMMPS
-
-   fix 1 all mdi/aimd
-
-Description
-"""""""""""
-
-This command enables LAMMPS to act as a client with another server
-code to couple the two codes together to perform ab initio MD (AIMD)
-simulations.
-
-More specifically, this command causes LAMMPS to begin using the `MDI
-Library <https://molssi-mdi.github.io/MDI_Library/html/index.html>`_
-to run as an MDI driver (client), which sends MDI commands to an
-external MDI engine code (server) which in the case of AIMD is a
-quantum mechanics (QM) code, or could be LAMMPS itself, acting as a
-surrogate for a QM code.  See the :doc:`Howto mdi <Howto_mdi>` page
-for more information about how LAMMPS can operate as either an MDI
-driver or engine.
-
-The examples/mdi directory contains input scripts performing AIMD in
-this manner with LAMMPS acting as both a driver and an engine
-(surrogate for a QM code).  The examples/mdi/README file explains how
-to launch both driver and engine codes so that they communicate using
-the MDI library via either MPI or sockets.  Any QM code that supports
-MDI could be used in place of LAMMPS acting as a QM surrogate.  See
-the :doc:`Howto mdi <Howto_mdi>` page for a current list (March 2022)
-of such QM codes.
-
-The engine code can run either as a stand-alone code, launched at the
-same time as LAMMPS, or as a plugin library.  See the :doc:`mdi plugin
-<mdi>` command for how to trigger LAMMPS to load the plugin library.
-Again, the examples/mdi/README file explains how to launch both driver
-and engine codes so that engine is used in plugin mode.
-
-----------
-
-This fix performs the timestepping portion of an AIMD simulation.
-Both LAMMPS and the engine code (QM or LAMMPS) should define the same
-system (simulation box, atoms and their types) in their respective
-input scripts.  LAMMPS then begins its timestepping.
-
-At the point in each timestep when LAMMPS needs the force on each
-atom, it communicates with the engine code.  It sends the current
-simulation box size and shape (if they change dynamically, e.g. during
-an NPT simulation), and the current atom coordinates.  The engine code
-computes quantum forces on each atom and returns them to LAMMPS.  If
-LAMMPS also needs the system energy and/or virial, it requests those
-values from the engine code as well.
-
-Restrictions
-""""""""""""
-
-This command is part of the MDI package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package
-<Build_package>` page for more info.
-
-To use LAMMPS as an MDI driver in conjunction with other MDI-enabled
-atomistic codes, the :doc:`units <units>` command should be used to
-specify *real* or *metal* units.  This will ensure the correct unit
-conversions between LAMMPS and MDI units, which the other codes will
-also perform in their preferred units.
-
-LAMMPS can also be used as an MDI driver in other unit choices it
-supports, e.g. *lj*, but then no unit conversion is performed.
-
-Related commands
-""""""""""""""""
-
-:doc:`mdi engine <mdi>`
-
-Default
-"""""""
-
-none
diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst
new file mode 100644
index 0000000000..ca47db5e7a
--- /dev/null
+++ b/doc/src/fix_mdi_qm.rst
@@ -0,0 +1,276 @@
+.. index:: fix mdi/qm
+
+fix mdi/qm command
+======================
+
+Syntax
+""""""
+
+.. parsed-literal::
+
+   fix ID group-ID mdi/qm keyword
+
+* ID, group-ID are documented in :doc:`fix <fix>` command
+* mdi/qm = style name of this fix command
+* zero or more keyword/value pairs may be appended
+* keyword = *virial* or *add* or *every* or *connect* or *elements*
+
+  .. parsed-literal::
+
+       *virial* args = *yes* or *no*
+         yes = request virial tensor from server code
+         no = do not request virial tensor from server code
+       *add* args = *yes* or *no*
+         yes = add returned value from server code to LAMMPS quantities
+         no = do not add returned values to LAMMPS quantities
+       *every* args = Nevery
+         Nevery = request values from server code once every Nevery steps
+       *connect* args = *yes* or *no*
+         yes = perform a one-time connection to the MDI engine code
+         no = do not perform the connection operation
+       *elements* args = N_1 N_2 ... N_ntypes
+         N_1,N_2,...N_ntypes = atomic number for each of ntypes LAMMPS atom types
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   fix 1 all mdi/qm
+   fix 1 all mdi/qm virial yes
+   fix 1 all mdi/qm add no every 100 elements 13 29
+
+Description
+"""""""""""
+
+This command enables LAMMPS to act as a client with another server
+code that will compute the total energy, per-atom forces, and total
+virial for atom conformations and simulation box size/shapes that
+LAMMPS sends it.
+
+Typically the server code will be a quantum mechanics (QM) code, hence
+the name of the fix.  However this is not required, the server code
+could be another classical molecular dynamics code or LAMMPS itself.
+The server code must support use of the `MDI Library
+<https://molssi-mdi.github.io/MDI_Library/html/index.html>`_ as
+explained below.
+
+These are example use cases for this fix, discussed further below:
+
+* perform an ab initio MD (AIMD) simulation with quantum forces
+* perform an energy minimization with quantum forces
+* perform a nudged elastic band (NEB) calculation with quantum forces
+* perform a QM calculation for a series of independent systems which LAMMPS reads or generates
+
+The code coupling performed by this command is done via the `MDI
+Library <https://molssi-mdi.github.io/MDI_Library/html/index.html>`_.
+LAMMPS runs as an MDI driver (client), and sends MDI commands to an
+external MDI engine code (server), e.g. a QM code which has support
+for MDI.  See the :doc:`Howto mdi <Howto_mdi>` page for more
+information about how LAMMPS can operate as either an MDI driver or
+engine.
+
+The examples/mdi directory contains input scripts using this fix in
+the various use cases discussed below.  In each case, two instances of
+LAMMPS are used, once as an MDI driver, once as an MDI engine
+(surrogate for a QM code).  The examples/mdi/README file explains how
+to launch two codes so that they communicate via the MDI library using
+either MPI or sockets.  Any QM code that supports MDI could be used in
+place of LAMMPS acting as a QM surrogate.  See the :doc:`Howto mdi
+<Howto_mdi>` page for a current list (March 2022) of such QM codes.
+
+Note that an engine code can support MDI in either or both of two
+modes.  It can be used as a stand-alone code, launched at the same
+time as LAMMPS.  Or it can be used as a plugin library, which LAMMPS
+loads.  See the :doc:`mdi plugin <mdi>` command for how to trigger
+LAMMPS to load a plugin library.  The examples/mdi/README file
+explains how to launch the two codes in either mode.
+
+----------
+
+The *virial* keyword setting of yes or no determines whether
+LAMMPS will request the QM code to also compute and return
+a 6-element symmetric virial tensor for the system.
+
+The *add* keyword setting of *yes* or *no* determines whether the
+energy and forces and virial returned by the QM code will be added to
+the LAMMPS internal energy and forces and virial or not.  If the
+setting is *no* then the default :doc:`fix_modify energy <fix_modify>`
+and :doc:`fix_modify virial <fix_modify>` settings are also set to
+*no* and your input scripts should not set them to yes.  See more
+details on these fix_modify settings below.
+
+Whatever the setting for the *add* keyword, the QM energy, forces, and
+virial will be stored by the fix, so they can be accessed by other
+commands.  See details below.
+
+The *every* keyword determines how often the QM code will be invoked
+during a dynamics run with the current LAMMPS simulation box and
+configuration of atoms.  The QM code will be called once every
+*Nevery* timesteps.
+
+The *connect* keyword determines whether this fix performs a one-time
+connection to the QM code.  The default is *yes*.  The only time a
+*no* is needed is if this command is used multiple times in an input
+script.  E.g. if it used inside a loop which also uses the :doc:`clear
+<clear>` command to destroy the system (including any defined fixes).
+See the examples/mdi/in.series.driver script as an example of this,
+where LAMMPS is using the QM code to compute energy and forces for a
+series of system configurations.  In this use case *connect no*
+is used along with the :doc:`mdi connect and exit <mdi>` command
+to one-time initiate/terminate the connection outside the loop.
+
+The *elements* keyword allows specification of what element each
+LAMMPS atom type corresponds to.  This is specified by the atomic
+number of the element, e.g. 13 for Al.  An atomic number must be
+specified for each of the ntypes LAMMPS atom types.  Ntypes is
+typically specified via the create_box command or in the data file
+read by the read_data command.  If this keyword is not specified, then
+this fix will send the LAMMPS atom type for each atom to the MDI
+engine.  If both the LAMMPS driver and the MDI engine are initialized
+so that atom type values are consistent in both codes, then the
+*elements* keyword is not needed.  Otherwise the keyword can be used
+to insure the two codes are consistent in their definition of atomic
+species.
+
+----------
+
+The following 3 example use cases are illustrated in the examples/mdi
+directory.  See its README file for more details.
+
+(1) To run an ab initio MD (AIMD) dynamics simulation, or an energy
+minimization with QM forces, or a multi-replica NEB calculation, use
+*add yes* and *every 1* (the defaults).  This is so that every time
+LAMMPS needs energy and forces, the QM code will be invoked.
+
+Both LAMMPS and the QM code should define the same system (simulation
+box, atoms and their types) in their respective input scripts.  Note
+that on this scenario, it may not be necessary for LAMMPS to define a
+pair style or use a neighbor list.
+
+LAMMPS will then perform the timestepping or minimization iterations
+for the simulation.  At the point in each timestep or iteration when
+LAMMPS needs the force on each atom, it communicates with the engine
+code.  It sends the current simulation box size and shape (if they
+change dynamically, e.g. during an NPT simulation), and the current
+atom coordinates.  The engine code computes quantum forces on each
+atom and the total energy of the system and returns them to LAMMPS.
+
+Note that if the AIMD simulation is an NPT or NPH model, or the energy
+minimization includes :doc:`fix box relax <fix_box_relax>` to
+equilibrate the box size/shape, then LAMMPS computes a pressure.  This
+means the *virial* keyword should be set to *yes* so that the QM
+contribution to the pressure can be included.
+
+(2) To run dynamics with a LAMMPS interatomic potential, and evaluate
+the QM energy and forces once every 1000 steps, use *add no* and
+*every 1000*.  This could be useful for using an MD run to generate
+randomized configurations which are then passed to the QM code to
+produce training data for a machine learning potential.  A :doc:`dump
+custom <dump>` command could be invoked every 1000 steps to dump the
+atom coordinates and QM forces to a file.  Likewise the QM energy and
+virial could be output with the :doc:`thermo_style custom
+<thermo_style>` command.
+
+(3) To do a QM evaluation of energy and forces for a series of *N*
+independent systems (simulation box and atoms), use *add no* and
+*every 1*.  Write a LAMMPS input script which loops over the *N*
+systems.  See the :doc:`Howto multiple <Howto_multiple>` doc page for
+details on looping and removing old systems.  The series of systems
+could be initialized by reading them from data files with
+:doc:`read_data <read_data>` commands.  Or, for example, by using the
+:doc:`lattice <lattice>` , :doc:`create_atoms <create_atoms>`,
+:doc:`delete_atoms <delete_atoms>`, and/or :doc:`displace_atoms
+random <displace_atoms>` commands to generate a series of different
+systems.  At the end of the loop perform :doc:`run 0 <run>` and
+:doc:`write_dump <write_dump>` commands to invoke the QM code and
+output the QM energy and forces.  As in (2) this be useful to produce
+QM data for training a machine learning potential.
+
+----------
+
+Restart, fix_modify, output, run start/stop, minimize info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+No information about this fix is written to :doc:`binary restart files
+<restart>`.
+
+The :doc:`fix_modify <fix_modify>` *energy* option is supported by
+this fix to add the potential energy computed by the QM code to the
+global potential energy of the system as part of :doc:`thermodynamic
+output <thermo_style>`.  The default setting for this fix is
+:doc:`fix_modify energy yes <fix_modify>`, unless the *add* keyword is
+set to *no*, in which case the default setting is *no*.
+
+The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+this fix to add the contribution computed by the QM code to the global
+pressure of the system as part of :doc:`thermodynamic output
+<thermo_style>`.  The default setting for this fix is :doc:`fix_modify
+virial yes <fix_modify>`, unless the *add* keyword is set to *no*, in
+which case the default setting is *no*.
+
+This fix computes a global scalar which can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar is the energy
+returned by the QM code.  The scalar value calculated by this fix is
+"extensive".
+
+This fix also computes a global vector with of length 6 which contains
+the symmetric virial tensor values returned by the QM code.  It can
+likewise be accessed by various :doc:`output commands <Howto_output>`.
+
+The ordering of values in the symmetric virial tensor is as follows:
+vxx, vyy, vzz, vxy, vxz, vyz.  The values will be in pressure
+:doc:`units <units>`.
+
+This fix also computes a peratom array with 3 columns which contains
+the peratom forces returned by the QM code.  It can likewise be
+accessed 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.
+
+Assuming the *add* keyword is set to *yes* (the default), the forces
+computed by the QM code are used during an energy minimization,
+invoked by the :doc:`minimize <minimize>` command.
+
+.. note::
+
+   If you want the potential energy associated with the QM forces to
+   be included in the total potential energy of the system (the
+   quantity being minimized), you MUST not disable the
+   :doc:`fix_modify <fix_modify>` *energy* option for this fix, which
+   means the *add* keyword should also be set to *yes* (the default).
+
+
+Restrictions
+""""""""""""
+
+This command is part of the MDI package.  It is only enabled if
+LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
+
+The QM code does not currently compute and return per-atom energy or
+per-atom virial contributions.  So they will not show up as part of
+the calculations performed by the :doc:`compute pe/atom
+<compute_pe_atom>` or :doc:`compute stress/atom <compute_stress_atom>`
+commands.
+
+To use LAMMPS as an MDI driver in conjunction with other MDI-enabled
+codes (MD or QM codes), the :doc:`units <units>` command should be
+used to specify *real* or *metal* units.  This will ensure the correct
+unit conversions between LAMMPS and MDI units.  The other code will
+also perform similar unit conversions into its preferred units.
+
+LAMMPS can also be used as an MDI driver in other unit choices it
+supports, e.g. *lj*, but then no unit conversion is performed.
+
+Related commands
+""""""""""""""""
+
+:doc:`mdi plugin <mdi>`, :doc:`mdi engine <mdi>`
+
+Default
+"""""""
+
+The default for the optional keywords are virial = no, add = yes,
+every = 1, connect = yes.
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/fix_reaxff_species.rst b/doc/src/fix_reaxff_species.rst
index a652777ba7..11f0e7b7e7 100644
--- a/doc/src/fix_reaxff_species.rst
+++ b/doc/src/fix_reaxff_species.rst
@@ -20,7 +20,7 @@ Syntax
 * Nfreq = calculate average bond-order every this many timesteps
 * filename = name of output file
 * zero or more keyword/value pairs may be appended
-* keyword = *cutoff* or *element* or *position*
+* keyword = *cutoff* or *element* or *position* or *delete*
 
   .. parsed-literal::
 
@@ -31,6 +31,14 @@ Syntax
        *position* value = posfreq filepos
          posfreq = write position files every this many timestep
          filepos = name of position output file
+       *delete* value = filedel keyword value
+         filedel = name of delete species output file
+         keyword = *specieslist* or *masslimit*
+           *specieslist* value = Nspecies Species1 Species2 ...
+             Nspecies = number of species in list
+           *masslimit* value = massmin massmax
+             massmin = minimum molecular weight of species to delete
+             massmax = maximum molecular weight of species to delete
 
 Examples
 """"""""
@@ -40,6 +48,7 @@ Examples
    fix 1 all reaxff/species 10 10 100 species.out
    fix 1 all reaxff/species 1 2 20 species.out cutoff 1 1 0.40 cutoff 1 2 0.55
    fix 1 all reaxff/species 1 100 100 species.out element Au O H position 1000 AuOH.pos
+   fix 1 all reaxff/species 1 100 100 species.out delete species.del masslimit 0 50
 
 Description
 """""""""""
@@ -59,13 +68,18 @@ the first line.
 .. warning::
 
    In order to compute averaged data, it is required that there are no
-   neighbor list rebuilds between the *Nfreq* steps. For that reason, fix
-   *reaxff/species* may change your neighbor list settings.  There will
-   be a warning message showing the new settings. Having an *Nfreq*
-   setting that is larger than what is required for correct computation
-   of the ReaxFF force field interactions can thus lead to incorrect
-   results.  For typical ReaxFF calculations a value of 100 is already
-   quite large.
+   neighbor list rebuilds for at least Nrepeat\*Nevery steps preceding
+   each *Nfreq* step.  For that reason, fix *reaxff/species* may
+   change your neighbor list settings.  Reneighboring will occur no
+   more frequently than every Nrepeat\*Nevery timesteps, and will
+   occur less frequently if *Nfreq* is not a multiple of
+   Nrepeat\*Nevery.  There will be a warning message showing the new
+   settings.  Having a *Nfreq* setting that is larger than what is
+   required for correct computation of the ReaxFF force field
+   interactions, in combination with certain *Nrepeat* and *Nevery*
+   settings, can thus lead to incorrect results.  For typical ReaxFF
+   calculations, reneighboring only every 100 steps is already quite a
+   low frequency.
 
 If the filename ends with ".gz", the output file is written in gzipped
 format.  A gzipped dump file will be about 3x smaller than the text version,
@@ -104,6 +118,30 @@ character appears in *filepos*, then one file per snapshot is written
 at *posfreq* and the "\*" character is replaced with the timestep
 value.  For example, AuO.pos.\* becomes AuO.pos.0, AuO.pos.1000, etc.
 
+The optional keyword *delete* enables the periodic removal of
+molecules from the system.  Criteria for deletion can be either a list
+of specific chemical formulae or a range of molecular weights.
+Molecules are deleted every *Nfreq* timesteps, and bond connectivity
+is determined using the *Nevery* and *Nrepeat* keywords.  The
+*filedel* argument is the name of the output file that records the
+species that are removed from the system.  The *specieslist* keyword
+permits specific chemical species to be deleted.  The *Nspecies*
+argument specifies how many species are eligible for deletion and is
+followed by a list of chemical formulae, whose strings are compared to
+species identified by this fix.  For example, "specieslist 2 CO CO2"
+deletes molecules that are identified as "CO" and "CO2" in the species
+output file.  When using the *specieslist* keyword, the *filedel* file
+has the following format: the first line lists the chemical formulae
+eligible for deletion, and each additional line contains the timestep
+on which a molecule deletion occurs and the number of each species
+deleted on that timestep.  The *masslimit* keyword permits deletion of
+molecules with molecular weights between *massmin* and *massmax*.
+When using the *masslimit* keyword, each line of the *filedel* file
+contains the timestep on which deletions occurs, followed by how many
+of each species are deleted (with quantities preceding chemical
+formulae).  The *specieslist* and *masslimit* keywords cannot both be
+used in the same *reaxff/species* fix.
+
 ----------
 
 The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
diff --git a/doc/src/improper_amoeba.rst b/doc/src/improper_amoeba.rst
new file mode 100644
index 0000000000..9b8260b853
--- /dev/null
+++ b/doc/src/improper_amoeba.rst
@@ -0,0 +1,77 @@
+.. index:: improper_style amoeba
+
+improper_style harmonic command
+===============================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   improper_style amoeba
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   improper_style amoeba
+   improper_coeff 1 49.6
+
+Description
+"""""""""""
+
+The *amoeba* improper style uses the potential
+
+.. math::
+
+   E = K (\chi)^2
+
+where :math:`\chi` is the improper angle and :math:`K` is a prefactor.
+Note that the usual 1/2 factor is included in :math:`K`.
+
+This formula seems like a simplified version of the formula for the
+:doc:`improper_style harmonic <improper_harmonic>` command with
+:math:`\chi_0` = 0.0.  However the computation of the angle
+:math:`\chi` is done differently to match how the Tinker MD code
+computes its out-of-plane improper for the AMOEBA and HIPPO force
+fields.  See the :doc:`Howto amoeba <Howto_amoeba>` doc page for more
+information about the implementation of AMOEBA and HIPPO in LAMMPS.
+
+If the 4 atoms in an improper quadruplet (listed in the data file read
+by the :doc:`read_data <read_data>` command are ordered I,J,K,L then
+atoms I,K,L are considered to lie in a plane and atom J is
+out-of-place.  The angle :math:`\chi_0` is computed as the Allinger
+angle which is defined as the angle between the plane of I,K,L, and
+the vector from atom I to atom J.
+
+The following coefficient must be defined for each improper type via
+the :doc:`improper_coeff <improper_coeff>` command as in the example
+above, or in the data file or restart files read by the
+:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
+commands:
+
+* :math:`K` (energy)
+
+Note that the angle :math:`\chi` is computed in radians; hence
+:math:`K` is effectively energy per radian\^2.
+
+----------
+
+Restrictions
+""""""""""""
+
+This improper style can only be used if LAMMPS was built with the
+AMOEBA package.  See the :doc:`Build package <Build_package>` doc page
+for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`improper_coeff <improper_coeff>`, `improper_harmonic
+:doc:<improper_harmonic>`
+
+Default
+"""""""
+
+none
diff --git a/doc/src/improper_style.rst b/doc/src/improper_style.rst
index ca7c31a923..3fd7eeb1e8 100644
--- a/doc/src/improper_style.rst
+++ b/doc/src/improper_style.rst
@@ -77,6 +77,7 @@ more of (g,i,k,o,t) to indicate which accelerated styles exist.
 * :doc:`zero <improper_zero>` - topology but no interactions
 * :doc:`hybrid <improper_hybrid>` - define multiple styles of improper interactions
 
+* :doc:`amoeba <improper_amoeba>` - AMOEBA out-of-plane improper
 * :doc:`class2 <improper_class2>` - COMPASS (class 2) improper
 * :doc:`cossq <improper_cossq>` - improper with a cosine squared term
 * :doc:`cvff <improper_cvff>` - CVFF improper
diff --git a/doc/src/kim_commands.rst b/doc/src/kim_commands.rst
index 1be907888c..a002b539bd 100644
--- a/doc/src/kim_commands.rst
+++ b/doc/src/kim_commands.rst
@@ -29,15 +29,16 @@ Examples
 Description
 """""""""""
 
-The *kim command* includes a set of sub-commands that allow LAMMPS users to use
-interatomic models (IM) (potentials and force fields) and their predictions for
-various physical properties archived in the
-`Open Knowledgebase of Interatomic Models (OpenKIM) <https://openkim.org>`_
-repository.
+The *kim command* includes a set of sub-commands that allow LAMMPS
+users to use interatomic models (IM) (potentials and force fields) and
+their predictions for various physical properties archived in the
+`Open Knowledgebase of Interatomic Models (OpenKIM)
+<https://openkim.org>`_ repository.
 
-Using OpenKIM provides LAMMPS users with immediate access to a large number of
-verified IMs and their predictions. OpenKIM IMs have multiple benefits including
-`reliability, reproducibility and convenience <https://openkim.org/doc/overview/kim-features/>`_.
+Using OpenKIM provides LAMMPS users with immediate access to a large
+number of verified IMs and their predictions. OpenKIM IMs have
+multiple benefits including `reliability, reproducibility and
+convenience <https://openkim.org/doc/overview/kim-features/>`_.
 
 .. _IM_types:
 
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
diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst
index 3a6f0234fc..b5ee0098bd 100644
--- a/doc/src/mdi.rst
+++ b/doc/src/mdi.rst
@@ -8,21 +8,26 @@ Syntax
 
 .. parsed-literal::
 
-   mdi mode args
+   mdi option args
 
-* mode = *engine* or *plugin*
+* option = *engine* or *plugin* or *connect* or *exit*
 
   .. parsed-literal::
 
-     *engine* args = none
-     *plugin* args = name keyword value keyword value
+     *engine* args = zero or more keyword arg pairs
+       keywords = *elements*
+         *elements* args = N_1 N_2 ... N_ntypes
+           N_1,N_2,...N_ntypes = atomic number for each of ntypes LAMMPS atom types
+     *plugin* args = name keyword value keyword value ...
        name = name of plugin library, e.g. lammps means a liblammps.so library will be loaded
+       keyword/value pairs in any order, some are required, some are optional
        keywords = *mdi* or *infile* or *extra* or *command*
-         *mdi* value = args passed to MDI for driver to operate with plugins
-         *infile* value = filename the engine will read at start-up
+         *mdi* value = args passed to MDI for driver to operate with plugins (required)
+         *infile* value = filename the engine will read at start-up (optional)
          *extra* value = aditional command-line args to pass to engine library when loaded
-         *command* value = a LAMMPS input script command to execute
-
+         *command* value = a LAMMPS input script command to execute (required)
+     *connect* args = none
+     *exit* args = none
 
 Examples
 """"""""
@@ -30,26 +35,19 @@ Examples
 .. code-block:: LAMMPS
 
    mdi engine
+   mdi engine elements 13 29
    mdi plugin lammps mdi "-role ENGINE -name lammps -method LINK" &
               infile in.aimd.engine extra "-log log.aimd.engine.plugin" &
               command "run 5"
+   mdi connect
+   mdi exit
 
 Description
 """""""""""
 
-This command implements two high-level operations within LAMMPS to use
-the `MDI Library
-<https://molssi-mdi.github.io/MDI_Library/html/index.html>` for
-coupling to other codes in a client/server protocol.
-
-The *engine* mode enables LAMMPS to act as an MDI engine (server),
-responding to requests from an MDI driver (client) code.
-
-The *plugin* mode enables LAMMPS to act as an MDI driver (client), and
-load the MDI engine (server) code as a library plugin.  In this case
-the MDI engine is a library plugin.  It can also be a stand-alone
-code, launched separately from LAMMPS, in which case the mdi plugin
-command is not used.
+This command implements operations within LAMMPS to use the `MDI
+Library <https://molssi-mdi.github.io/MDI_Library/html/index.html>`
+for coupling to other codes in a client/server protocol.
 
 See the Howto MDI doc page for a discussion of all the different ways
 2 or more codes can interact via MDI.
@@ -61,6 +59,22 @@ stand-alone code or as a plugin.  The README file in that directory
 shows how to launch and couple codes for all the 4 usage modes, and so
 they communicate via the MDI library using either MPI or sockets.
 
+The scripts in that directory illustrate the use of all the options
+for this command.
+
+The *engine* option enables LAMMPS to act as an MDI engine (server),
+responding to requests from an MDI driver (client) code.
+
+The *plugin* option enables LAMMPS to act as an MDI driver (client),
+and load the MDI engine (server) code as a library plugin.  In this
+case the MDI engine is a library plugin.  An MDI engine can also be a
+stand-alone code, launched separately from LAMMPS, in which case the
+mdi plugin command is not used.
+
+The *connect* and *exit* options are only used when LAMMPS is acting
+as an MDI driver.  As explained below, these options are normally not
+needed, except for a specific kind of use case.
+
 ----------
 
 The *mdi engine* command is used to make LAMMPS operate as an MDI
@@ -100,6 +114,8 @@ commands, which are described further below.
      - Send/request charge on each atom (N values)
    * - >COORDS or <COORDS
      - Send/request coordinates of each atom (3N values)
+   * - >ELEMENTS
+     - Send elements (atomic numbers) for each atom (N values)
    * - <ENERGY
      - Request total energy (potential + kinetic) of the system (1 value)
    * - >FORCES or <FORCES
@@ -121,11 +137,11 @@ commands, which are described further below.
    * - <PE
      - Request potential energy of the system (1 value)
    * - <STRESS
-     - Request stress tensor (virial) of the system (6 values)
+     - Request symmetric stress tensor (virial) of the system (9 values)
    * - >TOLERANCE
      - Send 4 tolerance parameters for next MD minimization via OPTG command
    * - >TYPES or <TYPES
-     - Send/request the numeric type of each atom (N values)
+     - Send/request the LAMMPS atom type for each atom (N values)
    * - >VELOCITIES or <VELOCITIES
      - Send/request the velocity of each atom (3N values)
    * - @INIT_MD or @INIT_OPTG
@@ -145,9 +161,25 @@ commands, which are described further below.
    builds.  If the change in atom positions is large (since the
    previous >COORDS command), then LAMMPS will do a more expensive
    operation to migrate atoms to new processors as needed and
-   re-neighbor.  If the >NATOMS or >TYPES commands have been sent
-   (since the previous >COORDS command), then LAMMPS assumes the
-   system is new and re-initializes an entirely new simulation.
+   re-neighbor.  If the >NATOMS or >TYPES or >ELEMENTS commands have
+   been sent (since the previous >COORDS command), then LAMMPS assumes
+   the system is new and re-initializes an entirely new simulation.
+
+.. note::
+
+   The >TYPES or >ELEMENTS commands are how the MDI driver tells the
+   LAMMPS engine which LAMMPS atom type to assign to each atom.  If
+   both the MDI driver and the LAMMPS engine are initialized so that
+   atom type values are consistent in both codes, then the >TYPES
+   command can be used.  If not, the optional *elements* keyword can
+   be used to specify what element each LAMMPS atom type corresponds
+   to.  This is specified by the atomic number of the element, e.g. 13
+   for Al.  An atomic number must be specified for each of the ntypes
+   LAMMPS atom types.  Ntypes is typically specified via the
+   create_box command or in the data file read by the read_data
+   command.  In this has been done, the MDI driver can send an
+   >ELEMENTS command to the LAMMPS driver with the atomic number of
+   each atom.
 
 The MD and OPTG commands perform an entire MD simulation or energy
 minimization (to convergence) with no communication from the driver
@@ -270,7 +302,7 @@ The *command* keyword is required.  It specifies a LAMMPS input script
 command (as a single argument in quotes if it is multiple words).
 Once the plugin library is launched, LAMMPS will execute this command.
 Other previously-defined commands in the input script, such as the
-:doc:`fix mdi/aimd <fix_mdi_aimd>` command, should perform MDI
+:doc:`fix mdi/qm <fix_mdi_qm>` command, should perform MDI
 communication with the engine, while the specified *command* executes.
 Note that if *command* is an :doc:`include <include>` command, then it
 could specify a filename with multiple LAMMPS commands.
@@ -284,6 +316,31 @@ could specify a filename with multiple LAMMPS commands.
    "mdi plugin" command could then load the same library plugin or
    a different one if desired.
 
+----------
+
+The *mdi connect* and *mdi exit* commands are only used when LAMMPS is
+operating as an MDI driver.  And when other LAMMPS command(s) which
+send MDI commands and associated data to/from the MDI engine are not
+able to initiate and terminate the connection to the engine code.
+
+The only current MDI driver command in LAMMPS is the :doc:`fix mdi/qm
+<fix_mdi_qm>` command.  If it is only used once in an input script
+then it can initiate and terminate the connection.  But if it is being
+issued multiple times, e.g. in a loop that issues a :doc:`clear
+<clear>` command, then it cannot initiate or terminate the connection
+multiple times.  Instead, the *mdi connect* and *mdi exit* commands
+should be used outside the loop to initiate or terminate the connection.
+
+See the examples/mdi/in.series.driver script for an example of how
+this is done.  The LOOP in that script is reading a series of data
+file configurations and passing them to an MDI engine (e.g. quantum
+code) for energy and force evaluation.  A *clear* command inside the
+loop wipes out the current system so a new one can be defined.  This
+operation also destroys all fixes.  So the :doc:`fix mdi/qm
+<fix_mdi_qm>` command is issued once per loop iteration.  Note that it
+includes a "connect no" option which disables the initiate/terminate
+logic within that fix.
+
 
 Restrictions
 """"""""""""
@@ -304,7 +361,7 @@ supports, e.g. *lj*, but then no unit conversion is performed.
 Related commands
 """"""""""""""""
 
-:doc:`fix mdi/aimd <fix_mdi_aimd>`
+:doc:`fix mdi/qm <fix_mdi_qm>`
 
 Default
 """""""
diff --git a/doc/src/neighbor.rst b/doc/src/neighbor.rst
index 0cfedfc090..663170ef47 100644
--- a/doc/src/neighbor.rst
+++ b/doc/src/neighbor.rst
@@ -49,29 +49,27 @@ sometimes be faster.  Either style should give the same answers.
 
 The *multi* style is a modified binning algorithm that is useful for
 systems with a wide range of cutoff distances, e.g. due to different
-size particles. For granular pair styles, cutoffs are set to the
-sum of the maximum atomic radii for each atom type.
-For the *bin* style, the bin size is set to 1/2 of
-the largest cutoff distance between any pair of atom types and a
-single set of bins is defined to search over for all atom types.  This
-can be inefficient if one pair of types has a very long cutoff, but
-other type pairs have a much shorter cutoff. The *multi* style uses
-different sized bins for collections of different sized particles, where
-"size" may mean the physical size of the particle or its cutoff
-distance for interacting with other particles. Different
+size particles. For granular pair styles, cutoffs are set to the sum of
+the maximum atomic radii for each atom type.  For the *bin* style, the
+bin size is set to 1/2 of the largest cutoff distance between any pair
+of atom types and a single set of bins is defined to search over for all
+atom types.  This can be inefficient if one pair of types has a very
+long cutoff, but other type pairs have a much shorter cutoff. The
+*multi* style uses different sized bins for collections of different
+sized particles, where "size" may mean the physical size of the particle
+or its cutoff distance for interacting with other particles. Different
 sets of bins are then used to construct the neighbor lists as as further
 described by Shire, Hanley, and Stratford :ref:`(Shire) <bytype-Shire>`.
-This imposes some extra setup overhead, but the searches themselves
-may be much faster. By default, each atom type defines a separate
-collection of particles. For systems where two or more atom types
-have the same size (either physical size or cutoff distance), the
-definition of collections can be customized, which can result in less
-overhead and faster performance. See the :doc:`neigh_modify <neigh_modify>`
-command for how to define custom collections. Whether the collection
-definition is customized or not, also see the
-:doc:`comm_modify mode multi <comm_modify>` command for communication
-options that further improve performance in a manner consistent with
-neighbor style multi.
+This imposes some extra setup overhead, but the searches themselves may
+be much faster. By default, each atom type defines a separate collection
+of particles. For systems where two or more atom types have the same
+size (either physical size or cutoff distance), the definition of
+collections can be customized, which can result in less overhead and
+faster performance. See the :doc:`neigh_modify <neigh_modify>` command
+for how to define custom collections. Whether the collection definition
+is customized or not, also see the :doc:`comm_modify mode multi
+<comm_modify>` command for communication options that further improve
+performance in a manner consistent with neighbor style multi.
 
 An alternate style, *multi/old*, sets the bin size to 1/2 of the shortest
 cutoff distance and multiple sets of bins are defined to search over for
@@ -80,6 +78,16 @@ algorithm in LAMMPS but was found to be significantly slower than the new
 approach. For now we are keeping the old option in case there are use cases
 where multi/old outperforms the new multi style.
 
+.. note::
+
+   If there are multiple sub-styles in a :doc:`hybrid/overlay pair style
+   <pair_hybrid>` that cover the same atom types, but have significantly
+   different cutoffs, the *multi* style does not apply.  Instead, the
+   :doc:`pair_modify neigh/trim <pair_modify>` setting applies (which is
+   *yes* by default).  Please check the neighbor list summary printed at
+   the beginning of a calculation to verify that the desired set of
+   neighbor list builds is performed.
+
 
 The :doc:`neigh_modify <neigh_modify>` command has additional options
 that control how often neighbor lists are built and which pairs are
diff --git a/doc/src/package.rst b/doc/src/package.rst
index 04c418176b..84dab41ab3 100644
--- a/doc/src/package.rst
+++ b/doc/src/package.rst
@@ -71,7 +71,7 @@ Syntax
            *no_affinity* values = none
        *kokkos* args = keyword value ...
          zero or more keyword/value pairs may be appended
-         keywords = *neigh* or *neigh/qeq* or *neigh/thread* or *neigh/transpose* or *newton* or *binsize* or *comm* or *comm/exchange* or *comm/forward* *comm/pair/forward* *comm/fix/forward* or *comm/reverse* or *gpu/aware* or *pair/only*
+         keywords = *neigh* or *neigh/qeq* or *neigh/thread* or *neigh/transpose* or *newton* or *binsize* or *comm* or *comm/exchange* or *comm/forward* or *comm/pair/forward* or *comm/fix/forward* or *comm/reverse* or *comm/pair/reverse* or *gpu/aware* or *pair/only*
            *neigh* value = *full* or *half*
              full = full neighbor list
              half = half neighbor list built in thread-safe manner
@@ -99,6 +99,9 @@ Syntax
              *no* = perform communication pack/unpack in non-KOKKOS mode
              *host* = perform pack/unpack on host (e.g. with OpenMP threading)
              *device* = perform pack/unpack on device (e.g. on GPU)
+           *comm/pair/reverse* value = *no* or *device*
+             *no* = perform communication pack/unpack in non-KOKKOS mode
+             *device* = perform pack/unpack on device (e.g. on GPU)
            *gpu/aware* = *off* or *on*
              *off* = do not use GPU-aware MPI
              *on* = use GPU-aware MPI (default)
@@ -500,7 +503,7 @@ rule of thumb may give too large a binsize and the default should be
 overridden with a smaller value.
 
 The *comm* and *comm/exchange* and *comm/forward* and *comm/pair/forward*
-and *comm/fix/forward* and comm/reverse*
+and *comm/fix/forward* and *comm/reverse* and *comm/pair/reverse*
 keywords determine whether the host or device performs the packing and
 unpacking of data when communicating per-atom data between processors.
 "Exchange" communication happens only on timesteps that neighbor lists
@@ -521,9 +524,16 @@ packing/unpacking data for the communication. A value of *host* means to
 use the host, typically a multi-core CPU, and perform the
 packing/unpacking in parallel with threads. A value of *device* means to
 use the device, typically a GPU, to perform the packing/unpacking
-operation. If a value of *host* is used for the *comm/pair/forward* or
-*comm/fix/forward* keyword, it will be automatically be changed to *no*
-since these keywords don't support *host* mode.
+operation.
+
+For the *comm/pair/forward* or *comm/fix/forward* or *comm/pair/reverse*
+keywords, if a value of *host* is used it will be automatically
+be changed to *no* since these keywords don't support *host* mode. The
+value of *no* will also always be used when running on the CPU, i.e. setting
+the value to *device* will have no effect if the pair/fix style is
+running on the CPU. For the *comm/fix/forward* or *comm/pair/reverse*
+keywords, not all styles support *device* mode and in that case will run
+in *no* mode instead.
 
 The optimal choice for these keywords depends on the input script and
 the hardware used. The *no* value is useful for verifying that the
diff --git a/doc/src/pair_amoeba.rst b/doc/src/pair_amoeba.rst
new file mode 100644
index 0000000000..a58eb2fabc
--- /dev/null
+++ b/doc/src/pair_amoeba.rst
@@ -0,0 +1,253 @@
+.. index:: pair_style amoeba
+.. index:: pair_style hippo
+
+pair_style amoeba command
+=========================
+
+pair_style hippo command
+========================
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   pair_style style
+
+* style = *amoeba* or *hippo*
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   pair_style amoeba
+   pair_coeff * * protein.prm.amoeba protein.key.amoeba
+
+.. code-block:: LAMMPS
+
+   pair_style hippo
+   pair_coeff * * water.prm.hippo water.key.hippo
+
+
+Additional info
+"""""""""""""""
+
+* :doc:`Howto amoeba <Howto_amoeba>`
+* examples/amoeba
+* tools/amoeba
+* potentials/\*.amoeba
+* potentials/\*.hippo
+
+Description
+"""""""""""
+
+The *amoeba* style computes the AMOEBA polarizable field formulated
+by Jay Ponder's group at the U Washington at St Louis :ref:`(Ren)
+<amoeba-Ren>`, :ref:`(Shi) <amoeba-Shi>`.  The *hippo* style computes
+the HIPPO polarizable force field, an extension to AMOEBA, formulated
+by Josh Rackers and collaborators in the Ponder group :ref:`(Rackers)
+<amoeba-Rackers>`.
+
+These force fields can be used when polarization effects are desired
+in simulations of water, organic molecules, and biomolecules including
+proteins, provided that parameterizations (Tinker PRM force field
+files) are available for the systems you are interested in.  Files in
+the LAMMPS potentials directory with a "amoeba" or "hippo" suffix can
+be used.  The Tinker distribution and website have additional force
+field files as well.
+
+As discussed on the :doc:`Howto amoeba <Howto_amoeba>` doc page, the
+intermolecular (non-bonded) portion of the AMOEBA force field contains
+these terms:
+
+.. math::
+
+   U_{amoeba} = U_{multipole} + U_{polar} + U_{hal}
+
+while the HIPPO force field contains these terms:
+
+.. math::
+
+   U_{hippo} = U_{multipole} + U_{polar} + U_{qxfer} + U_{repulsion} + U_{dispersion}
+
+Conceptually, these terms compute the following interactions:
+
+* :math:`U_{hal}` = buffered 14-7 van der Waals with offsets applied to hydrogen atoms
+* :math:`U_{repulsion}` = Pauli repulsion due to rearrangement of electron density
+* :math:`U_{dispersion}` = dispersion between correlated, instantaneous induced dipole moments
+* :math:`U_{multipole}` = electrostatics between permanent point charges, dipoles, and quadrupoles
+* :math:`U_{polar}` = electronic polarization between induced point dipoles
+* :math:`U_{qxfer}` = charge transfer effects
+
+Note that the AMOEBA versus HIPPO force fields typically compute the
+same term differently using their own formulas.  The references on
+this doc page give full details for both force fields.
+
+The formulas for the AMOEBA energy terms are:
+
+.. math::
+
+   U_{hal} = \epsilon_{ij} \left( \frac{1.07}{\rho_{ij} + 0.07} \right)^7 \left( \frac{1.12}{\rho_{ij}^7 + 0.12} - 2 \right)
+   U_{multipole} = \vec{M_i}\bold{T_{ij}}\vec{M_j}
+      \vec{M} = \left( q, \vec{\mu_{perm}}, \bold{\Theta} \right)
+   U_{polar} = \frac{1}{2}\vec{\mu_i}^{ind} \vec{E_i}^{perm}
+
+The formulas for the HIPPO energy terms are:
+
+.. math::
+
+   U_{multipole} = Z_i \frac{1}{r_{ij}} Z_j + Z_i T_{ij}^{damp} \vec{M_j} + Z_j T_{ji}^{damp} \vec{M_i} + \vec{M_i} T_{ij}^{damp} \vec{M_j}
+      \vec{M} = \left( Q, \vec{\mu_{perm}}, \bold{\Theta} \right)
+   U_{polar} = \frac{1}{2}\vec{\mu_i}^{ind} \vec{E_i}^{perm}
+   U_{qxfer} = \epsilon_i e^{-\eta_j r_{ij}} + \epsilon_j e^{-\eta_i r_{ij}}
+   U_{repulsion} = \frac{K_i K_j}{r_{ij}} S^2
+      S^2 = \left( \int{\phi_i \phi_j} dv \right)^2 = \vec{M_i}\bold{T_{ij}^{repulsion}}\vec{M_j}
+   U_{dispersion} = -\frac{C_6^iC_6^j}{r_{ij}^6} \left( f_{damp}^{dispersion} \right)_{ij}^2
+
+.. note::
+
+  The AMOEBA and HIPPO force fields compute long-range charge, dipole,
+  and quadrupole interactions as well as long-range dispersion
+  effects.  However, unlike other models with long-range interactions
+  in LAMMPS, this does not require use of a KSpace style via the
+  :doc:`kspace_style <kspace_style>` command.  That is because for
+  AMOEBA and HIPPO the long-range computations are intertwined with
+  the pairwise computations.  So these pair style include both short-
+  and long-range computations.  This means the energy and virial
+  computed by the pair style as well as the "Pair" timing reported by
+  LAMMPS will include the long-range calculations.
+
+The implementation of the AMOEBA and HIPPO force fields in LAMMPS was
+done using F90 code provided by the Ponder group from their `Tinker MD
+code <https://dasher.wustl.edu/tinker/>`_.
+
+The current implementation (July 2022) of AMOEBA in LAMMPS matches the
+version discussed in :ref:`(Ponder) <amoeba-Ponder>`, :ref:`(Ren)
+<amoeba-Ren>`, and :ref:`(Shi) <amoeba-Shi>`.  Likewise the current
+implementation of HIPPO in LAMMPS matches the version discussed in
+:ref:`(Rackers) <amoeba-Rackers>`.
+
+----------
+
+Only a single pair_coeff command is used with either the *amoeba* and
+*hippo* styles which specifies two Tinker files, a PRM and KEY file.
+
+.. code-block:: LAMMPS
+
+   pair_coeff * * ../potentials/protein.prm.amoeba ../potentials/protein.key.amoeba
+   pair_coeff * * ../potentials/water.prm.hippo ../potentials/water.key.hippo
+
+Examples of the PRM files are in the potentials directory with an
+\*.amoeba or \*.hippo suffix.  The examples/amoeba directory has
+examples of both PRM and KEY files.
+
+A Tinker PRM file is composed of sections, each of which has multiple
+lines.  A Tinker KEY file is composed of lines, each of which has a
+keyword followed by zero or more parameters.
+
+The list of PRM sections and KEY keywords which LAMMPS recognizes are
+listed on the :doc:`Howto amoeba <Howto_amoeba>` doc page.  If not
+recognized, the section or keyword is skipped.
+
+Note that if the KEY file is specified as NULL, then no file is
+required; default values for various AMOEBA/HIPPO settings are used.
+The :doc:`Howto amoeba <Howto_amoeba>` doc page also gives the default
+settings.
+
+----------
+
+Mixing, shift, table, tail correction, restart, rRESPA info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+These pair styles do not support the :doc:`pair_modify <pair_modify>`
+mix, shift, table, and tail options.
+
+These pair styles do not write their information to :doc:`binary
+restart files <restart>`, since it is stored in potential files.
+Thus, you need to re-specify the pair_style and pair_coeff commands in
+an input script that reads a restart file.
+
+These pair styles can only be used via the *pair* keyword of the
+:doc:`run_style respa <run_style>` command.  They do not support the
+*inner*\ , *middle*\ , *outer* keywords.
+
+----------
+
+Restrictions
+""""""""""""
+
+These pair styles are part of the AMOEBA package.  They are only
+enabled if LAMMPS was built with that package.  See the :doc:`Build
+package <Build_package>` doc page for more info.
+
+The AMOEBA and HIPPO potential (PRM) and KEY files provided with
+LAMMPS in the potentials and examples/amoeba directories are Tinker
+files parameterized for Tinker units.  Their numeric parameters are
+converted by LAMMPS to its real units :doc:`units <units>`.  Thus you
+can only use these pair styles with real units.
+
+These potentials do not yet calculate per-atom energy or virial
+contributions.
+
+As explained on the :doc:`AMOEBA and HIPPO howto <Howto_amoeba>` page,
+use of these pair styles to run a simulation with the AMOEBA or HIPPO
+force fields requires several things.
+
+The first is a data file generated by the tools/tinker/tinker2lmp.py
+conversion script which uses Tinker file force field file input to
+create a data file compatible with LAMMPS.
+
+The second is use of these commands:
+
+* :doc:`atom_style amoeba <atom_style>`
+* :doc:`fix property/atom <fix_property_atom>`
+* :doc:`special_bonds one/five <special_bonds>`
+
+And third, depending on the model being simulated, these
+commands for intramolecular interactions may also be required:
+
+* :doc:`bond_style class2 <bond_class2>`
+* :doc:`angle_style amoeba <angle_amoeba>`
+* :doc:`dihedral_style fourier <dihedral_fourier>`
+* :doc:`improper_style amoeba <improper_amoeba>`
+* :doc:`fix amoeba/pitorsion <fix_amoeba_pitorsion>`
+* :doc:`fix amoeba/bitorsion <fix_amoeba_bitorsion>`
+
+----------
+
+Related commands
+""""""""""""""""
+
+:doc:`atom_style amoeba <atom_style>`,
+:doc:`bond_style class2 <bond_class2>`,
+:doc:`angle_style amoeba <angle_amoeba>`,
+:doc:`dihedral_style fourier <dihedral_fourier>`,
+:doc:`improper_style amoeba <improper_amoeba>`,
+:doc:`fix amoeba/pitorsion <fix_amoeba_pitorsion>`,
+:doc:`fix amoeba/bitorsion <fix_amoeba_bitorsion>`,
+:doc:`special_bonds one/five <special_bonds>`,
+:doc:`fix property/atom <fix_property_atom>`
+
+Default
+"""""""
+
+none
+
+----------
+
+.. _amoeba-Ponder:
+
+**(Ponder)** Ponder, Wu, Ren, Pande, Chodera, Schnieders, Haque, Mobley, Lambrecht, DiStasio Jr, M. Head-Gordon, Clark, Johnson, T. Head-Gordon, J Phys Chem B, 114, 2549-2564 (2010).
+
+.. _amoeba-Rackers:
+
+**(Rackers)** Rackers, Silva, Wang, Ponder, J Chem Theory Comput, 17, 7056-7084 (2021).
+
+.. _amoeba-Ren:
+
+**(Ren)** Ren and Ponder, J Phys Chem B, 107, 5933 (2003).
+
+.. _amoeba-Shi:
+
+**(Shi)** Shi, Xia, Zhang, Best, Wu, Ponder, Ren, J Chem Theory Comp, 9, 4046, 2013.
+
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
 
 ----------
diff --git a/doc/src/pair_meam.rst b/doc/src/pair_meam.rst
index afa89e10ca..eac8449b21 100644
--- a/doc/src/pair_meam.rst
+++ b/doc/src/pair_meam.rst
@@ -1,8 +1,11 @@
 .. index:: pair_style meam
+.. index:: pair_style meam/kk
 
 pair_style meam command
 =========================
 
+Accelerator Variants: *meam/kk*
+
 Syntax
 """"""
 
@@ -347,6 +350,12 @@ Most published MEAM parameter sets use the default values *attrac* = *repulse* =
 Setting *repuls* = *attrac* = *delta* corresponds to the form used in several
 recent published MEAM parameter sets, such as :ref:`(Valone) <Valone>`
 
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
 .. note::
 
    The default form of the *erose* expression in LAMMPS was corrected
diff --git a/doc/src/pair_modify.rst b/doc/src/pair_modify.rst
index 4941693fbd..6d4171fbc9 100644
--- a/doc/src/pair_modify.rst
+++ b/doc/src/pair_modify.rst
@@ -13,7 +13,7 @@ Syntax
 * one or more keyword/value pairs may be listed
 * keyword = *pair* or *shift* or *mix* or *table* or *table/disp* or *tabinner*
   or *tabinner/disp* or *tail* or *compute* or *nofdotr* or *special* or
-  *compute/tally*
+  *compute/tally* or *neigh/trim*
 
   .. parsed-literal::
 
@@ -37,6 +37,7 @@ Syntax
           which = *lj/coul* or *lj* or *coul*
           w1,w2,w3 = 1-2, 1-3, 1-4 weights from 0.0 to 1.0 inclusive
        *compute/tally* value = *yes* or *no*
+       *neigh/trim* value = *yes* or *no*
 
 Examples
 """"""""
@@ -283,6 +284,31 @@ the *pair* keyword.  Use *no* to disable, or *yes* to enable.
    The "pair_modify pair compute/tally" command must be issued
    **before** the corresponding compute style is defined.
 
+The *neigh/trim* keyword controls whether an explicit cutoff is set for
+each neighbor list request issued by individual pair sub-styles when
+using :doc:`pair hybrid/overlay <pair_hybrid>`.  When this keyword is
+set to *no*, then the cutoff of each pair sub-style neighbor list will
+be set equal to the largest cutoff, even if a shorter cutoff is
+specified for a particular sub-style.  If possible the neighbor list
+will be copied directly from another list.  When this keyword is set to
+*yes* then the cutoff of the neighbor list will be explicitly set to the
+value requested by the pair sub-style, and if possible the list will be
+created by trimming neighbors from another list with a longer cutoff,
+otherwise a new neighbor list will be created with the specified cutoff.
+The *yes* option can be faster when there are multiple pair styles with
+different cutoffs since the number of pair-wise distance checks between
+neighbors is reduced (but the time required to build the neighbor lists
+is increased). The *no* option could be faster when two or more neighbor
+lists have similar (but not exactly the same) cutoffs.
+
+.. note::
+
+   The "pair_modify neigh/trim" command *only* applies when there are
+   multiple pair sub-styles for the same atoms with different cutoffs,
+   i.e. when using pair style hybrid/overlay.  If you have different
+   cutoffs for different pairs for atoms type, the :doc:`neighbor style
+   multi <neighbor>` should be used to create optimized neighbor lists.
+
 ----------
 
 Restrictions
@@ -298,13 +324,13 @@ Related commands
 
 :doc:`pair_style <pair_style>`, :doc:`pair_style hybrid <pair_hybrid>`,
 :doc:`pair_coeff <pair_coeff>`, :doc:`thermo_style <thermo_style>`,
-:doc:`compute \*/tally <compute_tally>`
+:doc:`compute \*/tally <compute_tally>`, :doc:`neighbor multi <neighbor>`
 
 Default
 """""""
 
 The option defaults are mix = geometric, shift = no, table = 12,
-tabinner = sqrt(2.0), tail = no, and compute = yes.
+tabinner = sqrt(2.0), tail = no, compute = yes, and neigh/trim yes.
 
 Note that some pair styles perform mixing, but only a certain style of
 mixing.  See the doc pages for individual pair styles for details.
diff --git a/doc/src/pair_smatb.rst b/doc/src/pair_smatb.rst
index 73f3781f90..864bea1478 100644
--- a/doc/src/pair_smatb.rst
+++ b/doc/src/pair_smatb.rst
@@ -14,13 +14,9 @@ Syntax
 
    pair_style style args
 
-* style = *smatb*
+* style = *smatb* or *smatb/single*
 * args = none
 
-.. parsed-literal::
-
-     *smatb*
-
 Examples
 """"""""
 
@@ -29,13 +25,18 @@ Examples
    pair_style smatb
    pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
 
+   pair_style smatb/single
+   pair_coeff 1 1 2.88 10.35 4.178 0.210 1.818 4.07293506 4.9883063257983666
+
 
 Description
 """""""""""
 
-The *smatb* styles compute the Second Moment Approximation to the Tight Binding
-:ref:`(Cyrot) <Cyrot>`, :ref:`(Gupta) <Gupta>`, :ref:`(Rosato) <Rosato>`,
-given by
+.. versionadded:: 4May2022
+
+The *smatb* and *smatb/single* styles compute the Second Moment
+Approximation to the Tight Binding :ref:`(Cyrot) <Cyrot>`,
+:ref:`(Gupta) <Gupta>`, :ref:`(Rosato) <Rosato>`, given by
 
 .. math::
       E_{i}  = \sum_{j,R_{ij}\leq R_{c}} \alpha(R_{ij}) - \sqrt{\sum_{j,R_{ij}\leq R_{c}}\Xi^2(R_{ij})}
@@ -66,6 +67,8 @@ exponential terms and their first and second derivatives are smoothly
 reduced to zero, from the inner cutoff :math:`R_{sc}` to the outer
 cutoff :math:`R_{c}`.
 
+The *smatb/single* style is an optimization when using only a single atom type.
+
 Coefficients
 """"""""""""
 
@@ -100,10 +103,10 @@ For atom type pairs I,J and I != J the coefficients are not automatically mixed.
 Restrictions
 """"""""""""
 
-This pair style is part of the SMTBQ package and is only enabled
+These pair styles are part of the SMTBQ package and are only enabled
 if LAMMPS is built with that package.  See the :doc:`Build package <Build_package>` page for more info.
 
-These pair potentials require the :doc:`newton <newton>` setting to be "on" for pair interactions.
+These pair styles require the :doc:`newton <newton>` setting to be "on" for pair interactions.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/pair_sdk.rst b/doc/src/pair_spica.rst
similarity index 57%
rename from doc/src/pair_sdk.rst
rename to doc/src/pair_spica.rst
index f389079e15..74a069d8a2 100644
--- a/doc/src/pair_sdk.rst
+++ b/doc/src/pair_spica.rst
@@ -1,27 +1,27 @@
-.. index:: pair_style lj/sdk
-.. index:: pair_style lj/sdk/gpu
-.. index:: pair_style lj/sdk/kk
-.. index:: pair_style lj/sdk/omp
-.. index:: pair_style lj/sdk/coul/long
-.. index:: pair_style lj/sdk/coul/long/gpu
-.. index:: pair_style lj/sdk/coul/long/omp
-.. index:: pair_style lj/sdk/coul/msm
-.. index:: pair_style lj/sdk/coul/msm/omp
+.. index:: pair_style lj/spica
+.. index:: pair_style lj/spica/gpu
+.. index:: pair_style lj/spica/kk
+.. index:: pair_style lj/spica/omp
+.. index:: pair_style lj/spica/coul/long
+.. index:: pair_style lj/spica/coul/long/gpu
+.. index:: pair_style lj/spica/coul/long/omp
+.. index:: pair_style lj/spica/coul/msm
+.. index:: pair_style lj/spica/coul/msm/omp
 
-pair_style lj/sdk command
-=========================
+pair_style lj/spica command
+===========================
 
-Accelerator Variants: *lj/sdk/gpu*, *lj/sdk/kk*, *lj/sdk/omp*
+Accelerator Variants: *lj/spica/gpu*, *lj/spica/kk*, *lj/spica/omp*
 
-pair_style lj/sdk/coul/long command
-===================================
+pair_style lj/spica/coul/long command
+=====================================
 
-Accelerator Variants: *lj/sdk/coul/long/gpu*, *lj/sdk/coul/long/omp*
+Accelerator Variants: *lj/spica/coul/long/gpu*, *lj/spica/coul/long/omp*
 
-pair_style lj/sdk/coul/msm command
-==================================
+pair_style lj/spica/coul/msm command
+====================================
 
-Accelerator Variants: *lj/sdk/coul/msm/omp*
+Accelerator Variants: *lj/spica/coul/msm/omp*
 
 Syntax
 """"""
@@ -30,14 +30,14 @@ Syntax
 
    pair_style style args
 
-* style = *lj/sdk* or *lj/sdk/coul/long*
+* style = *lj/spica* or *lj/spica/coul/long*
 * args = list of arguments for a particular style
 
 .. parsed-literal::
 
-     *lj/sdk* args = cutoff
+     *lj/spica* args = cutoff
        cutoff = global cutoff for Lennard Jones interactions (distance units)
-     *lj/sdk/coul/long* args = cutoff (cutoff2)
+     *lj/spica/coul/long* args = cutoff (cutoff2)
        cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
        cutoff2 = global cutoff for Coulombic (optional) (distance units)
 
@@ -46,21 +46,21 @@ Examples
 
 .. code-block:: LAMMPS
 
-   pair_style lj/sdk 2.5
+   pair_style lj/spica 2.5
    pair_coeff 1 1 lj12_6 1 1.1 2.8
 
-   pair_style lj/sdk/coul/long 10.0
-   pair_style lj/sdk/coul/long 10.0 12.0
+   pair_style lj/spica/coul/long 10.0
+   pair_style lj/spica/coul/long 10.0 12.0
    pair_coeff 1 1 lj9_6 100.0 3.5 12.0
 
-   pair_style lj/sdk/coul/msm 10.0
-   pair_style lj/sdk/coul/msm 10.0 12.0
+   pair_style lj/spica/coul/msm 10.0
+   pair_style lj/spica/coul/msm 10.0 12.0
    pair_coeff 1 1 lj9_6 100.0 3.5 12.0
 
 Description
 """""""""""
 
-The *lj/sdk* styles compute a 9/6, 12/4, or 12/6 Lennard-Jones potential,
+The *lj/spica* styles compute a 9/6, 12/4, 12/5, or 12/6 Lennard-Jones potential,
 given by
 
 .. math::
@@ -71,14 +71,20 @@ given by
    E = & \frac{3\sqrt{3}}{2} \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} -
                          \left(\frac{\sigma}{r}\right)^4 \right]
                          \qquad r < r_c \\
+   E = & \frac{12}{7}\left(\frac{12}{5}\right)^{\left(\frac{5}{7}\right)} \epsilon
+                         \left[ \left(\frac{\sigma}{r}\right)^{12} -
+                         \left(\frac{\sigma}{r}\right)^5 \right]
+                         \qquad r < r_c \\
    E = &  4 \epsilon  \left[ \left(\frac{\sigma}{r}\right)^{12} -
                          \left(\frac{\sigma}{r}\right)^6 \right]
                          \qquad r < r_c
 
-as required for the SDK Coarse-grained MD parameterization discussed in
-:ref:`(Shinoda) <Shinoda3>` and :ref:`(DeVane) <DeVane>`.  Rc is the cutoff.
+as required for the SPICA (formerly called SDK) and the pSPICA Coarse-grained MD parameterization discussed in
+:ref:`(Shinoda) <Shinoda3>`, :ref:`(DeVane) <DeVane>`, :ref:`(Seo) <Seo>`, and :ref:`(Miyazaki) <Miyazaki>`.
+Rc is the cutoff.
+Summary information on these force fields can be found at https://www.spica-ff.org
 
-Style *lj/sdk/coul/long* computes the adds Coulombic interactions
+Style *lj/spica/coul/long* computes the adds Coulombic interactions
 with an additional damping factor applied so it can be used in
 conjunction with the :doc:`kspace_style <kspace_style>` command and
 its *ewald* or *pppm* or *pppm/cg* option.  The Coulombic cutoff
@@ -92,7 +98,7 @@ above, or in the data file or restart files read by the
 :doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
 commands, or by mixing as described below:
 
-* cg_type (lj9_6, lj12_4, or lj12_6)
+* cg_type (lj9_6, lj12_4, lj12_5, or lj12_6)
 * epsilon (energy units)
 * sigma (distance units)
 * cutoff1 (distance units)
@@ -108,11 +114,15 @@ and Coulombic interactions for this type pair.  If both coefficients
 are specified, they are used as the LJ and Coulombic cutoffs for this
 type pair.
 
-For *lj/sdk/coul/long* and *lj/sdk/coul/msm* only the LJ cutoff can be
+For *lj/spica/coul/long* and *lj/spica/coul/msm* only the LJ cutoff can be
 specified since a Coulombic cutoff cannot be specified for an
 individual I,J type pair.  All type pairs use the same global
 Coulombic cutoff specified in the pair_style command.
 
+The original implementation of the above styles are
+style *lj/sdk*, *lj/sdk/coul/long*, and *lj/sdk/coul/msm*,
+and available for backward compatibility.
+
 ----------
 
 .. include:: accel_styles.rst
@@ -123,24 +133,24 @@ Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
 For atom type pairs I,J and I != J, the epsilon and sigma coefficients
-and cutoff distance for all of the lj/sdk pair styles *cannot* be mixed,
+and cutoff distance for all of the lj/spica pair styles *cannot* be mixed,
 since different pairs may have different exponents. So all parameters
 for all pairs have to be specified explicitly through the "pair_coeff"
 command. Defining then in a data file is also not supported, due to
 limitations of that file format.
 
-All of the lj/sdk pair styles support the
+All of the lj/spica pair styles support the
 :doc:`pair_modify <pair_modify>` shift option for the energy of the
 Lennard-Jones portion of the pair interaction.
 
-The *lj/sdk/coul/long* pair styles support the
+The *lj/spica/coul/long* pair styles support the
 :doc:`pair_modify <pair_modify>` table option since they can tabulate
 the short-range portion of the long-range Coulombic interaction.
 
-All of the lj/sdk pair styles write their information to :doc:`binary restart files <restart>`, so pair_style and pair_coeff commands do
+All of the lj/spica 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.
 
-The lj/sdk and lj/cut/coul/long pair styles do not support
+The lj/spica and lj/cut/coul/long pair styles do not support
 the use of the *inner*, *middle*, and *outer* keywords of the :doc:`run_style respa <run_style>` command.
 
 ----------
@@ -148,8 +158,8 @@ the use of the *inner*, *middle*, and *outer* keywords of the :doc:`run_style re
 Restrictions
 """"""""""""
 
-All of the lj/sdk pair styles are part of the CG-SDK package.  The
-*lj/sdk/coul/long* style also requires the KSPACE package to be built
+All of the lj/spica pair styles are part of the CG-SPICA package.  The
+*lj/spica/coul/long* style also requires the KSPACE package to be built
 (which is enabled by default).  They are only enabled if LAMMPS was
 built with that package.  See the :doc:`Build package <Build_package>`
 doc page for more info.
@@ -157,7 +167,7 @@ doc page for more info.
 Related commands
 """"""""""""""""
 
-:doc:`pair_coeff <pair_coeff>`, :doc:`angle_style sdk <angle_sdk>`
+:doc:`pair_coeff <pair_coeff>`, :doc:`angle_style spica <angle_spica>`
 
 Default
 """""""
@@ -168,8 +178,16 @@ none
 
 .. _Shinoda3:
 
-**(Shinoda)** Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007).
+**(Shinoda)** Shinoda, DeVane, Klein, Mol Sim, 33, 27-36 (2007).
 
 .. _DeVane:
 
 **(DeVane)**  Shinoda, DeVane, Klein, Soft Matter, 4, 2453-2462 (2008).
+
+.. _Seo:
+
+**(Seo)**  Seo, Shinoda, J Chem Theory Comput, 15, 762-774 (2019).
+
+.. _Miyazaki:
+
+**(Miyazaki)**  Miyazaki, Okazaki, Shinoda, J Chem Theory Comput, 16, 782-793 (2020).
diff --git a/doc/src/pair_srp.rst b/doc/src/pair_srp.rst
index ea094aa720..6c9a128447 100644
--- a/doc/src/pair_srp.rst
+++ b/doc/src/pair_srp.rst
@@ -1,18 +1,23 @@
 .. index:: pair_style srp
+.. index:: pair_style srp/react
 
 pair_style srp command
 ======================
 
+pair_style srp/react command
+============================
 Syntax
 """"""
 
 .. code-block:: LAMMPS
 
    pair_style srp cutoff btype dist keyword value ...
+   pair_style srp/react cutoff btype dist react-id keyword value ...
 
 * cutoff = global cutoff for SRP interactions (distance units)
 * btype = bond type to apply SRP interactions to (can be wildcard, see below)
 * distance = *min* or *mid*
+* react-id = id of either fix bond/break or fix bond/create
 * zero or more keyword/value pairs may be appended
 * keyword = *exclude*
 
@@ -36,13 +41,19 @@ Examples
    pair_coeff 1 2 none
    pair_coeff 2 2 srp 40.0
 
+   fix        create all bond/create   100  1  2  1.0 1 prob  0.2  19852
+   pair_style hybrid dpd 1.0 1.0 12345 srp/react 0.8 * min create exclude yes
+   pair_coeff 1 1 dpd 60.0 50 1.0
+   pair_coeff 1 2 none
+   pair_coeff 2 2 srp/react 40.0
+
    pair_style hybrid srp 0.8 2 mid
    pair_coeff 1 1 none
    pair_coeff 1 2 none
    pair_coeff 2 2 srp 100.0 0.8
 
 Description
-"""""""""""
+
 
 Style *srp* computes a soft segmental repulsive potential (SRP) that
 acts between pairs of bonds. This potential is useful for preventing
@@ -121,6 +132,18 @@ at the cutoff distance :math:`r_c`.
 
 ----------
 
+Pair style *srp/react* interfaces the pair style *srp* with the
+bond breaking and formation mechanisms provided by fix *bond/break*
+and fix *bond/create*, respectively. When using this pair style, whenever a
+bond breaking (or formation) reaction occurs, the corresponding fictitious
+particle is deleted (or inserted) during the same simulation time step as
+the reaction. This is useful in the simulation of reactive systems involving
+large polymeric molecules :ref:`(Palkar) <Palkar>`  where the segmental repulsive
+potential is necessary to minimize topological violations, and also needs to be
+turned on and off according to the progress of the reaction.
+
+----------
+
 Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
@@ -178,3 +201,8 @@ The default keyword value is exclude = yes.
 
 **(Sirk)** Sirk TW, Sliozberg YR, Brennan JK, Lisal M, Andzelm JW, J
 Chem Phys, 136 (13) 134903, 2012.
+
+.. _Palkar:
+
+**(Palkar)** Palkar V, Kuksenok O, J. Phys. Chem. B, 126 (1), 336-346, 2022
+
diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst
index 7e9414cee9..bb54b2a796 100644
--- a/doc/src/pair_style.rst
+++ b/doc/src/pair_style.rst
@@ -116,6 +116,7 @@ accelerated styles exist.
 * :doc:`agni <pair_agni>` - AGNI machine-learning potential
 * :doc:`airebo <pair_airebo>` - AIREBO potential of Stuart
 * :doc:`airebo/morse <pair_airebo>` - AIREBO with Morse instead of LJ
+* :doc:`amoeba <pair_amoeba>` -
 * :doc:`atm <pair_atm>` - Axilrod-Teller-Muto potential
 * :doc:`awpmd/cut <pair_awpmd>` - Antisymmetrized Wave Packet MD potential for atoms and electrons
 * :doc:`beck <pair_beck>` - Beck potential
@@ -202,6 +203,7 @@ accelerated styles exist.
 * :doc:`hbond/dreiding/lj <pair_hbond_dreiding>` - DREIDING hydrogen bonding LJ potential
 * :doc:`hbond/dreiding/morse <pair_hbond_dreiding>` - DREIDING hydrogen bonding Morse potential
 * :doc:`hdnnp <pair_hdnnp>` - High-dimensional neural network potential
+* :doc:`hippo <pair_amoeba>` -
 * :doc:`ilp/graphene/hbn <pair_ilp_graphene_hbn>` - registry-dependent interlayer potential (ILP)
 * :doc:`ilp/tmd <pair_ilp_tmd>` - interlayer potential (ILP) potential for transition metal dichalcogenides (TMD)
 * :doc:`kim <pair_kim>` - interface to potentials provided by KIM project
@@ -258,9 +260,9 @@ accelerated styles exist.
 * :doc:`lj/long/tip4p/long <pair_lj_long>` - long-range LJ and long-range Coulomb for TIP4P water
 * :doc:`lj/mdf <pair_mdf>` - LJ potential with a taper function
 * :doc:`lj/relres <pair_lj_relres>` - LJ using multiscale Relative Resolution (RelRes) methodology :ref:`(Chaimovich) <Chaimovich2>`.
-* :doc:`lj/sdk <pair_sdk>` - LJ for SDK coarse-graining
-* :doc:`lj/sdk/coul/long <pair_sdk>` - LJ for SDK coarse-graining with long-range Coulomb
-* :doc:`lj/sdk/coul/msm <pair_sdk>` - LJ for SDK coarse-graining with long-range Coulomb via MSM
+* :doc:`lj/spica <pair_spica>` - LJ for SPICA coarse-graining
+* :doc:`lj/spica/coul/long <pair_spica>` - LJ for SPICA coarse-graining with long-range Coulomb
+* :doc:`lj/spica/coul/msm <pair_spica>` - LJ for SPICA coarse-graining with long-range Coulomb via MSM
 * :doc:`lj/sf/dipole/sf <pair_dipole>` - LJ with dipole interaction with shifted forces
 * :doc:`lj/smooth <pair_lj_smooth>` - smoothed Lennard-Jones potential
 * :doc:`lj/smooth/linear <pair_lj_smooth_linear>` - linear smoothed LJ potential
@@ -347,6 +349,7 @@ accelerated styles exist.
 * :doc:`spin/magelec <pair_spin_magelec>` -
 * :doc:`spin/neel <pair_spin_neel>` -
 * :doc:`srp <pair_srp>` -
+* :doc:`srp/react <pair_srp>` -
 * :doc:`sw <pair_sw>` - Stillinger-Weber 3-body potential
 * :doc:`sw/angle/table <pair_sw_angle_table>` - Stillinger-Weber potential with tabulated angular term
 * :doc:`sw/mod <pair_sw>` - modified Stillinger-Weber 3-body potential
diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst
index 0a6b284b96..438eabc711 100644
--- a/doc/src/pair_sw.rst
+++ b/doc/src/pair_sw.rst
@@ -24,13 +24,16 @@ Syntax
    pair_style style keyword values
 
 * style = *sw* or *sw/mod*
-* keyword = *maxdelcs*
+* keyword = *maxdelcs* or *threebody*
 
   .. parsed-literal::
 
-       *maxdelcs* value = delta1 delta2 (optional)
+       *maxdelcs* value = delta1 delta2 (optional, sw/mod only)
          delta1 = The minimum thershold for the variation of cosine of three-body angle
          delta2 = The maximum threshold for the variation of cosine of three-body angle
+       *threebody* value = *on* or *off* (optional, sw only)
+         on (default) = Compute both the three-body and two-body terms of the potential
+         off = Compute only the two-body term of the potential
 
 Examples
 """"""""
@@ -44,6 +47,11 @@ Examples
    pair_style sw/mod maxdelcs 0.25 0.35
    pair_coeff * * tmd.sw.mod Mo S S
 
+   pair_style hybrid sw threebody on sw threebody off
+   pair_coeff * * sw 1 mW_xL.sw mW NULL
+   pair_coeff 1 2 sw 2 mW_xL.sw mW xL
+   pair_coeff 2 2 sw 2 mW_xL.sw mW xL
+
 Description
 """""""""""
 
@@ -67,23 +75,28 @@ where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a
 three-body term.  The summations in the formula are over all neighbors J
 and K of atom I within a cutoff distance :math:`a `\sigma`.
 
+.. versionadded:: 14Dec2021
+
 The *sw/mod* style is designed for simulations of materials when
-distinguishing three-body angles are necessary, such as borophene
-and transition metal dichalcogenides, which cannot be described
-by the original code for the Stillinger-Weber potential.
-For instance, there are several types of angles around each Mo atom in `MoS_2`,
-and some unnecessary angle types should be excluded in the three-body interaction.
-Such exclusion may be realized by selecting proper angle types directly.
-The exclusion of unnecessary angles is achieved here by the cut-off function (`f_C(\delta)`),
-which induces only minimum modifications for LAMMPS.
+distinguishing three-body angles are necessary, such as borophene and
+transition metal dichalcogenides, which cannot be described by the
+original code for the Stillinger-Weber potential.  For instance, there
+are several types of angles around each Mo atom in `MoS_2`, and some
+unnecessary angle types should be excluded in the three-body
+interaction.  Such exclusion may be realized by selecting proper angle
+types directly.  The exclusion of unnecessary angles is achieved here by
+the cut-off function (`f_C(\delta)`), which induces only minimum
+modifications for LAMMPS.
 
 Validation, benchmark tests, and applications of the *sw/mod* style
 can be found in :ref:`(Jiang2) <Jiang2>` and :ref:`(Jiang3) <Jiang3>`.
 
-The *sw/mod* style computes the energy E of a system of atoms, whose potential
-function is mostly the same as the Stillinger-Weber potential. The only modification
-is in the three-body term, where the value of :math:`\delta = \cos \theta_{ijk} - \cos \theta_{0ijk}`
-used in the original energy and force expression is scaled by a switching factor :math:`f_C(\delta)`:
+The *sw/mod* style computes the energy E of a system of atoms, whose
+potential function is mostly the same as the Stillinger-Weber
+potential. The only modification is in the three-body term, where the
+value of :math:`\delta = \cos \theta_{ijk} - \cos \theta_{0ijk}` used in
+the original energy and force expression is scaled by a switching factor
+:math:`f_C(\delta)`:
 
 .. math::
 
@@ -94,28 +107,46 @@ used in the original energy and force expression is scaled by a switching factor
     0 & \left| \delta \right| > \delta_2
     \end{array} \right. \\
 
-This cut-off function decreases smoothly from 1 to 0 over the range :math:`[\delta_1, \delta_2]`.
-This smoothly turns off the energy and force contributions for :math:`\left| \delta \right| > \delta_2`.
-It is suggested that :math:`\delta 1` and :math:`\delta_2` to be the value around
-:math:`0.5 \left| \cos \theta_1 - \cos \theta_2 \right|`, with
-:math:`\theta_1` and :math:`\theta_2` as the different types of angles around an atom.
-For borophene and transition metal dichalcogenides, :math:`\delta_1 = 0.25` and :math:`\delta_2 = 0.35`.
-This value enables the cut-off function to exclude unnecessary angles in the three-body SW terms.
+This cut-off function decreases smoothly from 1 to 0 over the range
+:math:`[\delta_1, \delta_2]`.  This smoothly turns off the energy and
+force contributions for :math:`\left| \delta \right| > \delta_2`.  It is
+suggested that :math:`\delta 1` and :math:`\delta_2` to be the value
+around :math:`0.5 \left| \cos \theta_1 - \cos \theta_2 \right|`, with
+:math:`\theta_1` and :math:`\theta_2` as the different types of angles
+around an atom.  For borophene and transition metal dichalcogenides,
+:math:`\delta_1 = 0.25` and :math:`\delta_2 = 0.35`.  This value enables
+the cut-off function to exclude unnecessary angles in the three-body SW
+terms.
 
 .. note::
 
-   The cut-off function is just to be used as a technique to exclude some unnecessary angles,
-   and it has no physical meaning. It should be noted that the force and potential are inconsistent
-   with each other in the decaying range of the cut-off function, as the angle dependence for the
-   cut-off function is not implemented in the force (first derivation of potential).
-   However, the angle variation is much smaller than the given threshold value for actual simulations,
-   so the inconsistency between potential and force can be neglected in actual simulations.
+   The cut-off function is just to be used as a technique to exclude
+   some unnecessary angles, and it has no physical meaning. It should be
+   noted that the force and potential are inconsistent with each other
+   in the decaying range of the cut-off function, as the angle
+   dependence for the cut-off function is not implemented in the force
+   (first derivation of potential).  However, the angle variation is
+   much smaller than the given threshold value for actual simulations,
+   so the inconsistency between potential and force can be neglected in
+   actual simulations.
 
-Only a single pair_coeff command is used with the *sw* and *sw/mod* styles
-which specifies a Stillinger-Weber potential file with parameters for all
-needed elements.  These are mapped to LAMMPS atom types by specifying
-N additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
+The *threebody* keyword is optional and determines whether or not the
+three-body term of the potential is calculated.  The default value is
+"on" and it is only available for the plain *sw* pair style variants,
+but not available for the *sw/mod* and :doc:`sw/angle/table
+<pair_sw_angle_table>` pair style variants.  To turn off the threebody
+contributions all :math:`\lambda_{ijk}` parameters from the potential
+file are forcibly set to 0.  In addition the pair style implementation
+may employ code optimizations for the *threebody off* setting that can
+result in significant speedups versus the default.  These code optimizations
+are currently only available for the MANYBODY and OPENMP packages.
+
+Only a single pair_coeff command is used with the *sw* and *sw/mod*
+styles which specifies a Stillinger-Weber potential file with parameters
+for all needed elements, except for when the *threebody off* setting is
+used (see note below).  These are mapped to LAMMPS atom types by
+specifying N additional arguments after the filename in the pair_coeff
+command, where N is the number of LAMMPS atom types:
 
 * filename
 * N element names = mapping of SW elements to atom types
@@ -130,16 +161,22 @@ pair_coeff command:
 
 .. code-block:: LAMMPS
 
+   pair_style sw
    pair_coeff * * SiC.sw Si Si Si C
 
 The first 2 arguments must be \* \* so as to span all LAMMPS atom types.
-The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
-element in the SW file.  The final C argument maps LAMMPS atom type 4
-to the C element in the SW file.  If a mapping value is specified as
-NULL, the mapping is not performed.  This can be used when a *sw*
+The first three Si arguments map LAMMPS atom types 1, 2, and 3 to the Si
+element in the SW file.  The final C argument maps LAMMPS atom type 4 to
+the C element in the SW file.  If an argument value is specified as
+NULL, the mapping is not performed.  This can be used when an *sw*
 potential is used as part of the *hybrid* pair style.  The NULL values
-are placeholders for atom types that will be used with other
-potentials.
+are placeholders for atom types that will be used with other potentials.
+
+.. note::
+
+   When the *threebody off* keyword is used, multiple pair_coeff commands may
+   be used to specific the pairs of atoms which don't require three-body term.
+   In these cases, the first 2 arguments are not required to be \* \*.
 
 Stillinger-Weber files in the *potentials* directory of the LAMMPS
 distribution have a ".sw" suffix.  Lines that are not blank or
@@ -243,30 +280,39 @@ described above from values in the potential file.
 This pair style does not support the :doc:`pair_modify <pair_modify>`
 shift, table, and tail options.
 
-This pair style does not write its information to :doc:`binary restart files <restart>`, since it is stored in potential files.  Thus, you
-need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
+This pair style does not write its information to :doc:`binary restart
+files <restart>`, since it is stored in potential files.  Thus, you need
+to re-specify the pair_style and pair_coeff commands in an input script
+that reads a restart file.
 
 This pair style can only be used via the *pair* keyword of the
 :doc:`run_style respa <run_style>` command.  It does not support the
 *inner*, *middle*, *outer* keywords.
 
+The single() function of the *sw* pair style is only enabled and
+supported for the case of the *threebody off* setting.
+
 ----------
 
 Restrictions
 """"""""""""
 
-This pair style is part of the MANYBODY package.  It is only enabled
-if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+This pair style is part of the MANYBODY package.  It is only enabled if
+LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
 
 This pair style requires the :doc:`newton <newton>` setting to be "on"
 for pair interactions.
 
 The Stillinger-Weber potential files provided with LAMMPS (see the
 potentials directory) are parameterized for metal :doc:`units <units>`.
-You can use the SW potential with any LAMMPS units, but you would need
-to create your own SW potential file with coefficients listed in the
-appropriate units if your simulation does not use "metal" units.
+You can use the sw or sw/mod pair styles with any LAMMPS units, but you
+would need to create your own SW potential file with coefficients listed
+in the appropriate units if your simulation does not use "metal" units.
+If the potential file contains a 'UNITS:' metadata tag in the first line
+of the potential file, then LAMMPS can convert it transparently between
+"metal" and "real" units.
+
 
 Related commands
 """"""""""""""""
@@ -276,8 +322,9 @@ Related commands
 Default
 """""""
 
-The default values for the *maxdelcs* setting of the *sw/mod* pair
-style are *delta1* = 0.25 and *delta2* = 0.35`.
+The default value for the *threebody* setting of the "sw" pair style is
+"on", the default values for the "*maxdelcs* setting of the *sw/mod*
+pair style are *delta1* = 0.25 and *delta2* = 0.35`.
 
 ----------
 
diff --git a/doc/src/pair_sw_angle_table.rst b/doc/src/pair_sw_angle_table.rst
index ff88711d7a..462cc1a1a3 100644
--- a/doc/src/pair_sw_angle_table.rst
+++ b/doc/src/pair_sw_angle_table.rst
@@ -31,6 +31,8 @@ Used in example input script:
 Description
 """""""""""
 
+.. versionadded:: 2Jun2022
+
 The *sw/angle/table* style is a modification of the original
 :doc:`pair_style sw <pair_sw>`. It has been developed for coarse-grained
 simulations (of water) (:ref:`Scherer1 <Scherer1>`), but can be employed
@@ -296,7 +298,8 @@ for pair interactions.
 Related commands
 """"""""""""""""
 
-:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style sw <pair_sw>`, :doc:`pair_style threebody/table <pair_threebody_table>`
+:doc:`pair_coeff <pair_coeff>`, :doc:`pair_style sw <pair_sw>`,
+:doc:`pair_style threebody/table <pair_threebody_table>`
 
 
 ----------
diff --git a/doc/src/pair_threebody_table.rst b/doc/src/pair_threebody_table.rst
index 19c90feccd..5af82ce5fc 100644
--- a/doc/src/pair_threebody_table.rst
+++ b/doc/src/pair_threebody_table.rst
@@ -35,6 +35,8 @@ Used in example input scripts:
 Description
 """""""""""
 
+.. versionadded:: 2Jun2022
+
 The *threebody/table* style is a pair style for generic tabulated
 three-body interactions.  It has been developed for (coarse-grained)
 simulations (of water) with Kernel-based machine learning (ML)
diff --git a/doc/src/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/doc/src/read_dump.rst b/doc/src/read_dump.rst
index 3a771b9c2d..c98347914b 100644
--- a/doc/src/read_dump.rst
+++ b/doc/src/read_dump.rst
@@ -24,12 +24,13 @@ Syntax
        *fx*,\ *fy*,\ *fz* = force components
 
 * zero or more keyword/value pairs may be appended
-* keyword = *nfile* or *box* or *replace* or *purge* or *trim* or *add* or *label* or *scaled* or *wrapped* or *format*
+* keyword = *nfile* or *box* or *timestep* or *replace* or *purge* or *trim* or *add* or *label* or *scaled* or *wrapped* or *format*
 
   .. parsed-literal::
 
        *nfile* value = Nfiles = how many parallel dump files exist
        *box* value = *yes* or *no* = replace simulation box with dump box
+       *timestep* value = *yes* or *no* = reset simulation timestep with dump timestep
        *replace* value = *yes* or *no* = overwrite atoms with dump atoms
        *purge* value = *yes* or *no* = delete all atoms before adding dump atoms
        *trim* value = *yes* or *no* = trim atoms not in dump snapshot
@@ -60,6 +61,7 @@ Examples
    read_dump dump.dcd 0 x y z box yes format molfile dcd
    read_dump dump.file 1000 x y z vx vy vz box yes format molfile lammpstrj /usr/local/lib/vmd/plugins/LINUXAMD64/plugins/molfile
    read_dump dump.file 5000 x y vx vy trim yes
+   read_dump dump.file 5000 x y vx vy add yes box no timestep no
    read_dump ../run7/dump.file.gz 10000 x y z box yes
    read_dump dump.xyz 10 x y z box no format molfile xyz ../plugins
    read_dump dump.dcd 0 x y z format molfile dcd
@@ -71,9 +73,9 @@ Description
 """""""""""
 
 Read atom information from a dump file to overwrite the current atom
-coordinates, and optionally the atom velocities and image flags and
-the simulation box dimensions.  This is useful for restarting a run
-from a particular snapshot in a dump file.  See the
+coordinates, and optionally the atom velocities and image flags, the
+simulation timestep, and the simulation box dimensions.  This is useful
+for restarting a run from a particular snapshot in a dump file.  See the
 :doc:`read_restart <read_restart>` and :doc:`read_data <read_data>`
 commands for alternative methods to do this.  Also see the
 :doc:`rerun <rerun>` command for a means of reading multiple snapshots
@@ -89,9 +91,9 @@ Also note that reading per-atom information from a dump snapshot is
 limited to the atom coordinates, velocities and image flags, as
 explained below.  Other atom properties, which may be necessary to run
 a valid simulation, such as atom charge, or bond topology information
-for a molecular system, are not read from (or even contained in) dump
-files.  Thus this auxiliary information should be defined in the usual
-way, e.g. in a data file read in by a :doc:`read_data <read_data>`
+for a molecular system, are not read from (or may not even be contained
+in) dump files.  Thus this auxiliary information should be defined in
+the usual way, e.g. in a data file read in by a :doc:`read_data <read_data>`
 command, before using the read_dump command, or by the :doc:`set <set>`
 command, after the dump snapshot is read.
 
@@ -165,11 +167,10 @@ variable *ntimestep*:
     uint64_t  ntimestep  5*scalar
       (0)    0 50 100 150 200
 
-Note that the *xyz*
-and *molfile* formats do not store the timestep.  For these formats,
-timesteps are numbered logically, in a sequential manner, starting
-from 0.  Thus to access the 10th snapshot in an *xyz* or *mofile*
-formatted dump file, use *Nstep* = 9.
+Note that the *xyz* and *molfile* formats do not store the timestep.
+For these formats, timesteps are numbered logically, in a sequential
+manner, starting from 0.  Thus to access the 10th snapshot in an *xyz*
+or *mofile* formatted dump file, use *Nstep* = 9.
 
 The dimensions of the simulation box for the selected snapshot are
 also read; see the *box* keyword discussion below.  For the *native*
@@ -266,8 +267,10 @@ for how this is done, determined by the specified fields and optional
 keywords.
 
 The timestep of the snapshot becomes the current timestep for the
-simulation.  See the :doc:`reset_timestep <reset_timestep>` command if
-you wish to change this after the dump snapshot is read.
+simulation unless the *timestep* keyword is specified with a *no* value
+(default setting is *yes*).  See the :doc:`reset_timestep <reset_timestep>`
+command if you wish to change this to a different value after the dump
+snapshot is read.
 
 If the *box* keyword is specified with a *yes* value, then the current
 simulation box dimensions are replaced by the dump snapshot box
@@ -391,7 +394,7 @@ Related commands
 Default
 """""""
 
-The option defaults are box = yes, replace = yes, purge = no, trim =
-no, add = no, scaled = no, wrapped = yes, and format = native.
+The option defaults are box = yes, timestep = yes, replace = yes, purge = no,
+trim = no, add = no, scaled = no, wrapped = yes, and format = native.
 
 .. _vmd: http://www.ks.uiuc.edu/Research/vmd
diff --git a/doc/src/special_bonds.rst b/doc/src/special_bonds.rst
index ee148e7a9f..61c7976974 100644
--- a/doc/src/special_bonds.rst
+++ b/doc/src/special_bonds.rst
@@ -11,7 +11,7 @@ Syntax
    special_bonds keyword values ...
 
 * one or more keyword/value pairs may be appended
-* keyword = *amber* or *charmm* or *dreiding* or *fene* or *lj/coul* or *lj* or *coul* or *angle* or *dihedral*
+* keyword = *amber* or *charmm* or *dreiding* or *fene* or *lj/coul* or *lj* or *coul* or *angle* or *dihedral* or *one/five*
 
   .. parsed-literal::
 
@@ -27,6 +27,7 @@ Syntax
          w1,w2,w3 = weights (0.0 to 1.0) on pairwise Coulombic interactions
        *angle* value = *yes* or *no*
        *dihedral* value = *yes* or *no*
+       *one/five* value = *yes* or *no*
 
 Examples
 """"""""
@@ -45,10 +46,10 @@ Description
 Set weighting coefficients for pairwise energy and force contributions
 between pairs of atoms that are also permanently bonded to each other,
 either directly or via one or two intermediate bonds.  These weighting
-factors are used by nearly all :doc:`pair styles <pair_style>` in LAMMPS
-that compute simple pairwise interactions.  Permanent bonds between
-atoms are specified by defining the bond topology in the data file
-read by the :doc:`read_data <read_data>` command.  Typically a
+factors are used by nearly all :doc:`pair styles <pair_style>` in
+LAMMPS that compute simple pairwise interactions.  Permanent bonds
+between atoms are specified by defining the bond topology in the data
+file read by the :doc:`read_data <read_data>` command.  Typically a
 :doc:`bond_style <bond_style>` command is also used to define a bond
 potential.  The rationale for using these weighting factors is that
 the interaction between a pair of bonded atoms is all (or mostly)
@@ -58,31 +59,34 @@ atoms should be excluded (or reduced by a weighting factor).
 
 .. note::
 
-   These weighting factors are NOT used by :doc:`pair styles <pair_style>` that compute many-body interactions, since the
-   "bonds" that result from such interactions are not permanent, but are
-   created and broken dynamically as atom conformations change.  Examples
-   of pair styles in this category are EAM, MEAM, Stillinger-Weber,
-   Tersoff, COMB, AIREBO, and ReaxFF.  In fact, it generally makes no
-   sense to define permanent bonds between atoms that interact via these
-   potentials, though such bonds may exist elsewhere in your system,
-   e.g. when using the :doc:`pair_style hybrid <pair_hybrid>` command.
-   Thus LAMMPS ignores special_bonds settings when many-body potentials
-   are calculated.  Please note, that the existence of explicit bonds
-   for atoms that are described by a many-body potential will alter the
-   neighbor list and thus can render the computation of those interactions
-   invalid, since those pairs are not only used to determine direct
-   pairwise interactions but also neighbors of neighbors and more.
-   The recommended course of action is to remove such bonds, or - if
-   that is not possible - use a special bonds setting of 1.0 1.0 1.0.
+   These weighting factors are NOT used by :doc:`pair styles
+   <pair_style>` that compute many-body interactions, since the
+   "bonds" that result from such interactions are not permanent, but
+   are created and broken dynamically as atom conformations change.
+   Examples of pair styles in this category are EAM, MEAM,
+   Stillinger-Weber, Tersoff, COMB, AIREBO, and ReaxFF.  In fact, it
+   generally makes no sense to define permanent bonds between atoms
+   that interact via these potentials, though such bonds may exist
+   elsewhere in your system, e.g. when using the :doc:`pair_style
+   hybrid <pair_hybrid>` command.  Thus LAMMPS ignores special_bonds
+   settings when many-body potentials are calculated.  Please note,
+   that the existence of explicit bonds for atoms that are described
+   by a many-body potential will alter the neighbor list and thus can
+   render the computation of those interactions invalid, since those
+   pairs are not only used to determine direct pairwise interactions
+   but also neighbors of neighbors and more.  The recommended course
+   of action is to remove such bonds, or - if that is not possible -
+   use a special bonds setting of 1.0 1.0 1.0.
 
 .. note::
 
    Unlike some commands in LAMMPS, you cannot use this command
    multiple times in an incremental fashion: e.g. to first set the LJ
-   settings and then the Coulombic ones.  Each time you use this command
-   it sets all the coefficients to default values and only overrides the
-   one you specify, so you should set all the options you need each time
-   you use it.  See more details at the bottom of this page.
+   settings and then the Coulombic ones.  Each time you use this
+   command it sets all the coefficients to default values and only
+   overrides the one you specify, so you should set all the options
+   you need each time you use it.  See more details at the bottom of
+   this page.
 
 The Coulomb factors are applied to any Coulomb (charge interaction)
 term that the potential calculates.  The LJ factors are applied to the
@@ -94,14 +98,14 @@ exclude it completely.
 
 The first of the 3 coefficients (LJ or Coulombic) is the weighting
 factor on 1-2 atom pairs, which are pairs of atoms directly bonded to
-each other.  The second coefficient is the weighting factor on 1-3 atom
-pairs which are those separated by 2 bonds (e.g. the two H atoms in a
-water molecule).  The third coefficient is the weighting factor on 1-4
-atom pairs which are those separated by 3 bonds (e.g. the first and fourth
-atoms in a dihedral interaction).  Thus if the 1-2 coefficient is set
-to 0.0, then the pairwise interaction is effectively turned off for
-all pairs of atoms bonded to each other.  If it is set to 1.0, then
-that interaction will be at full strength.
+each other.  The second coefficient is the weighting factor on 1-3
+atom pairs which are those separated by 2 bonds (e.g. the two H atoms
+in a water molecule).  The third coefficient is the weighting factor
+on 1-4 atom pairs which are those separated by 3 bonds (e.g. the first
+and fourth atoms in a dihedral interaction).  Thus if the 1-2
+coefficient is set to 0.0, then the pairwise interaction is
+effectively turned off for all pairs of atoms bonded to each other.
+If it is set to 1.0, then that interaction will be at full strength.
 
 .. note::
 
@@ -184,21 +188,27 @@ interaction between atoms 2 and 5 will be unaffected (full weighting
 of 1.0).  If the *dihedral* keyword is specified as *no* which is the
 default, then the 2,5 interaction will also be weighted by 0.5.
 
+The *one/five* keyword enable calculation and storage of a list of 1-5
+neighbors in the molecular topology for each atom.  It is required by
+some pair styles, such as :doc:`pair_style amoeba <pair_style>` and
+:doc:`pair_style hippo <pair_style>`.
+
 ----------
 
 .. note::
 
    LAMMPS stores and maintains a data structure with a list of the
-   first, second, and third neighbors of each atom (within the bond topology of
-   the system).  If new bonds are created (or molecules added containing
-   atoms with more special neighbors), the size of this list needs to
-   grow.  Note that adding a single bond always adds a new first neighbor
-   but may also induce \*many\* new second and third neighbors, depending on the
-   molecular topology of your system.  Using the *extra/special/per/atom*
-   keyword to either :doc:`read_data <read_data>` or :doc:`create_box <create_box>`
-   reserves empty space in the list for this N additional first, second, or third
-   neighbors to be added.  If you do not do this, you may get an error
-   when bonds (or molecules) are added.
+   first, second, and third neighbors of each atom (within the bond
+   topology of the system).  If new bonds are created (or molecules
+   added containing atoms with more special neighbors), the size of
+   this list needs to grow.  Note that adding a single bond always
+   adds a new first neighbor but may also induce \*many\* new second
+   and third neighbors, depending on the molecular topology of your
+   system.  Using the *extra/special/per/atom* keyword to either
+   :doc:`read_data <read_data>` or :doc:`create_box <create_box>`
+   reserves empty space in the list for this N additional first,
+   second, or third neighbors to be added.  If you do not do this, you
+   may get an error when bonds (or molecules) are added.
 
 ----------
 
@@ -226,16 +236,16 @@ In the first case you end up with (after the second command):
    LJ: 0.0 0.0 0.0
    Coul: 0.0 0.0 1.0
 
-while only in the second case, you get the desired settings of:
+while only in the second case do you get the desired settings of:
 
 .. parsed-literal::
 
    LJ: 0.0 1.0 1.0
    Coul: 0.0 0.0 1.0
 
-This happens because the LJ (and Coul) settings are reset to
-their default values before modifying them, each time the
-*special_bonds* command is issued.
+This happens because the LJ (and Coul) settings are reset to their
+default values before modifying them, each time the *special_bonds*
+command is issued.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/thermo_modify.rst b/doc/src/thermo_modify.rst
index 3f08df5215..2600b337bc 100644
--- a/doc/src/thermo_modify.rst
+++ b/doc/src/thermo_modify.rst
@@ -153,6 +153,8 @@ containing the timestep and CPU time ("multi"), or in a YAML format
 block ("yaml").  This modify option overrides the *one*, *multi*, or
 *yaml* thermo_style settings.
 
+.. versionadded:: 4May2022
+
 The *colname* keyword can be used to change the default header keyword
 for a column or field of thermodynamic output.  The setting for *ID
 string* replaces the default text with the provided string.  *ID* can be
diff --git a/doc/src/variable.rst b/doc/src/variable.rst
index 9f76f78f45..d5c05a205e 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
@@ -781,10 +783,14 @@ 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
-:doc:`thermo_style <thermo_style>` keyword elaplong =
-timestep-startstep.
+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.
+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:
 x = value0, y = amplitude, z = period.  They use the elapsed time to
@@ -799,10 +805,14 @@ 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
-:doc:`thermo_style <thermo_style>` keyword elaplong =
-timestep-startstep.
+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.
+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>`.
 
 ----------
 
diff --git a/doc/utils/check-styles.py b/doc/utils/check-styles.py
index 9633c1080f..82de537863 100755
--- a/doc/utils/check-styles.py
+++ b/doc/utils/check-styles.py
@@ -60,7 +60,7 @@ reader = {}
 region = {}
 total = 0
 
-index_pattern = re.compile(r"^.. index:: (compute|fix|pair_style|angle_style|bond_style|dihedral_style|improper_style|kspace_style)\s+([a-zA-Z0-9/_]+)$")
+index_pattern = re.compile(r"^.. index:: (compute|fix|pair_style|angle_style|bond_style|dihedral_style|improper_style|kspace_style|dump)\s+([a-zA-Z0-9/_]+)$")
 style_pattern = re.compile(r"(.+)Style\((.+),(.+)\)")
 upper = re.compile("[A-Z]+")
 gpu = re.compile("(.+)/gpu$")
@@ -84,7 +84,8 @@ def load_index_entries_in_file(path):
 
 def load_index_entries():
     index = {'compute': set(), 'fix': set(), 'pair_style': set(), 'angle_style': set(),
-             'bond_style': set(), 'dihedral_style': set(), 'improper_style': set(), 'kspace_style': set()}
+             'bond_style': set(), 'dihedral_style': set(), 'improper_style': set(),
+             'kspace_style': set(), 'dump': set()}
     rst_files = glob(os.path.join(doc_dir, '*.rst'))
     for f in rst_files:
         for command_type, style in load_index_entries_in_file(f):
@@ -254,8 +255,9 @@ for command_type, entries in index.items():
 
 print("Total number of style index entries:", total_index)
 
+skip_angle = ('sdk')
 skip_fix = ('python', 'NEIGH_HISTORY/omp','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species')
-skip_pair = ('meam/c','lj/sf','reax/c')
+skip_pair = ('meam/c','lj/sf','reax/c','lj/sdk','lj/sdk/coul/long','lj/sdk/coul/msm')
 skip_compute = ('pressure/cylinder')
 
 counter = 0
@@ -269,13 +271,14 @@ counter += check_style('Commands_pair.rst', doc_dir, ":doc:`(.+) <pair.+>`",pair
 counter += check_style('pair_style.rst', doc_dir, ":doc:`(.+) <pair.+>` -",pair,'Pair',skip=skip_pair,suffix=False)
 counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <bond.+>`",bond,'Bond',suffix=True)
 counter += check_style('bond_style.rst', doc_dir, ":doc:`(.+) <bond.+>` -",bond,'Bond',suffix=False)
-counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <angle.+>`",angle,'Angle',suffix=True)
-counter += check_style('angle_style.rst', doc_dir, ":doc:`(.+) <angle.+>` -",angle,'Angle',suffix=False)
+counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <angle.+>`",angle,'Angle',skip=skip_angle,suffix=True)
+counter += check_style('angle_style.rst', doc_dir, ":doc:`(.+) <angle.+>` -",angle,'Angle',skip=skip_angle,suffix=False)
 counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <dihedral.+>`",dihedral,'Dihedral',suffix=True)
 counter += check_style('dihedral_style.rst', doc_dir, ":doc:`(.+) <dihedral.+>` -",dihedral,'Dihedral',suffix=False)
 counter += check_style('Commands_bond.rst', doc_dir, ":doc:`(.+) <improper.+>`",improper,'Improper',suffix=True)
 counter += check_style('improper_style.rst', doc_dir, ":doc:`(.+) <improper.+>` -",improper,'Improper',suffix=False)
 counter += check_style('Commands_kspace.rst', doc_dir, ":doc:`(.+) <kspace_style>`",kspace,'KSpace',suffix=True)
+counter += check_style('Commands_dump.rst', doc_dir, ":doc:`(.+) <dump.*>`",dump,'Dump',suffix=True)
 
 if counter:
     print(f"Found {counter} issue(s) with style lists")
@@ -284,12 +287,13 @@ counter = 0
 
 counter += check_style_index("compute", compute, index["compute"], skip=['pressure/cylinder'])
 counter += check_style_index("fix", fix, index["fix"], skip=['python','acks2/reax','qeq/reax','reax/c/bonds','reax/c/species'])
-counter += check_style_index("angle_style", angle, index["angle_style"])
+counter += check_style_index("angle_style", angle, index["angle_style"], skip=['sdk'])
 counter += check_style_index("bond_style", bond, index["bond_style"])
 counter += check_style_index("dihedral_style", dihedral, index["dihedral_style"])
 counter += check_style_index("improper_style", improper, index["improper_style"])
 counter += check_style_index("kspace_style", kspace, index["kspace_style"])
-counter += check_style_index("pair_style", pair, index["pair_style"], skip=['meam/c', 'lj/sf','reax/c'])
+counter += check_style_index("dump", dump, index["dump"])
+counter += check_style_index("pair_style", pair, index["pair_style"], skip=['meam/c','lj/sf','reax/c','lj/sdk','lj/sdk/coul/long','lj/sdk/coul/msm'])
 
 if counter:
     print(f"Found {counter} issue(s) with style index")
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 %}
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index abc6b47ccd..56fd7a1305 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -269,6 +269,7 @@ binutils
 biomolecular
 biomolecule
 Biomolecules
+biomolecules
 Biophys
 Biosym
 biquadratic
@@ -278,6 +279,7 @@ Bispectrum
 bitbucket
 bitmapped
 bitmask
+bitorsion
 bitrate
 bitrates
 Bitzek
@@ -289,6 +291,7 @@ blocksize
 blueviolet
 bn
 bni
+bnumeric
 bo
 Bochkarev
 Bochum
@@ -421,6 +424,8 @@ CGDNA
 cgs
 cgsdk
 CGSDK
+cgspica
+CGSPICA
 Chaimovich
 Chalopin
 Champaign
@@ -443,6 +448,7 @@ chiralIDs
 ChiralIDs
 chirality
 Cho
+Chodera
 ChooseOffset
 chris
 Christoph
@@ -577,6 +583,7 @@ cstring
 cstyle
 csvr
 ctrl
+ctrn
 ctypes
 Ctypes
 cuda
@@ -697,6 +704,7 @@ devel
 Devemy
 deviatoric
 Devine
+dewald
 df
 dfftw
 DFT
@@ -774,6 +782,7 @@ DPD
 dpdTheta
 dphi
 DPhil
+dpme
 dr
 dR
 dragforce
@@ -1277,6 +1286,7 @@ gzipped
 Haak
 Hafskjold
 halfstepback
+halgren
 Halperin
 Halver
 Hamaker
@@ -1284,6 +1294,7 @@ Hamel
 Hammerschmidt
 Hanley
 haptic
+Haque
 Hara
 Harpertown
 Harting
@@ -1335,6 +1346,7 @@ hiID
 Hijazi
 Hilger
 Hinestrosa
+hipCUB
 hipFFT
 histo
 histogrammed
@@ -1472,6 +1484,7 @@ intra
 intralayer
 intramolecular
 ints
+inumeric
 inv
 invariants
 inversed
@@ -1627,6 +1640,7 @@ Kemper
 kepler
 keV
 Keyes
+keyfile
 Khersonskii
 Khrapak
 Khvostov
@@ -1688,6 +1702,7 @@ kTln
 ktypeN
 Kub
 Kubo
+Kuksenok
 Kumagai
 Kumar
 Kurebayashi
@@ -1702,6 +1717,7 @@ Ladd
 lagrangian
 lambdai
 LambdaLanczos
+Lambrecht
 lamda
 lammps
 Lammps
@@ -2076,6 +2092,7 @@ Mishin
 Mishra
 mistyped
 mistyrose
+Miyazaki
 Mj
 mK
 mkdir
@@ -2087,6 +2104,7 @@ mlparks
 Mniszewski
 mnt
 mobi
+Mobley
 modc
 Modell
 modelled
@@ -2137,6 +2155,7 @@ mpiexec
 mpiio
 mpirun
 mplayer
+mpole
 mps
 mradius
 Mrovec
@@ -2171,6 +2190,7 @@ multicore
 multielectron
 multinode
 multiphysics
+Multipole
 multiscale
 multisectioning
 multithreading
@@ -2358,6 +2378,7 @@ nodesets
 Noehring
 Noffset
 noforce
+noguess
 Noid
 nolib
 nonequilibrium
@@ -2366,6 +2387,7 @@ nonGaussian
 nonlocal
 Nonlocal
 Noordhoek
+noprecond
 nopreliminary
 Nord
 norder
@@ -2471,6 +2493,7 @@ ohenrich
 ok
 Okabe
 Okamoto
+Okazaki
 O'Keefe
 OKeefe
 oldlace
@@ -2542,6 +2565,7 @@ palegreen
 paleturquoise
 palevioletred
 Panagiotopoulos
+Pande
 Pandit
 Papaconstantopoulos
 papayawhip
@@ -2576,6 +2600,7 @@ Pavia
 Paxton
 pbc
 pc
+pcg
 pchain
 Pchain
 pcmoves
@@ -2609,7 +2634,9 @@ Persp
 peru
 Peskin
 Pettifor
+pewald
 pfactor
+pflag
 pgi
 ph
 Philipp
@@ -2642,6 +2669,7 @@ pIp
 Pisarev
 Pishevar
 Pitera
+pitorsion
 pj
 pjintve
 pKa
@@ -2657,6 +2685,7 @@ plt
 plumedfile
 pmb
 pmcmoves
+pme
 Pmolrotate
 Pmoltrans
 pN
@@ -2680,7 +2709,9 @@ polydispersity
 polyelectrolyte
 polyhedra
 Polym
+polymorph
 polymorphism
+Ponder
 popen
 Popoola
 Popov
@@ -2699,6 +2730,7 @@ potin
 Pourtois
 powderblue
 PowerShell
+ppme
 ppn
 pppm
 Prakash
@@ -2708,6 +2740,7 @@ pre
 Pre
 prec
 precession
+precond
 prefactor
 prefactors
 prepend
@@ -2729,6 +2762,7 @@ pscrozi
 pseudodynamics
 pseudopotential
 pSp
+pSPICA
 Pstart
 Pstop
 pstyle
@@ -2802,6 +2836,8 @@ Qsb
 qtb
 quadratically
 quadrupolar
+quadrupole
+quadrupoles
 Quant
 quartic
 quat
@@ -2818,6 +2854,7 @@ qw
 qx
 qy
 qz
+Rackers
 radialscreened
 radialscreenedspin
 radialspin
@@ -3057,6 +3094,7 @@ Schimansky
 Schiotz
 Schlitter
 Schmid
+Schnieders
 Schoen
 Schotte
 Schratt
@@ -3087,6 +3125,7 @@ semiaxes
 semimetals
 Semin
 Sensable
+Seo
 Sep
 seqdep
 Serpico
@@ -3191,12 +3230,15 @@ Souza
 sp
 spacings
 Spearot
+specieslist
 specular
 spellcheck
 Spellmeyer
 Speybroeck
 sph
 SPH
+spica
+SPICA
 Spickermann
 splined
 spparks
@@ -3425,6 +3467,7 @@ tmin
 Tmin
 tmp
 tN
+tnumeric
 Tobias
 Toennies
 Tohoku
@@ -3513,6 +3556,9 @@ Tz
 Tzou
 ub
 Uberuaga
+ubflag
+Ubflag
+ubiquitin
 uca
 uChem
 uCond
@@ -3566,12 +3612,14 @@ upenn
 upto
 Urbakh
 Urbana
+UreyBradley
 Usabiaga
 usec
 uSemiParallel
 userguide
 username
 usleep
+usolve
 usr
 util
 utils
@@ -3605,6 +3653,7 @@ Vcm
 vdfmax
 vdim
 vdisplace
+vdw
 vdW
 vdwl
 vec
@@ -3679,19 +3728,26 @@ vx
 Vx
 vxcm
 vxmu
+vxx
+vxy
+vxz
 vy
 Vy
 vycm
+vyy
+vyz
 vz
 Vz
 vzcm
 vzi
+vzz
 Waals
 Wadley
 wallstyle
 walltime
 Waltham
 Waroquier
+Wataru
 wavepacket
 wB
 Wbody
@@ -3752,6 +3808,7 @@ Xeon
 xflag
 xhi
 xHost
+Xia
 Xiaohu
 Xiaowang
 Xie
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.
 
diff --git a/examples/PACKAGES/cgsdk/README b/examples/PACKAGES/cgspica/README
similarity index 60%
rename from examples/PACKAGES/cgsdk/README
rename to examples/PACKAGES/cgspica/README
index 09b9b0a8ea..448bdda2a7 100644
--- a/examples/PACKAGES/cgsdk/README
+++ b/examples/PACKAGES/cgspica/README
@@ -1,7 +1,8 @@
-LAMMPS CG-SDK example problems
+LAMMPS CG-SPICA example problems
 
-Each of these sub-directories contains a sample problem for the SDK
-coarse grained MD potentials that you can run with LAMMPS.
+Each of these sub-directories contains a sample problem for 
+the SPICA (formerly called SDK) coarse grained MD potentials 
+that you can run with LAMMPS.
 
 These are the two sample systems
 
@@ -9,11 +10,11 @@ peg-verlet:	coarse grained PEG surfactant/water mixture lamella
 		verlet version
 		this example uses the plain LJ term only, no charges.
 		two variants are provided regular harmonic angles and
-		the SDK variant that includes 1-3 LJ repulsion.
+		the SPICA variant that includes 1-3 LJ repulsion.
 
 sds-monolayer:  coarse grained SDS surfactant monolayers at water/vapor
 		interface.
-		this example uses the SDK LJ term with coulomb and shows
+		this example uses the SPICA LJ term with coulomb and shows
 		how to use the combined coulomb style vs. hybrid/overlay
 		with possible optimizations due to the small number of
 		charged particles in this system
diff --git a/examples/PACKAGES/cgsdk/peg-verlet/data.pegc12e8.gz b/examples/PACKAGES/cgspica/peg-verlet/data.pegc12e8.gz
similarity index 100%
rename from examples/PACKAGES/cgsdk/peg-verlet/data.pegc12e8.gz
rename to examples/PACKAGES/cgspica/peg-verlet/data.pegc12e8.gz
diff --git a/examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8 b/examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8
similarity index 93%
rename from examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8
rename to examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8
index b8e71b849f..037c1334a7 100644
--- a/examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8
+++ b/examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8
@@ -9,7 +9,7 @@ atom_style	angle
 processors * * 1
 
 # read topology and force field
-pair_style	lj/sdk 15.0
+pair_style	lj/sdk 15.0 # compatible with "lj/spica"
 bond_style	harmonic
 angle_style	harmonic
 special_bonds	lj/coul 0.0 0.0 1.0
diff --git a/examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8-angle b/examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8-angle
similarity index 87%
rename from examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8-angle
rename to examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8-angle
index 32773f4950..35b5fcdeb7 100644
--- a/examples/PACKAGES/cgsdk/peg-verlet/in.pegc12e8-angle
+++ b/examples/PACKAGES/cgspica/peg-verlet/in.pegc12e8-angle
@@ -9,9 +9,9 @@ atom_style	angle
 processors * * 1
 
 # read topology and force field
-pair_style	lj/sdk 15.0
+pair_style	lj/sdk 15.0 # compatible with "lj/spica"
 bond_style	harmonic
-angle_style	sdk
+angle_style	sdk # compatible with "spica"
 special_bonds	lj/coul 0.0 0.0 1.0
 
 read_data	data.pegc12e8.gz
diff --git a/examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1 b/examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1
similarity index 100%
rename from examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1
rename to examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8-angle.g++.1
diff --git a/examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4 b/examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4
similarity index 100%
rename from examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4
rename to examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8-angle.g++.4
diff --git a/examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.1 b/examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8.g++.1
similarity index 100%
rename from examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.1
rename to examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8.g++.1
diff --git a/examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.4 b/examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8.g++.4
similarity index 100%
rename from examples/PACKAGES/cgsdk/peg-verlet/log.27Nov18.pegc12e8.g++.4
rename to examples/PACKAGES/cgspica/peg-verlet/log.27Nov18.pegc12e8.g++.4
diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/data.sds.gz b/examples/PACKAGES/cgspica/sds-monolayer/data.sds.gz
similarity index 100%
rename from examples/PACKAGES/cgsdk/sds-monolayer/data.sds.gz
rename to examples/PACKAGES/cgspica/sds-monolayer/data.sds.gz
diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/in.sds-hybrid b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-hybrid
similarity index 91%
rename from examples/PACKAGES/cgsdk/sds-monolayer/in.sds-hybrid
rename to examples/PACKAGES/cgspica/sds-monolayer/in.sds-hybrid
index eb3eca9c96..9fc1416635 100644
--- a/examples/PACKAGES/cgsdk/sds-monolayer/in.sds-hybrid
+++ b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-hybrid
@@ -5,9 +5,9 @@ dimension       3
 atom_style      full
 processors  * * 1
 
-pair_style hybrid/overlay  lj/sdk 15.0  coul/long 26.5
+pair_style hybrid/overlay  lj/sdk 15.0  coul/long 26.5 # "lj/sdk" is compatible with "lj/spica"
 bond_style      harmonic
-angle_style     sdk
+angle_style     sdk # compatible with "spica"
 special_bonds   lj/coul 0.0 0.0 1.0
 
 read_data       data.sds.gz
diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/in.sds-regular b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular
similarity index 91%
rename from examples/PACKAGES/cgsdk/sds-monolayer/in.sds-regular
rename to examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular
index 217c15697e..e64882aaa0 100644
--- a/examples/PACKAGES/cgsdk/sds-monolayer/in.sds-regular
+++ b/examples/PACKAGES/cgspica/sds-monolayer/in.sds-regular
@@ -5,9 +5,9 @@ dimension       3
 atom_style      full
 processors  * * 1
 
-pair_style lj/sdk/coul/long 15.0
+pair_style lj/sdk/coul/long 15.0 # compatible with "lj/spica/coul/long"
 bond_style      harmonic
-angle_style     sdk
+angle_style     sdk # compatible with "spica"
 special_bonds   lj/coul 0.0 0.0 1.0
 
 read_data       data.sds.gz
diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.1 b/examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-hybrid.g++.1
similarity index 100%
rename from examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.1
rename to examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-hybrid.g++.1
diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.4 b/examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-hybrid.g++.4
similarity index 100%
rename from examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-hybrid.g++.4
rename to examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-hybrid.g++.4
diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.1 b/examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-regular.g++.1
similarity index 100%
rename from examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.1
rename to examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-regular.g++.1
diff --git a/examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.4 b/examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-regular.g++.4
similarity index 100%
rename from examples/PACKAGES/cgsdk/sds-monolayer/log.27Nov18.sds-regular.g++.4
rename to examples/PACKAGES/cgspica/sds-monolayer/log.27Nov18.sds-regular.g++.4
diff --git a/examples/PACKAGES/srp_react/README b/examples/PACKAGES/srp_react/README
new file mode 100644
index 0000000000..acd15581c2
--- /dev/null
+++ b/examples/PACKAGES/srp_react/README
@@ -0,0 +1,16 @@
+This directory contains an input script for performing 
+simulations with the srp/react pair style. The pair style
+srp/react interfaces fix bond/break and fix bond/create commands
+with the segmental repulsive potential. This is useful in simulating 
+reactions with soft potentials such as DPD where minimizing 
+topological violations is important.
+
+The input script in.srp_react is an example of a simulation of
+a degrading nanogel particle. An initial equilibrated structure
+of a nanogel particle (prior to degradation) is read from the 
+restart file. The degradation reaction is simulated via 
+the fix bond/break command. The simulation will generate the 
+file bonds_broken.txt containing the number of bonds 
+broken and fraction of bonds intact over the simulation time. 
+For more details see the LAMMPS online documentation and the 
+paper: Palkar, V., & Kuksenok, O. (2022). JPC B, 126, 336.
diff --git a/examples/PACKAGES/srp_react/gel_equil.dat b/examples/PACKAGES/srp_react/gel_equil.dat
new file mode 100644
index 0000000000..2810b3e88f
--- /dev/null
+++ b/examples/PACKAGES/srp_react/gel_equil.dat
@@ -0,0 +1,22959 @@
+LAMMPS data file via write_data, version 23 Jun 2022, timestep = 100000
+
+11017 atoms
+6 atom types
+892 bonds
+2 bond types
+
+0 15 xlo xhi
+0 15 ylo yhi
+0 15 zlo zhi
+
+Masses
+
+1 1
+2 1
+3 1
+4 1
+5 1
+6 1
+
+Bond Coeffs # harmonic
+
+1 500 0.7
+2 500 0.7
+
+Atoms # molecular
+
+3219 0 5 1.5005152028734012 0.5011364106673206 0.2656058939414602 0 0 1
+7899 0 5 1.873972462657195 0.5245856049803095 0.022037513075714443 1 1 -2
+5762 0 5 2.2443993617410314 0.13004729397394033 0.46822806718201093 1 1 0
+8458 0 5 2.808587147924791 0.4715466695566604 0.524827158633283 2 1 1
+6738 0 5 3.458421236793845 0.5555112144892218 0.1210724034170614 1 0 1
+8269 0 5 4.20805662626085 0.19300434177544545 0.6810891498997496 1 0 1
+3777 0 5 4.960191961793781 0.4469516722632163 0.04856537035763211 1 2 -1
+4385 0 5 5.658254046818459 0.2737968300186665 0.6879426463492988 -1 1 2
+1392 0 5 6.268347270596708 0.5577038146905352 0.1810914458158609 1 1 -1
+10017 0 5 7.591038028702929 0.275989443369413 0.32138036854913415 0 -2 1
+6287 0 5 8.212592205045159 0.42225179623982767 0.14546051411282387 -2 0 4
+6309 0 5 9.35261437338795 0.22709690439889416 0.7461467800277126 -2 1 2
+9127 0 5 9.718718176668961 0.30744077177649454 0.21034224389153003 1 -1 -2
+9105 0 5 10.28385034238194 0.005462995749118153 0.5642497751418494 -2 2 1
+6330 0 5 11.025362345587864 0.22679342494519958 0.17769906179027134 -1 2 5
+1715 0 5 12.254908748050559 0.5305101186951888 0.2516495130178333 -1 -3 0
+8607 0 5 11.986465444147205 0.09007394677434713 0.2014906809278092 -3 -1 0
+9823 0 5 12.851769244756165 0.5856383576235848 0.7306022712509448 -1 0 1
+5729 0 5 13.07706822679925 0.5834089918568681 0.02541658755551834 -1 0 3
+4599 0 5 14.3006432981395 0.4795454649934476 0.0718057353930579 1 1 1
+6194 0 5 0.8332134066256138 0.8303212635125409 0.1752446964226246 -1 1 4
+4860 0 5 0.6598577611886791 0.8647132351499043 0.6502557765360423 -1 1 0
+4417 0 5 2.406637337264863 1.0345440775024972 0.7378486222457168 2 1 1
+6428 0 5 3.2529970037309384 1.0046340888762328 0.7149294237863164 2 2 -1
+1540 0 5 3.835054771328771 1.2767902763979244 0.3049539946417776 -2 -2 1
+1948 0 5 4.562821198897361 0.933518777341796 0.1949022634259638 3 1 1
+1986 0 5 5.3651121669284585 1.1838967853624456 0.1468474622255445 2 -2 2
+8283 0 5 5.927484096974077 0.9985334834777598 0.12372134548723296 -2 1 0
+3684 0 5 6.7490160833191615 0.9699085931056187 0.17331641863113223 2 2 1
+9590 0 5 7.167770555388041 0.6569274905142333 0.5469993815043097 2 0 0
+1941 0 5 7.569675501071159 1.227918599890307 0.12038702602212172 0 -1 0
+3885 0 5 8.438206573249012 0.7653654008240195 0.5239458288207297 4 1 1
+5638 0 5 8.999409285814304 0.8407401901100955 0.46723866794196206 1 0 3
+3771 0 5 9.496268081330884 0.6598588623393987 0.0010826952732490014 -1 -1 2
+3491 0 5 10.018834307236057 1.2121955216878533 0.14972071285722133 2 2 1
+8615 0 5 10.321752687469232 0.7770923024054912 0.03130372322116415 1 -1 3
+9455 0 5 11.058629868457551 0.7728107432079548 0.5639552271817185 -2 0 0
+8621 0 5 11.41108054656954 1.068871526570746 0.06042087920021335 -2 -1 1
+3510 0 5 11.84810049098792 1.2828230014620252 0.073218638098472 2 3 2
+1919 0 5 13.632820944517443 0.7716189516750823 0.5651949840092972 1 -1 0
+7540 0 5 13.814436807516126 0.8121225163803308 0.04664657312441694 -3 1 -1
+3548 0 5 14.67362541674211 0.7294097069074191 0.6402123789066153 0 1 1
+7642 0 5 0.15498947012968745 1.306617012067068 0.08604750076552076 0 0 2
+4021 0 5 1.1370305898186113 1.6023621544421545 0.46489593446790733 -1 1 2
+7318 0 5 1.586127738226952 1.3605435075593517 0.5541483422894942 -1 0 0
+3332 0 5 2.4075713904241596 1.7983920882850717 0.3446492533132609 1 -2 1
+7913 0 5 3.190863968265804 1.4864046228632446 0.6987434461690037 -3 1 -2
+2207 0 5 2.913611291121334 1.6925084883908734 0.04536295328593809 -1 2 0
+2401 0 5 4.1109875214916665 1.8212056531798784 0.6529857783439884 0 4 2
+7285 0 5 4.814744968612088 1.7663526393285722 0.42019090914964863 2 0 1
+3494 0 5 5.701917886844662 1.7259684713138856 0.556767057107225 1 1 -3
+5851 0 5 6.176321001798414 1.7222250496650415 0.019388347783101546 -1 -1 -2
+9712 0 5 6.860729229328814 1.3691081041383686 0.04042150274484513 1 2 1
+2311 0 5 8.168908162069638 1.5153628308953118 0.1792539201507402 0 -1 1
+6470 0 5 8.826758883537622 1.924234448092612 0.19790708602425922 1 -2 0
+6510 0 5 9.654617248315517 1.6396501022244974 0.6266699591933225 -1 0 3
+5738 0 5 9.146155773343365 1.526805962684075 0.06234701295315581 0 -1 -1
+8870 0 5 10.744767495416498 1.4838564837678523 0.051494504729941326 1 1 -1
+3013 0 5 12.054576498788855 1.4221690251502668 0.5864630002445935 -1 0 -4
+1556 0 5 12.721484669241091 1.3122302641102663 0.29769992970150366 -1 2 -2
+5225 0 5 12.796818664047938 1.868078630212416 0.5782021906586708 2 0 0
+2286 0 5 13.44537650836896 1.5494601305761893 0.002587977119796747 -3 1 2
+9118 0 5 13.737908576433412 1.4828136423677944 0.4483827970604815 -5 -1 3
+1041 0 5 14.159472533725708 1.3451752236256158 0.544215261045704 -2 6 -2
+3054 0 5 14.513459655693726 1.8371445429573927 0.7043708721766369 1 1 4
+3949 0 5 14.526955469377443 1.859123310581767 0.01378415725212001 -2 2 -3
+9181 0 5 0.26531792495243817 1.995263112322859 0.3070547144200816 0 -1 -1
+7252 0 5 0.8689576372283688 2.50996663500444 0.39110225198207793 0 3 0
+1443 0 5 1.665516141877825 2.2543260777589538 0.19046400607014075 1 0 -1
+1060 0 5 2.942664218658564 2.377937057232967 0.595301585592033 3 -1 -1
+9408 0 5 3.5568199772671942 2.091065835618609 0.2753439333187316 2 1 -2
+5567 0 5 4.363920497376574 2.4005054233323873 0.3154844902263138 1 -1 -1
+3001 0 5 5.41383504074269 2.034247757274062 0.11046042023907085 3 -1 0
+9184 0 5 6.007937295389244 2.259691191709814 0.5517970266106949 -2 -3 1
+1412 0 5 6.639523871635944 2.0200493887211923 0.4797072249799933 2 1 1
+2087 0 5 7.421917465944937 1.9869965858720036 0.1810184836373795 0 -1 0
+2776 0 5 8.027362490241648 2.352264298304002 0.36253219246091206 1 3 -1
+8136 0 5 8.695174817851703 2.542222613748297 0.3010393064940714 0 0 -1
+8087 0 5 9.491803308608814 2.3167791368187345 0.41353915331491187 1 -4 0
+6543 0 5 10.423929789784363 2.178035450230482 0.5864823177824507 0 1 -2
+5816 0 5 10.168890941469822 2.0796758847137875 0.05262535819590262 0 -2 1
+2654 0 5 10.45947507843261 2.5588283498844877 0.07494175406046466 -2 3 0
+2266 0 5 11.179693312488991 2.012114467131148 0.4212658511611115 -1 3 2
+3866 0 5 11.488702862912966 2.457120542927087 0.6634975120139797 -1 1 0
+9811 0 5 12.098181039509825 2.2413177731726606 0.059217718954721374 -1 0 3
+4187 0 5 11.948664634365986 2.190853529071208 0.44012079539585347 2 -1 1
+1247 0 5 12.85283212408361 2.5255733174776207 0.23587477847060853 -1 0 0
+9274 0 5 13.519859869254816 2.296907076250602 0.7137592094999159 1 1 0
+9114 0 5 13.7976593079381 2.1139153074109736 0.23071850050071743 2 -2 3
+3509 0 5 14.173320392310679 2.571852282508314 0.5416579846286325 1 2 -3
+4897 0 5 0.03790311202873993 3.2280698407087756 0.4063213754413215 1 -1 -2
+7697 0 5 0.15369275746209568 2.738212703839313 0.7223752004254458 1 1 3
+8335 0 5 0.734189371022255 3.212584903378818 0.6058369548104422 -1 -4 1
+9178 0 5 1.168855983430815 2.7905757749534383 0.29670521508586106 -1 -1 2
+2552 0 5 2.0838039067015504 2.8780955763638327 0.16045258515196334 0 0 0
+4722 0 5 2.367996433590477 2.697433821496813 0.716928005982516 -2 2 1
+1961 0 5 2.7455763179512966 3.0926861221848094 0.5247021448177 0 0 1
+9368 0 5 3.6532175478960665 2.9793524364388406 0.6376817997958752 -1 1 -1
+9846 0 5 3.448081822248639 2.887832543039504 0.16604972063822984 -1 0 -1
+6555 0 5 5.097743802296877 2.7055958337230206 0.5561339730673787 1 1 1
+4921 0 5 4.723959167005158 3.0237281096769832 0.09967452757419792 -2 2 2
+4683 0 5 5.886495899927977 2.9085574477379916 0.21704983394358243 -3 1 4
+1587 0 5 6.585780676550318 2.7439478860812154 0.5638517298878246 -2 2 0
+2340 0 5 7.519958664120449 3.2410863062868294 0.6601968003818329 -2 2 -1
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diff --git a/examples/PACKAGES/srp_react/in.srp_react b/examples/PACKAGES/srp_react/in.srp_react
new file mode 100644
index 0000000000..e63c13f7a7
--- /dev/null
+++ b/examples/PACKAGES/srp_react/in.srp_react
@@ -0,0 +1,95 @@
+## srp_react example script
+## Author: Vaibhav Palkar
+##
+## Simulates controlled degradation of a nanogel particle 
+## in a simulation box and prints statistics regarding
+## the fraction of bonds broken over time.
+
+variable       rseeddpd  equal  26817
+variable       rseedvel  equal  5991
+variable       breakstep equal  10
+variable       probbreak  equal 0.0009
+variable       rseedbreak equal 6777
+
+# simulation time 
+#***********************************************
+variable       mainsteps     equal  10000
+
+# simulation setup
+#***********************************************
+units          lj
+atom_style     molecular
+boundary       p  p  p
+bond_style     harmonic
+#lattice        fcc   3.0
+comm_modify    cutoff 4.0 vel yes
+
+# initial nanogel
+#***********************************************
+read_data   gel_equil.dat
+
+# define groups, create solvent atoms 
+#**************************************************
+group          Npoly         type   1 2 3 4
+group          water         type   5
+group          N_all         type   1 2 3 4 5
+
+# density check
+#***********************************************
+variable       N_atoms  equal  count(all)
+variable       tdens equal count(all)/vol
+print          "The system density is now ${tdens}"
+
+# bond break settings
+# #***********************************************
+fix            break  N_all     bond/break  ${breakstep}   2   0  prob   ${probbreak}    ${rseedbreak}
+
+# interaction parameter setting
+#***********************************************
+mass             *   1.0
+bond_coeff       *   500.0   0.70
+special_bonds  lj   1  1  1
+newton         on
+
+pair_style     hybrid dpd  1.0  1.0  ${rseeddpd} srp/react 0.8 * mid break
+#***********************************************
+pair_coeff     *5     *5   dpd   78.000    4.5   1.0
+pair_coeff     *4      5   dpd   79.500    4.5   1.0
+pair_coeff     *5      6   none
+pair_coeff      6      6   srp/react   80.00 0.800
+
+# initial velocity
+#***********************************************
+velocity       all create 1.0 ${rseedvel} dist gaussian mom yes
+
+# integrator control
+#***********************************************
+neighbor       0.3 bin
+neigh_modify   every 1 delay 5 check  no
+timestep       0.02
+
+# Access variables of fix bond/break
+#**********************************************
+variable      Nbreak    equal  f_break[2]   # Number of bonds broken
+variable      TIME      equal  time
+
+# ensemble setting
+#***********************************************
+fix            1  all  nve
+
+# print bonds breaking stats
+# ***********************************************
+variable TotBreak equal 100 # total breakable bonds in current system
+fix print_bonds_broken all print 100 "${TIME} ${Nbreak} $((v_TotBreak-v_Nbreak)/v_TotBreak)" file bonds_broken.txt screen no title "time bonds_broken fraction_bonds_intact"
+
+# thermo output
+#***********************************************
+thermo         100
+thermo_style   custom step temp pe ke etotal epair
+thermo_modify  flush  yes  norm  no
+
+reset_timestep 0
+#dump          1 Npoly   custom 5000 traj.lammpstrj id type x y z
+#*********************************************
+run           ${mainsteps}
+#***********************************************
diff --git a/examples/README b/examples/README
index ac3fa4ecc2..8f4cb0bd75 100644
--- a/examples/README
+++ b/examples/README
@@ -59,6 +59,7 @@ sub-directories:
 
 accelerate: use of all the various accelerator packages
 airebo:   polyethylene with AIREBO potential
+amoeba:   small water and bio models with AMOEBA and HIPPO potentials
 atm:      Axilrod-Teller-Muto potential
 balance:  dynamic load balancing, 2d system
 body:     body particles, 2d system
diff --git a/examples/amoeba/README b/examples/amoeba/README
new file mode 100644
index 0000000000..969ecf4e22
--- /dev/null
+++ b/examples/amoeba/README
@@ -0,0 +1,24 @@
+Data files in this directory were created using the
+tools/tinker/tinker2lmp.py script as follows:
+
+** water_dimer:
+
+% python tinker2lmp.py -xyz water_dimer.xyz -amoeba amoeba_water.prm -data data.water_dimer.amoeba
+
+% python tinker2lmp.py -xyz water_dimer.xyz -hippo hippo_water.prm -data data.water_dimer.hippo
+
+** water_hexamer:
+
+% python tinker2lmp.py -xyz water_hexamer.xyz -amoeba amoeba_water.prm -data data.water_hexamer.amoeba
+
+% python tinker2lmp.py -xyz water_hexamer.xyz -hippo hippo_water.prm -data data.water_hexamer.hippo
+
+** water_box:
+
+% python tinker2lmp.py -xyz water_box.xyz -amoeba amoeba_water.prm -data data.water_box.amoeba -pbc 18.643 18.643 18.643
+
+% python tinker2lmp.py -xyz water_box.xyz -hippo hippo_water.prm -data data.water_box.hippo -pbc 18.643 18.643 18.643
+
+** ubiquitin:
+
+% python tinker2lmp.py -xyz ubiquitin.xyz -amoeba amoeba_ubiquitin.prm -data data.ubiquitin -pbc 54.99 41.91 41.91 -bitorsion bitorsion.ubiquitin.data
diff --git a/examples/amoeba/amoeba_ubiquitin.key b/examples/amoeba/amoeba_ubiquitin.key
new file mode 100644
index 0000000000..2870d071d4
--- /dev/null
+++ b/examples/amoeba/amoeba_ubiquitin.key
@@ -0,0 +1,18 @@
+!! DATE: 2022-07-05  UNITS: real
+parameters    ./amoeba.prm
+verbose
+neighbor-list
+tau-temperature                 1.0
+tau-pressure                    2.0
+a-axis                        54.99
+b-axis                        41.91
+c-axis                        41.91
+vdw-cutoff                     12.0
+ewald
+ewald-alpha 0.4
+pewald-alpha 0.5
+ewald-cutoff                    7.0
+#pme-grid                   60 45 45
+pme-grid                   60 48 48
+pme-order                         5
+polar-eps                   0.00001
diff --git a/examples/amoeba/amoeba_ubiquitin.prm b/examples/amoeba/amoeba_ubiquitin.prm
new file mode 100644
index 0000000000..79cd9e37df
--- /dev/null
+++ b/examples/amoeba/amoeba_ubiquitin.prm
@@ -0,0 +1,11584 @@
+!! DATE: 2022-07-05  UNITS: real
+
+      ##############################
+      ##                          ##
+      ##  Force Field Definition  ##
+      ##                          ##
+      ##############################
+
+
+forcefield              AMOEBA-BIO-2009
+
+bond-cubic              -2.55
+bond-quartic            3.793125
+angle-cubic             -0.014
+angle-quartic           0.000056
+angle-pentic            -0.0000007
+angle-sextic            0.000000022
+opbendtype              ALLINGER
+opbend-cubic            -0.014
+opbend-quartic          0.000056
+opbend-pentic           -0.0000007
+opbend-sextic           0.000000022
+torsionunit             0.5
+vdwtype                 BUFFERED-14-7
+radiusrule              CUBIC-MEAN
+radiustype              R-MIN
+radiussize              DIAMETER
+epsilonrule             HHG
+dielectric              1.0
+polarization            MUTUAL
+vdw-12-scale            0.0
+vdw-13-scale            0.0
+vdw-14-scale            1.0
+vdw-15-scale            1.0
+mpole-12-scale          0.0
+mpole-13-scale          0.0
+mpole-14-scale          0.4
+mpole-15-scale          1.0
+polar-12-scale          0.0
+polar-13-scale          0.0
+polar-14-scale          1.0
+polar-15-scale          1.0
+polar-12-intra          0.0
+polar-13-intra          0.0
+polar-14-intra          0.5
+polar-15-intra          1.0
+direct-11-scale         0.0
+direct-12-scale         1.0
+direct-13-scale         1.0
+direct-14-scale         1.0
+mutual-11-scale         1.0
+mutual-12-scale         1.0
+mutual-13-scale         1.0
+mutual-14-scale         1.0
+
+
+      #############################
+      ##                         ##
+      ##  Literature References  ##
+      ##                         ##
+      #############################
+
+
+This file contains the 2009 AMOEBA biopolymer force field, with updates
+to the original AMOEBA protein parameters made during Fall 2009, and a
+beta version of AMOEBA nucleic acid parameters due to Chuanjie Wu
+
+Y. Shi, Z. Xia, J. Zhang, R. Best, J. W. Ponder and P. Ren, "The Polarizable
+Atomic Multipole-Based AMOEBA Force Field for Proteins", J. Chem. Theory
+Comput., 9, 4046-4063 (2013)
+
+P. Ren, C. Wu and J. W. Ponder, "Polarizable Atomic Multipole-Based
+Molecular Mechanics for Organic Molecules", J. Chem. Theory Comput.,
+7, 3143-3161 (2011)
+
+J. C. Wu, J.-P. Piquemal, R. Chaudret, P. Reinhardt and P. Ren,
+"Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using
+the AMOEBA Force Field", J. Chem. Theory Comput., 6, 2059-2070 (2010)
+
+A. Grossfield, P. Ren, J. W. Ponder, "Ion Solvation Thermodynamics from
+Simulation with a Polarizable Force Field", J. Am. Chem. Soc., 125,
+15671-15682 (2003)
+
+P. Ren and J. W. Ponder, "Polarizable Atomic Multipole Water Model for
+Molecular Mechanics Simulation", J. Phys. Chem. B, 107, 5933-5947 (2003)
+
+Monovalent ion parameters taken from Zhi Wang, Ph.D. thesis, Department
+of Chemistry, Washington University in St. Louis, May 2018; available
+from https://dasher.wustl.edu/ponder/
+
+
+   ###############################################
+   ##                                           ##
+   ##  AMOEBA Protein Force Field Atom Classes  ##
+   ##                                           ##
+   ##   1  Backbone Amide Nitrogen              ##
+   ##   2  Glycine Alpha Carbon                 ##
+   ##   3  Backbone Carbonyl Carbon             ##
+   ##   4  Amide or Guanidinium Hydrogen        ##
+   ##   5  Amide Carbonyl Oxygen                ##
+   ##   6  Methine Hydrogen                     ##
+   ##   7  Methine Carbon                       ##
+   ##   8  Methyl or Methylene Carbon           ##
+   ##   9  Methyl or Methylene Hydrogen         ##
+   ##  10  Hydroxyl Oxygen                      ##
+   ##  11  Hydroxyl Hydrogen                    ##
+   ##  12  Sulfide or Disulfide Sulfur          ##
+   ##  13  Sulfhydryl Hydrogen                  ##
+   ##  14  Thiolate Sulfur                      ##
+   ##  15  Proline Backbone Nitrogen            ##
+   ##  16  Proline Ring Methylene Carbon        ##
+   ##  17  Phenyl Carbon                        ##
+   ##  18  Phenyl Hydrogen                      ##
+   ##  19  Phenolic Oxygen                      ##
+   ##  20  Phenolic Hydrogen                    ##
+   ##  21  Phenoxide Oxygen                     ##
+   ##  22  Indole Carbon                        ##
+   ##  23  Indole CH Hydrogen                   ##
+   ##  24  Imidazole or Indole NH Nitrogen      ##
+   ##  25  Imidazole or Indole NH Hydrogen      ##
+   ##  26  Imidazole C=C Carbon                 ##
+   ##  27  Imidazole CH Hydrogen                ##
+   ##  28  Imidazole N=C-N Carbon               ##
+   ##  29  Imidazole C=N Nitrogen               ##
+   ##  30  Carboxylate Carbon                   ##
+   ##  31  Carboxylate Oxygen                   ##
+   ##  32  Carboxylic Acid Carbonyl Oxygen      ##
+   ##  33  Carboxylic Acid Hydroxyl Oxygen      ##
+   ##  34  Carboxylic Acid Hydrogen             ##
+   ##  35  Amine or Ammonium Nitrogen           ##
+   ##  36  Ammonium Hydrogen                    ##
+   ##  37  Amine Hydrogen                       ##
+   ##  38  Guanidinium Hydrogen                 ##
+   ##  39  Guanidinium Carbon                   ##
+   ##  40  Acetyl or NMe Methyl Carbon          ##
+   ##  41  N-Terminal Ammonium Nitrogen         ##
+   ##  42  N-Terminal Ammonium Hydrogen         ##
+   ##                                           ##
+   ###############################################
+
+
+      #############################
+      ##                         ##
+      ##  Atom Type Definitions  ##
+      ##                         ##
+      #############################
+
+
+atom          1    1    N     "Glycine N"                    7    14.003    3
+atom          2    2    CA    "Glycine CA"                   6    12.000    4
+atom          3    3    C     "Glycine C"                    6    12.000    3
+atom          4    4    HN    "Glycine HN"                   1     1.008    1
+atom          5    5    O     "Glycine O"                    8    15.995    1
+atom          6    6    H     "Glycine HA"                   1     1.008    1
+atom          7    1    N     "Alanine N"                    7    14.003    3
+atom          8    7    CA    "Alanine CA"                   6    12.000    4
+atom          9    3    C     "Alanine C"                    6    12.000    3
+atom         10    4    HN    "Alanine HN"                   1     1.008    1
+atom         11    5    O     "Alanine O"                    8    15.995    1
+atom         12    6    H     "Alanine HA"                   1     1.008    1
+atom         13    8    C     "Alanine CB"                   6    12.000    4
+atom         14    9    H     "Alanine HB"                   1     1.008    1
+atom         15    7    C     "Valine CB"                    6    12.000    4
+atom         16    6    H     "Valine HB"                    1     1.008    1
+atom         17    8    C     "Valine CG"                    6    12.000    4
+atom         18    9    H     "Valine HG"                    1     1.008    1
+atom         19    8    C     "Leucine CB"                   6    12.000    4
+atom         20    9    H     "Leucine HB"                   1     1.008    1
+atom         21    7    C     "Leucine CG"                   6    12.000    4
+atom         22    6    H     "Leucine HG"                   1     1.008    1
+atom         23    8    C     "Leucine CD"                   6    12.000    4
+atom         24    9    H     "Leucine HD"                   1     1.008    1
+atom         25    7    C     "Isoleucine CB"                6    12.000    4
+atom         26    6    H     "Isoleucine HB"                1     1.008    1
+atom         27    8    C     "Isoleucine CG"                6    12.000    4
+atom         28    9    H     "Isoleucine HG"                1     1.008    1
+atom         29    8    C     "Isoleucine CG"                6    12.000    4
+atom         30    9    H     "Isoleucine HG"                1     1.008    1
+atom         31    8    C     "Isoleucine CD"                6    12.000    4
+atom         32    9    H     "Isoleucine HD"                1     1.008    1
+atom         33    7    CA    "Serine CA"                    6    12.000    4
+atom         34    8    C     "Serine CB"                    6    12.000    4
+atom         35    9    H     "Serine HB"                    1     1.008    1
+atom         36   10    OH    "Serine OG"                    8    15.995    2
+atom         37   11    HO    "Serine HG"                    1     1.008    1
+atom         38    7    C     "Threonine CB"                 6    12.000    4
+atom         39    6    H     "Threonine HB"                 1     1.008    1
+atom         40    8    C     "Threonine CG"                 6    12.000    4
+atom         41    9    H     "Threonine HG"                 1     1.008    1
+atom         42   10    OH    "Threonine O"                  8    15.995    2
+atom         43   11    HO    "Threonine H"                  1     1.008    1
+atom         44    7    CA    "Cysteine CA"                  6    12.000    4
+atom         45    8    C     "Cysteine CB"                  6    12.000    4
+atom         46    9    H     "Cysteine HB"                  1     1.008    1
+atom         47   12    SH    "Cysteine SG"                 16    31.972    2
+atom         48   13    HS    "Cysteine HG"                  1     1.008    1
+atom         49   12    SS    "Cystine SG"                  16    31.972    2
+atom         50    8    C     "Cysteine Anion CB"            6    12.000    4
+atom         51    9    H     "Cysteine Anion HB"            1     1.008    1
+atom         52   14    S     "Cysteine Anion S-"           16    31.972    1
+atom         53   15    N     "Proline N"                    7    14.003    3
+atom         54    7    CA    "Proline CA"                   6    12.000    4
+atom         55    3    C     "Proline C"                    6    12.000    3
+atom         56    5    O     "Proline O"                    8    15.995    1
+atom         57    6    H     "Proline HA"                   1     1.008    1
+atom         58   16    C     "Proline CB"                   6    12.000    4
+atom         59    9    H     "Proline HB"                   1     1.008    1
+atom         60   16    C     "Proline CG"                   6    12.000    4
+atom         61    9    H     "Proline HG"                   1     1.008    1
+atom         62   16    C     "Proline CD"                   6    12.000    4
+atom         63    6    H     "Proline HD"                   1     1.008    1
+atom         64    8    C     "Phenylalanine CB"             6    12.000    4
+atom         65    9    H     "Phenylalanine HB"             1     1.008    1
+atom         66   17    C     "Phenylalanine CG"             6    12.000    3
+atom         67   17    C     "Phenylalanine CD"             6    12.000    3
+atom         68   18    H     "Phenylalanine HD"             1     1.008    1
+atom         69   17    C     "Phenylalanine CE"             6    12.000    3
+atom         70   18    H     "Phenylalanine HE"             1     1.008    1
+atom         71   17    C     "Phenylalanine CZ"             6    12.000    3
+atom         72   18    H     "Phenylalanine HZ"             1     1.008    1
+atom         73    8    C     "Tyrosine CB"                  6    12.000    4
+atom         74    9    H     "Tyrosine HB"                  1     1.008    1
+atom         75   17    C     "Tyrosine CG"                  6    12.000    3
+atom         76   17    C     "Tyrosine CD"                  6    12.000    3
+atom         77   18    H     "Tyrosine HD"                  1     1.008    1
+atom         78   17    C     "Tyrosine CE"                  6    12.000    3
+atom         79   18    H     "Tyrosine HE"                  1     1.008    1
+atom         80   17    C     "Tyrosine CZ"                  6    12.000    3
+atom         81   19    OH    "Tyrosine OH"                  8    15.995    2
+atom         82   20    HO    "Tyrosine HH"                  1     1.008    1
+atom         83    8    C     "Tyrosine Anion CB"            6    12.000    4
+atom         84    9    H     "Tyrosine Anion HB"            1     1.008    1
+atom         85   17    C     "Tyrosine Anion CG"            6    12.000    3
+atom         86   17    C     "Tyrosine Anion CD"            6    12.000    3
+atom         87   18    H     "Tyrosine Anion HD"            1     1.008    1
+atom         88   17    C     "Tyrosine Anion CE"            6    12.000    3
+atom         89   18    H     "Tyrosine Anion HE"            1     1.008    1
+atom         90   17    C     "Tyrosine Anion CZ"            6    12.000    3
+atom         91   21    O-    "Tyrosine Anion O-"            8    15.995    1
+atom         92    8    C     "Tryptophan CB"                6    12.000    4
+atom         93    9    H     "Tryptophan HB"                1     1.008    1
+atom         94   22    C     "Tryptophan CG"                6    12.000    3
+atom         95   22    C     "Tryptophan CD1"               6    12.000    3
+atom         96   23    H     "Tryptophan HD1"               1     1.008    1
+atom         97   22    C     "Tryptophan CD2"               6    12.000    3
+atom         98   24    N     "Tryptophan NE1"               7    14.003    3
+atom         99   25    HN    "Tryptophan HE1"               1     1.008    1
+atom        100   22    C     "Tryptophan CE2"               6    12.000    3
+atom        101   22    C     "Tryptophan CE3"               6    12.000    3
+atom        102   23    H     "Tryptophan HE3"               1     1.008    1
+atom        103   22    C     "Tryptophan CZ2"               6    12.000    3
+atom        104   23    H     "Tryptophan HZ2"               1     1.008    1
+atom        105   22    C     "Tryptophan CZ3"               6    12.000    3
+atom        106   23    H     "Tryptophan HZ3"               1     1.008    1
+atom        107   22    C     "Tryptophan CH2"               6    12.000    3
+atom        108   23    H     "Tryptophan HH2"               1     1.008    1
+atom        109    8    C     "Histidine (+) CB"             6    12.000    4
+atom        110    9    H     "Histidine (+) HB"             1     1.008    1
+atom        111   26    C     "Histidine (+) CG"             6    12.000    3
+atom        112   24    N     "Histidine (+) ND1"            7    14.003    3
+atom        113   25    HN    "Histidine (+) HD1"            1     1.008    1
+atom        114   26    C     "Histidine (+) CD2"            6    12.000    3
+atom        115   27    H     "Histidine (+) HD2"            1     1.008    1
+atom        116   28    C     "Histidine (+) CE1"            6    12.000    3
+atom        117   27    H     "Histidine (+) HE1"            1     1.008    1
+atom        118   24    N     "Histidine (+) NE2"            7    14.003    3
+atom        119   25    HN    "Histidine (+) HE2"            1     1.008    1
+atom        120    8    C     "Histidine (HD) CB"            6    12.000    4
+atom        121    9    H     "Histidine (HD) HB"            1     1.008    1
+atom        122   26    C     "Histidine (HD) CG"            6    12.000    3
+atom        123   24    N     "Histidine (HD) ND1"           7    14.003    3
+atom        124   25    HN    "Histidine (HD) HD1"           1     1.008    1
+atom        125   26    C     "Histidine (HD) CD2"           6    12.000    3
+atom        126   27    H     "Histidine (HD) HD2"           1     1.008    1
+atom        127   28    C     "Histidine (HD) CE1"           6    12.000    3
+atom        128   27    H     "Histidine (HD) HE1"           1     1.008    1
+atom        129   29    N     "Histidine (HD) NE2"           7    14.003    2
+atom        130    8    C     "Histidine (HE) CB"            6    12.000    4
+atom        131    9    H     "Histidine (HE) HB"            1     1.008    1
+atom        132   26    C     "Histidine (HE) CG"            6    12.000    3
+atom        133   29    N     "Histidine (HE) ND1"           7    14.003    2
+atom        134   26    C     "Histidine (HE) CD2"           6    12.000    3
+atom        135   27    H     "Histidine (HE) HD2"           1     1.008    1
+atom        136   28    C     "Histidine (HE) CE1"           6    12.000    3
+atom        137   27    H     "Histidine (HE) HE1"           1     1.008    1
+atom        138   24    N     "Histidine (HE) NE2"           7    14.003    3
+atom        139   25    HN    "Histidine (HE) HE2"           1     1.008    1
+atom        140    8    C     "Aspartate CB"                 6    12.000    4
+atom        141    9    H     "Aspartate HB"                 1     1.008    1
+atom        142   30    C     "Aspartate CG"                 6    12.000    3
+atom        143   31    O     "Aspartate OD"                 8    15.995    1
+atom        144    8    C     "Aspartic Acid CB"             6    12.000    4
+atom        145    9    H     "Aspartic Acid HB"             1     1.008    1
+atom        146   30    C     "Aspartic Acid CG"             6    12.000    3
+atom        147   32    O     "Aspartic Acid OD1"            8    15.995    1
+atom        148   33    OH    "Aspartic Acid OD2"            8    15.995    2
+atom        149   34    HO    "Aspartic Acid HD2"            1     1.008    1
+atom        150    8    C     "Asparagine CB"                6    12.000    4
+atom        151    9    H     "Asparagine HB"                1     1.008    1
+atom        152    3    C     "Asparagine CG"                6    12.000    3
+atom        153    5    O     "Asparagine OD1"               8    15.995    1
+atom        154    1    N     "Asparagine ND2"               7    14.003    3
+atom        155    4    HN    "Asparagine HD2"               1     1.008    1
+atom        156    8    C     "Glutamate CB"                 6    12.000    4
+atom        157    9    H     "Glutamate HB"                 1     1.008    1
+atom        158    8    C     "Glutamate CG"                 6    12.000    4
+atom        159    9    H     "Glutamate HG"                 1     1.008    1
+atom        160   30    C     "Glutamate CD"                 6    12.000    3
+atom        161   31    O     "Glutamate OE"                 8    15.995    1
+atom        162    8    C     "Glutamic Acid CB"             6    12.000    4
+atom        163    9    H     "Glutamic Acid HB"             1     1.008    1
+atom        164    8    C     "Glutamic Acid CG"             6    12.000    4
+atom        165    9    H     "Glutamic Acid HG"             1     1.008    1
+atom        166   30    C     "Glutamic Acid CD"             6    12.000    3
+atom        167   32    O     "Glutamic Acid OE1"            8    15.995    1
+atom        168   33    OH    "Glutamic Acid OE2"            8    15.995    2
+atom        169   34    HO    "Glutamic Acid HE2"            1     1.008    1
+atom        170    8    C     "Glutamine CB"                 6    12.000    4
+atom        171    9    H     "Glutamine HB"                 1     1.008    1
+atom        172    8    C     "Glutamine CG"                 6    12.000    4
+atom        173    9    H     "Glutamine HG"                 1     1.008    1
+atom        174    3    C     "Glutamine CD"                 6    12.000    3
+atom        175    5    O     "Glutamine OE1"                8    15.995    1
+atom        176    1    N     "Glutamine NE2"                7    14.003    3
+atom        177    4    HN    "Glutamine HE2"                1     1.008    1
+atom        178    8    C     "Methionine CB"                6    12.000    4
+atom        179    9    H     "Methionine HB"                1     1.008    1
+atom        180    8    C     "Methionine CG"                6    12.000    4
+atom        181    9    H     "Methionine HG"                1     1.008    1
+atom        182   12    S     "Methionine SD"               16    31.972    2
+atom        183    8    C     "Methionine CE"                6    12.000    4
+atom        184    9    H     "Methionine HE"                1     1.008    1
+atom        185    8    C     "Lysine CB"                    6    12.000    4
+atom        186    9    H     "Lysine HB"                    1     1.008    1
+atom        187    8    C     "Lysine CG"                    6    12.000    4
+atom        188    9    H     "Lysine HG"                    1     1.008    1
+atom        189    8    C     "Lysine CD"                    6    12.000    4
+atom        190    9    H     "Lysine HD"                    1     1.008    1
+atom        191    8    C     "Lysine CE"                    6    12.000    4
+atom        192    9    H     "Lysine HE"                    1     1.008    1
+atom        193   35    N     "Lysine NZ"                    7    14.003    4
+atom        194   36    HN    "Lysine HN"                    1     1.008    1
+atom        195    8    C     "Lysine (Neutral) CB"          6    12.000    4
+atom        196    9    H     "Lysine (Neutral) HB"          1     1.008    1
+atom        197    8    C     "Lysine (Neutral) CG"          6    12.000    4
+atom        198    9    H     "Lysine (Neutral) HG"          1     1.008    1
+atom        199    8    C     "Lysine (Neutral) CD"          6    12.011    4
+atom        200    9    H     "Lysine (Neutral) HD"          1     1.008    1
+atom        201    8    C     "Lysine (Neutral) CE"          6    12.011    4
+atom        202    9    H     "Lysine (Neutral) HE"          1     1.008    1
+atom        203   35    N     "Lysine (Neutral) NZ"          7    14.007    3
+atom        204   37    HN    "Lysine (Neutral) HN"          1     1.008    1
+atom        205    8    C     "Arginine CB"                  6    12.000    4
+atom        206    9    H     "Arginine HB"                  1     1.008    1
+atom        207    8    C     "Arginine CG"                  6    12.000    4
+atom        208    9    H     "Arginine HG"                  1     1.008    1
+atom        209    8    C     "Arginine CD"                  6    12.000    4
+atom        210    9    H     "Arginine HD"                  1     1.008    1
+atom        211    1    N     "Arginine NE"                  7    14.003    3
+atom        212   38    HN    "Arginine HE"                  1     1.008    1
+atom        213   39    C     "Arginine CZ"                  6    12.000    3
+atom        214    1    N     "Arginine NH"                  7    14.003    3
+atom        215   38    HN    "Arginine HH"                  1     1.008    1
+atom        216    8    C     "Ornithine CB"                 6    12.000    4
+atom        217    9    H     "Ornithine HB"                 1     1.008    1
+atom        218    8    C     "Ornithine CG"                 6    12.000    4
+atom        219    9    H     "Ornithine HG"                 1     1.008    1
+atom        220    8    C     "Ornithine CD"                 6    12.000    4
+atom        221    9    H     "Ornithine HD"                 1     1.008    1
+atom        222   35    N     "Ornithine NE"                 7    14.003    4
+atom        223   36    HN    "Ornithine HE"                 1     1.008    1
+atom        224   40    C     "Acetyl Cap CH3"               6    12.000    4
+atom        225    6    H     "Acetyl Cap H3C"               1     1.008    1
+atom        226    3    C     "Acetyl Cap C"                 6    12.000    3
+atom        227    5    O     "Acetyl Cap O"                 8    15.995    1
+atom        228    1    N     "Amide Cap NH2"                7    14.003    3
+atom        229    4    HN    "Amide Cap H2N"                1     1.008    1
+atom        230    1    N     "N-MeAmide Cap N"              7    14.003    3
+atom        231    4    HN    "N-MeAmide Cap HN"             1     1.008    1
+atom        232   40    C     "N-MeAmide Cap CH3"            6    12.000    4
+atom        233    6    H     "N-MeAmide Cap H3C"            1     1.008    1
+atom        234   41    N     "N-Terminal NH3+"              7    14.003    4
+atom        235   42    H     "N-Terminal H3N+"              1     1.008    1
+atom        236   35    N     "N-Terminal NH2"               7    14.003    3
+atom        237   37    H     "N-Terminal H2N"               1     1.008    1
+atom        238   30    C     "C-Terminal COO-"              6    12.000    3
+atom        239   31    O     "C-Terminal COO-"              8    15.995    1
+atom        240   30    C     "C-Terminal COOH"              6    12.000    3
+atom        241   32    O     "C-Terminal COOH"              8    15.995    1
+atom        242   33    OH    "C-Terminal COOH"              8    15.995    2
+atom        243   34    HO    "C-Terminal COOH"              1     1.008    1
+atom        244   41    N     "N-Terminal PRO NH2+"          7    14.003    4
+atom        245   42    HN    "N-Terminal PRO H2N+"          1     1.008    1
+atom        246    7    CA    "N-Terminal PRO CA"            6    12.000    4
+atom        247    3    C     "N-Terminal PRO C"             6    12.000    3
+atom        248    5    O     "N-Terminal PRO O"             8    15.995    1
+atom        249    6    H     "N-Terminal PRO HA"            1     1.008    1
+atom        250   16    C     "N-Terminal PRO CD"            6    12.000    4
+atom        251    6    H     "N-Terminal PRO HD"            1     1.008    1
+atom        252   43    N*    "Adenine N9"                   7    14.007    3
+atom        253   44    CB    "Adenine C4"                   6    12.011    3
+atom        254   44    CB    "Adenine C5"                   6    12.011    3
+atom        255   45    NB    "Adenine N7"                   7    14.007    2
+atom        256   46    CK    "Adenine C8"                   6    12.011    3
+atom        257   47    NC    "Adenine N3"                   7    14.007    2
+atom        258   48    CQ    "Adenine C2"                   6    12.011    3
+atom        259   47    NC    "Adenine N1"                   7    14.007    2
+atom        260   49    CA    "Adenine C6"                   6    12.011    3
+atom        261   50    H5    "Adenine H2"                   1     1.008    1
+atom        262   51    N2    "Adenine N6"                   7    14.007    3
+atom        263   52    H     "Adenine H61"                  1     1.008    1
+atom        264   52    H     "Adenine H62"                  1     1.008    1
+atom        265   50    H5    "Adenine H8"                   1     1.008    1
+atom        266   43    N*    "Cytosine N1"                  7    14.007    3
+atom        267   53    C     "Cytosine C2"                  6    12.011    3
+atom        268   47    NC    "Cytosine N3"                  7    14.007    2
+atom        269   49    CA    "Cytosine C4"                  6    12.011    3
+atom        270   54    CM    "Cytosine C5"                  6    12.011    3
+atom        271   54    CM    "Cytosine C6"                  6    12.011    3
+atom        272   55    O     "Cytosine O2"                  8    15.999    1
+atom        273   51    N2    "Cytosine N4"                  7    14.007    3
+atom        274   52    H     "Cytosine H41"                 1     1.008    1
+atom        275   52    H     "Cytosine H42"                 1     1.008    1
+atom        276   56    HA    "Cytosine H5"                  1     1.008    1
+atom        277   57    H4    "Cytosine H6"                  1     1.008    1
+atom        278   43    N*    "Guanine N9"                   7    14.007    3
+atom        279   44    CB    "Guanine C4"                   6    12.011    3
+atom        280   44    CB    "Guanine C5"                   6    12.011    3
+atom        281   45    NB    "Guanine N7"                   7    14.007    2
+atom        282   46    CK    "Guanine C8"                   6    12.011    3
+atom        283   47    NC    "Guanine N3"                   7    14.007    2
+atom        284   49    CA    "Guanine C2"                   6    12.011    3
+atom        285   58    NA    "Guanine N1"                   7    14.007    3
+atom        286   53    C     "Guanine C6"                   6    12.011    3
+atom        287   59    H     "Guanine H1"                   1     1.008    1
+atom        288   51    N2    "Guanine N2"                   7    14.007    3
+atom        289   52    H     "Guanine H21"                  1     1.008    1
+atom        290   52    H     "Guanine H22"                  1     1.008    1
+atom        291   55    O     "Guanine O6"                   8    15.999    1
+atom        292   50    H5    "Guanine H8"                   1     1.008    1
+atom        293   43    N*    "Thymine N1"                   7    14.007    3
+atom        294   53    C     "Thymine C2"                   6    12.011    3
+atom        295   58    NA    "Thymine N3"                   7    14.007    3
+atom        296   53    C     "Thymine C4"                   6    12.011    3
+atom        297   54    CM    "Thymine C5"                   6    12.011    3
+atom        298   54    CM    "Thymine C6"                   6    12.011    3
+atom        299   55    O     "Thymine O2"                   8    15.999    1
+atom        300   59    H     "Thymine H3"                   1     1.008    1
+atom        301   55    O     "Thymine O4"                   8    15.999    1
+atom        302   60    CT    "Thymine C7"                   6    12.011    4
+atom        303   61    HC    "Thymine H7"                   1     1.008    1
+atom        304   57    H4    "Thymine H6"                   1     1.008    1
+atom        305   43    N*    "Uracil N1"                    7    14.007    3
+atom        306   53    C     "Uracil C2"                    6    12.011    3
+atom        307   58    NA    "Uracil N3"                    7    14.007    3
+atom        308   53    C     "Uracil C4"                    6    12.011    3
+atom        309   54    CM    "Uracil C5"                    6    12.011    3
+atom        310   54    CM    "Uracil C6"                    6    12.011    3
+atom        311   55    O     "Uracil O2"                    8    15.999    1
+atom        312   59    H     "Uracil H3"                    1     1.008    1
+atom        313   55    O     "Uracil O4"                    8    15.999    1
+atom        314   56    HA    "Uracil H5"                    1     1.008    1
+atom        315   57    H4    "Uracil H6"                    1     1.008    1
+atom        316   62    OS    "Ribose O5' (CU)"              8    15.999    2
+atom        317   60    CT    "Ribose C5' (CU)"              6    12.011    4
+atom        318   61    H1    "Ribose H5'1 (CU)"             1     1.008    1
+atom        319   61    H1    "Ribose H5'2 (CU)"             1     1.008    1
+atom        320   63    CT    "Ribose C4' (CU)"              6    12.011    4
+atom        321   64    H1    "Ribose H4' (CU)"              1     1.008    1
+atom        322   62    OS    "Ribose O4' (CU)"              8    15.999    2
+atom        323   63    CT    "Ribose C1' (CU)"              6    12.011    4
+atom        324   65    H2    "Ribose H1' (CU)"              1     1.008    1
+atom        325   63    CT    "Ribose C3' (CU)"              6    12.011    4
+atom        326   64    H1    "Ribose H3' (CU)"              1     1.008    1
+atom        327   63    CT    "Ribose C2' (CU)"              6    12.011    4
+atom        328   64    H1    "Ribose H2'1 (CU)"             1     1.008    1
+atom        329   66    OH    "Ribose O2' (CU)"              8    15.999    2
+atom        330   67    HO    "Ribose HO'2 (CU)"             1     1.008    1
+atom        331   62    OS    "Ribose O3' (CU)"              8    15.999    2
+atom        332   62    OS    "Ribose O5' (AG)"              8    15.999    2
+atom        333   60    CT    "Ribose C5' (AG)"              6    12.011    4
+atom        334   61    H1    "Ribose H5'1 (AG)"             1     1.008    1
+atom        335   61    H1    "Ribose H5'2 (AG)"             1     1.008    1
+atom        336   63    CT    "Ribose C4' (AG)"              6    12.011    4
+atom        337   64    H1    "Ribose H4' (AG)"              1     1.008    1
+atom        338   68    OS    "Ribose O4' (AG)"              8    15.999    2
+atom        339   63    CT    "Ribose C1' (AG)"              6    12.011    4
+atom        340   65    H2    "Ribose H1' (AG)"              1     1.008    1
+atom        341   63    CT    "Ribose C3' (AG)"              6    12.011    4
+atom        342   64    H1    "Ribose H3' (AG)"              1     1.008    1
+atom        343   63    CT    "Ribose C2' (AG)"              6    12.011    4
+atom        344   64    H1    "Ribose H2'1 (AG)"             1     1.008    1
+atom        345   66    OH    "Ribose O2' (AG)"              8    15.999    2
+atom        346   67    HO    "Ribose HO'2 (AG)"             1     1.008    1
+atom        347   62    OS    "Ribose O3' (AG)"              8    15.999    2
+atom        348   62    OS    "Deoxyribose O5' (CT)"         8    15.999    2
+atom        349   60    CT    "Deoxyribose C5' (CT)"         6    12.011    4
+atom        350   61    H1    "Deoxyribose H5'1 (CT)"        1     1.008    1
+atom        351   61    H1    "Deoxyribose H5'2 (CT)"        1     1.008    1
+atom        352   69    CT    "Deoxyribose C4' (CT)"         6    12.011    4
+atom        353   64    H1    "Deoxyribose H4' (CT)"         1     1.008    1
+atom        354   62    OS    "Deoxyribose O4' (CT)"         8    15.999    2
+atom        355   69    CT    "Deoxyribose C1' (CT)"         6    12.011    4
+atom        356   65    H2    "Deoxyribose H1' (CT)"         1     1.008    1
+atom        357   69    CT    "Deoxyribose C3' (CT)"         6    12.011    4
+atom        358   64    H1    "Deoxyribose H3' (CT)"         1     1.008    1
+atom        359   69    CT    "Deoxyribose C2' (CT)"         6    12.011    4
+atom        360   64    H1    "Deoxyribose H2'1 (CT)"        1     1.008    1
+atom        361   64    H1    "Deoxyribose H2'2 (CT)"        1     1.008    1
+atom        362   62    OS    "Deoxyribose O3' (CT)"         8    15.999    2
+atom        363   62    OS    "Deoxyribose O5' (AG)"         8    15.999    2
+atom        364   60    CT    "Deoxyribose C5' (AG)"         6    12.011    4
+atom        365   61    H1    "Deoxyribose H5'1 (AG)"        1     1.008    1
+atom        366   61    H1    "Deoxyribose H5'2 (AG)"        1     1.008    1
+atom        367   69    CT    "Deoxyribose C4' (AG)"         6    12.011    4
+atom        368   64    H1    "Deoxyribose H4' (AG)"         1     1.008    1
+atom        369   68    OS    "Deoxyribose O4' (AG)"         8    15.999    2
+atom        370   69    CT    "Deoxyribose C1' (AG)"         6    12.011    4
+atom        371   65    H2    "Deoxyribose H1' (AG)"         1     1.008    1
+atom        372   69    CT    "Deoxyribose C3' (AG)"         6    12.011    4
+atom        373   64    H1    "Deoxyribose H3' (AG)"         1     1.008    1
+atom        374   69    CT    "Deoxyribose C2' (AG)"         6    12.011    4
+atom        375   64    H1    "Deoxyribose H2'1 (AG)"        1     1.008    1
+atom        376   64    H1    "Deoxyribose H2'2 (AG)"        1     1.008    1
+atom        377   62    OS    "Deoxyribose O3' (AG)"         8    15.999    2
+atom        378   70    P     "R-Phosphodiester P"          15    30.974    4
+atom        379   71    O2    "R-Phosphodiester OP"          8    15.999    1
+atom        380   62    OH    "R-5'-Hydroxyl O5'T"           8    15.999    2
+atom        381   72    HO    "R-5'-Hydroxyl H5T"            1     1.008    1
+atom        382   62    OS    "R-5'-Phosphate O5'"           8    15.999    2
+atom        383   70    P     "R-5'-Phosphate P"            15    30.974    4
+atom        384   71    O2    "R-5'-Phosphate OP"            8    15.999    1
+atom        385   62    OH    "R-3'-Hydroxyl O3'T"           8    15.999    2
+atom        386   72    HO    "R-3'-Hydroxyl H3T"            1     1.008    1
+atom        387   62    OS    "R-3'-Phosphate O3'"           8    15.999    2
+atom        388   70    P     "R-3'-Phosphate P"            15    30.974    4
+atom        389   71    O2    "R-3'-Phosphate OP"            8    15.999    1
+atom        390   70    P     "D-Phosphodiester P"          15    30.974    4
+atom        391   71    O2    "D-Phosphodiester OP"          8    15.999    1
+atom        392   62    OH    "D-5'-Hydroxyl O5'T"           8    15.999    2
+atom        393   72    HO    "D-5'-Hydroxyl H5T"            1     1.008    1
+atom        394   62    OS    "D-5'-Phosphate O5'"           8    15.999    2
+atom        395   70    P     "D-5'-Phosphate P"            15    30.974    4
+atom        396   71    O2    "D-5'-Phosphate OP"            8    15.999    1
+atom        397   62    OH    "D-3'-Hydroxyl O3'T"           8    15.999    2
+atom        398   72    HO    "D-3'-Hydroxyl H3T"            1     1.008    1
+atom        399   62    OS    "D-3'-Phosphate O3'"           8    15.999    2
+atom        400   70    P     "D-3'-Phosphate P"            15    30.974    4
+atom        401   71    O2    "D-3'-Phosphate OP"            8    15.999    1
+atom        402   73    O     "AMOEBA Water O"               8    15.999    2
+atom        403   74    H     "AMOEBA Water H"               1     1.008    1
+atom        404   75    Li+   "Lithium Ion Li+"              3     6.941    0
+atom        405   76    Na+   "Sodium Ion Na+"              11    22.990    0
+atom        406   77    K+    "Potassium Ion K+"            19    39.098    0
+atom        407   78    Rb+   "Rubidium Ion Rb+"            37    85.468    0
+atom        408   79    Cs+   "Cesium Ion Cs+"              55   132.905    0
+atom        409   80    Be+   "Beryllium Ion Be+2"           4     9.012    0
+atom        410   81    Mg+   "Magnesium Ion Mg+2"          12    24.305    0
+atom        411   82    Ca+   "Calcium Ion Ca+2"            20    40.078    0
+atom        412   83    Zn+   "Zinc Ion Zn+2"               30    65.380    0
+atom        413   84    F-    "Fluoride Ion F-"              9    18.998    0
+atom        414   85    Cl-   "Chloride Ion Cl-"            17    35.453    0
+atom        415   86    Br-   "Bromide Ion Br-"             35    79.904    0
+atom        416   87    I-    "Iodide Ion I-"               53   126.904    0
+
+
+      ################################
+      ##                            ##
+      ##  Van der Waals Parameters  ##
+      ##                            ##
+      ################################
+
+
+vdw           1               3.7100     0.1100
+vdw           2               3.8200     0.1010
+vdw           3               3.8200     0.1060
+vdw           4               2.5900     0.0220      0.900
+vdw           5               3.3000     0.1120
+vdw           6               2.9400     0.0260      0.910
+vdw           7               3.6500     0.1010
+vdw           8               3.8200     0.1010
+vdw           9               2.9800     0.0240      0.920
+vdw          10               3.4050     0.1100
+vdw          11               2.6550     0.0135      0.910
+vdw          12               3.9100     0.3850
+vdw          13               3.0000     0.0265      0.980
+vdw          14               4.3500     0.3850
+vdw          15               3.7100     0.1100
+vdw          16               3.8200     0.1010
+vdw          17               3.8000     0.0890
+vdw          18               2.9800     0.0260      0.920
+vdw          19               3.4050     0.1100
+vdw          20               2.6550     0.0135      0.910
+vdw          21               3.3200     0.1120
+vdw          22               3.8000     0.1010
+vdw          23               2.9800     0.0260      0.920
+vdw          24               3.7100     0.1100
+vdw          25               2.5900     0.0220      0.900
+vdw          26               3.8000     0.1010
+vdw          27               2.9800     0.0260      0.920
+vdw          28               3.8000     0.1010
+vdw          29               3.7100     0.1100
+vdw          30               3.8200     0.1060
+vdw          31               3.4500     0.1120
+vdw          32               3.3000     0.1120
+vdw          33               3.4050     0.1100
+vdw          34               2.6550     0.0150      0.910
+vdw          35               3.7100     0.1050
+vdw          36               2.4800     0.0180      0.910
+vdw          37               2.7000     0.0200      0.910
+vdw          38               2.4200     0.0200      0.900
+vdw          39               3.6500     0.1010
+vdw          40               3.8200     0.1010
+vdw          41               3.7100     0.1050
+vdw          42               2.4800     0.0180      0.910
+vdw          43               3.6800     0.1050
+vdw          44               3.7800     0.1010
+vdw          45               3.5000     0.1010
+vdw          46               3.7800     0.1010
+vdw          47               3.5000     0.1050
+vdw          48               3.7800     0.1010
+vdw          49               3.7800     0.1010
+vdw          50               2.6000     0.0180      0.910
+vdw          51               3.5000     0.1010
+vdw          52               2.5500     0.0190      0.910
+vdw          53               3.7800     0.1010
+vdw          54               3.7800     0.1010
+vdw          55               3.3000     0.1120
+vdw          56               2.8000     0.0240      0.910
+vdw          57               2.8000     0.0240      0.910
+vdw          58               3.5000     0.1050
+vdw          59               2.3000     0.0101      0.900
+vdw          60               3.8200     0.1010
+vdw          61               2.9800     0.0240      0.920
+vdw          62               3.4050     0.1120
+vdw          63               3.8200     0.1010
+vdw          64               2.9800     0.0240      0.920
+vdw          65               2.9800     0.0240      0.920
+vdw          66               3.4050     0.1100
+vdw          67               2.6550     0.0135      0.910
+vdw          68               3.4050     0.1100
+vdw          69               3.8200     0.1010
+vdw          70               4.4500     0.3900
+vdw          71               3.3600     0.1120
+vdw          72               2.6550     0.0135      0.910
+vdw          73               3.4050     0.1100
+vdw          74               2.6550     0.0135      0.910
+vdw          75               2.2000     0.0660
+vdw          76               2.9550     0.2800
+vdw          77               3.6800     0.3500
+vdw          78               3.9000     0.3800
+vdw          79               4.1400     0.4200
+vdw          80               1.8800     0.0910
+vdw          81               2.9400     0.3000
+vdw          82               3.6300     0.3500
+vdw          83               2.6800     0.2220
+vdw          84               3.4300     0.2500
+vdw          85               4.1200     0.3400
+vdw          86               4.3200     0.4300
+vdw          87               4.6100     0.5200
+
+
+      #####################################
+      ##                                 ##
+      ##  Van der Waals Pair Parameters  ##
+      ##                                 ##
+      #####################################
+
+
+vdwpr        77   85          4.2360     0.1512
+vdwpr        77   86          4.3790     0.1664
+vdwpr        77   87          4.6360     0.1720
+vdwpr        78   85          4.3150     0.1859
+vdwpr        78   86          4.4480     0.2068
+vdwpr        78   87          4.6900     0.2145
+vdwpr        79   85          4.3450     0.2894
+vdwpr        79   86          4.4750     0.3307
+vdwpr        79   87          4.7110     0.3466
+
+
+      ##################################
+      ##                              ##
+      ##  Bond Stretching Parameters  ##
+      ##                              ##
+      ##################################
+
+
+bond          1    2          375.00     1.4370
+bond          1    3          482.00     1.3450
+bond          1    4          487.00     1.0280
+bond          1    7          375.00     1.4370
+bond          1    8          374.80     1.4460
+bond          1   38          487.00     1.0280
+bond          1   39          491.40     1.3250
+bond          1   40          375.00     1.4370
+bond          2    3          345.00     1.5090
+bond          2    6          341.00     1.1120
+bond          2   30          345.00     1.5090
+bond          2   35          381.30     1.4610
+bond          2   41          381.30     1.4480
+bond          3    5          662.00     1.2255
+bond          3    7          345.00     1.5090
+bond          3    8          345.00     1.5090
+bond          3   15          482.00     1.3450
+bond          3   40          345.00     1.5090
+bond          6    7          341.00     1.1120
+bond          6   16          341.00     1.1120
+bond          6   40          341.00     1.1120
+bond          7    7          323.00     1.5250
+bond          7    8          323.00     1.5250
+bond          7   10          410.00     1.4130
+bond          7   15          375.00     1.4370
+bond          7   16          323.00     1.5250
+bond          7   30          345.00     1.5090
+bond          7   35          381.30     1.4610
+bond          7   41          381.30     1.4480
+bond          8    8          323.00     1.5250
+bond          8    9          341.00     1.1120
+bond          8   10          410.00     1.4130
+bond          8   12          215.80     1.8050
+bond          8   17          453.20     1.4990
+bond          8   22          345.00     1.5090
+bond          8   26          453.20     1.4930
+bond          8   30          345.00     1.5090
+bond          8   35          381.30     1.4480
+bond          8   14          216.00     1.8225
+bond          9   16          341.00     1.1120
+bond         10   11          548.90     0.9470
+bond         12   12          188.50     2.0190
+bond         12   13          278.40     1.3420
+bond         15   16          375.00     1.4370
+bond         16   16          323.00     1.5247
+bond         16   41          381.30     1.4480
+bond         17   17          471.90     1.3887
+bond         17   18          370.50     1.1000
+bond         17   19          431.60     1.3550
+bond         17   21          680.00     1.2747
+bond         19   20          548.90     0.9470
+bond         22   22          471.90     1.3887
+bond         22   23          370.50     1.1010
+bond         22   24          653.90     1.3550
+bond         24   25          467.60     1.0300
+bond         24   26          653.90     1.3730
+bond         24   28          653.90     1.3520
+bond         26   26          539.60     1.3710
+bond         26   27          370.50     1.0810
+bond         26   29          670.00     1.3740
+bond         27   28          370.50     1.0810
+bond         28   29          670.00     1.3270
+bond         30   31          705.00     1.2553
+bond         30   32          705.00     1.2255
+bond         30   33          431.60     1.3498
+bond         33   34          514.40     0.9737
+bond         35   36          461.90     1.0150
+bond         35   37          515.90     1.0190
+bond         41   42          461.90     1.0150
+bond         43   44          350.90     1.3888
+bond         43   46          470.70     1.3610
+bond         43   49          455.70     1.4430
+bond         43   53          435.20     1.3620
+bond         43   54          437.60     1.3300
+bond         43   63          498.90     1.4350
+bond         43   69          498.90     1.4350
+bond         43   72          575.00     1.0220
+bond         44   44          314.40     1.4223
+bond         44   45          342.20     1.3809
+bond         44   47          415.70     1.3439
+bond         44   49          335.20     1.3900
+bond         44   53          324.70     1.4280
+bond         45   46          588.30     1.2938
+bond         46   50          426.10     1.0820
+bond         47   48          439.00     1.3115
+bond         47   49          489.70     1.3083
+bond         47   53          432.70     1.3600
+bond         48   50          381.30     1.0910
+bond         49   50          402.10     1.0970
+bond         49   51          455.40     1.3516
+bond         49   54          410.30     1.4100
+bond         49   58          377.90     1.3460
+bond         51   52          300.00     1.0170
+bond         51   59          539.40     1.0170
+bond         53   54          420.70     1.4320
+bond         53   55          732.70     1.2320
+bond         53   58          210.70     1.3900
+bond         54   54          654.20     1.3200
+bond         54   56          441.30     1.0710
+bond         54   57          426.60     1.0760
+bond         54   60          292.30     1.4570
+bond         58   59          532.70     1.0480
+bond         60   61          398.50     1.1000
+bond         60   62          484.00     1.4150
+bond         60   63          390.10     1.5130
+bond         60   69          380.10     1.5130
+bond         62   63          484.00     1.4180
+bond         62   69          384.00     1.4180
+bond         62   70          450.10     1.5900
+bond         62   72          557.50     0.9650
+bond         63   63          385.10     1.5130
+bond         63   64          389.50     1.1000
+bond         63   65          392.00     1.1050
+bond         63   66          580.00     1.3750
+bond         63   68          484.00     1.4180
+bond         64   69          389.50     1.1000
+bond         65   69          405.10     1.0917
+bond         66   67          530.50     0.9620
+bond         68   69          384.00     1.4180
+bond         69   69          320.10     1.5130
+bond         70   71          776.90     1.4800
+bond         73   74          556.85     0.9572
+
+
+      ################################
+      ##                            ##
+      ##  Angle Bending Parameters  ##
+      ##                            ##
+      ################################
+
+
+anglep        2    1    3      50.00     122.00
+anglep        2    1    4      32.00     117.00
+anglep        3    1    4      36.00     121.00
+anglep        3    1    7      50.00     122.00
+anglep        3    1   40      50.00     121.00
+anglep        4    1    4      29.50     123.00
+anglep        4    1    7      32.00     117.00
+anglep        4    1    8      13.70     122.40
+anglep        4    1   39      41.70     120.50
+anglep        4    1   40      32.00     117.00
+anglep        8    1   38      13.70     122.40
+anglep        8    1   39      52.50     120.40
+anglep       38    1   38      29.50     120.00
+anglep       38    1   39      41.70     120.50
+angle         1    2    3      55.00     109.80
+angle         1    2    6      55.00     111.00
+angle         1    2   30      61.00     109.60
+angle         3    2    6      39.00     109.50
+angle         3    2   35      75.20     112.10
+angle         3    2   41      75.20     110.70
+angle         6    2    6      40.00     107.60
+angle         6    2   30      39.00     109.50
+angle         6    2   35      59.00     107.78
+angle         6    2   41      59.00     109.30
+anglep        1    3    2      70.00     113.40
+anglep        1    3    5      77.00     124.20
+anglep        1    3    7      70.00     113.40
+anglep        1    3    8      70.00     113.40
+anglep        1    3   40      41.00     113.40
+anglep        2    3    5      80.00     122.40
+anglep        2    3   15      70.00     113.40
+anglep        5    3    7      80.00     122.40
+anglep        5    3    8      80.00     122.40
+anglep        5    3   15      77.00     124.20
+anglep        5    3   40      80.00     122.40
+anglep        7    3   15      70.00     113.40
+anglep       15    3   40      41.00     113.40
+angle         1    7    3      61.00     109.60
+angle         1    7    6      55.00     111.00
+angle         1    7    7      54.00     111.30
+angle         1    7    8      54.00     111.30
+angle         1    7   30      61.00     109.60
+angle         3    7    6      39.00     109.50
+angle         3    7    7      58.00     110.60
+angle         3    7    8      58.00     110.60
+angle         3    7   15      61.00     109.60
+angle         3    7   16      58.00     110.60
+angle         3    7   35      75.20     112.10
+angle         3    7   41      75.20     110.70
+angle         6    7    7      42.00     110.70
+angle         6    7    8      42.00     112.80
+angle         6    7   10      59.00     110.00     108.90     108.70
+angle         6    7   15      55.00     111.00
+angle         6    7   16      42.00     112.80
+angle         6    7   30      39.00     109.50
+angle         6    7   35      59.00     107.78
+angle         6    7   41      59.00     109.30
+angle         7    7    8      48.20     109.50     110.20     111.00
+angle         7    7   10      59.70     107.50
+angle         7    7   30      58.00     110.60
+angle         7    7   35      75.20     109.00
+angle         7    7   41      56.10     108.50
+angle         8    7    8      48.20     109.50     110.20     111.00
+angle         8    7   10      59.70     107.50
+angle         8    7   30      58.00     110.60
+angle         8    7   35      75.20     109.00
+angle         8    7   41      75.20     110.70
+angle        15    7   16      54.00     104.00
+angle        15    7   30      61.00     109.60
+angle        16    7   30      58.00     110.60
+angle        16    7   41      54.00     104.00
+angle         1    8    8      56.10     109.50
+angle         1    8    9      54.60     111.00
+angle         3    8    7      47.60     110.60
+angle         3    8    8      47.60     110.60
+angle         3    8    9      39.00     109.50
+angle         7    8    7      48.20     109.50     110.20     111.00
+angle         7    8    8      48.20     109.50     110.20     111.00
+angle         7    8    9      42.00     110.70
+angle         7    8   10      59.70     107.50
+angle         7    8   12      53.20     108.00     109.50     110.10
+angle         7    8   17      38.90     110.60
+angle         7    8   22      48.20     109.50     110.20     111.00
+angle         7    8   26      38.80     112.70
+angle         7    8   30      47.60     110.60
+angle         7    8   14      53.20     112.73
+angle         8    8    8      48.20     109.50     110.20     111.00
+angle         8    8    9      42.00     110.70
+angle         8    8   12      53.20     108.00     109.50     110.10
+angle         8    8   30      47.60     110.60
+angle         8    8   35      56.10     109.50
+angle         9    8    9      40.00     107.80
+angle         9    8   10      59.00     110.00     108.90     108.70
+angle         9    8   12      53.20     110.80     110.80     108.00
+angle         9    8   17      39.60     109.50     109.30     110.40
+angle         9    8   22      61.20     109.80     109.30     110.70
+angle         9    8   26      39.60     109.50
+angle         9    8   30      39.00     109.50
+angle         9    8   35      59.00     109.30
+angle         9    8   14      35.00     109.98
+angle         7   10   11      54.00     106.80
+angle         8   10   11      54.00     106.80
+angle         8   12    8      60.40      95.90
+angle         8   12   12      71.90     101.80
+angle         8   12   13      46.80      96.00
+anglep        3   15    7      50.00     122.00
+anglep        3   15   16      50.00     122.00
+anglep        7   15   16      54.70     112.50
+angle         6   16    6      40.00     107.80
+angle         6   16   15      55.00     111.00
+angle         6   16   16      42.00     110.70
+angle         6   16   41      55.00     111.00
+angle         7   16    9      42.00     110.70
+angle         7   16   16      48.20     104.00
+angle         9   16    9      40.00     107.80
+angle         9   16   16      42.00     110.70
+angle        15   16   16      54.00     104.00
+angle        16   16   16      48.20     104.00
+angle        16   16   41      54.00     104.00
+anglep        8   17   17      33.80     122.30
+anglep       17   17   17      54.70     121.70
+anglep       17   17   18      35.30     120.00     120.50       0.00
+anglep       17   17   19      43.20     120.00
+anglep       17   17   21      60.00     123.57
+angle        17   19   20      25.90     109.00
+anglep        8   22   22      61.90     127.00
+anglep       22   22   22      63.30     120.00
+anglep       22   22   23      35.30     128.00
+anglep       22   22   24      47.50     109.00
+anglep       23   22   24      86.30     122.50
+anglep       22   24   22      86.30     109.00
+anglep       22   24   25      35.30     125.50
+anglep       25   24   26      35.30     125.50
+anglep       25   24   28      35.30     125.50
+anglep       26   24   28      86.30     110.80
+anglep        8   26   24      36.00     122.00
+anglep        8   26   26      36.00     131.00
+anglep        8   26   29      36.00     122.00
+anglep       24   26   26      47.50     104.70
+anglep       24   26   29      28.80     111.50
+anglep       24   26   27      38.10     122.50
+anglep       26   26   27      35.30     128.00
+anglep       26   26   29      47.50     110.50
+anglep       27   26   29      38.10     122.50
+anglep       24   28   24      28.80     110.30
+anglep       24   28   27      38.10     122.50
+anglep       24   28   29      28.80     112.20
+anglep       27   28   29      38.10     122.50
+angle        26   29   28      86.30     104.30
+anglep        2   30   31      80.00     122.40
+anglep        2   30   32      80.00     122.40
+anglep        2   30   33     111.50     110.30
+anglep        7   30   31      80.00     122.40
+anglep        7   30   32      80.00     122.40
+anglep        7   30   33     111.50     110.30
+anglep        8   30   31      80.00     122.40
+anglep        8   30   32      80.00     122.40
+angle         8   30   33     111.50     110.30
+anglep       31   30   31      57.60     134.00
+anglep       32   30   33     122.30     121.50
+angle        30   33   34      49.60     108.70
+angle         2   35   37      43.20     107.50
+angle         7   35   37      43.20     107.50
+angle         8   35   36      43.20     110.90
+angle         8   35   37      43.16     108.10     110.90
+angle        36   35   36      43.50     107.00
+angle        37   35   37      34.50     106.40     107.10
+anglep        1   39    1      28.80     120.00
+angle         1   40    6      55.00     111.00
+angle         3   40    6      39.00     109.50
+angle         6   40    6      40.00     107.80
+angle         2   41   42      43.20     108.50
+angle         7   41   16      54.70     112.50
+angle         7   41   42      43.20     108.50
+angle        16   41   42      43.20     110.90
+angle        42   41   42      43.20     105.40
+anglep       44   43   46      89.50     109.95
+anglep       44   43   49      82.10     123.90
+anglep       44   43   63      82.10     122.40
+anglep       44   43   69      82.10     122.40
+anglep       46   43   49      73.30     125.50
+anglep       46   43   63      73.30     127.30
+anglep       46   43   69      73.30     127.30
+anglep       53   43   54      88.10     121.00
+anglep       53   43   63      86.10     117.00
+anglep       53   43   69      86.10     117.00
+anglep       54   43   63      84.00     122.00
+anglep       54   43   69      84.00     122.00
+anglep       63   43   72      45.90     105.10
+anglep       69   43   72      45.90     105.10
+anglep       72   43   72      45.40     102.20
+anglep       43   44   44      84.00     107.00
+anglep       43   44   47      79.20     119.20
+anglep       44   44   45      87.20     112.10
+anglep       44   44   47      78.80     133.70
+anglep       44   44   49      76.90     121.00
+anglep       44   44   53      88.70     120.40
+anglep       45   44   49      87.70     126.90
+anglep       45   44   53      89.40     127.50
+angle        44   45   46     109.80     100.70
+anglep       43   46   45      83.73     110.60
+anglep       43   46   50      39.24     122.40
+anglep       45   46   50      35.30     127.00
+angle        44   47   48      95.91     115.00
+angle        44   47   49      89.47     111.50
+angle        48   47   49     125.64     114.80
+angle        49   47   53      66.62     115.00
+anglep       47   48   47      88.19     132.60
+anglep       47   48   50      39.32     113.65
+anglep       43   49   50      63.30     108.00
+anglep       44   49   47      69.11     118.50
+anglep       44   49   51      56.60     121.80
+anglep       47   49   51      68.40     118.20
+anglep       47   49   54      88.76     125.00
+anglep       47   49   58      55.82     125.80
+anglep       50   49   50      40.81     111.10
+anglep       51   49   54      80.82     117.50
+anglep       51   49   58      89.11     114.10
+anglep       49   51   52      50.23     118.00
+anglep       49   51   59      50.23     118.00
+anglep       52   51   52      27.64     121.00
+anglep       59   51   59      27.64     121.00
+anglep       43   53   47      88.10     116.55
+anglep       43   53   55      85.90     115.00
+anglep       43   53   58      81.10     119.10
+anglep       44   53   55      88.40     128.50
+anglep       44   53   58      88.70     115.50
+anglep       47   53   55      80.70     128.50
+anglep       54   53   55      49.60     127.00
+anglep       54   53   58      68.80     112.00
+anglep       55   53   58      80.70     120.00
+anglep       43   54   54      89.30     117.80
+anglep       43   54   57      35.70     115.70
+anglep       49   54   54      81.80     113.70
+anglep       49   54   56      38.80     123.10
+anglep       53   54   54      69.20     114.00
+anglep       53   54   56      39.50     121.30
+anglep       53   54   60      35.60     121.08
+anglep       54   54   56      31.90     124.70
+anglep       54   54   57      31.90     126.50
+anglep       54   54   60      30.00     126.21
+anglep       49   58   53      80.70     127.00
+anglep       49   58   59      30.60     117.00
+anglep       53   58   53      36.60     126.00
+anglep       53   58   59      47.80     117.00
+angle        54   60   61      68.10     108.85
+angle        61   60   61      34.50     109.00
+angle        61   60   62      51.50     110.00
+angle        61   60   63      38.00     109.00
+angle        61   60   69      38.00     109.50
+angle        62   60   63      75.00     113.00
+angle        62   60   69      75.00     113.00
+angle        60   62   70      80.30     110.80
+angle        60   62   72      55.30     104.00
+angle        63   62   63      88.70     107.50
+angle        63   62   70      80.30     110.80
+angle        63   62   72      55.30     102.15
+angle        69   62   69      88.70     108.00
+angle        69   62   70      80.30     110.80
+angle        69   62   72      55.30     102.15
+angle        43   63   62      35.50     110.00
+angle        43   63   63      40.90     102.00
+angle        43   63   65      50.60     108.00
+angle        43   63   68      35.50     110.00
+angle        60   63   62      65.00     110.00
+angle        60   63   63      50.00     109.35
+angle        60   63   64      38.20     111.00
+angle        60   63   68      65.00     110.00
+angle        62   63   63      88.00     108.50
+angle        62   63   64      54.10     111.80
+angle        62   63   65      55.30     109.30
+angle        63   63   63      60.00     109.35
+angle        63   63   64      38.20     109.00
+angle        63   63   65      36.00     112.60
+angle        63   63   66      88.00     108.50
+angle        63   63   68      88.00     108.50
+angle        64   63   64      35.20     108.00
+angle        64   63   66      54.10     111.00
+angle        64   63   68      54.10     111.80
+angle        65   63   65      32.80     111.10
+angle        65   63   68      55.30     109.30
+angle        63   66   67      55.30     101.15
+angle        63   68   63      88.70     107.50
+angle        69   68   69      88.70     108.00
+angle        43   69   62      35.50     118.00
+angle        43   69   65      52.60     106.66
+angle        43   69   68      35.50     109.00
+angle        43   69   69      40.90     111.00
+angle        60   69   62      65.00     110.00
+angle        60   69   63      65.00     110.00
+angle        60   69   64      38.20     111.00
+angle        60   69   68      65.00     110.00
+angle        60   69   69      50.00     109.35
+angle        62   69   64      54.10     111.80
+angle        62   69   65      55.30     109.30
+angle        62   69   69      88.00     110.00
+angle        64   69   64      25.20     108.00
+angle        64   69   68      54.10     111.80
+angle        64   69   69      38.20     109.00
+angle        65   69   65      35.50     110.60
+angle        65   69   68      55.30     109.30
+angle        65   69   69      36.00     112.60
+angle        68   69   69      88.00     110.00
+angle        69   69   69      60.00     109.35
+angle        62   70   62      65.58      97.00
+angle        62   70   71      75.86     110.00
+angle        71   70   71      89.88     121.20
+angle        74   73   74      48.70     108.50
+
+
+      ###############################
+      ##                           ##
+      ##  Stretch-Bend Parameters  ##
+      ##                           ##
+      ###############################
+
+
+strbnd        2    1    3       7.20       7.20
+strbnd        2    1    4       4.30       4.30
+strbnd        3    1    4       4.30       4.30
+strbnd        3    1    7       7.20       7.20
+strbnd        3    1   40       7.20       7.20
+strbnd        4    1    7       4.30       4.30
+strbnd        4    1    8       4.30       4.30
+strbnd        4    1   39       4.30       4.30
+strbnd       38    1   39       4.30       4.30
+strbnd        4    1   40       4.30       4.30
+strbnd        8    1   38       4.30       4.30
+strbnd        8    1   39       7.20       7.20
+strbnd        1    2    3      18.70      18.70
+strbnd        1    2    6      11.50      11.50
+strbnd        1    2   30      18.70      18.70
+strbnd        3    2    6      11.50      11.50
+strbnd        3    2   35      18.70      18.70
+strbnd        3    2   41      18.70      18.70
+strbnd        6    2   30      11.50      11.50
+strbnd        6    2   35      11.50      11.50
+strbnd        6    2   41      11.50      11.50
+strbnd        1    3    2      18.70      18.70
+strbnd        1    3    5      18.70      18.70
+strbnd        1    3    7      18.70      18.70
+strbnd        1    3    8      18.70      18.70
+strbnd        1    3   40      18.70      18.70
+strbnd        2    3    5      18.70      18.70
+strbnd        2    3   15      18.70      18.70
+strbnd        5    3    7      18.70      18.70
+strbnd        5    3    8      18.70      18.70
+strbnd        5    3   15      18.70      18.70
+strbnd        5    3   40      18.70      18.70
+strbnd        7    3   15      18.70      18.70
+strbnd       15    3   40      18.70      18.70
+strbnd        1    7    3      18.70      18.70
+strbnd        1    7    6      11.50      11.50
+strbnd        1    7    7      18.70      18.70
+strbnd        1    7    8      18.70      18.70
+strbnd        1    7   30      18.70      18.70
+strbnd        3    7    6      11.50      11.50
+strbnd        3    7    7      18.70      18.70
+strbnd        3    7    8      18.70      18.70
+strbnd        3    7   15      18.70      18.70
+strbnd        3    7   16      18.70      18.70
+strbnd        3    7   35      18.70      18.70
+strbnd        3    7   41      18.70      18.70
+strbnd        6    7    7      11.50      11.50
+strbnd        6    7    8      11.50      11.50
+strbnd        6    7   10      11.50      11.50
+strbnd        6    7   15      11.50      11.50
+strbnd        6    7   16      11.50      11.50
+strbnd        6    7   30      11.50      11.50
+strbnd        6    7   35      11.50      11.50
+strbnd        6    7   41      11.50      11.50
+strbnd        7    7    8      18.70      18.70
+strbnd        7    7   10      18.70      18.70
+strbnd        7    7   30      18.70      18.70
+strbnd        7    7   41      18.70      18.70
+strbnd        8    7    8      18.70      18.70
+strbnd        8    7   10      18.70      18.70
+strbnd        8    7   30      18.70      18.70
+strbnd        8    7   41      18.70      18.70
+strbnd       15    7   16      18.70      18.70
+strbnd       15    7   30      18.70      18.70
+strbnd       16    7   30      18.70      18.70
+strbnd       16    7   41      18.70      18.70
+strbnd        1    8    8      18.70      18.70
+strbnd        1    8    9      11.50      11.50
+strbnd        3    8    7      18.70      18.70
+strbnd        3    8    8      18.70      18.70
+strbnd        3    8    9      11.50      11.50
+strbnd        7    8    7      18.70      18.70
+strbnd        7    8    8      18.70      18.70
+strbnd        7    8    9      11.50      11.50
+strbnd        7    8   10      18.70      18.70
+strbnd        7    8   12      18.70      18.70
+strbnd        7    8   17      18.70      18.70
+strbnd        7    8   22      18.70      18.70
+strbnd        7    8   26      18.70      18.70
+strbnd        7    8   30      18.70      18.70
+strbnd        7    8   14      18.70      18.70
+strbnd        8    8    8      18.70      18.70
+strbnd        8    8    9      11.50      11.50
+strbnd        8    8   12      18.70      18.70
+strbnd        8    8   30      18.70      18.70
+strbnd        8    8   35      18.70      18.70
+strbnd        9    8   10      11.50      11.50
+strbnd        9    8   12      11.50      11.50
+strbnd        9    8   17      11.50      11.50
+strbnd        9    8   22      11.50      11.50
+strbnd        9    8   26      11.50      11.50
+strbnd        9    8   30      11.50      11.50
+strbnd        9    8   35      11.50      11.50
+strbnd        7   10   11      12.95      12.95
+strbnd        8   10   11      12.95      12.95
+strbnd        8   12    8      -5.75      -5.75
+strbnd        8   12   12      -5.75      -5.75
+strbnd        8   12   13       1.45       1.45
+strbnd        3   15    7       7.20       7.20
+strbnd        3   15   16       7.20       7.20
+strbnd        7   15   16       7.20       7.20
+strbnd        6   16   15      11.50      11.50
+strbnd        6   16   16      11.50      11.50
+strbnd        6   16   41      11.50      11.50
+strbnd        7   16    9      11.50      11.50
+strbnd        7   16   16      18.70      18.70
+strbnd        9   16   16      11.50      11.50
+strbnd       15   16   16      18.70      18.70
+strbnd       16   16   16      18.70      18.70
+strbnd       16   16   41      18.70      18.70
+strbnd        8   17   17      18.70      18.70
+strbnd       17   17   17      18.70      18.70
+strbnd       17   17   18      11.50      11.50
+strbnd       17   17   19      18.70      18.70
+strbnd       17   17   21      18.70      18.70
+strbnd       17   19   20      12.95      12.95
+strbnd        8   22   22      18.70      18.70
+strbnd       22   22   22      18.70      18.70
+strbnd       22   22   23      11.50      11.50
+strbnd       22   22   24      18.70      18.70
+strbnd       23   22   24      11.50      11.50
+strbnd       22   24   22      14.40      14.40
+strbnd       22   24   25       4.30       4.30
+strbnd       25   24   26       4.30       4.30
+strbnd       25   24   28       4.30       4.30
+strbnd       26   24   28      14.40      14.40
+strbnd        8   26   24      18.70      18.70
+strbnd        8   26   26      18.70      18.70
+strbnd        8   26   29      18.70      18.70
+strbnd       24   26   26      18.70      18.70
+strbnd       24   26   29      18.70      18.70
+strbnd       24   26   27      11.50      11.50
+strbnd       26   26   27      11.50      11.50
+strbnd       26   26   29      18.70      18.70
+strbnd       27   26   29      11.50      11.50
+strbnd       24   28   24      18.70      18.70
+strbnd       24   28   27      11.50      11.50
+strbnd       24   28   29      18.70      18.70
+strbnd       27   28   29      11.50      11.50
+strbnd       26   29   28      14.40      14.40
+strbnd        2   30   31      18.70      18.70
+strbnd        2   30   32      18.70      18.70
+strbnd        2   30   33      18.70      18.70
+strbnd        7   30   31      18.70      18.70
+strbnd        7   30   32      18.70      18.70
+strbnd        7   30   33      18.70      18.70
+strbnd        8   30   31      18.70      18.70
+strbnd        8   30   32      18.70      18.70
+strbnd        8   30   33      18.70      18.70
+strbnd       31   30   31      18.70      18.70
+strbnd       32   30   33      18.70      18.70
+strbnd        2   35   37       4.30       4.30
+strbnd        7   35   37       4.30       4.30
+strbnd        8   35   36       4.30       4.30
+strbnd        8   35   37       4.30       4.30
+strbnd        1   39    1      18.70      18.70
+strbnd        1   40    6      11.50      11.50
+strbnd        3   40    6      11.50      11.50
+strbnd        2   41   42       4.30       4.30
+strbnd        7   41   16       7.20       7.20
+strbnd        7   41   42       4.30       4.30
+strbnd       16   41   42       4.30       4.30
+strbnd       44   43   46      14.40      14.40
+strbnd       44   43   49      14.40      14.40
+strbnd       44   43   63      14.40      14.40
+strbnd       44   43   69      14.40      14.40
+strbnd       46   43   49      14.40      14.40
+strbnd       46   43   63      14.40      14.40
+strbnd       46   43   69      14.40      14.40
+strbnd       53   43   54      14.40      14.40
+strbnd       53   43   63      14.40      14.40
+strbnd       53   43   69      14.40      14.40
+strbnd       54   43   63      14.40      14.40
+strbnd       54   43   69      14.40      14.40
+strbnd       63   43   72       4.30       4.30
+strbnd       69   43   72       4.30       4.30
+strbnd       43   44   44      18.70      18.70
+strbnd       43   44   47      18.70      18.70
+strbnd       44   44   45      18.70      18.70
+strbnd       44   44   47      18.70      18.70
+strbnd       44   44   49      18.70      18.70
+strbnd       44   44   53      18.70      18.70
+strbnd       45   44   49      18.70      18.70
+strbnd       45   44   53      18.70      18.70
+strbnd       44   45   46      14.40      14.40
+strbnd       43   46   45      18.70      18.70
+strbnd       43   46   50      11.50      11.50
+strbnd       45   46   50      11.50      11.50
+strbnd       44   47   48      14.40      14.40
+strbnd       44   47   49      14.40      14.40
+strbnd       48   47   49      14.40      14.40
+strbnd       49   47   53      14.40      14.40
+strbnd       47   48   47      18.70      18.70
+strbnd       47   48   50      11.50      11.50
+strbnd       43   49   50      11.50      11.50
+strbnd       44   49   47      18.70      18.70
+strbnd       44   49   51      18.70      18.70
+strbnd       47   49   51      18.70      18.70
+strbnd       47   49   54      18.70      18.70
+strbnd       47   49   58      18.70      18.70
+strbnd       51   49   54      18.70      18.70
+strbnd       51   49   58      18.70      18.70
+strbnd       49   51   52       4.30       4.30
+strbnd       49   51   59       4.30       4.30
+strbnd       43   53   47      18.70      18.70
+strbnd       43   53   55      18.70      18.70
+strbnd       43   53   58      18.70      18.70
+strbnd       44   53   55      18.70      18.70
+strbnd       44   53   58      18.70      18.70
+strbnd       47   53   55      18.70      18.70
+strbnd       54   53   55      18.70      18.70
+strbnd       54   53   58      18.70      18.70
+strbnd       55   53   58      18.70      18.70
+strbnd       43   54   54      18.70      18.70
+strbnd       43   54   57      11.50      11.50
+strbnd       49   54   54      18.70      18.70
+strbnd       49   54   56      11.50      11.50
+strbnd       53   54   54      18.70      18.70
+strbnd       53   54   56      11.50      11.50
+strbnd       53   54   60      18.70      18.70
+strbnd       54   54   56      11.50      11.50
+strbnd       54   54   57      11.50      11.50
+strbnd       54   54   60      18.70      18.70
+strbnd       49   58   53       7.20       7.20
+strbnd       49   58   59       4.30       4.30
+strbnd       53   58   53       7.20       7.20
+strbnd       53   58   59       4.30       4.30
+strbnd       54   60   61      11.50      11.50
+strbnd       61   60   62      11.50      11.50
+strbnd       61   60   63      11.50      11.50
+strbnd       61   60   69      11.50      11.50
+strbnd       62   60   63      18.70      18.70
+strbnd       62   60   69      18.70      18.70
+strbnd       60   62   70      14.40      14.40
+strbnd       60   62   72      12.95      12.95
+strbnd       63   62   63      14.40      14.40
+strbnd       63   62   70      14.40      14.40
+strbnd       63   62   72      12.95      12.95
+strbnd       69   62   69      14.40      14.40
+strbnd       69   62   70      14.40      14.40
+strbnd       69   62   72      12.95      12.95
+strbnd       43   63   62      18.70      18.70
+strbnd       43   63   63      18.70      18.70
+strbnd       43   63   65      11.50      11.50
+strbnd       43   63   68      18.70      18.70
+strbnd       60   63   62      18.70      18.70
+strbnd       60   63   63      18.70      18.70
+strbnd       60   63   64      11.50      11.50
+strbnd       60   63   68      18.70      18.70
+strbnd       62   63   63      18.70      18.70
+strbnd       62   63   64      11.50      11.50
+strbnd       62   63   65      11.50      11.50
+strbnd       63   63   63      18.70      18.70
+strbnd       63   63   64      11.50      11.50
+strbnd       63   63   65      11.50      11.50
+strbnd       63   63   66      18.70      18.70
+strbnd       63   63   68      18.70      18.70
+strbnd       64   63   66      11.50      11.50
+strbnd       64   63   68      11.50      11.50
+strbnd       65   63   68      11.50      11.50
+strbnd       43   69   62      18.70      18.70
+strbnd       43   69   65      11.50      11.50
+strbnd       43   69   68      18.70      18.70
+strbnd       43   69   69      18.70      18.70
+strbnd       60   69   62      18.70      18.70
+strbnd       60   69   63      18.70      18.70
+strbnd       60   69   64      11.50      11.50
+strbnd       60   69   68      18.70      18.70
+strbnd       60   69   69      18.70      18.70
+strbnd       62   69   64      11.50      11.50
+strbnd       62   69   65      11.50      11.50
+strbnd       62   69   69      18.70      18.70
+strbnd       64   69   68      11.50      11.50
+strbnd       64   69   69      11.50      11.50
+strbnd       65   69   68      11.50      11.50
+strbnd       65   69   69      11.50      11.50
+strbnd       68   69   69      18.70      18.70
+strbnd       69   69   69      18.70      18.70
+strbnd       62   70   62      14.40      14.40
+strbnd       62   70   71      14.40      14.40
+strbnd       71   70   71      14.40      14.40
+
+
+      ###############################
+      ##                           ##
+      ##  Urey-Bradley Parameters  ##
+      ##                           ##
+      ###############################
+
+
+ureybrad     74   73   74      -7.60     1.5537
+
+
+      ####################################
+      ##                                ##
+      ##  Out-of-Plane Bend Parameters  ##
+      ##                                ##
+      ####################################
+
+
+opbend        2    1    0    0            41.70
+opbend        3    1    0    0            70.50
+opbend        4    1    0    0            12.90
+opbend        7    1    0    0            41.70
+opbend        8    1    0    0             0.70
+opbend       38    1    0    0            12.90
+opbend       39    1    0    0             3.60
+opbend       40    1    0    0            41.70
+opbend        1    3    0    0           107.90
+opbend        2    3    0    0            49.60
+opbend        5    3    0    0            54.00
+opbend        7    3    0    0            49.60
+opbend        8    3    0    0            20.90
+opbend       15    3    0    0            49.60
+opbend       40    3    0    0            49.60
+opbend        3   15    0    0            14.40
+opbend        7   15    0    0            14.40
+opbend       16   15    0    0            14.40
+opbend       40   15    0    0            14.40
+opbend        8   17    0    0            14.40
+opbend       17   17    0    0            14.40
+opbend       18   17    0    0            15.10
+opbend       19   17    0    0            14.40
+opbend       21   17    0    0            14.40
+opbend        8   22    0    0            14.40
+opbend       22   22    0    0            14.40
+opbend       23   22    0    0            15.10
+opbend       24   22    0    0            14.40
+opbend       22   24    0    0            34.50
+opbend       25   24    0    0            12.90
+opbend       26   24    0    0            15.10
+opbend       28   24    0    0            15.10
+opbend        8   26    0    0            14.40
+opbend       24   26    0    0            14.40
+opbend       26   26    0    0            14.40
+opbend       27   26    0    0            14.40
+opbend       29   26    0    0            14.40
+opbend       24   28    0    0            14.40
+opbend       27   28    0    0            14.40
+opbend       29   28    0    0            14.40
+opbend        2   30    0    0           121.60
+opbend        7   30    0    0           121.60
+opbend        8   30    0    0           121.60
+opbend       31   30    0    0           118.70
+opbend       32   30    0    0           118.70
+opbend       33   30    0    0           122.30
+opbend        1   39    0    0             1.40
+opbend       44   43    0    0            15.10
+opbend       46   43    0    0            15.10
+opbend       49   43    0    0           133.10
+opbend       53   43    0    0            14.40
+opbend       54   43    0    0            14.40
+opbend       63   43    0    0           133.10
+opbend       69   43    0    0           133.10
+opbend       72   43    0    0             0.00
+opbend       43   44    0    0            14.40
+opbend       44   44    0    0            14.40
+opbend       45   44    0    0            14.40
+opbend       47   44    0    0            14.40
+opbend       49   44    0    0            14.40
+opbend       53   44    0    0            14.40
+opbend       43   46    0    0            14.40
+opbend       45   46    0    0            14.40
+opbend       50   46    0    0            57.60
+opbend       47   48    0    0            14.40
+opbend       50   48    0    0            18.00
+opbend       44   49    0    0            14.40
+opbend       47   49    0    0            14.40
+opbend       51   49    0    0            46.80
+opbend       54   49    0    0            21.60
+opbend       58   49    0    0            14.40
+opbend       49   51    0    0            14.40
+opbend       52   51    0    0            14.40
+opbend       59   51    0    0            14.40
+opbend       43   53    0    0            14.40
+opbend       44   53    0    0           121.60
+opbend       47   53    0    0           118.70
+opbend       54   53    0    0            20.90
+opbend       55   53    0    0            86.30
+opbend       58   53    0    0            86.30
+opbend       43   54    0    0            14.40
+opbend       49   54    0    0            14.40
+opbend       53   54    0    0            14.40
+opbend       54   54    0    0            14.40
+opbend       56   54    0    0            14.40
+opbend       57   54    0    0            14.40
+opbend       60   54    0    0            14.40
+opbend       49   58    0    0            15.10
+opbend       53   58    0    0            15.10
+opbend       59   58    0    0            12.90
+
+
+      ############################
+      ##                        ##
+      ##  Torsional Parameters  ##
+      ##                        ##
+      ############################
+
+
+torsion       3    1    2    3      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3    1    2    6      0.000 0.0 1   0.000 180.0 2  -0.126 0.0 3
+torsion       3    1    2   30     -0.856 0.0 1   0.048 180.0 2  -1.842 0.0 3
+torsion       4    1    2    3      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1    2    6      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1    2   30      0.000 0.0 1   8.000 180.0 2   0.000 0.0 3
+torsion       2    1    3    2     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       2    1    3    5      1.000 0.0 1   2.250 180.0 2  -2.250 0.0 3
+torsion       2    1    3    7     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       2    1    3   40     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       4    1    3    2      0.000 0.0 1   1.000 180.0 2   0.800 0.0 3
+torsion       4    1    3    5      0.000 0.0 1   1.000 180.0 2  -0.550 0.0 3
+torsion       4    1    3    7      0.000 0.0 1   1.000 180.0 2   0.800 0.0 3
+torsion       4    1    3    8      0.000 0.0 1   1.000 180.0 2   0.800 0.0 3
+torsion       4    1    3   40      0.000 0.0 1   1.000 180.0 2   0.800 0.0 3
+torsion       7    1    3    2     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       7    1    3    5      1.000 0.0 1   2.250 180.0 2  -2.250 0.0 3
+torsion       7    1    3    7     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       7    1    3   40     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion      40    1    3    2     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion      40    1    3    5      1.000 0.0 1   2.250 180.0 2  -2.250 0.0 3
+torsion      40    1    3    7     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       3    1    7    3      0.794 0.0 1  -0.639 180.0 2   0.720 0.0 3
+torsion       3    1    7    6      0.000 0.0 1   0.000 180.0 2  -0.126 0.0 3
+torsion       3    1    7    7      1.999 0.0 1   0.021 180.0 2   0.000 0.0 3
+torsion       3    1    7    8      1.999 0.0 1   0.021 180.0 2   0.000 0.0 3
+torsion       3    1    7   30     -0.856 0.0 1   0.048 180.0 2  -1.842 0.0 3
+torsion       4    1    7    3      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1    7    6      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1    7    7      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1    7    8      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1    7   30      0.000 0.0 1   8.000 180.0 2   0.000 0.0 3
+torsion       4    1    8    8      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1    8    9      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      38    1    8    8      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      38    1    8    9      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      39    1    8    8      0.982 0.0 1   0.994 180.0 2   0.170 0.0 3
+torsion      39    1    8    9      0.000 0.0 1   0.000 180.0 2  -0.126 0.0 3
+torsion       3    1   40    6      0.000 0.0 1   0.000 180.0 2  -0.126 0.0 3
+torsion       4    1   40    6      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       4    1   39    1      0.000 0.0 1   4.000 180.0 2   0.000 0.0 3
+torsion       8    1   39    1      0.000 0.0 1   4.500 180.0 2   0.000 0.0 3
+torsion      38    1   39    1      0.000 0.0 1   4.000 180.0 2   0.000 0.0 3
+torsion       1    2    3    1      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1    2    3    5      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1    2    3   15      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       6    2    3    1      0.000 0.0 1   0.000 180.0 2  -0.010 0.0 3
+torsion       6    2    3    5      0.000 0.0 1   0.000 180.0 2   0.235 0.0 3
+torsion       6    2    3   15      0.000 0.0 1   0.000 180.0 2  -0.010 0.0 3
+torsion      41    2    3    1     -0.397 0.0 1   2.196 180.0 2  -0.371 0.0 3
+torsion      41    2    3    5      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      41    2    3   15     -0.397 0.0 1   2.196 180.0 2  -0.371 0.0 3
+torsion       1    2   30   31     -0.059 0.0 1   1.900 180.0 2  -0.045 0.0 3
+torsion       1    2   30   32      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1    2   30   33     -0.059 0.0 1   1.900 180.0 2  -0.045 0.0 3
+torsion       6    2   30   31     -0.154 0.0 1   0.044 180.0 2  -0.086 0.0 3
+torsion       6    2   30   32      0.000 0.0 1   0.000 180.0 2   0.235 0.0 3
+torsion       6    2   30   33     -0.154 0.0 1   0.044 180.0 2  -0.086 0.0 3
+torsion       3    2   41   42      1.239 0.0 1  -0.405 180.0 2   0.035 0.0 3
+torsion       6    2   41   42      0.000 0.0 1  -0.081 180.0 2   0.370 0.0 3
+torsion       1    3    7    1     -1.688 0.0 1   4.249 180.0 2   0.000 0.0 3
+torsion       1    3    7    6      0.000 0.0 1   0.000 180.0 2  -0.010 0.0 3
+torsion       1    3    7    7      0.447 0.0 1   1.707 180.0 2  -1.342 0.0 3
+torsion       1    3    7    8      0.447 0.0 1   1.707 180.0 2  -1.342 0.0 3
+torsion       1    3    7   15     -2.118 0.0 1   1.173 180.0 2   0.000 0.0 3
+torsion       1    3    7   16      2.225 0.0 1  -1.252 180.0 2  -1.067 0.0 3
+torsion       1    3    7   35     -0.397 0.0 1   2.196 180.0 2  -0.371 0.0 3
+torsion       1    3    7   41     -0.397 0.0 1   2.196 180.0 2  -0.371 0.0 3
+torsion       5    3    7    1      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5    3    7    6      0.000 0.0 1   0.000 180.0 2   0.235 0.0 3
+torsion       5    3    7    7      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5    3    7    8      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5    3    7   15      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5    3    7   16      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5    3    7   35      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       5    3    7   41      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      15    3    7    1     -1.804 0.0 1   3.612 180.0 2  -0.196 0.0 3
+torsion      15    3    7    6      0.000 0.0 1   0.000 180.0 2  -0.010 0.0 3
+torsion      15    3    7    7      0.355 0.0 1   1.478 180.0 2  -0.896 0.0 3
+torsion      15    3    7    8      0.355 0.0 1   1.478 180.0 2  -0.896 0.0 3
+torsion      15    3    7   15     -2.118 0.0 1   1.173 180.0 2   0.000 0.0 3
+torsion      15    3    7   16      2.225 0.0 1  -1.252 180.0 2  -1.067 0.0 3
+torsion      15    3    7   41     -0.397 0.0 1   2.196 180.0 2  -0.371 0.0 3
+torsion       1    3    8    7      0.281 0.0 1   0.664 180.0 2  -0.847 0.0 3
+torsion       1    3    8    8     -0.475 0.0 1   0.775 180.0 2   0.042 0.0 3
+torsion       1    3    8    9      0.000 0.0 1   0.000 180.0 2   0.230 0.0 3
+torsion       5    3    8    7      1.091 0.0 1   0.448 180.0 2   0.596 0.0 3
+torsion       5    3    8    8      0.454 0.0 1   0.080 180.0 2  -0.310 0.0 3
+torsion       5    3    8    9     -0.154 0.0 1   0.044 180.0 2  -0.086 0.0 3
+torsion       2    3   15    7     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       2    3   15   16     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       5    3   15    7      1.000 0.0 1   2.250 180.0 2  -2.250 0.0 3
+torsion       5    3   15   16      1.000 0.0 1   2.250 180.0 2  -2.250 0.0 3
+torsion       7    3   15    7     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       7    3   15   16     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion      40    3   15    7     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion      40    3   15   16     -1.000 0.0 1   2.000 180.0 2   2.000 0.0 3
+torsion       1    3   40    6      0.000 0.0 1   0.000 180.0 2  -0.010 0.0 3
+torsion       5    3   40    6      0.000 0.0 1   0.000 180.0 2   0.235 0.0 3
+torsion      15    3   40    6      0.000 0.0 1   0.000 180.0 2  -0.010 0.0 3
+torsion       1    7    7    6      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       1    7    7    8      0.774 0.0 1  -1.686 180.0 2   0.000 0.0 3
+torsion       1    7    7   10     -1.094 0.0 1   0.621 180.0 2   0.018 0.0 3
+torsion       3    7    7    6      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
+torsion       3    7    7    8      1.343 0.0 1   0.135 180.0 2   0.000 0.0 3
+torsion       3    7    7   10     -0.538 0.0 1   0.703 180.0 2  -0.166 0.0 3
+torsion       6    7    7    6      0.000 0.0 1   0.000 180.0 2   0.299 0.0 3
+torsion       6    7    7    8      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       6    7    7   10      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       6    7    7   30      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
+torsion       6    7    7   35      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       6    7    7   41      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       8    7    7   30      1.343 0.0 1   0.135 180.0 2   0.000 0.0 3
+torsion       8    7    7   35     -0.282 0.0 1  -0.258 180.0 2   0.000 0.0 3
+torsion       8    7    7   41     -0.282 0.0 1  -0.258 180.0 2   0.000 0.0 3
+torsion      10    7    7   17     -0.538 0.0 1   0.703 180.0 2  -0.166 0.0 3
+torsion      10    7    7   30     -0.538 0.0 1   0.703 180.0 2  -0.166 0.0 3
+torsion      10    7    7   35     -1.094 0.0 1   0.621 180.0 2   0.018 0.0 3
+torsion      10    7    7   41     -1.094 0.0 1   0.621 180.0 2   0.018 0.0 3
+torsion       1    7    8    3     -0.508 0.0 1  -0.213 180.0 2  -0.337 0.0 3
+torsion       1    7    8    7     -0.899 0.0 1   1.078 180.0 2  -0.341 0.0 3
+torsion       1    7    8    8      0.370 0.0 1   0.594 180.0 2  -0.226 0.0 3
+torsion       1    7    8    9      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       1    7    8   10      0.192 0.0 1  -0.115 180.0 2  -0.309 0.0 3
+torsion       1    7    8   12     -0.870 0.0 1   0.910 180.0 2  -0.718 0.0 3
+torsion       1    7    8   17     -2.284 0.0 1   1.340 180.0 2   0.000 0.0 3
+torsion       1    7    8   22     -3.042 0.0 1   1.086 180.0 2   0.000 0.0 3
+torsion       1    7    8   26      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1    7    8   30      0.165 0.0 1   1.400 180.0 2   0.000 0.0 3
+torsion       1    7    8   14      3.405 0.0 1   2.860 180.0 2  -0.401 0.0 3
+torsion       3    7    8    3     -3.063 0.0 1  -0.952 180.0 2   0.398 0.0 3
+torsion       3    7    8    7      1.148 0.0 1  -0.289 180.0 2  -0.557 0.0 3
+torsion       3    7    8    8      2.523 0.0 1   0.931 180.0 2  -0.410 0.0 3
+torsion       3    7    8    9      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
+torsion       3    7    8   10     -1.664 0.0 1  -0.531 180.0 2   0.000 0.0 3
+torsion       3    7    8   12     -2.400 0.0 1   0.550 180.0 2   0.000 0.0 3
+torsion       3    7    8   17     -3.229 0.0 1   0.588 180.0 2   0.000 0.0 3
+torsion       3    7    8   22     -1.155 0.0 1   1.249 180.0 2   0.000 0.0 3
+torsion       3    7    8   26      0.139 0.0 1  -0.814 180.0 2   0.000 0.0 3
+torsion       3    7    8   30     -1.178 0.0 1   1.055 180.0 2   0.000 0.0 3
+torsion       3    7    8   14      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       6    7    8    3      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
+torsion       6    7    8    7      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       6    7    8    8      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       6    7    8    9      0.000 0.0 1   0.000 180.0 2   0.299 0.0 3
+torsion       6    7    8   10      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       6    7    8   12      0.000 0.0 1   0.000 180.0 2   0.475 0.0 3
+torsion       6    7    8   17      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       6    7    8   22      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       6    7    8   26      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion       6    7    8   30      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
+torsion       6    7    8   14      0.000 0.0 1   0.000 180.0 2   0.475 0.0 3
+torsion       7    7    8    8      0.856 0.0 1   0.841 180.0 2  -0.374 0.0 3
+torsion       7    7    8    9      0.000 0.0 1   0.000 180.0 2   0.091 0.0 3
+torsion       8    7    8    7     -0.631 0.0 1   1.067 180.0 2  -0.703 0.0 3
+torsion       8    7    8    8     -0.631 0.0 1   1.067 180.0 2  -0.703 0.0 3
+torsion       8    7    8    9      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion      10    7    8    9      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion      30    7    8    3     -2.457 0.0 1   0.853 180.0 2  -0.025 0.0 3
+torsion      30    7    8    7     -1.349 0.0 1   0.221 180.0 2  -0.157 0.0 3
+torsion      30    7    8    8      0.267 0.0 1  -0.324 180.0 2  -0.321 0.0 3
+torsion      30    7    8    9      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
+torsion      30    7    8   10     -0.538 0.0 1   0.703 180.0 2  -0.166 0.0 3
+torsion      30    7    8   12     -2.400 0.0 1   0.550 180.0 2   0.000 0.0 3
+torsion      30    7    8   17     -3.229 0.0 1   0.588 180.0 2   0.000 0.0 3
+torsion      30    7    8   22     -1.155 0.0 1   1.249 180.0 2   0.000 0.0 3
+torsion      30    7    8   26      0.139 0.0 1  -0.814 180.0 2   0.000 0.0 3
+torsion      30    7    8   30     -1.178 0.0 1   1.055 180.0 2   0.000 0.0 3
+torsion      35    7    8    7     -1.602 0.0 1   1.213 180.0 2  -0.466 0.0 3
+torsion      35    7    8    9      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion      35    7    8   10     -1.094 0.0 1   0.621 180.0 2   0.018 0.0 3
+torsion      35    7    8   12     -1.070 0.0 1   1.510 180.0 2  -0.718 0.0 3
+torsion      35    7    8   17     -2.284 0.0 1   1.340 180.0 2   0.000 0.0 3
+torsion      35    7    8   22     -3.042 0.0 1   1.086 180.0 2   0.000 0.0 3
+torsion      35    7    8   26     -1.642 0.0 1  -1.232 180.0 2   0.000 0.0 3
+torsion      35    7    8   30      0.165 0.0 1   1.400 180.0 2   0.000 0.0 3
+torsion      41    7    8    3     -0.536 0.0 1   0.869 180.0 2  -0.995 0.0 3
+torsion      41    7    8    7     -1.602 0.0 1   1.213 180.0 2  -0.466 0.0 3
+torsion      41    7    8    8      0.122 0.0 1   0.091 180.0 2   0.024 0.0 3
+torsion      41    7    8    9      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion      41    7    8   10     -1.094 0.0 1   0.621 180.0 2   0.018 0.0 3
+torsion      41    7    8   12     -1.070 0.0 1   1.510 180.0 2  -0.718 0.0 3
+torsion      41    7    8   17     -2.284 0.0 1   1.340 180.0 2   0.000 0.0 3
+torsion      41    7    8   22     -3.042 0.0 1   1.086 180.0 2   0.000 0.0 3
+torsion      41    7    8   26     -1.642 0.0 1  -1.232 180.0 2   0.000 0.0 3
+torsion      41    7    8   30      0.165 0.0 1   1.400 180.0 2   0.000 0.0 3
+torsion       6    7   10   11      0.000 0.0 1   0.000 180.0 2   0.266 0.0 3
+torsion       7    7   10   11     -1.372 0.0 1   0.232 180.0 2   0.400 0.0 3
+torsion       8    7   10   11     -1.372 0.0 1   0.232 180.0 2   0.400 0.0 3
+torsion       3    7   15    3     -0.240 0.0 1  -3.086 180.0 2  -1.829 0.0 3
+torsion       3    7   15   16      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       6    7   15    3      0.000 0.0 1   0.000 180.0 2  -0.126 0.0 3
+torsion       6    7   15   16      0.000 0.0 1   0.000 180.0 2  -0.126 0.0 3
+torsion      16    7   15    3      3.089 0.0 1   5.376 180.0 2  -1.829 0.0 3
+torsion      16    7   15   16      2.216 0.0 1   0.215 180.0 2   0.810 0.0 3
+torsion      30    7   15    3     -0.240 0.0 1  -3.086 180.0 2  -1.829 0.0 3
+torsion      30    7   15   16      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3    7   16    9      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
+torsion       3    7   16   16     -0.928 0.0 1   1.027 180.0 2   0.000 0.0 3
+torsion       6    7   16    9      0.000 0.0 1   0.000 180.0 2   0.299 0.0 3
+torsion       6    7   16   16      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion      15    7   16    9      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion      15    7   16   16     -0.201 0.0 1   0.687 180.0 2   0.000 0.0 3
+torsion      30    7   16    9      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
+torsion      30    7   16   16     -0.928 0.0 1   1.027 180.0 2   0.000 0.0 3
+torsion      41    7   16    9      0.000 0.0 1   0.000 180.0 2   0.500 0.0 3
+torsion      41    7   16   16     -0.201 0.0 1   0.687 180.0 2   0.000 0.0 3
+torsion       1    7   30   31     -0.059 0.0 1   1.900 180.0 2  -0.045 0.0 3
+torsion       1    7   30   32      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       1    7   30   33     -0.059 0.0 1   1.900 180.0 2  -0.045 0.0 3
+torsion       6    7   30   31     -0.154 0.0 1   0.044 180.0 2  -0.086 0.0 3
+torsion       6    7   30   32      0.000 0.0 1   0.000 180.0 2   0.235 0.0 3
+torsion       6    7   30   33     -0.154 0.0 1   0.044 180.0 2  -0.086 0.0 3
+torsion       7    7   30   31      0.000 0.0 1  -0.489 180.0 2   0.000 0.0 3
+torsion       7    7   30   32      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       7    7   30   33      0.000 0.0 1  -0.489 180.0 2   0.000 0.0 3
+torsion       8    7   30   31      0.000 0.0 1  -0.489 180.0 2   0.000 0.0 3
+torsion       8    7   30   32      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       8    7   30   33      0.000 0.0 1  -0.489 180.0 2   0.000 0.0 3
+torsion      15    7   30   31     -0.059 0.0 1   1.900 180.0 2  -0.045 0.0 3
+torsion      15    7   30   32      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      15    7   30   33     -0.059 0.0 1   1.900 180.0 2  -0.045 0.0 3
+torsion      16    7   30   31      0.000 0.0 1  -0.489 180.0 2   0.000 0.0 3
+torsion      16    7   30   32      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      16    7   30   33      0.000 0.0 1  -0.489 180.0 2   0.000 0.0 3
+torsion       3    7   35   37     -0.107 0.0 1   0.512 180.0 2   0.365 0.0 3
+torsion       6    7   35   37      0.072 0.0 1  -0.012 180.0 2   0.563 0.0 3
+torsion       7    7   35   37     -0.107 0.0 1   0.512 180.0 2   0.365 0.0 3
+torsion       8    7   35   37     -0.107 0.0 1   0.512 180.0 2   0.365 0.0 3
+torsion       3    7   41   16      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       3    7   41   42      1.239 0.0 1  -0.405 180.0 2   0.035 0.0 3
+torsion       6    7   41   16      0.000 0.0 1   0.000 180.0 2  -0.126 0.0 3
+torsion       6    7   41   42      0.000 0.0 1  -0.081 180.0 2   0.370 0.0 3
+torsion       7    7   41   42      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion       8    7   41   42      0.000 0.0 1   0.000 180.0 2   0.000 0.0 3
+torsion      16    7   41   16      2.216 0.0 1   0.215 180.0 2   0.810 0.0 3
+torsion      16    7   41   42     -0.939 0.0 1  -0.159 180.0 2   0.246 0.0 3
+torsion       1    8    8    8     -0.535 0.0 1  -0.110 180.0 2  -0.073 0.0 3
+torsion       1    8    8    9      0.000 0.0 1   0.000 180.0 2   0.374 0.0 3
+torsion       3    8    8    7     -0.257 0.0 1  -0.220 180.0 2   0.000 0.0 3
+torsion       3    8    8    9      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
+torsion       7    8    8    8      0.152 0.0 1  -0.231 180.0 2   0.378 0.0 3
+torsion       7    8    8    9      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       7    8    8   12      0.250 0.0 1   0.160 180.0 2  -1.805 0.0 3
+torsion       7    8    8   30     -4.257 0.0 1  -0.220 180.0 2   0.000 0.0 3
+torsion       8    8    8    8      0.152 0.0 1  -0.231 180.0 2   0.378 0.0 3
+torsion       8    8    8    9      0.000 0.0 1   0.000 180.0 2   0.341 0.0 3
+torsion       8    8    8   35      0.000 0.0 1   0.064 180.0 2   0.605 0.0 3
+torsion       9    8    8    9      0.000 0.0 1   0.000 180.0 2   0.299 0.0 3
+torsion       9    8    8   12      0.000 0.0 1   0.000 180.0 2   0.475 0.0 3
+torsion       9    8    8   30      0.000 0.0 1   0.000 180.0 2   0.180 0.0 3
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+torsion      47   49   54   56      0.000 0.0 1   9.548 180.0 2   0.000 0.0 3
+torsion      51   49   54   54      0.000 0.0 1   5.322 180.0 2   0.000 0.0 3
+torsion      51   49   54   56      0.000 0.0 1   4.112 180.0 2   0.000 0.0 3
+torsion      47   49   58   53      0.000 0.0 1   2.000 180.0 2   0.000 0.0 3
+torsion      47   49   58   59      0.000 0.0 1   2.000 180.0 2   0.000 0.0 3
+torsion      51   49   58   53      0.000 0.0 1   2.000 180.0 2   0.000 0.0 3
+torsion      51   49   58   59      0.000 0.0 1   2.000 180.0 2   0.000 0.0 3
+torsion      55   53   54   54      0.000 0.0 1   2.654 180.0 2   0.000 0.0 3
+torsion      55   53   54   56      0.000 0.0 1   3.756 180.0 2   0.000 0.0 3
+torsion      55   53   54   60      0.000 0.0 1   4.085 180.0 2   0.000 0.0 3
+torsion      58   53   54   54      0.000 0.0 1   5.537 180.0 2   0.000 0.0 3
+torsion      58   53   54   56      0.000 0.0 1   6.277 180.0 2   0.000 0.0 3
+torsion      58   53   54   60      0.000 0.0 1   2.346 180.0 2   0.000 0.0 3
+torsion      43   53   58   53      0.000 0.0 1   2.500 180.0 2   0.000 0.0 3
+torsion      43   53   58   59      0.000 0.0 1   3.300 180.0 2   0.000 0.0 3
+torsion      44   53   58   49      0.000 0.0 1   2.000 180.0 2   0.000 0.0 3
+torsion      44   53   58   59      0.000 0.0 1   2.000 180.0 2   0.000 0.0 3
+torsion      54   53   58   53      0.000 0.0 1   1.000 180.0 2   0.000 0.0 3
+torsion      54   53   58   59      0.000 0.0 1   2.500 180.0 2   0.000 0.0 3
+torsion      55   53   58   49      0.000 0.0 1   8.000 180.0 2   0.000 0.0 3
+torsion      55   53   58   53      0.000 0.0 1   3.100 180.0 2   0.000 0.0 3
+torsion      55   53   58   59      0.000 0.0 1   1.155 180.0 2   0.000 0.0 3
+torsion      43   54   54   49      0.000 0.0 1   7.934 180.0 2   0.000 0.0 3
+torsion      43   54   54   53      0.000 0.0 1  -9.000 180.0 2   0.000 0.0 3
+torsion      43   54   54   56      0.000 0.0 1   1.094 180.0 2   0.000 0.0 3
+torsion      43   54   54   60      0.000 0.0 1   5.133 180.0 2   0.000 0.0 3
+torsion      49   54   54   57      0.000 0.0 1   7.193 180.0 2   0.000 0.0 3
+torsion      53   54   54   57      0.000 0.0 1   6.193 180.0 2   0.000 0.0 3
+torsion      56   54   54   57      0.000 0.0 1   4.226 180.0 2   0.000 0.0 3
+torsion      57   54   54   60      0.000 0.0 1   6.519 180.0 2   0.000 0.0 3
+torsion      53   54   60   61      0.000 0.0 1   0.000 180.0 2   0.319 0.0 3
+torsion      54   54   60   61      0.000 0.0 1   0.000 180.0 2  -0.091 0.0 3
+torsion      61   60   62   70      0.000 0.0 1   0.000 180.0 2  -0.070 0.0 3
+torsion      61   60   62   72      0.000 0.0 1   0.000 180.0 2   0.169 0.0 3
+torsion      63   60   62   70      0.000 0.0 1  -2.500 180.0 2  -0.603 0.0 3
+torsion      63   60   62   72      0.000 0.0 1  -0.580 180.0 2   0.980 0.0 3
+torsion      69   60   62   70      0.000 0.0 1  -2.500 180.0 2  -0.603 0.0 3
+torsion      69   60   62   72      0.000 0.0 1  -0.580 180.0 2   0.980 0.0 3
+torsion      61   60   63   62      0.000 0.0 1   0.000 180.0 2   0.380 0.0 3
+torsion      61   60   63   63      0.000 0.0 1   0.000 180.0 2   0.380 0.0 3
+torsion      61   60   63   64      0.000 0.0 1   0.000 180.0 2   0.380 0.0 3
+torsion      61   60   63   68      0.000 0.0 1   0.000 180.0 2   0.380 0.0 3
+torsion      62   60   63   62      0.000 0.0 1  -3.500 180.0 2   0.380 0.0 3
+torsion      62   60   63   63      0.000 0.0 1   3.500 180.0 2  -0.370 0.0 3
+torsion      62   60   63   64      0.000 0.0 1   0.000 180.0 2   0.382 0.0 3
+torsion      62   60   63   68      0.000 0.0 1  -3.500 180.0 2   0.380 0.0 3
+torsion      61   60   69   62      0.000 0.0 1   0.000 180.0 2   0.480 0.0 3
+torsion      61   60   69   64      0.000 0.0 1   0.000 180.0 2   0.480 0.0 3
+torsion      61   60   69   68      0.000 0.0 1   0.000 180.0 2   0.480 0.0 3
+torsion      61   60   69   69      0.000 0.0 1   0.000 180.0 2   0.480 0.0 3
+torsion      62   60   69   62      0.000 0.0 1  -1.500 180.0 2   0.280 0.0 3
+torsion      62   60   69   64      0.000 0.0 1   0.000 180.0 2   0.280 0.0 3
+torsion      62   60   69   68      0.000 0.0 1  -1.500 180.0 2   0.280 0.0 3
+torsion      62   60   69   69      0.000 0.0 1   3.000 180.0 2  -0.370 0.0 3
+torsion      63   62   63   43      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      63   62   63   60      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      63   62   63   63      0.000 0.0 1   0.000 180.0 2   0.786 0.0 3
+torsion      63   62   63   64      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      63   62   63   65      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      70   62   63   63      0.000 0.0 1   0.000 180.0 2   0.886 0.0 3
+torsion      70   62   63   64      0.000 0.0 1   0.000 180.0 2  -0.070 0.0 3
+torsion      72   62   63   63     -1.500 0.0 1   2.000 180.0 2   0.186 0.0 3
+torsion      72   62   63   64      0.000 0.0 1   0.000 180.0 2   0.686 0.0 3
+torsion      69   62   69   43      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      69   62   69   60      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      69   62   69   64      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      69   62   69   65      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      69   62   69   69      2.000 0.0 1  -1.500 180.0 2   0.886 0.0 3
+torsion      70   62   69   64      0.000 0.0 1   0.000 180.0 2  -0.070 0.0 3
+torsion      70   62   69   69      0.000 0.0 1   0.000 180.0 2   0.886 0.0 3
+torsion      72   62   69   64      0.000 0.0 1   0.000 180.0 2   0.686 0.0 3
+torsion      72   62   69   69     -1.500 0.0 1   2.000 180.0 2   0.186 0.0 3
+torsion      60   62   70   62     -2.000 0.0 1  -1.680 180.0 2  -0.800 0.0 3
+torsion      60   62   70   71      0.000 0.0 1   0.000 180.0 2   0.990 0.0 3
+torsion      63   62   70   62     -2.000 0.0 1  -1.680 180.0 2  -0.800 0.0 3
+torsion      63   62   70   71      0.000 0.0 1   0.000 180.0 2   0.990 0.0 3
+torsion      69   62   70   62     -2.000 0.0 1  -1.680 180.0 2  -0.800 0.0 3
+torsion      69   62   70   71      0.000 0.0 1   0.000 180.0 2   0.990 0.0 3
+torsion      43   63   63   63      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      43   63   63   64      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      43   63   63   66      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      60   63   63   62      0.000 0.0 1   0.500 180.0 2   0.486 0.0 3
+torsion      60   63   63   63      0.000 0.0 1   0.000 180.0 2  -0.286 0.0 3
+torsion      60   63   63   64      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      62   63   63   62      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      62   63   63   63      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      62   63   63   64      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      62   63   63   66      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      62   63   63   68      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      63   63   63   63      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      63   63   63   64      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      63   63   63   65      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      63   63   63   66      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      63   63   63   68      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      64   63   63   64      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      64   63   63   65      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      64   63   63   66      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      64   63   63   68      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      65   63   63   66      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      66   63   63   68      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      63   63   66   67     -3.500 0.0 1   1.000 180.0 2   0.186 0.0 3
+torsion      64   63   66   67      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      43   63   68   63      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      60   63   68   63      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      63   63   68   63      0.000 0.0 1   0.000 180.0 2   0.886 0.0 3
+torsion      64   63   68   63      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      65   63   68   63      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      69   68   69   43      0.000 0.0 1   0.000 180.0 2   0.086 0.0 3
+torsion      69   68   69   60      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      69   68   69   64      0.000 0.0 1   0.000 180.0 2   0.286 0.0 3
+torsion      69   68   69   65      0.000 0.0 1   0.000 180.0 2   0.386 0.0 3
+torsion      69   68   69   69      3.000 0.0 1  -3.000 180.0 2  -0.886 0.0 3
+torsion      43   69   69   64      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      43   69   69   69      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      60   69   69   62      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      60   69   69   64      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      60   69   69   69      0.000 0.0 1   0.000 180.0 2   0.886 0.0 3
+torsion      62   69   69   62      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      62   69   69   64      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      62   69   69   68      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      62   69   69   69      0.000 0.0 1   0.000 180.0 2   0.886 0.0 3
+torsion      64   69   69   64      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      64   69   69   65      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      64   69   69   68      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      64   69   69   69      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      65   69   69   69      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      68   69   69   69      0.000 0.0 1   0.000 180.0 2   0.186 0.0 3
+torsion      69   69   69   69      0.000 0.0 1   0.000 180.0 2   0.886 0.0 3
+
+
+      #############################
+      ##                         ##
+      ##  Pi-Torsion Parameters  ##
+      ##                         ##
+      #############################
+
+
+pitors        1    3            6.85
+pitors        3   15            6.85
+pitors       17   17            6.85
+pitors       22   22            6.85
+pitors       22   24            6.85
+pitors       24   26            6.85
+pitors       24   28            6.85
+pitors       26   26            6.85
+pitors       43   44            5.85
+pitors       43   46            5.85
+pitors       43   53            5.85
+pitors       43   54            5.85
+pitors       44   44            5.85
+pitors       44   45            5.85
+pitors       44   47            5.85
+pitors       44   49            5.85
+pitors       44   53            5.85
+pitors       45   46            5.85
+pitors       47   48            5.85
+pitors       47   49            5.85
+pitors       47   53            5.85
+pitors       49   54            5.85
+pitors       49   58            9.85
+pitors       53   54            5.85
+pitors       53   58            5.85
+pitors       54   54            7.85
+
+
+      ##################################
+      ##                              ##
+      ##  Torsion-Torsion Parameters  ##
+      ##                              ##
+      ##################################
+
+
+tortors       3    1    2    3    1        25   25
+  -180.0   -180.0     0.00000
+  -165.0   -180.0    -0.15918
+  -150.0   -180.0    -0.46924
+  -135.0   -180.0    -0.94887
+  -120.0   -180.0    -1.41919
+  -105.0   -180.0    -1.89608
+   -90.0   -180.0    -2.35024
+   -75.0   -180.0    -2.81648
+   -60.0   -180.0    -3.17758
+   -45.0   -180.0    -2.91092
+   -30.0   -180.0    -1.84916
+   -15.0   -180.0    -0.61868
+     0.0   -180.0     1.44957
+    15.0   -180.0    -0.61868
+    30.0   -180.0    -1.84916
+    45.0   -180.0    -2.91092
+    60.0   -180.0    -3.17758
+    75.0   -180.0    -2.81793
+    90.0   -180.0    -2.34954
+   105.0   -180.0    -1.91578
+   120.0   -180.0    -1.41919
+   135.0   -180.0    -0.94887
+   150.0   -180.0    -0.46924
+   165.0   -180.0    -0.15918
+   180.0   -180.0     0.00000
+  -180.0   -165.0    -0.03043
+  -165.0   -165.0    -0.40282
+  -150.0   -165.0    -0.84288
+  -135.0   -165.0    -1.22723
+  -120.0   -165.0    -1.58634
+  -105.0   -165.0    -1.98317
+   -90.0   -165.0    -2.46682
+   -75.0   -165.0    -2.96238
+   -60.0   -165.0    -3.27921
+   -45.0   -165.0    -2.85897
+   -30.0   -165.0    -1.66034
+   -15.0   -165.0     0.28654
+     0.0   -165.0     0.47583
+    15.0   -165.0    -0.59328
+    30.0   -165.0    -1.85441
+    45.0   -165.0    -2.72832
+    60.0   -165.0    -2.82977
+    75.0   -165.0    -2.43750
+    90.0   -165.0    -1.97978
+   105.0   -165.0    -1.47132
+   120.0   -165.0    -0.94989
+   135.0   -165.0    -0.44166
+   150.0   -165.0    -0.04055
+   165.0   -165.0     0.10146
+   180.0   -165.0    -0.03043
+  -180.0   -150.0    -0.05487
+  -165.0   -150.0    -0.49639
+  -150.0   -150.0    -0.83418
+  -135.0   -150.0    -1.02443
+  -120.0   -150.0    -1.24614
+  -105.0   -150.0    -1.65671
+   -90.0   -150.0    -2.17397
+   -75.0   -150.0    -2.73078
+   -60.0   -150.0    -2.95919
+   -45.0   -150.0    -2.36553
+   -30.0   -150.0    -0.65594
+   -15.0   -150.0     1.60921
+     0.0   -150.0     0.68197
+    15.0   -150.0    -0.47503
+    30.0   -150.0    -1.60792
+    45.0   -150.0    -2.28172
+    60.0   -150.0    -2.27657
+    75.0   -150.0    -1.84368
+    90.0   -150.0    -1.32072
+   105.0   -150.0    -0.79693
+   120.0   -150.0    -0.27502
+   135.0   -150.0     0.15792
+   150.0   -150.0     0.37394
+   165.0   -150.0     0.30007
+   180.0   -150.0    -0.05487
+  -180.0   -135.0     0.22137
+  -165.0   -135.0    -0.11507
+  -150.0   -135.0    -0.25069
+  -135.0   -135.0    -0.25120
+  -120.0   -135.0    -0.45372
+  -105.0   -135.0    -0.91494
+   -90.0   -135.0    -1.48283
+   -75.0   -135.0    -1.97985
+   -60.0   -135.0    -1.99291
+   -45.0   -135.0    -0.87317
+   -30.0   -135.0     2.15102
+   -15.0   -135.0     2.08125
+     0.0   -135.0     1.01469
+    15.0   -135.0    -0.13409
+    30.0   -135.0    -1.08446
+    45.0   -135.0    -1.57764
+    60.0   -135.0    -1.54005
+    75.0   -135.0    -1.11846
+    90.0   -135.0    -0.54882
+   105.0   -135.0    -0.14353
+   120.0   -135.0     0.35059
+   135.0   -135.0     0.78961
+   150.0   -135.0     0.82176
+   165.0   -135.0     0.59900
+   180.0   -135.0     0.22137
+  -180.0   -120.0     0.76282
+  -165.0   -120.0     0.65049
+  -150.0   -120.0     0.73226
+  -135.0   -120.0     0.80302
+  -120.0   -120.0     0.46767
+  -105.0   -120.0    -0.17578
+   -90.0   -120.0    -0.55868
+   -75.0   -120.0    -0.87022
+   -60.0   -120.0    -0.44624
+   -45.0   -120.0     1.42775
+   -30.0   -120.0     3.49117
+   -15.0   -120.0     2.47433
+     0.0   -120.0     1.40660
+    15.0   -120.0     0.51132
+    30.0   -120.0    -0.07964
+    45.0   -120.0    -0.49787
+    60.0   -120.0    -0.64487
+    75.0   -120.0    -0.35755
+    90.0   -120.0     0.18803
+   105.0   -120.0     0.54550
+   120.0   -120.0     0.97289
+   135.0   -120.0     1.16949
+   150.0   -120.0     1.15910
+   165.0   -120.0     1.05012
+   180.0   -120.0     0.76282
+  -180.0   -105.0     1.42827
+  -165.0   -105.0     1.50406
+  -150.0   -105.0     1.72284
+  -135.0   -105.0     1.64917
+  -120.0   -105.0     1.03764
+  -105.0   -105.0     0.56475
+   -90.0   -105.0     0.20084
+   -75.0   -105.0     0.20821
+   -60.0   -105.0     1.22814
+   -45.0   -105.0     2.98189
+   -30.0   -105.0     3.57647
+   -15.0   -105.0     2.65211
+     0.0   -105.0     1.95317
+    15.0   -105.0     1.65224
+    30.0   -105.0     1.43567
+    45.0   -105.0     0.92486
+    60.0   -105.0     0.55065
+    75.0   -105.0     0.46027
+    90.0   -105.0     0.60470
+   105.0   -105.0     1.02077
+   120.0   -105.0     1.33189
+   135.0   -105.0     1.51499
+   150.0   -105.0     1.50886
+   165.0   -105.0     1.53133
+   180.0   -105.0     1.42827
+  -180.0    -90.0     1.90401
+  -165.0    -90.0     2.03939
+  -150.0    -90.0     2.29924
+  -135.0    -90.0     1.79055
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+    45.0     60.0     0.00000
+    50.0     60.0     0.00000
+    55.0     60.0     0.00000
+    60.0     60.0     0.00000
+    65.0     60.0     0.00000
+    70.0     60.0     0.00000
+   -70.0     65.0     0.00000
+   -65.0     65.0     0.00000
+   -60.0     65.0     0.00000
+   -55.0     65.0     0.00000
+   -50.0     65.0     0.00000
+   -45.0     65.0     0.00000
+   -40.0     65.0     0.00000
+   -35.0     65.0     0.00000
+   -30.0     65.0     0.00000
+   -25.0     65.0     0.00000
+   -20.0     65.0     0.00000
+   -15.0     65.0     0.00000
+   -10.0     65.0     0.00000
+    -5.0     65.0     0.00000
+     0.0     65.0     0.00000
+     5.0     65.0     0.00000
+    10.0     65.0     0.00000
+    15.0     65.0     0.00000
+    20.0     65.0     0.00000
+    25.0     65.0     0.00000
+    30.0     65.0     0.00000
+    35.0     65.0     0.00000
+    40.0     65.0     0.00000
+    45.0     65.0     0.00000
+    50.0     65.0     0.00000
+    55.0     65.0     0.00000
+    60.0     65.0     0.00000
+    65.0     65.0     0.00000
+    70.0     65.0     0.00000
+   -70.0     70.0     0.00000
+   -65.0     70.0     0.00000
+   -60.0     70.0     0.00000
+   -55.0     70.0     0.00000
+   -50.0     70.0     0.00000
+   -45.0     70.0     0.00000
+   -40.0     70.0     0.00000
+   -35.0     70.0     0.00000
+   -30.0     70.0     0.00000
+   -25.0     70.0     0.00000
+   -20.0     70.0     0.00000
+   -15.0     70.0     0.00000
+   -10.0     70.0     0.00000
+    -5.0     70.0     0.00000
+     0.0     70.0     0.00000
+     5.0     70.0     0.00000
+    10.0     70.0     0.00000
+    15.0     70.0     0.00000
+    20.0     70.0     0.00000
+    25.0     70.0     0.00000
+    30.0     70.0     0.00000
+    35.0     70.0     0.00000
+    40.0     70.0     0.00000
+    45.0     70.0     0.00000
+    50.0     70.0     0.00000
+    55.0     70.0     0.00000
+    60.0     70.0     0.00000
+    65.0     70.0     0.00000
+    70.0     70.0     0.00000
+
+
+      ###################################
+      ##                               ##
+      ##  Atomic Multipole Parameters  ##
+      ##                               ##
+      ###################################
+
+
+multipole     1    2    4              -0.22620
+                                        0.08214    0.00000    0.34883
+                                        0.11775
+                                        0.00000   -1.02185
+                                       -0.17555    0.00000    0.90410
+multipole     2    1    3              -0.15245
+                                        0.19517    0.00000    0.19687
+                                       -0.20677
+                                        0.00000   -0.48084
+                                       -0.01672    0.00000    0.68761
+multipole     2    1  238              -0.26188
+                                        0.19517    0.00000    0.19687
+                                       -0.20677
+                                        0.00000   -0.48084
+                                       -0.01672    0.00000    0.68761
+multipole     2    1  240              -0.06378
+                                        0.23312    0.13956    0.09887
+                                       -0.31660
+                                       -0.24134   -0.22704
+                                        0.00987   -0.17429    0.54364
+multipole     2  234    3              -0.00060
+                                        0.19517    0.00000    0.19687
+                                       -0.20677
+                                        0.00000   -0.48084
+                                       -0.01672    0.00000    0.68761
+multipole     2  236    3              -0.15431
+                                        0.17831    0.12028    0.04835
+                                       -0.18716
+                                       -0.14669   -0.30278
+                                       -0.23445   -0.03639    0.48994
+multipole     3    5    2               0.84374
+                                       -0.10331    0.00000    0.21864
+                                        0.12993
+                                        0.00000   -0.31823
+                                        0.00297    0.00000    0.18830
+multipole     4    1    2               0.12752
+                                        0.00647    0.00000   -0.12783
+                                        0.03203
+                                        0.00000   -0.02425
+                                       -0.00668    0.00000   -0.00778
+multipole     5    3    2              -0.73597
+                                       -0.00206    0.00000   -0.19382
+                                       -0.52873
+                                        0.00000    0.31757
+                                        0.01718    0.00000    0.21116
+multipole     6    2    6               0.07168
+                                       -0.00670    0.00000   -0.03554
+                                       -0.01145
+                                        0.00000    0.00424
+                                        0.00006    0.00000    0.00721
+multipole     7    8   10              -0.14985
+                                        0.03550    0.00000    0.44301
+                                        0.09170
+                                        0.00000   -1.11491
+                                       -0.24348    0.00000    1.02321
+multipole     7   33   10              -0.07700
+                                        0.07153    0.00000    0.47356
+                                        0.04187
+                                        0.00000   -1.12615
+                                       -0.13307    0.00000    1.08428
+multipole     7   44   10              -0.14168
+                                        0.07684    0.00000    0.42468
+                                        0.07677
+                                        0.00000   -1.10639
+                                       -0.13195    0.00000    1.02962
+multipole     8    7    9   12         -0.21238
+                                        0.15677    0.10446    0.14545
+                                       -0.17425
+                                       -0.22519   -0.40549
+                                       -0.00044   -0.22429    0.57974
+multipole     8    7  238   12         -0.35660
+                                        0.15677    0.10446    0.14545
+                                       -0.17425
+                                       -0.22519   -0.40549
+                                       -0.00044   -0.22429    0.57974
+multipole     8    7  240   12         -0.15850
+                                        0.23312    0.13956    0.09887
+                                       -0.31660
+                                       -0.24134   -0.22704
+                                        0.00987   -0.17429    0.54364
+multipole     8  234    9   12          0.01822
+                                        0.16474    0.12633    0.26753
+                                       -0.21185
+                                       -0.16278   -0.28684
+                                       -0.20823   -0.06352    0.49869
+multipole     8  236    9   12         -0.13549
+                                        0.17831    0.12028    0.04835
+                                       -0.18716
+                                       -0.14669   -0.30278
+                                       -0.23445   -0.03639    0.48994
+multipole     9   11    8               0.85068
+                                       -0.01685    0.00000    0.27745
+                                        0.29463
+                                        0.00000   -0.41598
+                                       -0.00743    0.00000    0.12135
+multipole     9   11   33               0.86830
+                                       -0.00831    0.00000    0.28673
+                                        0.31013
+                                        0.00000   -0.40744
+                                       -0.02007    0.00000    0.09731
+multipole     9   11   44               0.86623
+                                       -0.01620    0.00000    0.28155
+                                        0.21345
+                                        0.00000   -0.37126
+                                        0.03757    0.00000    0.15781
+multipole    10    7    8               0.12992
+                                       -0.00883    0.00000   -0.14169
+                                        0.04124
+                                        0.00000   -0.02603
+                                       -0.00466    0.00000   -0.01521
+multipole    10    7   33               0.13014
+                                       -0.01463    0.00000   -0.14527
+                                        0.04339
+                                        0.00000   -0.02611
+                                       -0.00341    0.00000   -0.01728
+multipole    10    7   44               0.13192
+                                       -0.02608    0.00000   -0.13150
+                                        0.02396
+                                        0.00000   -0.01254
+                                        0.00671    0.00000   -0.01142
+multipole    11    9    8              -0.77770
+                                       -0.01897    0.00000   -0.21786
+                                       -0.61542
+                                        0.00000    0.33936
+                                        0.00866    0.00000    0.27606
+multipole    11    9   33              -0.78568
+                                       -0.00475    0.00000   -0.21642
+                                       -0.63353
+                                        0.00000    0.34214
+                                        0.02232    0.00000    0.29139
+multipole    11    9   44              -0.77214
+                                       -0.00136    0.00000   -0.21318
+                                       -0.59230
+                                        0.00000    0.31639
+                                        0.01541    0.00000    0.27591
+multipole    12    8   13               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8   15               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8   19               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8   25               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8   64               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8   73               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8   92               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8  109               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8  120               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8  130               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8  140               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8  144               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8  150               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8  156               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8  170               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8  178               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8  185               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8  195               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8  205               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8  216               0.08921
+                                        0.01405    0.00000    0.04185
+                                       -0.00099
+                                        0.00000   -0.00099
+                                        0.00801    0.00000    0.00198
+multipole    12    8   83               0.08544
+                                        0.00588    0.00000    0.05950
+                                        0.02355
+                                        0.00000   -0.01645
+                                        0.01114    0.00000   -0.00710
+multipole    12    8  162               0.08646
+                                        0.00138    0.00000    0.00677
+                                       -0.00925
+                                        0.00000    0.00263
+                                        0.01278    0.00000    0.00662
+multipole    12   33   34               0.09030
+                                        0.00560    0.00000    0.05742
+                                       -0.00170
+                                        0.00000    0.00174
+                                        0.01050    0.00000   -0.00004
+multipole    12   33   38               0.08972
+                                       -0.00888    0.00000    0.07916
+                                       -0.01768
+                                        0.00000   -0.01918
+                                       -0.00214    0.00000    0.03686
+multipole    12   44   45               0.09885
+                                        0.01622    0.00000    0.05792
+                                        0.00647
+                                        0.00000    0.00221
+                                        0.01141    0.00000   -0.00868
+multipole    12   44   50               0.09273
+                                       -0.01562    0.00000    0.07350
+                                       -0.08566
+                                        0.00000    0.06242
+                                        0.09474    0.00000    0.02324
+multipole    13    8   12              -0.15440
+                                       -0.00010    0.00000    0.36287
+                                       -0.29475
+                                        0.00000   -0.29287
+                                        0.00762    0.00000    0.58762
+multipole    14   13    8               0.07484
+                                       -0.00111    0.00000   -0.10010
+                                       -0.00304
+                                        0.00000   -0.01538
+                                        0.01240    0.00000    0.01842
+multipole    15   16    8               0.01482
+                                        0.08020    0.00000   -0.26997
+                                        0.34033
+                                        0.00000    0.14255
+                                       -0.02494    0.00000   -0.48288
+multipole    16   15    8               0.06618
+                                       -0.01550    0.00000   -0.03799
+                                       -0.02092
+                                        0.00000   -0.00865
+                                        0.00210    0.00000    0.02957
+multipole    17   15    8              -0.17773
+                                        0.01639    0.00000    0.27595
+                                       -0.26651
+                                        0.00000   -0.24157
+                                       -0.00302    0.00000    0.50808
+multipole    18   17   15               0.05743
+                                        0.00260    0.00000   -0.09807
+                                       -0.00994
+                                        0.00118   -0.01956
+                                        0.00000    0.00000    0.02950
+multipole    19    8   21              -0.05880
+                                        0.26546    0.00000    0.21223
+                                        0.20945
+                                        0.00000   -0.58569
+                                       -0.11242    0.00000    0.37624
+multipole    21   22   19               0.02425
+                                        0.13818    0.00000   -0.10780
+                                        0.34224
+                                        0.00000    0.03484
+                                       -0.07137    0.00000   -0.37708
+multipole    23   21   19              -0.11850
+                                        0.02042    0.00000    0.27842
+                                       -0.21793
+                                        0.00000   -0.21279
+                                       -0.05341    0.00000    0.43072
+multipole    20   19   21               0.04696
+                                        0.00607    0.00000   -0.06684
+                                       -0.06962
+                                        0.00000   -0.00388
+                                        0.07593    0.00000    0.07350
+multipole    22   21   19               0.00841
+                                       -0.00672    0.00000   -0.06533
+                                       -0.02250
+                                        0.00000   -0.00022
+                                        0.02359    0.00000    0.02272
+multipole    24   23   21               0.03989
+                                       -0.00280    0.00000   -0.10039
+                                        0.04169
+                                        0.00000    0.04396
+                                       -0.04893    0.00000   -0.08565
+multipole    25   26   29               0.02186
+                                        0.08020    0.00000   -0.26997
+                                        0.34033
+                                        0.00000    0.14255
+                                       -0.02494    0.00000   -0.48288
+multipole    26   25   29               0.06618
+                                       -0.01550    0.00000   -0.03799
+                                       -0.02092
+                                        0.00000   -0.00865
+                                        0.00210    0.00000    0.02957
+multipole    27   25   29              -0.17773
+                                        0.01639    0.00000    0.27595
+                                       -0.26651
+                                        0.00000   -0.24157
+                                       -0.00302    0.00000    0.50808
+multipole    28   27   25               0.05743
+                                        0.00260    0.00000   -0.09807
+                                       -0.00994
+                                        0.00118   -0.01956
+                                        0.00000    0.00000    0.02950
+multipole    29   31   25              -0.13782
+                                        0.30388    0.00000    0.06758
+                                        0.23297
+                                        0.00000   -0.52767
+                                       -0.19079    0.00000    0.29470
+multipole    30   29   25               0.05838
+                                       -0.00859    0.00000   -0.06224
+                                       -0.01816
+                                        0.00000   -0.01607
+                                        0.00914    0.00000    0.03423
+multipole    31   29   32              -0.16689
+                                        0.00000    0.00000    0.21012
+                                       -0.26816
+                                        0.00000   -0.20521
+                                        0.00830    0.00000    0.47337
+multipole    32   31   29               0.05849
+                                        0.01309    0.00000   -0.10315
+                                       -0.00194
+                                        0.00000   -0.01929
+                                        0.00780    0.00000    0.02123
+multipole    33    7    9   12         -0.31424
+                                        0.10978    0.18667    0.05863
+                                       -0.13616
+                                       -0.31125   -0.33777
+                                        0.02536   -0.27378    0.47393
+multipole    33    7  238   12         -0.44882
+                                        0.10978    0.18667    0.05863
+                                       -0.13616
+                                       -0.31125   -0.33777
+                                        0.02536   -0.27378    0.47393
+multipole    33  234    9   12         -0.01057
+                                        0.10978    0.18667    0.25863
+                                       -0.13616
+                                       -0.31125   -0.33777
+                                        0.02536   -0.27378    0.47393
+multipole    33  236    9   12         -0.16428
+                                        0.17831    0.12028    0.04835
+                                       -0.18716
+                                       -0.14669   -0.30278
+                                       -0.23445   -0.03639    0.48994
+multipole    34   33   36               0.18740
+                                        0.32652    0.00000    0.16904
+                                        0.38884
+                                        0.00000   -0.64696
+                                       -0.40264    0.00000    0.25812
+multipole    35   34   33               0.01982
+                                       -0.01239    0.00000   -0.11747
+                                        0.01971
+                                        0.00000    0.00381
+                                       -0.01013    0.00000   -0.02352
+multipole    36   37   34              -0.41295
+                                        0.33448    0.00000   -0.14251
+                                        0.42448
+                                        0.00000   -0.41234
+                                       -0.38297    0.00000   -0.01214
+multipole    37   36   34               0.27409
+                                       -0.00229    0.00000   -0.14154
+                                        0.03579
+                                        0.00000   -0.00191
+                                        0.07686    0.00000   -0.03388
+multipole    38   42   33               0.17854
+                                        0.23880    0.00000    0.32060
+                                        0.10533
+                                        0.00000   -0.64403
+                                       -0.29222    0.00000    0.53870
+multipole    39   38   42               0.02134
+                                       -0.00950    0.00000   -0.09928
+                                        0.00686
+                                        0.00000    0.00614
+                                        0.05736    0.00000   -0.01300
+multipole    40   38   41              -0.15307
+                                       -0.00025    0.00000    0.38046
+                                       -0.30173
+                                        0.00000   -0.22953
+                                       -0.06348    0.00000    0.53126
+multipole    41   40   38               0.07192
+                                       -0.00679    0.00000   -0.10053
+                                        0.06651
+                                        0.00000    0.02229
+                                       -0.00281    0.00000   -0.08880
+multipole    42   43   38              -0.39938
+                                        0.31891    0.00000    0.06162
+                                        0.17801
+                                        0.00000   -0.65478
+                                       -0.34887    0.00000    0.47677
+multipole    43   42   38               0.22557
+                                       -0.05057    0.00000   -0.02631
+                                       -0.03639
+                                        0.00000   -0.07964
+                                       -0.03676    0.00000    0.11603
+multipole    44    7    9   12         -0.24710
+                                        0.10958    0.20789    0.11165
+                                       -0.29651
+                                       -0.34984   -0.19439
+                                        0.01482   -0.12065    0.49090
+multipole    44    7  238   12         -0.37021
+                                        0.10958    0.20789    0.11165
+                                       -0.29651
+                                       -0.34984   -0.19439
+                                        0.01482   -0.12065    0.49090
+multipole    44  234    9   12         -0.00633
+                                        0.10958    0.20789    0.25165
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+                                        0.00000   -0.01783
+                                       -0.01217    0.00000    0.10077
+multipole   336  341  337               0.10423
+                                       -0.13285    0.00000    0.29667
+                                       -0.05793
+                                        0.00000    0.00086
+                                        0.08206    0.00000    0.05707
+multipole   337  336  338               0.13028
+                                        0.01734    0.00000    0.19825
+                                       -0.05326
+                                        0.00000   -0.01234
+                                       -0.00361    0.00000    0.06560
+multipole   338  339  336              -0.40197
+                                        0.54028    0.00000    0.40904
+                                        0.35989
+                                        0.00000   -1.06741
+                                       -0.40034    0.00000    0.70752
+multipole   339  340  343               0.06316
+                                        0.28383    0.00000   -0.13756
+                                        0.02849
+                                        0.00000    0.17299
+                                        0.01391    0.00000   -0.20148
+multipole   340  339  338               0.18443
+                                        0.01626    0.00000    0.20540
+                                       -0.04301
+                                        0.00000   -0.01489
+                                       -0.01787    0.00000    0.05790
+multipole   341  343  336               0.10143
+                                       -0.37871    0.00000   -0.13798
+                                        0.13330
+                                        0.00000   -0.04778
+                                        0.10936    0.00000   -0.08552
+multipole   342  341  343               0.11227
+                                       -0.01614    0.00000    0.20173
+                                       -0.05953
+                                        0.00000   -0.00856
+                                        0.00915    0.00000    0.06809
+multipole   343  345  344               0.06213
+                                       -0.32405    0.00000   -0.06050
+                                       -0.05803
+                                        0.00000   -0.15345
+                                        0.14580    0.00000    0.21148
+multipole   344  343  345               0.11711
+                                       -0.00447    0.00000    0.19801
+                                       -0.00750
+                                        0.00000   -0.04433
+                                       -0.00421    0.00000    0.05183
+multipole   345  343  346              -0.47891
+                                        0.13592    0.00000    0.42081
+                                        0.35793
+                                        0.00000   -1.07684
+                                       -0.39656    0.00000    0.71891
+multipole   346  345  343               0.32469
+                                        0.02934    0.00000    0.13804
+                                        0.00130
+                                        0.00000   -0.09712
+                                       -0.01165    0.00000    0.09582
+multipole   347  378  341              -0.53467
+                                        0.21061    0.00000    0.49486
+                                        0.30847
+                                        0.00000   -1.03109
+                                       -0.35505    0.00000    0.72262
+multipole   348  390  349              -0.52467
+                                        0.48068    0.00000   -0.09996
+                                        0.36295
+                                        0.00000   -0.87560
+                                       -0.49890    0.00000    0.51265
+multipole   349  352  350               0.00960
+                                        0.00000    0.00000    0.32394
+                                       -0.07147
+                                        0.00000   -0.07147
+                                        0.00000    0.00000    0.14294
+multipole   350  349  351               0.07556
+                                        0.03873    0.00000    0.14751
+                                       -0.08294
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+                                       -0.01217    0.00000    0.10077
+multipole   351  349  350               0.07556
+                                        0.03873    0.00000    0.14751
+                                       -0.08294
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+                                       -0.01217    0.00000    0.10077
+multipole   352  353  357               0.15826
+                                        0.24623    0.00000   -0.21242
+                                        0.08205
+                                        0.00000   -0.00618
+                                        0.03696    0.00000   -0.07587
+multipole   353  352  354               0.12800
+                                        0.02154    0.00000    0.20007
+                                       -0.05590
+                                        0.00000   -0.00935
+                                       -0.00576    0.00000    0.06525
+multipole   354  355  352              -0.38842
+                                        0.55727    0.00000    0.37834
+                                        0.35493
+                                        0.00000   -1.07262
+                                       -0.43151    0.00000    0.71769
+multipole   355  354  359               0.06720
+                                        0.26362    0.00000    0.03922
+                                        0.05443
+                                        0.00000   -0.09570
+                                        0.15343    0.00000    0.04127
+multipole   356  355  354               0.12287
+                                        0.02353    0.00000    0.19270
+                                       -0.05515
+                                        0.00000   -0.01305
+                                       -0.02241    0.00000    0.06820
+multipole   357  352  359               0.07060
+                                        0.28362    0.00000    0.21969
+                                        0.09901
+                                        0.00000    0.02642
+                                        0.14299    0.00000   -0.12543
+multipole   358  357  352               0.10297
+                                       -0.00352    0.00000    0.21211
+                                       -0.04895
+                                        0.00000   -0.01013
+                                       -0.01963    0.00000    0.05908
+multipole   359  357  355              -0.10232
+                                        0.30155    0.00000    0.23708
+                                        0.03425
+                                        0.00000   -0.14123
+                                        0.16905    0.00000    0.10698
+multipole   360  359  357               0.10225
+                                        0.01188    0.00000    0.17915
+                                       -0.03150
+                                        0.00000   -0.06341
+                                        0.00371    0.00000    0.09491
+multipole   361  359  357               0.09833
+                                        0.02571    0.00000    0.16920
+                                       -0.03368
+                                        0.00000   -0.08428
+                                        0.00819    0.00000    0.11796
+multipole   362  390  357              -0.53467
+                                        0.48068    0.00000   -0.09996
+                                        0.36295
+                                        0.00000   -0.87560
+                                       -0.49890    0.00000    0.51265
+multipole   363  390  364              -0.52467
+                                        0.48068    0.00000   -0.09996
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+                                       -0.49890    0.00000    0.51265
+multipole   364  367  365               0.00960
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+                                       -0.07147
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+                                        0.00000    0.00000    0.14294
+multipole   365  364  366               0.07556
+                                        0.03873    0.00000    0.14751
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+                                        0.00000   -0.01783
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+multipole   366  364  365               0.07556
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+                                       -0.01217    0.00000    0.10077
+multipole   367  368  372               0.15826
+                                        0.24623    0.00000   -0.21242
+                                        0.08205
+                                        0.00000   -0.00618
+                                        0.03696    0.00000   -0.07587
+multipole   368  367  369               0.12800
+                                        0.02154    0.00000    0.20007
+                                       -0.05590
+                                        0.00000   -0.00935
+                                       -0.00576    0.00000    0.06525
+multipole   369  370  367              -0.38842
+                                        0.55727    0.00000    0.37834
+                                        0.35493
+                                        0.00000   -1.07262
+                                       -0.43151    0.00000    0.71769
+multipole   370  369  374               0.06720
+                                        0.26362    0.00000    0.03922
+                                        0.05443
+                                        0.00000   -0.09570
+                                        0.15343    0.00000    0.04127
+multipole   371  370  369               0.12287
+                                        0.02353    0.00000    0.19270
+                                       -0.05515
+                                        0.00000   -0.01305
+                                       -0.02241    0.00000    0.06820
+multipole   372  367  374               0.07060
+                                        0.28362    0.00000    0.21969
+                                        0.09901
+                                        0.00000    0.02642
+                                        0.14299    0.00000   -0.12543
+multipole   373  372  367               0.10297
+                                       -0.00352    0.00000    0.21211
+                                       -0.04895
+                                        0.00000   -0.01013
+                                       -0.01963    0.00000    0.05908
+multipole   374  372  370              -0.10232
+                                        0.30155    0.00000    0.23708
+                                        0.03425
+                                        0.00000   -0.14123
+                                        0.16905    0.00000    0.10698
+multipole   375  374  372               0.10225
+                                        0.01188    0.00000    0.17915
+                                       -0.03150
+                                        0.00000   -0.06341
+                                        0.00371    0.00000    0.09491
+multipole   376  374  372               0.09833
+                                        0.02571    0.00000    0.16920
+                                       -0.03368
+                                        0.00000   -0.08428
+                                        0.00819    0.00000    0.11796
+multipole   377  390  372              -0.53467
+                                        0.48068    0.00000   -0.09996
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+                                       -0.49890    0.00000    0.51265
+multipole   378  379 -379               0.90070
+                                        0.00000    0.00000   -0.38892
+                                        0.04278
+                                        0.00000    0.04278
+                                        0.00000    0.00000   -0.08556
+multipole   379  378  379              -0.62196
+                                       -0.02485    0.00000    0.23676
+                                       -0.53745
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+                                       -0.09945    0.00000    0.98254
+multipole   380  317  381              -0.53491
+                                        0.20945    0.00000    0.45595
+                                        0.31894
+                                        0.00000   -0.99741
+                                       -0.33409    0.00000    0.67847
+multipole   380  333  381              -0.53491
+                                        0.20945    0.00000    0.45595
+                                        0.31894
+                                        0.00000   -0.99741
+                                       -0.33409    0.00000    0.67847
+multipole   381  380  333               0.34636
+                                        0.05168    0.00000    0.21326
+                                       -0.04514
+                                        0.00000   -0.08116
+                                       -0.01807    0.00000    0.12630
+multipole   381  380  317               0.34636
+                                        0.05168    0.00000    0.21326
+                                       -0.04514
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+                                       -0.01807    0.00000    0.12630
+multipole   382  383  317              -0.58166
+                                        0.26215    0.00000    0.04328
+                                        0.24279
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+                                       -0.22260    0.00000    0.20108
+multipole   382  383  333              -0.58166
+                                        0.26215    0.00000    0.04328
+                                        0.24279
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+                                       -0.22260    0.00000    0.20108
+multipole   383  382  384               1.02369
+                                        0.00000    0.00000   -0.21311
+                                       -0.08100
+                                        0.00000   -0.08100
+                                        0.00000    0.00000    0.16200
+multipole   384  383  382              -0.87686
+                                       -0.08747    0.00000    0.03991
+                                       -0.45917
+                                        0.00000   -0.64191
+                                        0.17008    0.00000    1.10108
+multipole   385  325  386              -0.50819
+                                        0.18120    0.00000    0.42418
+                                        0.28893
+                                        0.00000   -1.01628
+                                       -0.48824    0.00000    0.72735
+multipole   385  341  386              -0.50819
+                                        0.18120    0.00000    0.42418
+                                        0.28893
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+                                       -0.48824    0.00000    0.72735
+multipole   386  385  325               0.29418
+                                        0.02971    0.00000    0.13453
+                                       -0.01165
+                                        0.00000   -0.09373
+                                        0.01341    0.00000    0.10538
+multipole   386  385  341               0.29418
+                                        0.02971    0.00000    0.13453
+                                       -0.01165
+                                        0.00000   -0.09373
+                                        0.01341    0.00000    0.10538
+multipole   387  388  325              -0.60712
+                                        0.26215    0.00000    0.04328
+                                        0.24279
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+                                       -0.22260    0.00000    0.20108
+multipole   387  388  341              -0.60712
+                                        0.26215    0.00000    0.04328
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+                                       -0.22260    0.00000    0.20108
+multipole   388  387  389               1.02369
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+                                       -0.08100
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+                                        0.00000    0.00000    0.16200
+multipole   389  388  387              -0.87686
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+                                        0.17008    0.00000    1.10108
+multipole   390 -391 -391               0.90070
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+                                        0.00000    0.00000   -0.08556
+multipole   391  390  391              -0.62196
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+                                       -0.09945    0.00000    0.98254
+multipole   392  349  393              -0.53491
+                                        0.20945    0.00000    0.45595
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+multipole   392  364  393              -0.53491
+                                        0.20945    0.00000    0.45595
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+                                       -0.33409    0.00000    0.67847
+multipole   393  392  349               0.34636
+                                        0.05168    0.00000    0.21326
+                                       -0.04514
+                                        0.00000   -0.08116
+                                       -0.01807    0.00000    0.12630
+multipole   393  392  364               0.34636
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+                                       -0.04514
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+                                       -0.01807    0.00000    0.12630
+multipole   394  395  349              -0.58166
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+                                        0.24279
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+                                       -0.22260    0.00000    0.20108
+multipole   394  395  364              -0.58166
+                                        0.26215    0.00000    0.04328
+                                        0.24279
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+                                       -0.22260    0.00000    0.20108
+multipole   395  394  396               1.02369
+                                        0.00000    0.00000   -0.21311
+                                       -0.08100
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+                                        0.00000    0.00000    0.16200
+multipole   396  395  394              -0.87686
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+                                        0.17008    0.00000    1.10108
+multipole   397  357  398              -0.50819
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+                                       -0.48824    0.00000    0.72735
+multipole   397  372  398              -0.50819
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+multipole   398  397  372               0.29418
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+multipole   399  400  357              -0.60712
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+multipole   399  400  372              -0.60712
+                                        0.26215    0.00000    0.04328
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+multipole   400  399  401               1.02369
+                                        0.00000    0.00000   -0.21311
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+                                        0.00000    0.00000    0.16200
+multipole   401  400  399              -0.87686
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+                                        0.17008    0.00000    1.10108
+multipole   402 -403 -403              -0.51966
+                                        0.00000    0.00000    0.14279
+                                        0.37928
+                                        0.00000   -0.41809
+                                        0.00000    0.00000    0.03881
+multipole   403  402  403               0.25983
+                                       -0.03859    0.00000   -0.05818
+                                       -0.03673
+                                        0.00000   -0.10739
+                                       -0.00203    0.00000    0.14412
+multipole   404    0    0               1.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   405    0    0               1.00000
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+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   406    0    0               1.00000
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+                                        0.00000
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+                                        0.00000    0.00000    0.00000
+multipole   407    0    0               1.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   408    0    0               1.00000
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+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   409    0    0               2.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   410    0    0               2.00000
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+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   411    0    0               2.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   412    0    0               2.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   413    0    0              -1.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   414    0    0              -1.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   415    0    0              -1.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+multipole   416    0    0              -1.00000
+                                        0.00000    0.00000    0.00000
+                                        0.00000
+                                        0.00000    0.00000
+                                        0.00000    0.00000    0.00000
+
+
+      ########################################
+      ##                                    ##
+      ##  Dipole Polarizability Parameters  ##
+      ##                                    ##
+      ########################################
+
+
+polarize      1          1.0730     0.3900      3    4    9   55  226  247
+polarize      2          1.3340     0.3900      6
+polarize      3          1.3340     0.3900      1    5    7   53  228  230
+polarize      4          0.4960     0.3900      1
+polarize      5          0.8370     0.3900      3
+polarize      6          0.4960     0.3900      2
+polarize      7          1.0730     0.3900      3    9   10   55  226  247
+polarize      8          1.3340     0.3900     12
+polarize      9          1.3340     0.3900      1    7   11   53  228  230
+polarize     10          0.4960     0.3900      7
+polarize     11          0.8370     0.3900      9
+polarize     12          0.4960     0.3900      8   33   44
+polarize     13          1.3340     0.3900     14
+polarize     14          0.4960     0.3900     13
+polarize     15          1.3340     0.3900     16
+polarize     16          0.4960     0.3900     15
+polarize     17          1.3340     0.3900     18
+polarize     18          0.4960     0.3900     17
+polarize     19          1.3340     0.3900     20
+polarize     20          0.4960     0.3900     19
+polarize     21          1.3340     0.3900     22
+polarize     22          0.4960     0.3900     21
+polarize     23          1.3340     0.3900     24
+polarize     24          0.4960     0.3900     23
+polarize     25          1.3340     0.3900     26
+polarize     26          0.4960     0.3900     25
+polarize     27          1.3340     0.3900     28
+polarize     28          0.4960     0.3900     27
+polarize     29          1.3340     0.3900     30
+polarize     30          0.4960     0.3900     29
+polarize     31          1.3340     0.3900     32
+polarize     32          0.4960     0.3900     31
+polarize     33          1.3340     0.3900     12
+polarize     34          1.3340     0.3900     35   36
+polarize     35          0.4960     0.3900     34
+polarize     36          0.8340     0.3900     34   37
+polarize     37          0.4960     0.3900     36
+polarize     38          1.3340     0.3900     39   42
+polarize     39          0.4960     0.3900     38
+polarize     40          1.3340     0.3900     41
+polarize     41          0.4960     0.3900     40
+polarize     42          0.8340     0.3900     38   43
+polarize     43          0.4960     0.3900     42
+polarize     44          1.3340     0.3900     12
+polarize     45          1.3340     0.3900     46   47   49
+polarize     46          0.4960     0.3900     45
+polarize     47          3.3000     0.3900     45   48
+polarize     48          0.4960     0.3900     47
+polarize     49          3.3000     0.3900     45   49
+polarize     50          1.3340     0.3900     51   52
+polarize     51          0.4960     0.3900     50
+polarize     52          3.3000     0.3900     50
+polarize     53          1.0730     0.3900      3    9   55   62  226  247
+polarize     54          1.3340     0.3900     57
+polarize     55          1.3340     0.3900      1    7   53   56  228  230
+polarize     56          0.8370     0.3900     55
+polarize     57          0.4960     0.3900     54
+polarize     58          1.3340     0.3900     59
+polarize     59          0.4960     0.3900     58
+polarize     60          1.3340     0.3900     61
+polarize     61          0.4960     0.3900     60
+polarize     62          1.3340     0.3900     53   63
+polarize     63          0.4960     0.3900     62
+polarize     64          1.3340     0.3900     65
+polarize     65          0.4960     0.3900     64
+polarize     66          1.7500     0.3900     67
+polarize     67          1.7500     0.3900     66   68   69
+polarize     68          0.6960     0.3900     67
+polarize     69          1.7500     0.3900     67   70   71
+polarize     70          0.6960     0.3900     69
+polarize     71          1.7500     0.3900     69   72
+polarize     72          0.6960     0.3900     71
+polarize     73          1.3340     0.3900     74
+polarize     74          0.4960     0.3900     73
+polarize     75          1.7500     0.3900     76
+polarize     76          1.7500     0.3900     75   77   78
+polarize     77          0.6960     0.3900     76
+polarize     78          1.7500     0.3900     76   79   80
+polarize     79          0.6960     0.3900     78
+polarize     80          1.7500     0.3900     78   81
+polarize     81          0.8730     0.3900     80   82
+polarize     82          0.4960     0.3900     81
+polarize     83          1.3340     0.3900     84
+polarize     84          0.4960     0.3900     83
+polarize     85          1.7500     0.3900     86
+polarize     86          1.7500     0.3900     85   87   88
+polarize     87          0.6960     0.3900     86
+polarize     88          1.7500     0.3900     86   89   90
+polarize     89          0.6960     0.3900     88
+polarize     90          1.7500     0.3900     88   91
+polarize     91          0.8370     0.3900     90
+polarize     92          1.3340     0.3900     93
+polarize     93          0.4960     0.3900     92
+polarize     94          1.7500     0.3900     95   97
+polarize     95          1.7500     0.3900     94   96   98
+polarize     96          0.6960     0.3900     95
+polarize     97          1.7500     0.3900     94  100  101
+polarize     98          1.0730     0.3900     95   99  100
+polarize     99          0.4960     0.3900     98
+polarize    100          1.7500     0.3900     97   98  103
+polarize    101          1.7500     0.3900     97  102  105
+polarize    102          0.6960     0.3900    101
+polarize    103          1.7500     0.3900    100  104  107
+polarize    104          0.6960     0.3900    103
+polarize    105          1.7500     0.3900    101  106  107
+polarize    106          0.6960     0.3900    105
+polarize    107          1.7500     0.3900    103  105  108
+polarize    108          0.6960     0.3900    107
+polarize    109          1.3340     0.3900    110
+polarize    110          0.4960     0.3900    109
+polarize    111          1.7500     0.3900    112  114
+polarize    112          1.0730     0.3900    111  113  116
+polarize    113          0.4960     0.3900    112
+polarize    114          1.7500     0.3900    111  115  118
+polarize    115          0.6960     0.3900    114
+polarize    116          1.7500     0.3900    112  117  118
+polarize    117          0.6960     0.3900    116
+polarize    118          1.0730     0.3900    114  116  119
+polarize    119          0.4960     0.3900    118
+polarize    120          1.3340     0.3900    121
+polarize    121          0.4960     0.3900    120
+polarize    122          1.7500     0.3900    123  125
+polarize    123          1.0730     0.3900    122  124  127
+polarize    124          0.4960     0.3900    123
+polarize    125          1.7500     0.3900    122  126  129
+polarize    126          0.6960     0.3900    125
+polarize    127          1.7500     0.3900    123  128  129
+polarize    128          0.6960     0.3900    127
+polarize    129          1.0730     0.3900    125  127
+polarize    130          1.3340     0.3900    131
+polarize    131          0.4960     0.3900    130
+polarize    132          1.7500     0.3900    133  134
+polarize    133          1.0730     0.3900    132  136
+polarize    134          1.7500     0.3900    132  135  138
+polarize    135          0.6960     0.3900    134
+polarize    136          1.7500     0.3900    133  137  138
+polarize    137          0.6960     0.3900    136
+polarize    138          1.0730     0.3900    134  136  139
+polarize    139          0.4960     0.3900    138
+polarize    140          1.3340     0.3900    141
+polarize    141          0.4960     0.3900    140
+polarize    142          1.3340     0.3900    143
+polarize    143          0.8370     0.3900    142
+polarize    144          1.3340     0.3900    145
+polarize    145          0.4960     0.3900    144
+polarize    146          1.3340     0.3900    147  148
+polarize    147          0.8370     0.3900    146
+polarize    148          0.8370     0.3900    146  149
+polarize    149          0.4960     0.3900    148
+polarize    150          1.3340     0.3900    151
+polarize    151          0.4960     0.3900    150
+polarize    152          1.3340     0.3900    153  154
+polarize    153          0.8340     0.3900    152
+polarize    154          1.0730     0.3900    152  155
+polarize    155          0.4960     0.3900    154
+polarize    156          1.3340     0.3900    157
+polarize    157          0.4960     0.3900    156
+polarize    158          1.3340     0.3900    159
+polarize    159          0.4960     0.3900    158
+polarize    160          1.3340     0.3900    161
+polarize    161          0.8370     0.3900    160
+polarize    162          1.3340     0.3900    163
+polarize    163          0.4960     0.3900    162
+polarize    164          1.3340     0.3900    165
+polarize    165          0.4960     0.3900    164
+polarize    166          1.3340     0.3900    167  168
+polarize    167          0.8370     0.3900    166
+polarize    168          0.8370     0.3900    166  169
+polarize    169          0.4960     0.3900    168
+polarize    170          1.3340     0.3900    171
+polarize    171          0.4960     0.3900    170
+polarize    172          1.3340     0.3900    173
+polarize    173          0.4960     0.3900    172
+polarize    174          1.3340     0.3900    175  176
+polarize    175          0.8340     0.3900    174
+polarize    176          1.0730     0.3900    174  177
+polarize    177          0.4960     0.3900    176
+polarize    178          1.3340     0.3900    179
+polarize    179          0.4960     0.3900    178
+polarize    180          1.3340     0.3900    181  182
+polarize    181          0.4960     0.3900    180
+polarize    182          3.3000     0.3900    180  183
+polarize    183          1.3340     0.3900    182  184
+polarize    184          0.4960     0.3900    183
+polarize    185          1.3340     0.3900    186
+polarize    186          0.4960     0.3900    185
+polarize    187          1.3340     0.3900    188
+polarize    188          0.4960     0.3900    187
+polarize    189          1.3340     0.3900    190
+polarize    190          0.4960     0.3900    189
+polarize    191          1.3340     0.3900    192
+polarize    192          0.4960     0.3900    191
+polarize    193          1.0730     0.3900    194
+polarize    195          1.3340     0.3900    196
+polarize    196          0.4960     0.3900    195
+polarize    197          1.3340     0.3900    198
+polarize    198          0.4960     0.3900    197
+polarize    194          0.4960     0.3900    193
+polarize    199          1.3340     0.3900    200
+polarize    200          0.4960     0.3900    199
+polarize    201          1.3340     0.3900    202  203
+polarize    202          0.4960     0.3900    201
+polarize    203          1.0730     0.3900    201  204
+polarize    204          0.4960     0.3900    203
+polarize    205          1.3340     0.3900    206
+polarize    206          0.4960     0.3900    205
+polarize    207          1.3340     0.3900    208
+polarize    208          0.4960     0.3900    207
+polarize    209          1.3340     0.3900    210  211
+polarize    210          0.4960     0.3900    209
+polarize    211          1.0730     0.3900    209  212  213
+polarize    212          0.4960     0.3900    211
+polarize    213          1.3340     0.3900    211  214
+polarize    214          1.0730     0.3900    213  215
+polarize    215          0.4960     0.3900    214
+polarize    216          1.3340     0.3900    217
+polarize    217          0.4960     0.3900    216
+polarize    218          1.3340     0.3900    219
+polarize    219          0.4960     0.3900    218
+polarize    220          1.3340     0.3900    221
+polarize    221          0.4960     0.3900    220
+polarize    222          1.0730     0.3900    223
+polarize    223          0.4960     0.3900    222
+polarize    224          1.3340     0.3900    225
+polarize    225          0.4960     0.3900    224
+polarize    226          1.3340     0.3900      1    7   53  227
+polarize    227          0.8370     0.3900    226
+polarize    228          1.0730     0.3900      3    9   55  229  247
+polarize    229          0.4960     0.3900    228
+polarize    230          1.0730     0.3900      3    9   55  231  247
+polarize    231          0.4960     0.3900    230
+polarize    232          1.3340     0.3900    233
+polarize    233          0.4960     0.3900    232
+polarize    234          1.0730     0.3900    235
+polarize    235          0.4960     0.3900    234
+polarize    236          1.0730     0.3900    237
+polarize    237          0.4960     0.3900    236
+polarize    238          1.3340     0.3900    239
+polarize    239          0.8370     0.3900    238
+polarize    240          1.3340     0.3900    241  242
+polarize    241          0.8370     0.3900    240
+polarize    242          0.8370     0.3900    240  243
+polarize    243          0.4960     0.3900    242
+polarize    244          1.0730     0.3900    245
+polarize    245          0.4960     0.3900    244
+polarize    246          1.3340     0.3900    249
+polarize    247          1.3340     0.3900      1    7   53  228  230  248
+polarize    248          0.8370     0.3900    247
+polarize    249          0.4960     0.3900    246
+polarize    250          1.3340     0.3900    251
+polarize    251          0.4960     0.3900    250
+polarize    252          1.0730     0.3900    253  256
+polarize    253          1.7500     0.3900    252  254  257
+polarize    254          1.7500     0.3900    253  255  260
+polarize    255          1.0730     0.3900    254  256
+polarize    256          1.7500     0.3900    252  255  265
+polarize    257          1.0730     0.3900    253  258
+polarize    258          1.7500     0.3900    257  259  261
+polarize    259          1.0730     0.3900    258  260
+polarize    260          1.7500     0.3900    254  259
+polarize    261          0.6960     0.3900    258
+polarize    262          1.0730     0.3900    263  264
+polarize    263          0.4960     0.3900    262
+polarize    264          0.4960     0.3900    262
+polarize    265          0.6960     0.3900    256
+polarize    266          1.0730     0.3900    267  271
+polarize    267          1.7500     0.3900    266  268  272
+polarize    268          1.0730     0.3900    267  269
+polarize    269          1.7500     0.3900    268  270
+polarize    270          1.7500     0.3900    269  271  276
+polarize    271          1.7500     0.3900    266  270  277
+polarize    272          0.8370     0.3900    267
+polarize    273          1.0730     0.3900    274  275
+polarize    274          0.4960     0.3900    273
+polarize    275          0.4960     0.3900    273
+polarize    276          0.6960     0.3900    270
+polarize    277          0.6960     0.3900    271
+polarize    278          1.0730     0.3900    279  282
+polarize    279          1.7500     0.3900    278  280  283
+polarize    280          1.7500     0.3900    279  281  286
+polarize    281          1.0730     0.3900    280  282
+polarize    282          1.7500     0.3900    278  281  292
+polarize    283          1.0730     0.3900    279  284
+polarize    284          1.7500     0.3900    283  285
+polarize    285          1.0730     0.3900    284  286  287
+polarize    286          1.7500     0.3900    280  285  291
+polarize    287          0.6960     0.3900    285
+polarize    288          1.0730     0.3900    289  290
+polarize    289          0.4960     0.3900    288
+polarize    290          0.4960     0.3900    288
+polarize    291          0.8370     0.3900    286
+polarize    292          0.6960     0.3900    282
+polarize    293          1.0730     0.3900    294  298
+polarize    294          1.7500     0.3900    293  295  299
+polarize    295          1.0730     0.3900    294  296  300
+polarize    296          1.7500     0.3900    295  297  301
+polarize    297          1.7500     0.3900    296  298
+polarize    298          1.7500     0.3900    293  297  304
+polarize    299          0.8370     0.3900    294
+polarize    300          0.6960     0.3900    295
+polarize    301          0.8370     0.3900    296
+polarize    302          1.3340     0.3900    303
+polarize    303          0.4960     0.3900    302
+polarize    304          0.6960     0.3900    298
+polarize    305          1.0730     0.3900    306  310
+polarize    306          1.7500     0.3900    305  307  311
+polarize    307          1.0730     0.3900    306  308  312
+polarize    308          1.7500     0.3900    307  309  313
+polarize    309          1.7500     0.3900    308  310  314
+polarize    310          1.7500     0.3900    305  309  315
+polarize    311          0.8370     0.3900    306
+polarize    312          0.4960     0.3900    307
+polarize    313          0.8370     0.3900    308
+polarize    314          0.6960     0.3900    309
+polarize    315          0.6960     0.3900    310
+polarize    316          0.8370     0.3900    378
+polarize    317          1.3340     0.3900    318  319
+polarize    318          0.4960     0.3900    317
+polarize    319          0.4960     0.3900    317
+polarize    320          1.3340     0.3900    321
+polarize    321          0.4960     0.3900    320
+polarize    322          0.8370     0.3900
+polarize    323          1.3340     0.3900    324
+polarize    324          0.4960     0.3900    323
+polarize    325          1.3340     0.3900    326
+polarize    326          0.4960     0.3900    325
+polarize    327          1.3340     0.3900    328  329  330
+polarize    328          0.4960     0.3900    327
+polarize    329          1.3340     0.3900    327  330
+polarize    330          0.4960     0.3900    329
+polarize    331          0.8370     0.3900    378
+polarize    332          0.8370     0.3900    378
+polarize    333          1.3340     0.3900    334  335
+polarize    334          0.4960     0.3900    333
+polarize    335          0.4960     0.3900    333
+polarize    336          1.3340     0.3900    337
+polarize    337          0.4960     0.3900    336
+polarize    338          0.8370     0.3900
+polarize    339          1.3340     0.3900    340
+polarize    340          0.4960     0.3900    339
+polarize    341          1.3340     0.3900    342
+polarize    342          0.4960     0.3900    341
+polarize    343          1.3340     0.3900    344  345  346
+polarize    344          0.4960     0.3900    343
+polarize    345          1.3340     0.3900    343  346
+polarize    346          0.4960     0.3900    345
+polarize    347          0.8370     0.3900    378
+polarize    348          0.8370     0.3900    390
+polarize    349          1.3340     0.3900    350  351
+polarize    350          0.4960     0.3900    349
+polarize    351          0.4960     0.3900    349
+polarize    352          1.3340     0.3900    353
+polarize    353          0.4960     0.3900    352
+polarize    354          0.8370     0.3900
+polarize    355          1.3340     0.3900    356
+polarize    356          0.4960     0.3900    355
+polarize    357          1.3340     0.3900    358
+polarize    358          0.4960     0.3900    357
+polarize    359          1.3340     0.3900    360  361
+polarize    360          0.4960     0.3900    359
+polarize    361          0.4960     0.3900    359
+polarize    362          0.8370     0.3900    390
+polarize    363          0.8370     0.3900    390
+polarize    364          1.3340     0.3900    365  366
+polarize    365          0.4960     0.3900    364
+polarize    366          0.4960     0.3900    364
+polarize    367          1.3340     0.3900    368
+polarize    368          0.4960     0.3900    367
+polarize    369          0.8370     0.3900
+polarize    370          1.3340     0.3900    371
+polarize    371          0.4960     0.3900    370
+polarize    372          1.3340     0.3900    373
+polarize    373          0.4960     0.3900    372
+polarize    374          1.3340     0.3900    375  376
+polarize    375          0.4960     0.3900    374
+polarize    376          0.4960     0.3900    374
+polarize    377          0.8370     0.3900    390
+polarize    378          1.8280     0.3900    316  331  332  347  379
+polarize    379          0.8370     0.3900    378
+polarize    380          0.8370     0.3900    381
+polarize    381          0.4960     0.3900    380
+polarize    382          0.8370     0.3900
+polarize    383          1.8280     0.3900    384
+polarize    384          0.8370     0.3900    383
+polarize    385          0.8370     0.3900    386
+polarize    386          0.4960     0.3900    385
+polarize    387          0.8370     0.3900
+polarize    388          1.8280     0.3900    389
+polarize    389          0.8370     0.3900    388
+polarize    390          1.8280     0.3900    348  362  363  377  391
+polarize    391          0.8370     0.3900    390
+polarize    392          0.8370     0.3900    393
+polarize    393          0.4960     0.3900    392
+polarize    394          0.8370     0.3900
+polarize    395          1.8280     0.3900    396
+polarize    396          0.8370     0.3900    395
+polarize    397          0.8370     0.3900    398
+polarize    398          0.4960     0.3900    397
+polarize    399          0.8370     0.3900
+polarize    400          1.8280     0.3900    401
+polarize    401          0.8370     0.3900    400
+polarize    402          0.8370     0.3900    403
+polarize    403          0.4960     0.3900    402
+polarize    404          0.0280     0.3900
+polarize    405          0.1200     0.3900
+polarize    406          0.7800     0.3900
+polarize    407          1.3500     0.3900
+polarize    408          2.2600     0.3900
+polarize    409          0.0100     0.0650
+polarize    410          0.0800     0.0952
+polarize    411          0.5500     0.1585
+polarize    412          0.2600     0.2096
+polarize    413          1.3500     0.3900
+polarize    414          4.0000     0.3900
+polarize    415          5.6500     0.3900
+polarize    416          7.2500     0.3900
+
+
+      ########################################
+      ##                                    ##
+      ##  Biopolymer Atom Type Conversions  ##
+      ##                                    ##
+      ########################################
+
+
+biotype       1    N       "Glycine"                           1
+biotype       2    CA      "Glycine"                           2
+biotype       3    C       "Glycine"                           3
+biotype       4    HN      "Glycine"                           4
+biotype       5    O       "Glycine"                           5
+biotype       6    HA      "Glycine"                           6
+biotype       7    N       "Alanine"                           7
+biotype       8    CA      "Alanine"                           8
+biotype       9    C       "Alanine"                           9
+biotype      10    HN      "Alanine"                          10
+biotype      11    O       "Alanine"                          11
+biotype      12    HA      "Alanine"                          12
+biotype      13    CB      "Alanine"                          13
+biotype      14    HB      "Alanine"                          14
+biotype      15    N       "Valine"                            7
+biotype      16    CA      "Valine"                            8
+biotype      17    C       "Valine"                            9
+biotype      18    HN      "Valine"                           10
+biotype      19    O       "Valine"                           11
+biotype      20    HA      "Valine"                           12
+biotype      21    CB      "Valine"                           15
+biotype      22    HB      "Valine"                           16
+biotype      23    CG1     "Valine"                           17
+biotype      24    HG1     "Valine"                           18
+biotype      25    CG2     "Valine"                           17
+biotype      26    HG2     "Valine"                           18
+biotype      27    N       "Leucine"                           7
+biotype      28    CA      "Leucine"                           8
+biotype      29    C       "Leucine"                           9
+biotype      30    HN      "Leucine"                          10
+biotype      31    O       "Leucine"                          11
+biotype      32    HA      "Leucine"                          12
+biotype      33    CB      "Leucine"                          19
+biotype      34    HB      "Leucine"                          20
+biotype      35    CG      "Leucine"                          21
+biotype      36    HG      "Leucine"                          22
+biotype      37    CD1     "Leucine"                          23
+biotype      38    HD1     "Leucine"                          24
+biotype      39    CD2     "Leucine"                          23
+biotype      40    HD2     "Leucine"                          24
+biotype      41    N       "Isoleucine"                        7
+biotype      42    CA      "Isoleucine"                        8
+biotype      43    C       "Isoleucine"                        9
+biotype      44    HN      "Isoleucine"                       10
+biotype      45    O       "Isoleucine"                       11
+biotype      46    HA      "Isoleucine"                       12
+biotype      47    CB      "Isoleucine"                       25
+biotype      48    HB      "Isoleucine"                       26
+biotype      49    CG1     "Isoleucine"                       29
+biotype      50    HG1     "Isoleucine"                       30
+biotype      51    CG2     "Isoleucine"                       27
+biotype      52    HG2     "Isoleucine"                       28
+biotype      53    CD      "Isoleucine"                       31
+biotype      54    HD      "Isoleucine"                       32
+biotype      55    N       "Serine"                            7
+biotype      56    CA      "Serine"                           33
+biotype      57    C       "Serine"                            9
+biotype      58    HN      "Serine"                           10
+biotype      59    O       "Serine"                           11
+biotype      60    HA      "Serine"                           12
+biotype      61    CB      "Serine"                           34
+biotype      62    HB      "Serine"                           35
+biotype      63    OG      "Serine"                           36
+biotype      64    HG      "Serine"                           37
+biotype      65    N       "Threonine"                         7
+biotype      66    CA      "Threonine"                        33
+biotype      67    C       "Threonine"                         9
+biotype      68    HN      "Threonine"                        10
+biotype      69    O       "Threonine"                        11
+biotype      70    HA      "Threonine"                        12
+biotype      71    CB      "Threonine"                        38
+biotype      72    HB      "Threonine"                        39
+biotype      73    OG1     "Threonine"                        42
+biotype      74    HG1     "Threonine"                        43
+biotype      75    CG2     "Threonine"                        40
+biotype      76    HG2     "Threonine"                        41
+biotype      77    N       "Cysteine (SH)"                     7
+biotype      78    CA      "Cysteine (SH)"                    44
+biotype      79    C       "Cysteine (SH)"                     9
+biotype      80    HN      "Cysteine (SH)"                    10
+biotype      81    O       "Cysteine (SH)"                    11
+biotype      82    HA      "Cysteine (SH)"                    12
+biotype      83    CB      "Cysteine (SH)"                    45
+biotype      84    HB      "Cysteine (SH)"                    46
+biotype      85    SG      "Cysteine (SH)"                    47
+biotype      86    HG      "Cysteine (SH)"                    48
+biotype      87    N       "Cystine (SS)"                      7
+biotype      88    CA      "Cystine (SS)"                     44
+biotype      89    C       "Cystine (SS)"                      9
+biotype      90    HN      "Cystine (SS)"                     10
+biotype      91    O       "Cystine (SS)"                     11
+biotype      92    HA      "Cystine (SS)"                     12
+biotype      93    CB      "Cystine (SS)"                     45
+biotype      94    HB      "Cystine (SS)"                     46
+biotype      95    SG      "Cystine (SS)"                     49
+biotype      96    N       "Cysteine (S-)"                     7
+biotype      97    CA      "Cysteine (S-)"                    44
+biotype      98    C       "Cysteine (S-)"                     9
+biotype      99    HN      "Cysteine (S-)"                    10
+biotype     100    O       "Cysteine (S-)"                    11
+biotype     101    HA      "Cysteine (S-)"                    12
+biotype     102    CB      "Cysteine (S-)"                    50
+biotype     103    HB      "Cysteine (S-)"                    51
+biotype     104    SG      "Cysteine (S-)"                    52
+biotype     105    N       "Proline"                          53
+biotype     106    CA      "Proline"                          54
+biotype     107    C       "Proline"                          55
+biotype     108    O       "Proline"                          56
+biotype     109    HA      "Proline"                          57
+biotype     110    CB      "Proline"                          58
+biotype     111    HB      "Proline"                          59
+biotype     112    CG      "Proline"                          60
+biotype     113    HG      "Proline"                          61
+biotype     114    CD      "Proline"                          62
+biotype     115    HD      "Proline"                          63
+biotype     116    N       "Phenylalanine"                     7
+biotype     117    CA      "Phenylalanine"                     8
+biotype     118    C       "Phenylalanine"                     9
+biotype     119    HN      "Phenylalanine"                    10
+biotype     120    O       "Phenylalanine"                    11
+biotype     121    HA      "Phenylalanine"                    12
+biotype     122    CB      "Phenylalanine"                    64
+biotype     123    HB      "Phenylalanine"                    65
+biotype     124    CG      "Phenylalanine"                    66
+biotype     125    CD      "Phenylalanine"                    67
+biotype     126    HD      "Phenylalanine"                    68
+biotype     127    CE      "Phenylalanine"                    69
+biotype     128    HE      "Phenylalanine"                    70
+biotype     129    CZ      "Phenylalanine"                    71
+biotype     130    HZ      "Phenylalanine"                    72
+biotype     131    N       "Tyrosine"                          7
+biotype     132    CA      "Tyrosine"                          8
+biotype     133    C       "Tyrosine"                          9
+biotype     134    HN      "Tyrosine"                         10
+biotype     135    O       "Tyrosine"                         11
+biotype     136    HA      "Tyrosine"                         12
+biotype     137    CB      "Tyrosine"                         73
+biotype     138    HB      "Tyrosine"                         74
+biotype     139    CG      "Tyrosine"                         75
+biotype     140    CD      "Tyrosine"                         76
+biotype     141    HD      "Tyrosine"                         77
+biotype     142    CE      "Tyrosine"                         78
+biotype     143    HE      "Tyrosine"                         79
+biotype     144    CZ      "Tyrosine"                         80
+biotype     145    OH      "Tyrosine"                         81
+biotype     146    HH      "Tyrosine"                         82
+biotype     147    N       "Tyrosine (O-)"                     7
+biotype     148    CA      "Tyrosine (O-)"                     8
+biotype     149    C       "Tyrosine (O-)"                     9
+biotype     150    HN      "Tyrosine (O-)"                    10
+biotype     151    O       "Tyrosine (O-)"                    11
+biotype     152    HA      "Tyrosine (O-)"                    12
+biotype     153    CB      "Tyrosine (O-)"                    83
+biotype     154    HB      "Tyrosine (O-)"                    84
+biotype     155    CG      "Tyrosine (O-)"                    85
+biotype     156    CD      "Tyrosine (O-)"                    86
+biotype     157    HD      "Tyrosine (O-)"                    87
+biotype     158    CE      "Tyrosine (O-)"                    88
+biotype     159    HE      "Tyrosine (O-)"                    89
+biotype     160    CZ      "Tyrosine (O-)"                    90
+biotype     161    OH      "Tyrosine (O-)"                    91
+biotype     162    N       "Tryptophan"                        7
+biotype     163    CA      "Tryptophan"                        8
+biotype     164    C       "Tryptophan"                        9
+biotype     165    HN      "Tryptophan"                       10
+biotype     166    O       "Tryptophan"                       11
+biotype     167    HA      "Tryptophan"                       12
+biotype     168    CB      "Tryptophan"                       92
+biotype     169    HB      "Tryptophan"                       93
+biotype     170    CG      "Tryptophan"                       94
+biotype     171    CD1     "Tryptophan"                       95
+biotype     172    HD1     "Tryptophan"                       96
+biotype     173    CD2     "Tryptophan"                       97
+biotype     174    NE1     "Tryptophan"                       98
+biotype     175    HE1     "Tryptophan"                       99
+biotype     176    CE2     "Tryptophan"                      100
+biotype     177    CE3     "Tryptophan"                      101
+biotype     178    HE3     "Tryptophan"                      102
+biotype     179    CZ2     "Tryptophan"                      103
+biotype     180    HZ2     "Tryptophan"                      104
+biotype     181    CZ3     "Tryptophan"                      105
+biotype     182    HZ3     "Tryptophan"                      106
+biotype     183    CH2     "Tryptophan"                      107
+biotype     184    HH2     "Tryptophan"                      108
+biotype     185    N       "Histidine (+)"                     7
+biotype     186    CA      "Histidine (+)"                     8
+biotype     187    C       "Histidine (+)"                     9
+biotype     188    HN      "Histidine (+)"                    10
+biotype     189    O       "Histidine (+)"                    11
+biotype     190    HA      "Histidine (+)"                    12
+biotype     191    CB      "Histidine (+)"                   109
+biotype     192    HB      "Histidine (+)"                   110
+biotype     193    CG      "Histidine (+)"                   111
+biotype     194    ND1     "Histidine (+)"                   112
+biotype     195    HD1     "Histidine (+)"                   113
+biotype     196    CD2     "Histidine (+)"                   114
+biotype     197    HD2     "Histidine (+)"                   115
+biotype     198    CE1     "Histidine (+)"                   116
+biotype     199    HE1     "Histidine (+)"                   117
+biotype     200    NE2     "Histidine (+)"                   118
+biotype     201    HE2     "Histidine (+)"                   119
+biotype     202    N       "Histidine (HD)"                    7
+biotype     203    CA      "Histidine (HD)"                    8
+biotype     204    C       "Histidine (HD)"                    9
+biotype     205    HN      "Histidine (HD)"                   10
+biotype     206    O       "Histidine (HD)"                   11
+biotype     207    HA      "Histidine (HD)"                   12
+biotype     208    CB      "Histidine (HD)"                  120
+biotype     209    HB      "Histidine (HD)"                  121
+biotype     210    CG      "Histidine (HD)"                  122
+biotype     211    ND1     "Histidine (HD)"                  123
+biotype     212    HD1     "Histidine (HD)"                  124
+biotype     213    CD2     "Histidine (HD)"                  125
+biotype     214    HD2     "Histidine (HD)"                  126
+biotype     215    CE1     "Histidine (HD)"                  127
+biotype     216    HE1     "Histidine (HD)"                  128
+biotype     217    NE2     "Histidine (HD)"                  129
+biotype     218    N       "Histidine (HE)"                    7
+biotype     219    CA      "Histidine (HE)"                    8
+biotype     220    C       "Histidine (HE)"                    9
+biotype     221    HN      "Histidine (HE)"                   10
+biotype     222    O       "Histidine (HE)"                   11
+biotype     223    HA      "Histidine (HE)"                   12
+biotype     224    CB      "Histidine (HE)"                  130
+biotype     225    HB      "Histidine (HE)"                  131
+biotype     226    CG      "Histidine (HE)"                  132
+biotype     227    ND1     "Histidine (HE)"                  133
+biotype     228    CD2     "Histidine (HE)"                  134
+biotype     229    HD2     "Histidine (HE)"                  135
+biotype     230    CE1     "Histidine (HE)"                  136
+biotype     231    HE1     "Histidine (HE)"                  137
+biotype     232    NE2     "Histidine (HE)"                  138
+biotype     233    HE2     "Histidine (HE)"                  139
+biotype     234    N       "Aspartic Acid"                     7
+biotype     235    CA      "Aspartic Acid"                     8
+biotype     236    C       "Aspartic Acid"                     9
+biotype     237    HN      "Aspartic Acid"                    10
+biotype     238    O       "Aspartic Acid"                    11
+biotype     239    HA      "Aspartic Acid"                    12
+biotype     240    CB      "Aspartic Acid"                   140
+biotype     241    HB      "Aspartic Acid"                   141
+biotype     242    CG      "Aspartic Acid"                   142
+biotype     243    OD      "Aspartic Acid"                   143
+biotype     244    N       "Aspartic Acid (COOH)"              7
+biotype     245    CA      "Aspartic Acid (COOH)"              8
+biotype     246    C       "Aspartic Acid (COOH)"              9
+biotype     247    HN      "Aspartic Acid (COOH)"             10
+biotype     248    O       "Aspartic Acid (COOH)"             11
+biotype     249    HA      "Aspartic Acid (COOH)"             12
+biotype     250    CB      "Aspartic Acid (COOH)"            144
+biotype     251    HB      "Aspartic Acid (COOH)"            145
+biotype     252    CG      "Aspartic Acid (COOH)"            146
+biotype     253    OD1     "Aspartic Acid (COOH)"            147
+biotype     254    OD2     "Aspartic Acid (COOH)"            148
+biotype     255    HD2     "Aspartic Acid (COOH)"            149
+biotype     256    N       "Asparagine"                        7
+biotype     257    CA      "Asparagine"                        8
+biotype     258    C       "Asparagine"                        9
+biotype     259    HN      "Asparagine"                       10
+biotype     260    O       "Asparagine"                       11
+biotype     261    HA      "Asparagine"                       12
+biotype     262    CB      "Asparagine"                      150
+biotype     263    HB      "Asparagine"                      151
+biotype     264    CG      "Asparagine"                      152
+biotype     265    OD1     "Asparagine"                      153
+biotype     266    ND2     "Asparagine"                      154
+biotype     267    HD2     "Asparagine"                      155
+biotype     268    N       "Glutamic Acid"                     7
+biotype     269    CA      "Glutamic Acid"                     8
+biotype     270    C       "Glutamic Acid"                     9
+biotype     271    HN      "Glutamic Acid"                    10
+biotype     272    O       "Glutamic Acid"                    11
+biotype     273    HA      "Glutamic Acid"                    12
+biotype     274    CB      "Glutamic Acid"                   156
+biotype     275    HB      "Glutamic Acid"                   157
+biotype     276    CG      "Glutamic Acid"                   158
+biotype     277    HG      "Glutamic Acid"                   159
+biotype     278    CD      "Glutamic Acid"                   160
+biotype     279    OE      "Glutamic Acid"                   161
+biotype     280    N       "Glutamic Acid (COOH)"              7
+biotype     281    CA      "Glutamic Acid (COOH)"              8
+biotype     282    C       "Glutamic Acid (COOH)"              9
+biotype     283    HN      "Glutamic Acid (COOH)"             10
+biotype     284    O       "Glutamic Acid (COOH)"             11
+biotype     285    HA      "Glutamic Acid (COOH)"             12
+biotype     286    CB      "Glutamic Acid (COOH)"            162
+biotype     287    HB      "Glutamic Acid (COOH)"            163
+biotype     288    CG      "Glutamic Acid (COOH)"            164
+biotype     289    HG      "Glutamic Acid (COOH)"            165
+biotype     290    CD      "Glutamic Acid (COOH)"            166
+biotype     291    OE1     "Glutamic Acid (COOH)"            167
+biotype     292    OE2     "Glutamic Acid (COOH)"            168
+biotype     293    HE2     "Glutamic Acid (COOH)"            169
+biotype     294    N       "Glutamine"                         7
+biotype     295    CA      "Glutamine"                         8
+biotype     296    C       "Glutamine"                         9
+biotype     297    HN      "Glutamine"                        10
+biotype     298    O       "Glutamine"                        11
+biotype     299    HA      "Glutamine"                        12
+biotype     300    CB      "Glutamine"                       170
+biotype     301    HB      "Glutamine"                       171
+biotype     302    CG      "Glutamine"                       172
+biotype     303    HG      "Glutamine"                       173
+biotype     304    CD      "Glutamine"                       174
+biotype     305    OE1     "Glutamine"                       175
+biotype     306    NE2     "Glutamine"                       176
+biotype     307    HE2     "Glutamine"                       177
+biotype     308    N       "Methionine"                        7
+biotype     309    CA      "Methionine"                        8
+biotype     310    C       "Methionine"                        9
+biotype     311    HN      "Methionine"                       10
+biotype     312    O       "Methionine"                       11
+biotype     313    HA      "Methionine"                       12
+biotype     314    CB      "Methionine"                      178
+biotype     315    HB      "Methionine"                      179
+biotype     316    CG      "Methionine"                      180
+biotype     317    HG      "Methionine"                      181
+biotype     318    SD      "Methionine"                      182
+biotype     319    CE      "Methionine"                      183
+biotype     320    HE      "Methionine"                      184
+biotype     321    N       "Lysine"                            7
+biotype     322    CA      "Lysine"                            8
+biotype     323    C       "Lysine"                            9
+biotype     324    HN      "Lysine"                           10
+biotype     325    O       "Lysine"                           11
+biotype     326    HA      "Lysine"                           12
+biotype     327    CB      "Lysine"                          185
+biotype     328    HB      "Lysine"                          186
+biotype     329    CG      "Lysine"                          187
+biotype     330    HG      "Lysine"                          188
+biotype     331    CD      "Lysine"                          189
+biotype     332    HD      "Lysine"                          190
+biotype     333    CE      "Lysine"                          191
+biotype     334    HE      "Lysine"                          192
+biotype     335    NZ      "Lysine"                          193
+biotype     336    HZ      "Lysine"                          194
+biotype     337    N       "Lysine (NH2)"                      7
+biotype     338    CA      "Lysine (NH2)"                      8
+biotype     339    C       "Lysine (NH2)"                      9
+biotype     340    HN      "Lysine (NH2)"                     10
+biotype     341    O       "Lysine (NH2)"                     11
+biotype     342    HA      "Lysine (NH2)"                     12
+biotype     343    CB      "Lysine (NH2)"                    195
+biotype     344    HB      "Lysine (NH2)"                    196
+biotype     345    CG      "Lysine (NH2)"                    197
+biotype     346    HG      "Lysine (NH2)"                    198
+biotype     347    CD      "Lysine (NH2)"                    199
+biotype     348    HD      "Lysine (NH2)"                    200
+biotype     349    CE      "Lysine (NH2)"                    201
+biotype     350    HE      "Lysine (NH2)"                    202
+biotype     351    NZ      "Lysine (NH2)"                    203
+biotype     352    HZ      "Lysine (NH2)"                    204
+biotype     353    N       "Arginine"                          7
+biotype     354    CA      "Arginine"                          8
+biotype     355    C       "Arginine"                          9
+biotype     356    HN      "Arginine"                         10
+biotype     357    O       "Arginine"                         11
+biotype     358    HA      "Arginine"                         12
+biotype     359    CB      "Arginine"                        205
+biotype     360    HB      "Arginine"                        206
+biotype     361    CG      "Arginine"                        207
+biotype     362    HG      "Arginine"                        208
+biotype     363    CD      "Arginine"                        209
+biotype     364    HD      "Arginine"                        210
+biotype     365    NE      "Arginine"                        211
+biotype     366    HE      "Arginine"                        212
+biotype     367    CZ      "Arginine"                        213
+biotype     368    NH      "Arginine"                        214
+biotype     369    HH      "Arginine"                        215
+biotype     370    N       "Ornithine"                         7
+biotype     371    CA      "Ornithine"                         8
+biotype     372    C       "Ornithine"                         9
+biotype     373    HN      "Ornithine"                        10
+biotype     374    O       "Ornithine"                        11
+biotype     375    HA      "Ornithine"                        12
+biotype     376    CB      "Ornithine"                       216
+biotype     377    HB      "Ornithine"                       217
+biotype     378    CG      "Ornithine"                       218
+biotype     379    HG      "Ornithine"                       219
+biotype     380    CD      "Ornithine"                       220
+biotype     381    HD      "Ornithine"                       221
+biotype     382    NE      "Ornithine"                       222
+biotype     383    HE      "Ornithine"                       223
+biotype     384    N       "MethylAlanine (AIB)"              -1
+biotype     385    CA      "MethylAlanine (AIB)"              -1
+biotype     386    C       "MethylAlanine (AIB)"              -1
+biotype     387    HN      "MethylAlanine (AIB)"              -1
+biotype     388    O       "MethylAlanine (AIB)"              -1
+biotype     389    CB      "MethylAlanine (AIB)"              -1
+biotype     390    HB      "MethylAlanine (AIB)"              -1
+biotype     391    N       "Pyroglutamic Acid"                -1
+biotype     392    CA      "Pyroglutamic Acid"                -1
+biotype     393    C       "Pyroglutamic Acid"                -1
+biotype     394    HN      "Pyroglutamic Acid"                -1
+biotype     395    O       "Pyroglutamic Acid"                -1
+biotype     396    HA      "Pyroglutamic Acid"                -1
+biotype     397    CB      "Pyroglutamic Acid"                -1
+biotype     398    HB      "Pyroglutamic Acid"                -1
+biotype     399    CG      "Pyroglutamic Acid"                -1
+biotype     400    HG      "Pyroglutamic Acid"                -1
+biotype     401    CD      "Pyroglutamic Acid"                -1
+biotype     402    OE      "Pyroglutamic Acid"                -1
+biotype     403    N       "N-Terminal GLY"                  234
+biotype     404    CA      "N-Terminal GLY"                    2
+biotype     405    C       "N-Terminal GLY"                    3
+biotype     406    HN      "N-Terminal GLY"                  235
+biotype     407    O       "N-Terminal GLY"                    5
+biotype     408    HA      "N-Terminal GLY"                    6
+biotype     409    N       "N-Terminal ALA"                  234
+biotype     410    CA      "N-Terminal ALA"                    8
+biotype     411    C       "N-Terminal ALA"                    9
+biotype     412    HN      "N-Terminal ALA"                  235
+biotype     413    O       "N-Terminal ALA"                   11
+biotype     414    HA      "N-Terminal ALA"                   12
+biotype     415    N       "N-Terminal VAL"                  234
+biotype     416    CA      "N-Terminal VAL"                    8
+biotype     417    C       "N-Terminal VAL"                    9
+biotype     418    HN      "N-Terminal VAL"                  235
+biotype     419    O       "N-Terminal VAL"                   11
+biotype     420    HA      "N-Terminal VAL"                   12
+biotype     421    N       "N-Terminal LEU"                  234
+biotype     422    CA      "N-Terminal LEU"                    8
+biotype     423    C       "N-Terminal LEU"                    9
+biotype     424    HN      "N-Terminal LEU"                  235
+biotype     425    O       "N-Terminal LEU"                   11
+biotype     426    HA      "N-Terminal LEU"                   12
+biotype     427    N       "N-Terminal ILE"                  234
+biotype     428    CA      "N-Terminal ILE"                    8
+biotype     429    C       "N-Terminal ILE"                    9
+biotype     430    HN      "N-Terminal ILE"                  235
+biotype     431    O       "N-Terminal ILE"                   11
+biotype     432    HA      "N-Terminal ILE"                   12
+biotype     433    N       "N-Terminal SER"                  234
+biotype     434    CA      "N-Terminal SER"                   33
+biotype     435    C       "N-Terminal SER"                    9
+biotype     436    HN      "N-Terminal SER"                  235
+biotype     437    O       "N-Terminal SER"                   11
+biotype     438    HA      "N-Terminal SER"                   12
+biotype     439    N       "N-Terminal THR"                  234
+biotype     440    CA      "N-Terminal THR"                   33
+biotype     441    C       "N-Terminal THR"                    9
+biotype     442    HN      "N-Terminal THR"                  235
+biotype     443    O       "N-Terminal THR"                   11
+biotype     444    HA      "N-Terminal THR"                   12
+biotype     445    N       "N-Terminal CYS (SH)"             234
+biotype     446    CA      "N-Terminal CYS (SH)"              44
+biotype     447    C       "N-Terminal CYS (SH)"               9
+biotype     448    HN      "N-Terminal CYS (SH)"             235
+biotype     449    O       "N-Terminal CYS (SH)"              11
+biotype     450    HA      "N-Terminal CYS (SH)"              12
+biotype     451    N       "N-Terminal CYX (SS)"             234
+biotype     452    CA      "N-Terminal CYX (SS)"              44
+biotype     453    C       "N-Terminal CYX (SS)"               9
+biotype     454    HN      "N-Terminal CYX (SS)"             235
+biotype     455    O       "N-Terminal CYX (SS)"              11
+biotype     456    HA      "N-Terminal CYX (SS)"              12
+biotype     457    N       "N-Terminal CYD (S-)"             234
+biotype     458    CA      "N-Terminal CYD (S-)"              44
+biotype     459    C       "N-Terminal CYD (S-)"               9
+biotype     460    HN      "N-Terminal CYD (S-)"             235
+biotype     461    O       "N-Terminal CYD (S-)"              11
+biotype     462    HA      "N-Terminal CYD (S-)"              12
+biotype     463    N       "N-Terminal PRO"                  244
+biotype     464    CA      "N-Terminal PRO"                  246
+biotype     465    C       "N-Terminal PRO"                  247
+biotype     466    HN      "N-Terminal PRO"                  245
+biotype     467    O       "N-Terminal PRO"                  248
+biotype     468    HA      "N-Terminal PRO"                  249
+biotype     469    CD      "N-Terminal PRO"                  250
+biotype     470    HD      "N-Terminal PRO"                  251
+biotype     471    N       "N-Terminal PHE"                  234
+biotype     472    CA      "N-Terminal PHE"                    8
+biotype     473    C       "N-Terminal PHE"                    9
+biotype     474    HN      "N-Terminal PHE"                  235
+biotype     475    O       "N-Terminal PHE"                   11
+biotype     476    HA      "N-Terminal PHE"                   12
+biotype     477    N       "N-Terminal TYR"                  234
+biotype     478    CA      "N-Terminal TYR"                    8
+biotype     479    C       "N-Terminal TYR"                    9
+biotype     480    HN      "N-Terminal TYR"                  235
+biotype     481    O       "N-Terminal TYR"                   11
+biotype     482    HA      "N-Terminal TYR"                   12
+biotype     483    N       "N-Terminal TYD (O-)"             234
+biotype     484    CA      "N-Terminal TYD (O-)"               8
+biotype     485    C       "N-Terminal TYD (O-)"               9
+biotype     486    HN      "N-Terminal TYD (O-)"             235
+biotype     487    O       "N-Terminal TYD (O-)"              11
+biotype     488    HA      "N-Terminal TYD (O-)"              12
+biotype     489    N       "N-Terminal TRP"                  234
+biotype     490    CA      "N-Terminal TRP"                    8
+biotype     491    C       "N-Terminal TRP"                    9
+biotype     492    HN      "N-Terminal TRP"                  235
+biotype     493    O       "N-Terminal TRP"                   11
+biotype     494    HA      "N-Terminal TRP"                   12
+biotype     495    N       "N-Terminal HIS (+)"              234
+biotype     496    CA      "N-Terminal HIS (+)"                8
+biotype     497    C       "N-Terminal HIS (+)"                9
+biotype     498    HN      "N-Terminal HIS (+)"              235
+biotype     499    O       "N-Terminal HIS (+)"               11
+biotype     500    HA      "N-Terminal HIS (+)"               12
+biotype     501    N       "N-Terminal HIS (HD)"             234
+biotype     502    CA      "N-Terminal HIS (HD)"               8
+biotype     503    C       "N-Terminal HIS (HD)"               9
+biotype     504    HN      "N-Terminal HIS (HD)"             235
+biotype     505    O       "N-Terminal HIS (HD)"              11
+biotype     506    HA      "N-Terminal HIS (HD)"              12
+biotype     507    N       "N-Terminal HIS (HE)"             234
+biotype     508    CA      "N-Terminal HIS (HE)"               8
+biotype     509    C       "N-Terminal HIS (HE)"               9
+biotype     510    HN      "N-Terminal HIS (HE)"             235
+biotype     511    O       "N-Terminal HIS (HE)"              11
+biotype     512    HA      "N-Terminal HIS (HE)"              12
+biotype     513    N       "N-Terminal ASP"                  234
+biotype     514    CA      "N-Terminal ASP"                    8
+biotype     515    C       "N-Terminal ASP"                    9
+biotype     516    HN      "N-Terminal ASP"                  235
+biotype     517    O       "N-Terminal ASP"                   11
+biotype     518    HA      "N-Terminal ASP"                   12
+biotype     519    N       "N-Terminal ASH (COOH)"           234
+biotype     520    CA      "N-Terminal ASH (COOH)"             8
+biotype     521    C       "N-Terminal ASH (COOH)"             9
+biotype     522    HN      "N-Terminal ASH (COOH)"           235
+biotype     523    O       "N-Terminal ASH (COOH)"            11
+biotype     524    HA      "N-Terminal ASH (COOH)"            12
+biotype     525    N       "N-Terminal ASN"                  234
+biotype     526    CA      "N-Terminal ASN"                    8
+biotype     527    C       "N-Terminal ASN"                    9
+biotype     528    HN      "N-Terminal ASN"                  235
+biotype     529    O       "N-Terminal ASN"                   11
+biotype     530    HA      "N-Terminal ASN"                   12
+biotype     531    N       "N-Terminal GLU"                  234
+biotype     532    CA      "N-Terminal GLU"                    8
+biotype     533    C       "N-Terminal GLU"                    9
+biotype     534    HN      "N-Terminal GLU"                  235
+biotype     535    O       "N-Terminal GLU"                   11
+biotype     536    HA      "N-Terminal GLU"                   12
+biotype     537    N       "N-Terminal GLH (COOH)"           234
+biotype     538    CA      "N-Terminal GLH (COOH)"             8
+biotype     539    C       "N-Terminal GLH (COOH)"             9
+biotype     540    HN      "N-Terminal GLH (COOH)"           235
+biotype     541    O       "N-Terminal GLH (COOH)"            11
+biotype     542    HA      "N-Terminal GLH (COOH)"            12
+biotype     543    N       "N-Terminal GLN"                  234
+biotype     544    CA      "N-Terminal GLN"                    8
+biotype     545    C       "N-Terminal GLN"                    9
+biotype     546    HN      "N-Terminal GLN"                  235
+biotype     547    O       "N-Terminal GLN"                   11
+biotype     548    HA      "N-Terminal GLN"                   12
+biotype     549    N       "N-Terminal MET"                  234
+biotype     550    CA      "N-Terminal MET"                    8
+biotype     551    C       "N-Terminal MET"                    9
+biotype     552    HN      "N-Terminal MET"                  235
+biotype     553    O       "N-Terminal MET"                   11
+biotype     554    HA      "N-Terminal MET"                   12
+biotype     555    N       "N-Terminal LYS"                  234
+biotype     556    CA      "N-Terminal LYS"                    8
+biotype     557    C       "N-Terminal LYS"                    9
+biotype     558    HN      "N-Terminal LYS"                  235
+biotype     559    O       "N-Terminal LYS"                   11
+biotype     560    HA      "N-Terminal LYS"                   12
+biotype     561    N       "N-Terminal LYD (NH2)"            234
+biotype     562    CA      "N-Terminal LYD (NH2)"              8
+biotype     563    C       "N-Terminal LYD (NH2)"              9
+biotype     564    HN      "N-Terminal LYD (NH2)"            235
+biotype     565    O       "N-Terminal LYD (NH2)"             11
+biotype     566    HA      "N-Terminal LYD (NH2)"             12
+biotype     567    N       "N-Terminal ARG"                  234
+biotype     568    CA      "N-Terminal ARG"                    8
+biotype     569    C       "N-Terminal ARG"                    9
+biotype     570    HN      "N-Terminal ARG"                  235
+biotype     571    O       "N-Terminal ARG"                   11
+biotype     572    HA      "N-Terminal ARG"                   12
+biotype     573    N       "N-Terminal ORN"                  234
+biotype     574    CA      "N-Terminal ORN"                    8
+biotype     575    C       "N-Terminal ORN"                    9
+biotype     576    HN      "N-Terminal ORN"                  235
+biotype     577    O       "N-Terminal ORN"                   11
+biotype     578    HA      "N-Terminal ORN"                   12
+biotype     579    N       "N-Terminal AIB"                   -1
+biotype     580    CA      "N-Terminal AIB"                   -1
+biotype     581    C       "N-Terminal AIB"                   -1
+biotype     582    HN      "N-Terminal AIB"                   -1
+biotype     583    O       "N-Terminal AIB"                   -1
+biotype     584    N       "C-Terminal GLY"                    1
+biotype     585    CA      "C-Terminal GLY"                    2
+biotype     586    C       "C-Terminal GLY"                  238
+biotype     587    HN      "C-Terminal GLY"                    4
+biotype     588    OXT     "C-Terminal GLY"                  239
+biotype     589    HA      "C-Terminal GLY"                    6
+biotype     590    N       "C-Terminal ALA"                    7
+biotype     591    CA      "C-Terminal ALA"                    8
+biotype     592    C       "C-Terminal ALA"                  238
+biotype     593    HN      "C-Terminal ALA"                   10
+biotype     594    OXT     "C-Terminal ALA"                  239
+biotype     595    HA      "C-Terminal ALA"                   12
+biotype     596    N       "C-Terminal VAL"                    7
+biotype     597    CA      "C-Terminal VAL"                    8
+biotype     598    C       "C-Terminal VAL"                  238
+biotype     599    HN      "C-Terminal VAL"                   10
+biotype     600    OXT     "C-Terminal VAL"                  239
+biotype     601    HA      "C-Terminal VAL"                   12
+biotype     602    N       "C-Terminal LEU"                    7
+biotype     603    CA      "C-Terminal LEU"                    8
+biotype     604    C       "C-Terminal LEU"                  238
+biotype     605    HN      "C-Terminal LEU"                   10
+biotype     606    OXT     "C-Terminal LEU"                  239
+biotype     607    HA      "C-Terminal LEU"                   12
+biotype     608    N       "C-Terminal ILE"                    7
+biotype     609    CA      "C-Terminal ILE"                    8
+biotype     610    C       "C-Terminal ILE"                  238
+biotype     611    HN      "C-Terminal ILE"                   10
+biotype     612    OXT     "C-Terminal ILE"                  239
+biotype     613    HA      "C-Terminal ILE"                   12
+biotype     614    N       "C-Terminal SER"                    7
+biotype     615    CA      "C-Terminal SER"                   33
+biotype     616    C       "C-Terminal SER"                  238
+biotype     617    HN      "C-Terminal SER"                   10
+biotype     618    OXT     "C-Terminal SER"                  239
+biotype     619    HA      "C-Terminal SER"                   12
+biotype     620    N       "C-Terminal THR"                    7
+biotype     621    CA      "C-Terminal THR"                   33
+biotype     622    C       "C-Terminal THR"                  238
+biotype     623    HN      "C-Terminal THR"                   10
+biotype     624    OXT     "C-Terminal THR"                  239
+biotype     625    HA      "C-Terminal THR"                   12
+biotype     626    N       "C-Terminal CYS (SH)"               7
+biotype     627    CA      "C-Terminal CYS (SH)"              44
+biotype     628    C       "C-Terminal CYS (SH)"             238
+biotype     629    HN      "C-Terminal CYS (SH)"              10
+biotype     630    OXT     "C-Terminal CYS (SH)"             239
+biotype     631    HA      "C-Terminal CYS (SH)"              12
+biotype     632    N       "C-Terminal CYX (SS)"               7
+biotype     633    CA      "C-Terminal CYX (SS)"              44
+biotype     634    C       "C-Terminal CYX (SS)"             238
+biotype     635    HN      "C-Terminal CYX (SS)"              10
+biotype     636    OXT     "C-Terminal CYX (SS)"             239
+biotype     637    HA      "C-Terminal CYX (SS)"              12
+biotype     638    N       "C-Terminal CYD (S-)"               7
+biotype     639    CA      "C-Terminal CYD (S-)"              44
+biotype     640    C       "C-Terminal CYD (S-)"             238
+biotype     641    HN      "C-Terminal CYD (S-)"              10
+biotype     642    OXT     "C-Terminal CYD (S-)"             239
+biotype     643    HA      "C-Terminal CYD (S-)"              12
+biotype     644    N       "C-Terminal PRO"                   53
+biotype     645    CA      "C-Terminal PRO"                   54
+biotype     646    C       "C-Terminal PRO"                  238
+biotype     647    OXT     "C-Terminal PRO"                  239
+biotype     648    HA      "C-Terminal PRO"                   57
+biotype     649    N       "C-Terminal PHE"                    7
+biotype     650    CA      "C-Terminal PHE"                    8
+biotype     651    C       "C-Terminal PHE"                  238
+biotype     652    HN      "C-Terminal PHE"                   10
+biotype     653    OXT     "C-Terminal PHE"                  239
+biotype     654    HA      "C-Terminal PHE"                   12
+biotype     655    N       "C-Terminal TYR"                    7
+biotype     656    CA      "C-Terminal TYR"                    8
+biotype     657    C       "C-Terminal TYR"                  238
+biotype     658    HN      "C-Terminal TYR"                   10
+biotype     659    OXT     "C-Terminal TYR"                  239
+biotype     660    HA      "C-Terminal TYR"                   12
+biotype     661    N       "C-Terminal TYD (O-)"               7
+biotype     662    CA      "C-Terminal TYD (O-)"               8
+biotype     663    C       "C-Terminal TYD (O-)"             238
+biotype     664    HN      "C-Terminal TYD (O-)"              10
+biotype     665    OXT     "C-Terminal TYD (O-)"             239
+biotype     666    HA      "C-Terminal TYD (O-)"              12
+biotype     667    N       "C-Terminal TRP"                    7
+biotype     668    CA      "C-Terminal TRP"                    8
+biotype     669    C       "C-Terminal TRP"                  238
+biotype     670    HN      "C-Terminal TRP"                   10
+biotype     671    OXT     "C-Terminal TRP"                  239
+biotype     672    HA      "C-Terminal TRP"                   12
+biotype     673    N       "C-Terminal HIS (+)"                7
+biotype     674    CA      "C-Terminal HIS (+)"                8
+biotype     675    C       "C-Terminal HIS (+)"              238
+biotype     676    HN      "C-Terminal HIS (+)"               10
+biotype     677    OXT     "C-Terminal HIS (+)"              239
+biotype     678    HA      "C-Terminal HIS (+)"               12
+biotype     679    N       "C-Terminal HIS (HD)"               7
+biotype     680    CA      "C-Terminal HIS (HD)"               8
+biotype     681    C       "C-Terminal HIS (HD)"             238
+biotype     682    HN      "C-Terminal HIS (HD)"              10
+biotype     683    OXT     "C-Terminal HIS (HD)"             239
+biotype     684    HA      "C-Terminal HIS (HD)"              12
+biotype     685    N       "C-Terminal HIS (HE)"               7
+biotype     686    CA      "C-Terminal HIS (HE)"               8
+biotype     687    C       "C-Terminal HIS (HE)"             238
+biotype     688    HN      "C-Terminal HIS (HE)"              10
+biotype     689    OXT     "C-Terminal HIS (HE)"             239
+biotype     690    HA      "C-Terminal HIS (HE)"              12
+biotype     691    N       "C-Terminal ASP"                    7
+biotype     692    CA      "C-Terminal ASP"                    8
+biotype     693    C       "C-Terminal ASP"                  238
+biotype     694    HN      "C-Terminal ASP"                   10
+biotype     695    OXT     "C-Terminal ASP"                  239
+biotype     696    HA      "C-Terminal ASP"                   12
+biotype     697    N       "C-Terminal ASH (COOH)"             7
+biotype     698    CA      "C-Terminal ASH (COOH)"             8
+biotype     699    C       "C-Terminal ASH (COOH)"           238
+biotype     700    HN      "C-Terminal ASH (COOH)"            10
+biotype     701    OXT     "C-Terminal ASH (COOH)"           239
+biotype     702    HA      "C-Terminal ASH (COOH)"            12
+biotype     703    N       "C-Terminal ASN"                    7
+biotype     704    CA      "C-Terminal ASN"                    8
+biotype     705    C       "C-Terminal ASN"                  238
+biotype     706    HN      "C-Terminal ASN"                   10
+biotype     707    OXT     "C-Terminal ASN"                  239
+biotype     708    HA      "C-Terminal ASN"                   12
+biotype     709    N       "C-Terminal GLU"                    7
+biotype     710    CA      "C-Terminal GLU"                    8
+biotype     711    C       "C-Terminal GLU"                  238
+biotype     712    HN      "C-Terminal GLU"                   10
+biotype     713    OXT     "C-Terminal GLU"                  239
+biotype     714    HA      "C-Terminal GLU"                   12
+biotype     715    N       "C-Terminal GLH (COOH)"             7
+biotype     716    CA      "C-Terminal GLH (COOH)"             8
+biotype     717    C       "C-Terminal GLH (COOH)"           238
+biotype     718    HN      "C-Terminal GLH (COOH)"            10
+biotype     719    OXT     "C-Terminal GLH (COOH)"           239
+biotype     720    HA      "C-Terminal GLH (COOH)"            12
+biotype     721    N       "C-Terminal GLN"                    7
+biotype     722    CA      "C-Terminal GLN"                    8
+biotype     723    C       "C-Terminal GLN"                  238
+biotype     724    HN      "C-Terminal GLN"                   10
+biotype     725    OXT     "C-Terminal GLN"                  239
+biotype     726    HA      "C-Terminal GLN"                   12
+biotype     727    N       "C-Terminal MET"                    7
+biotype     728    CA      "C-Terminal MET"                    8
+biotype     729    C       "C-Terminal MET"                  238
+biotype     730    HN      "C-Terminal MET"                   10
+biotype     731    OXT     "C-Terminal MET"                  239
+biotype     732    HA      "C-Terminal MET"                   12
+biotype     733    N       "C-Terminal LYS"                    7
+biotype     734    CA      "C-Terminal LYS"                    8
+biotype     735    C       "C-Terminal LYS"                  238
+biotype     736    HN      "C-Terminal LYS"                   10
+biotype     737    OXT     "C-Terminal LYS"                  239
+biotype     738    HA      "C-Terminal LYS"                   12
+biotype     739    N       "C-Terminal LYD (NH2)"              7
+biotype     740    CA      "C-Terminal LYD (NH2)"              8
+biotype     741    C       "C-Terminal LYD (NH2)"            238
+biotype     742    HN      "C-Terminal LYD (NH2)"             10
+biotype     743    OXT     "C-Terminal LYD (NH2)"            239
+biotype     744    HA      "C-Terminal LYD (NH2)"             12
+biotype     745    N       "C-Terminal ARG"                    7
+biotype     746    CA      "C-Terminal ARG"                    8
+biotype     747    C       "C-Terminal ARG"                  238
+biotype     748    HN      "C-Terminal ARG"                   10
+biotype     749    OXT     "C-Terminal ARG"                  239
+biotype     750    HA      "C-Terminal ARG"                   12
+biotype     751    N       "C-Terminal ORN"                    7
+biotype     752    CA      "C-Terminal ORN"                    8
+biotype     753    C       "C-Terminal ORN"                  238
+biotype     754    HN      "C-Terminal ORN"                   10
+biotype     755    OXT     "C-Terminal ORN"                  239
+biotype     756    HA      "C-Terminal ORN"                   12
+biotype     757    N       "C-Terminal AIB"                   -1
+biotype     758    CA      "C-Terminal AIB"                   -1
+biotype     759    C       "C-Terminal AIB"                   -1
+biotype     760    HN      "C-Terminal AIB"                   -1
+biotype     761    OXT     "C-Terminal AIB"                   -1
+biotype     762    N       "Deprotonated N-Terminus"         236
+biotype     763    H       "Deprotonated N-Terminus"         237
+biotype     764    C       "Formyl N-Terminus"                -1
+biotype     765    H       "Formyl N-Terminus"                -1
+biotype     766    O       "Formyl N-Terminus"                -1
+biotype     767    CH3     "Acetyl N-Terminus"               224
+biotype     768    H       "Acetyl N-Terminus"               225
+biotype     769    C       "Acetyl N-Terminus"               226
+biotype     770    O       "Acetyl N-Terminus"               227
+biotype     771    C       "Protonated C-Terminus"           240
+biotype     772    O       "Protonated C-Terminus"           241
+biotype     773    OH      "Protonated C-Terminus"           242
+biotype     774    HO      "Protonated C-Terminus"           243
+biotype     775    N       "Amide C-Terminus"                228
+biotype     776    HN      "Amide C-Terminus"                229
+biotype     777    N       "N-MeAmide C-Terminus"            230
+biotype     778    HN      "N-MeAmide C-Terminus"            231
+biotype     779    CH3     "N-MeAmide C-Terminus"            232
+biotype     780    H       "N-MeAmide C-Terminus"            233
+biotype    1001    O5*     "Adenosine"                       332
+biotype    1002    C5*     "Adenosine"                       333
+biotype    1003    H5*1    "Adenosine"                       334
+biotype    1004    H5*2    "Adenosine"                       335
+biotype    1005    C4*     "Adenosine"                       336
+biotype    1006    H4*     "Adenosine"                       337
+biotype    1007    O4*     "Adenosine"                       338
+biotype    1008    C1*     "Adenosine"                       339
+biotype    1009    H1*     "Adenosine"                       340
+biotype    1010    C3*     "Adenosine"                       341
+biotype    1011    H3*     "Adenosine"                       342
+biotype    1012    C2*     "Adenosine"                       343
+biotype    1013    H2*     "Adenosine"                       344
+biotype    1014    O2*     "Adenosine"                       345
+biotype    1015    HO*     "Adenosine"                       346
+biotype    1016    O3*     "Adenosine"                       347
+biotype    1017    N9      "Adenosine"                       252
+biotype    1018    C4      "Adenosine"                       253
+biotype    1019    C5      "Adenosine"                       254
+biotype    1020    N7      "Adenosine"                       255
+biotype    1021    C8      "Adenosine"                       256
+biotype    1022    N3      "Adenosine"                       257
+biotype    1023    C2      "Adenosine"                       258
+biotype    1024    N1      "Adenosine"                       259
+biotype    1025    C6      "Adenosine"                       260
+biotype    1026    H2      "Adenosine"                       261
+biotype    1027    N6      "Adenosine"                       262
+biotype    1028    H61     "Adenosine"                       263
+biotype    1029    H62     "Adenosine"                       264
+biotype    1030    H8      "Adenosine"                       265
+biotype    1031    O5*     "Guanosine"                       332
+biotype    1032    C5*     "Guanosine"                       333
+biotype    1033    H5*1    "Guanosine"                       334
+biotype    1034    H5*2    "Guanosine"                       335
+biotype    1035    C4*     "Guanosine"                       336
+biotype    1036    H4*     "Guanosine"                       337
+biotype    1037    O4*     "Guanosine"                       338
+biotype    1038    C1*     "Guanosine"                       339
+biotype    1039    H1*     "Guanosine"                       340
+biotype    1040    C3*     "Guanosine"                       341
+biotype    1041    H3*     "Guanosine"                       342
+biotype    1042    C2*     "Guanosine"                       343
+biotype    1043    H2*     "Guanosine"                       344
+biotype    1044    O2*     "Guanosine"                       345
+biotype    1045    HO*     "Guanosine"                       346
+biotype    1046    O3*     "Guanosine"                       347
+biotype    1047    N9      "Guanosine"                       278
+biotype    1048    C4      "Guanosine"                       279
+biotype    1049    C5      "Guanosine"                       280
+biotype    1050    N7      "Guanosine"                       281
+biotype    1051    C8      "Guanosine"                       282
+biotype    1052    N3      "Guanosine"                       283
+biotype    1053    C2      "Guanosine"                       284
+biotype    1054    N1      "Guanosine"                       285
+biotype    1055    C6      "Guanosine"                       286
+biotype    1056    H1      "Guanosine"                       287
+biotype    1057    N2      "Guanosine"                       288
+biotype    1058    H21     "Guanosine"                       289
+biotype    1059    H22     "Guanosine"                       290
+biotype    1060    O6      "Guanosine"                       291
+biotype    1061    H8      "Guanosine"                       292
+biotype    1062    O5*     "Cytidine"                        316
+biotype    1063    C5*     "Cytidine"                        317
+biotype    1064    H5*1    "Cytidine"                        318
+biotype    1065    H5*2    "Cytidine"                        319
+biotype    1066    C4*     "Cytidine"                        320
+biotype    1067    H4*     "Cytidine"                        321
+biotype    1068    O4*     "Cytidine"                        322
+biotype    1069    C1*     "Cytidine"                        323
+biotype    1070    H1*     "Cytidine"                        324
+biotype    1071    C3*     "Cytidine"                        325
+biotype    1072    H3*     "Cytidine"                        326
+biotype    1073    C2*     "Cytidine"                        327
+biotype    1074    H2*     "Cytidine"                        328
+biotype    1075    O2*     "Cytidine"                        329
+biotype    1076    HO*     "Cytidine"                        330
+biotype    1077    O3*     "Cytidine"                        331
+biotype    1078    N1      "Cytidine"                        266
+biotype    1079    C2      "Cytidine"                        267
+biotype    1080    N3      "Cytidine"                        268
+biotype    1081    C4      "Cytidine"                        269
+biotype    1082    C5      "Cytidine"                        270
+biotype    1083    C6      "Cytidine"                        271
+biotype    1084    O2      "Cytidine"                        272
+biotype    1085    N4      "Cytidine"                        273
+biotype    1086    H41     "Cytidine"                        274
+biotype    1087    H42     "Cytidine"                        275
+biotype    1088    H5      "Cytidine"                        276
+biotype    1089    H6      "Cytidine"                        277
+biotype    1090    O5*     "Uridine"                         316
+biotype    1091    C5*     "Uridine"                         317
+biotype    1092    H5*1    "Uridine"                         318
+biotype    1093    H5*2    "Uridine"                         319
+biotype    1094    C4*     "Uridine"                         320
+biotype    1095    H4*     "Uridine"                         321
+biotype    1096    O4*     "Uridine"                         322
+biotype    1097    C1*     "Uridine"                         323
+biotype    1098    H1*     "Uridine"                         324
+biotype    1099    C3*     "Uridine"                         325
+biotype    1100    H3*     "Uridine"                         326
+biotype    1101    C2*     "Uridine"                         327
+biotype    1102    H2*     "Uridine"                         328
+biotype    1103    O2*     "Uridine"                         329
+biotype    1104    HO*     "Uridine"                         330
+biotype    1105    O3*     "Uridine"                         331
+biotype    1106    N1      "Uridine"                         305
+biotype    1107    C2      "Uridine"                         306
+biotype    1108    N3      "Uridine"                         307
+biotype    1109    C4      "Uridine"                         308
+biotype    1110    C5      "Uridine"                         309
+biotype    1111    C6      "Uridine"                         310
+biotype    1112    O2      "Uridine"                         311
+biotype    1113    H3      "Uridine"                         312
+biotype    1114    O4      "Uridine"                         313
+biotype    1115    H5      "Uridine"                         314
+biotype    1116    H6      "Uridine"                         315
+biotype    1117    O5*     "Deoxyadenosine"                  363
+biotype    1118    C5*     "Deoxyadenosine"                  364
+biotype    1119    H5*1    "Deoxyadenosine"                  365
+biotype    1120    H5*2    "Deoxyadenosine"                  366
+biotype    1121    C4*     "Deoxyadenosine"                  367
+biotype    1122    H4*     "Deoxyadenosine"                  368
+biotype    1123    O4*     "Deoxyadenosine"                  369
+biotype    1124    C1*     "Deoxyadenosine"                  370
+biotype    1125    H1*     "Deoxyadenosine"                  371
+biotype    1126    C3*     "Deoxyadenosine"                  372
+biotype    1127    H3*     "Deoxyadenosine"                  373
+biotype    1128    C2*     "Deoxyadenosine"                  374
+biotype    1129    H2*1    "Deoxyadenosine"                  375
+biotype    1130    H2*2    "Deoxyadenosine"                  376
+biotype    1131    O3*     "Deoxyadenosine"                  377
+biotype    1132    N9      "Deoxyadenosine"                  252
+biotype    1133    C4      "Deoxyadenosine"                  253
+biotype    1134    C5      "Deoxyadenosine"                  254
+biotype    1135    N7      "Deoxyadenosine"                  255
+biotype    1136    C8      "Deoxyadenosine"                  256
+biotype    1137    N3      "Deoxyadenosine"                  257
+biotype    1138    C2      "Deoxyadenosine"                  258
+biotype    1139    N1      "Deoxyadenosine"                  259
+biotype    1140    C6      "Deoxyadenosine"                  260
+biotype    1141    H2      "Deoxyadenosine"                  261
+biotype    1142    N6      "Deoxyadenosine"                  262
+biotype    1143    H61     "Deoxyadenosine"                  263
+biotype    1144    H62     "Deoxyadenosine"                  264
+biotype    1145    H8      "Deoxyadenosine"                  265
+biotype    1146    O5*     "Deoxyguanosine"                  363
+biotype    1147    C5*     "Deoxyguanosine"                  364
+biotype    1148    H5*1    "Deoxyguanosine"                  365
+biotype    1149    H5*2    "Deoxyguanosine"                  366
+biotype    1150    C4*     "Deoxyguanosine"                  367
+biotype    1151    H4*     "Deoxyguanosine"                  368
+biotype    1152    O4*     "Deoxyguanosine"                  369
+biotype    1153    C1*     "Deoxyguanosine"                  370
+biotype    1154    H1*     "Deoxyguanosine"                  371
+biotype    1155    C3*     "Deoxyguanosine"                  372
+biotype    1156    H3*     "Deoxyguanosine"                  373
+biotype    1157    C2*     "Deoxyguanosine"                  374
+biotype    1158    H2*1    "Deoxyguanosine"                  375
+biotype    1159    H2*2    "Deoxyguanosine"                  376
+biotype    1160    O3*     "Deoxyguanosine"                  377
+biotype    1161    N9      "Deoxyguanosine"                  278
+biotype    1162    C4      "Deoxyguanosine"                  279
+biotype    1163    C5      "Deoxyguanosine"                  280
+biotype    1164    N7      "Deoxyguanosine"                  281
+biotype    1165    C8      "Deoxyguanosine"                  282
+biotype    1166    N3      "Deoxyguanosine"                  283
+biotype    1167    C2      "Deoxyguanosine"                  284
+biotype    1168    N1      "Deoxyguanosine"                  285
+biotype    1169    C6      "Deoxyguanosine"                  286
+biotype    1170    H1      "Deoxyguanosine"                  287
+biotype    1171    N2      "Deoxyguanosine"                  288
+biotype    1172    H21     "Deoxyguanosine"                  289
+biotype    1173    H22     "Deoxyguanosine"                  290
+biotype    1174    O6      "Deoxyguanosine"                  291
+biotype    1175    H8      "Deoxyguanosine"                  292
+biotype    1176    O5*     "Deoxycytidine"                   348
+biotype    1177    C5*     "Deoxycytidine"                   349
+biotype    1178    H5*1    "Deoxycytidine"                   350
+biotype    1179    H5*2    "Deoxycytidine"                   351
+biotype    1180    C4*     "Deoxycytidine"                   352
+biotype    1181    H4*     "Deoxycytidine"                   353
+biotype    1182    O4*     "Deoxycytidine"                   354
+biotype    1183    C1*     "Deoxycytidine"                   355
+biotype    1184    H1*     "Deoxycytidine"                   356
+biotype    1185    C3*     "Deoxycytidine"                   357
+biotype    1186    H3*     "Deoxycytidine"                   358
+biotype    1187    C2*     "Deoxycytidine"                   359
+biotype    1188    H2*1    "Deoxycytidine"                   360
+biotype    1189    H2*2    "Deoxycytidine"                   361
+biotype    1190    O3*     "Deoxycytidine"                   362
+biotype    1191    N1      "Deoxycytidine"                   266
+biotype    1192    C2      "Deoxycytidine"                   267
+biotype    1193    N3      "Deoxycytidine"                   268
+biotype    1194    C4      "Deoxycytidine"                   269
+biotype    1195    C5      "Deoxycytidine"                   270
+biotype    1196    C6      "Deoxycytidine"                   271
+biotype    1197    O2      "Deoxycytidine"                   272
+biotype    1198    N4      "Deoxycytidine"                   273
+biotype    1199    H41     "Deoxycytidine"                   274
+biotype    1200    H42     "Deoxycytidine"                   275
+biotype    1201    H5      "Deoxycytidine"                   276
+biotype    1202    H6      "Deoxycytidine"                   277
+biotype    1203    O5*     "Deoxythymidine"                  348
+biotype    1204    C5*     "Deoxythymidine"                  349
+biotype    1205    H5*1    "Deoxythymidine"                  350
+biotype    1206    H5*2    "Deoxythymidine"                  351
+biotype    1207    C4*     "Deoxythymidine"                  352
+biotype    1208    H4*     "Deoxythymidine"                  353
+biotype    1209    O4*     "Deoxythymidine"                  354
+biotype    1210    C1*     "Deoxythymidine"                  355
+biotype    1211    H1*     "Deoxythymidine"                  356
+biotype    1212    C3*     "Deoxythymidine"                  357
+biotype    1213    H3*     "Deoxythymidine"                  358
+biotype    1214    C2*     "Deoxythymidine"                  359
+biotype    1215    H2*1    "Deoxythymidine"                  360
+biotype    1216    H2*2    "Deoxythymidine"                  361
+biotype    1217    O3*     "Deoxythymidine"                  362
+biotype    1218    N1      "Deoxythymidine"                  293
+biotype    1219    C2      "Deoxythymidine"                  294
+biotype    1220    N3      "Deoxythymidine"                  295
+biotype    1221    C4      "Deoxythymidine"                  296
+biotype    1222    C5      "Deoxythymidine"                  297
+biotype    1223    C6      "Deoxythymidine"                  298
+biotype    1224    O2      "Deoxythymidine"                  299
+biotype    1225    H3      "Deoxythymidine"                  300
+biotype    1226    O4      "Deoxythymidine"                  301
+biotype    1227    C7      "Deoxythymidine"                  302
+biotype    1228    H7      "Deoxythymidine"                  303
+biotype    1229    H6      "Deoxythymidine"                  304
+biotype    1230    P       "Phosphodiester RNA"              378
+biotype    1231    OP      "Phosphodiester RNA"              379
+biotype    1232    O5*     "5'-Hydroxyl RNA"                 380
+biotype    1233    H5T     "5'-Hydroxyl RNA"                 381
+biotype    1234    O5*     "5'-Monophosphate OS RNA"         382
+biotype    1235    P       "5'-Monophosphate P RNA"          383
+biotype    1236    OP      "5'-Monophosphate OP RNA"         384
+biotype    1237    O3*     "3'-Hydroxyl RNA"                 385
+biotype    1238    H3T     "3'-Hydroxyl RNA"                 386
+biotype    1239    O3*     "3'-Monophosphate OS RNA"         387
+biotype    1240    P       "3'-Monophosphate P RNA"          388
+biotype    1241    OP      "3'-Monophosphate OP RNA"         389
+biotype    1242    P       "Phosphodiester DNA"              390
+biotype    1243    OP      "Phosphodiester DNA"              391
+biotype    1244    O5*     "5'-Hydroxyl DNA"                 392
+biotype    1245    H5T     "5'-Hydroxyl DNA"                 393
+biotype    1246    O5*     "5'-Monophosphate OS DNA"         394
+biotype    1247    P       "5'-Monophosphate P DNA"          395
+biotype    1248    OP      "5'-Monophosphate OP DNA"         396
+biotype    1249    O3*     "3'-Hydroxyl DNA"                 397
+biotype    1250    H3T     "3'-Hydroxyl DNA"                 398
+biotype    1251    O3*     "3'-Monophosphate OS DNA"         399
+biotype    1252    P       "3'-Monophosphate P DNA"          400
+biotype    1253    OP      "3'-Monophosphate OP DNA"         401
+biotype    2001    O       "Water"                           402
+biotype    2002    H       "Water"                           403
+biotype    2003    LI      "Lithium Ion"                     404
+biotype    2004    NA      "Sodium Ion"                      405
+biotype    2005    K       "Potassium Ion"                   406
+biotype    2006    RB      "Rubidium Ion"                    407
+biotype    2007    CS      "Cesium Ion"                      408
+biotype    2008    MG      "Magnesium Ion"                   410
+biotype    2009    CA      "Calcium Ion"                     411
+biotype    2012    F       "Fluoride Ion"                    413
+biotype    2013    CL      "Chloride Ion"                    414
+biotype    2014    BR      "Bromide Ion"                     415
+biotype    2015    I       "Iodide Ion"                      416
diff --git a/examples/amoeba/amoeba_water.key b/examples/amoeba/amoeba_water.key
new file mode 100644
index 0000000000..9cfe063db1
--- /dev/null
+++ b/examples/amoeba/amoeba_water.key
@@ -0,0 +1,10 @@
+!! DATE: 2022-07-05  UNITS: real
+parameters      ./amoeba.prm
+
+digits 8
+
+cutoff 10
+taper 8
+
+polar-eps 1e-5
+usolve-diag 1.0
diff --git a/examples/amoeba/amoeba_water.prm b/examples/amoeba/amoeba_water.prm
new file mode 100644
index 0000000000..5cb5a757d8
--- /dev/null
+++ b/examples/amoeba/amoeba_water.prm
@@ -0,0 +1,160 @@
+!! DATE: 2022-07-05  UNITS: real
+
+      ##############################
+      ##                          ##
+      ##  Force Field Definition  ##
+      ##                          ##
+      ##############################
+
+
+forcefield              AMOEBA-WATER-2003
+
+bond-cubic              -2.55
+bond-quartic            3.793125
+angle-cubic             -0.014
+angle-quartic           0.000056
+angle-pentic            -0.0000007
+angle-sextic            0.000000022
+opbendtype              ALLINGER
+opbend-cubic            -0.014
+opbend-quartic          0.000056
+opbend-pentic           -0.0000007
+opbend-sextic           0.000000022
+torsionunit             0.5
+vdwtype                 BUFFERED-14-7
+radiusrule              CUBIC-MEAN
+radiustype              R-MIN
+radiussize              DIAMETER
+epsilonrule             HHG
+dielectric              1.0
+polarization            MUTUAL
+vdw-12-scale            0.0
+vdw-13-scale            0.0
+vdw-14-scale            1.0
+vdw-15-scale            1.0
+mpole-12-scale          0.0
+mpole-13-scale          0.0
+mpole-14-scale          0.4
+#mpole-15-scale          0.8
+polar-12-scale          0.0
+polar-13-scale          0.0
+polar-14-scale          1.0
+polar-15-scale          1.0
+polar-12-intra          0.0
+polar-13-intra          0.0
+polar-14-intra          0.5
+polar-15-intra          1.0
+direct-11-scale         0.0
+direct-12-scale         1.0
+direct-13-scale         1.0
+direct-14-scale         1.0
+mutual-11-scale         1.0
+mutual-12-scale         1.0
+mutual-13-scale         1.0
+mutual-14-scale         1.0
+
+
+      #############################
+      ##                         ##
+      ##  Literature References  ##
+      ##                         ##
+      #############################
+
+
+P. Ren and J. W. Ponder, "A Polarizable Atomic Multipole Water Model
+for Molecular Mechanics Simulation", J. Phys. Chem. B, 107, 5933-5947
+(2003)
+
+Y. Kong, "Multipole Electrostatic Methods for Protein Modeling with
+Reaction Field Treatment", Ph.D. thesis, DBBS Program in Molecular
+Biophysics, Washington University, St. Louis, August, 1997  [available
+online from http://dasher.wustl.edu/ponder/]
+
+alternative valence parameters to match symmetric and antisymmetric
+stretch frequencies by David Semrouni, Ecole Polytechnique, Paris
+
+
+      #############################
+      ##                         ##
+      ##  Atom Type Definitions  ##
+      ##                         ##
+      #############################
+
+
+atom          1    1    O     "AMOEBA Water O"               8    15.995    2
+atom          2    2    H     "AMOEBA Water H"               1     1.008    1
+
+
+      ################################
+      ##                            ##
+      ##  Van der Waals Parameters  ##
+      ##                            ##
+      ################################
+
+
+vdw           1               3.4050     0.1100
+vdw           2               2.6550     0.0135      0.910
+
+
+      ##################################
+      ##                              ##
+      ##  Bond Stretching Parameters  ##
+      ##                              ##
+      ##################################
+
+
+#bond         1    2          529.60     0.9572   !! original AMOEBA water
+bond          1    2          556.85     0.9572
+
+
+      ################################
+      ##                            ##
+      ##  Angle Bending Parameters  ##
+      ##                            ##
+      ################################
+
+
+#angle        2    1    2      34.05     108.50   !! original AMOEBA water
+angle         2    1    2      48.70     108.50
+
+
+      ###############################
+      ##                           ##
+      ##  Urey-Bradley Parameters  ##
+      ##                           ##
+      ###############################
+
+
+#ureybrad     2    1    2      38.25     1.5537   !! original AMOEBA water
+ureybrad      2    1    2      -7.60     1.5537
+
+
+      ###################################
+      ##                               ##
+      ##  Atomic Multipole Parameters  ##
+      ##                               ##
+      ###################################
+
+
+multipole     1   -2   -2              -0.51966
+                                        0.00000    0.00000    0.14279
+                                        0.37928
+                                        0.00000   -0.41809
+                                        0.00000    0.00000    0.03881
+
+multipole     2    1    2               0.25983
+                                       -0.03859    0.00000   -0.05818
+                                       -0.03673
+                                        0.00000   -0.10739
+                                       -0.00203    0.00000    0.14412
+
+
+      ########################################
+      ##                                    ##
+      ##  Dipole Polarizability Parameters  ##
+      ##                                    ##
+      ########################################
+
+
+polarize      1           0.837      0.390       2
+polarize      2           0.496      0.390       1
diff --git a/examples/amoeba/amoeba_water_box.key b/examples/amoeba/amoeba_water_box.key
new file mode 100644
index 0000000000..94c9808875
--- /dev/null
+++ b/examples/amoeba/amoeba_water_box.key
@@ -0,0 +1,19 @@
+!! DATE: 2022-07-05  UNITS: real
+parameters      ./amoeba.prm
+
+digits 10
+openmp-threads 1
+
+ewald
+ewald-alpha 0.4
+pewald-alpha 0.5
+pme-grid 24 24 24 
+
+neighbor-list
+a-axis 18.643
+
+cutoff 7
+taper 6
+
+polar-eps 1e-5
+usolve-diag 1.0
diff --git a/examples/amoeba/bitorsion.ubiquitin.data b/examples/amoeba/bitorsion.ubiquitin.data
new file mode 100644
index 0000000000..5a59e1a16e
--- /dev/null
+++ b/examples/amoeba/bitorsion.ubiquitin.data
@@ -0,0 +1,1884 @@
+Tinker BiTorsion parameter file for fix bitorsion
+
+3 bitorsion types
+
+1 25 25
+  -180.0 -180.0 0.98936
+  -165.0 -180.0 0.76408
+  -150.0 -180.0 0.21674
+  -135.0 -180.0 -0.182
+  -120.0 -180.0 -0.37729
+  -105.0 -180.0 -0.47834
+  -90.0 -180.0 -0.59267
+  -75.0 -180.0 -0.93985
+  -60.0 -180.0 -1.55558
+  -45.0 -180.0 -2.01849
+  -30.0 -180.0 -1.94076
+  -15.0 -180.0 -1.464
+  0.0 -180.0 0.18253
+  15.0 -180.0 -0.80364
+  30.0 -180.0 -1.32974
+  45.0 -180.0 -1.31658
+  60.0 -180.0 -0.5014
+  75.0 -180.0 0.20431
+  90.0 -180.0 0.39356
+  105.0 -180.0 0.20356
+  120.0 -180.0 -0.16993
+  135.0 -180.0 -0.22733
+  150.0 -180.0 0.13703
+  165.0 -180.0 0.66356
+  180.0 -180.0 0.98936
+  -180.0 -165.0 0.96101
+  -165.0 -165.0 0.37535
+  -150.0 -165.0 -0.35733
+  -135.0 -165.0 -0.69994
+  -120.0 -165.0 -0.67298
+  -105.0 -165.0 -0.58294
+  -90.0 -165.0 -0.66465
+  -75.0 -165.0 -1.02945
+  -60.0 -165.0 -1.72427
+  -45.0 -165.0 -2.19357
+  -30.0 -165.0 -2.26378
+  -15.0 -165.0 -1.7385
+  0.0 -165.0 -0.80969
+  15.0 -165.0 -1.16164
+  30.0 -165.0 -1.62772
+  45.0 -165.0 -1.51932
+  60.0 -165.0 -0.62569
+  75.0 -165.0 0.1313
+  90.0 -165.0 0.41019
+  105.0 -165.0 0.32974
+  120.0 -165.0 0.19191
+  135.0 -165.0 0.3232
+  150.0 -165.0 0.68257
+  165.0 -165.0 1.03015
+  180.0 -165.0 0.96101
+  -180.0 -150.0 0.72651
+  -165.0 -150.0 -0.04361
+  -150.0 -150.0 -0.78147
+  -135.0 -150.0 -0.90703
+  -120.0 -150.0 -0.65095
+  -105.0 -150.0 -0.48165
+  -90.0 -150.0 -0.59657
+  -75.0 -150.0 -1.14449
+  -60.0 -150.0 -1.75396
+  -45.0 -150.0 -2.279
+  -30.0 -150.0 -2.14873
+  -15.0 -150.0 -0.26757
+  0.0 -150.0 -0.77578
+  15.0 -150.0 -1.30595
+  30.0 -150.0 -1.79607
+  45.0 -150.0 -1.55982
+  60.0 -150.0 -0.57905
+  75.0 -150.0 0.30576
+  90.0 -150.0 0.70711
+  105.0 -150.0 0.68903
+  120.0 -150.0 0.53594
+  135.0 -150.0 0.60304
+  150.0 -150.0 0.88805
+  165.0 -150.0 0.9972
+  180.0 -150.0 0.72651
+  -180.0 -135.0 0.155
+  -165.0 -135.0 -0.20013
+  -150.0 -135.0 -0.7966
+  -135.0 -135.0 -0.74958
+  -120.0 -135.0 -0.43624
+  -105.0 -135.0 -0.36715
+  -90.0 -135.0 -0.58938
+  -75.0 -135.0 -0.99698
+  -60.0 -135.0 -1.59208
+  -45.0 -135.0 -1.67026
+  -30.0 -135.0 0.50672
+  -15.0 -135.0 -0.03293
+  0.0 -135.0 -0.84501
+  15.0 -135.0 -1.52731
+  30.0 -135.0 -1.89898
+  45.0 -135.0 -1.54469
+  60.0 -135.0 -0.53752
+  75.0 -135.0 0.40003
+  90.0 -135.0 0.88952
+  105.0 -135.0 0.8215
+  120.0 -135.0 0.58663
+  135.0 -135.0 0.56781
+  150.0 -135.0 0.74002
+  165.0 -135.0 0.84486
+  180.0 -135.0 0.155
+  -180.0 -120.0 0.34021
+  -165.0 -120.0 -0.20306
+  -150.0 -120.0 -0.62787
+  -135.0 -120.0 -0.55418
+  -120.0 -120.0 -0.38986
+  -105.0 -120.0 -0.44533
+  -90.0 -120.0 -0.60179
+  -75.0 -120.0 -0.93351
+  -60.0 -120.0 -1.09198
+  -45.0 -120.0 -0.18408
+  -30.0 -120.0 1.24545
+  -15.0 -120.0 -0.24279
+  0.0 -120.0 -1.24581
+  15.0 -120.0 -1.76363
+  30.0 -120.0 -1.8081
+  45.0 -120.0 -1.40319
+  60.0 -120.0 -0.63233
+  75.0 -120.0 0.15411
+  90.0 -120.0 0.5864
+  105.0 -120.0 0.51937
+  120.0 -120.0 0.25822
+  135.0 -120.0 0.13668
+  150.0 -120.0 0.23659
+  165.0 -120.0 0.46899
+  180.0 -120.0 0.34021
+  -180.0 -105.0 -0.15437
+  -165.0 -105.0 -0.1406
+  -150.0 -105.0 -0.54321
+  -135.0 -105.0 -0.58112
+  -120.0 -105.0 -0.64967
+  -105.0 -105.0 -0.71916
+  -90.0 -105.0 -0.78801
+  -75.0 -105.0 -0.76163
+  -60.0 -105.0 -0.33401
+  -45.0 -105.0 0.9172
+  -30.0 -105.0 0.65423
+  -15.0 -105.0 -0.84456
+  0.0 -105.0 -1.63476
+  15.0 -105.0 -1.65992
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diff --git a/examples/amoeba/data.ubiquitin b/examples/amoeba/data.ubiquitin
new file mode 100644
index 0000000000..aada520e6d
--- /dev/null
+++ b/examples/amoeba/data.ubiquitin
@@ -0,0 +1,36282 @@
+LAMMPS data file created from Tinker ubiquitin.xyz and amoeba_ubiquitin.prm files
+
+9737 atoms
+6908 bonds
+5094 angles
+3297 dihedrals
+651 impropers
+6 atom types
+48 bond types
+111 angle types
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+33 improper types
+0 54.99 xlo xhi
+0 41.91 ylo yhi
+0 41.91 zlo zhi
+6 pitorsion types
+71 bitorsions
+106 pitorsions
+
+Masses
+
+1 14.003
+2 12.0
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+6 15.999
+
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+Bond Coeffs
+
+1 1.448 381.3 -972.315 1446.3185625
+2 1.015 461.9 -1177.845 1752.0444375
+3 1.509 345.0 -879.75 1308.628125
+4 1.112 341.0 -869.55 1293.455625
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+6 1.2255 662.0 -1688.1 2511.04875
+7 1.345 482.0 -1229.1 1828.28625
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+9 1.112 341.0 -869.55 1293.455625
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+11 1.437 375.0 -956.25 1422.421875
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+13 1.509 345.0 -879.75 1308.628125
+14 1.525 323.0 -823.65 1225.179375
+15 1.499 453.2 -1155.66 1719.04425
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+17 1.1 370.5 -944.775 1405.3528125
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+47 1.509 345.0 -879.75 1308.628125
+48 0.9572 556.85 -1419.9675 2112.20165625
+
+Angle Coeffs
+
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+66 1 0 122.0 50.0 -40.1070456592 9.19185778003 -6.5831832085 11.8544992848
+67 1 0 112.5 54.7 -43.8771079511 10.0558924114 -7.2020024301 12.9688222176
+68 0 0 109.6 61.0 -48.9305957042 11.2140664916 -8.03148351438 14.4624891275
+69 0 0 111.0 55.0 -44.1177502251 10.111043558 -7.24150152936 13.0399492133
+70 0 0 104.0 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
+71 0 0 110.6 58.0 -46.5241729646 10.6625550248 -7.63649252187 13.7512191704
+72 0 0 112.8 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
+73 0 0 104.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
+74 0 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
+75 0 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
+76 0 0 107.8 40.0 -32.0856365273 7.35348622403 -5.2665465668 9.48359942788
+77 0 0 104.0 48.2 -38.6631920154 8.86095089995 -6.346188613 11.4277373106
+78 0 0 104.0 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
+79 0 0 111.0 55.0 -44.1177502251 10.111043558 -7.24150152936 13.0399492133
+80 0 0 110.7 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
+81 0 0 107.8 40.0 -32.0856365273 7.35348622403 -5.2665465668 9.48359942788
+82 0 0 107.5 59.7 -47.887812517 10.9750781894 -7.86032075095 14.1542721461
+83 0 0 108.9 59.0 -47.3263138778 10.8463921804 -7.76815618604 13.9883091561
+84 0 0 106.8 54.0 -43.3156093119 9.92720640244 -7.10983786519 12.8028592276
+85 0 0 110.6 47.6 -38.1819074675 8.75064860659 -6.2671904145 11.2854833192
+86 0 0 110.6 47.6 -38.1819074675 8.75064860659 -6.2671904145 11.2854833192
+87 0 0 109.5 56.1 -45.0001052296 10.3132644292 -7.38633155994 13.3007481976
+88 0 0 111.0 54.6 -43.7968938598 10.0375086958 -7.18883606369 12.9451132191
+89 1 0 120.4 52.5 -42.1123979421 9.65145066903 -6.91234236893 12.4472242491
+90 1 0 122.4 13.7 -10.9893305106 2.51856903173 -1.80379219913 3.24813280405
+91 1 0 120.5 41.7 -33.4492760797 7.66600938855 -5.49037479589 9.88665240356
+92 1 0 120.0 28.8 -23.1016582997 5.2945100813 -3.7919135281 6.82819158807
+93 1 0 120.0 29.5 -23.6631569389 5.42319609022 -3.88407809302 6.99415457806
+94 1 0 120.0 43.2 -34.6524874495 7.94176512195 -5.68787029215 10.2422873821
+95 0 0 109.0 25.9 -20.7754496514 4.76138233006 -3.41008890201 6.14063062955
+96 0 0 112.7 38.8 -31.1230674315 7.13288163731 -5.1085501698 9.19909144504
+97 0 0 109.5 39.6 -31.7647801621 7.27995136179 -5.21388110114 9.3887634336
+98 1 0 122.0 36.0 -28.8770728746 6.61813760162 -4.73989191012 8.53523948509
+99 1 0 131.0 36.0 -28.8770728746 6.61813760162 -4.73989191012 8.53523948509
+100 1 0 104.7 47.5 -38.1016933762 8.73226489103 -6.25402404808 11.2617743206
+101 1 0 110.8 86.3 -69.2247608077 15.8651465283 -11.3625742179 20.4608657656
+102 1 0 125.5 35.3 -28.3155742354 6.4894515927 -4.6477273452 8.3692764951
+103 1 0 125.5 35.3 -28.3155742354 6.4894515927 -4.6477273452 8.3692764951
+104 1 0 128.0 35.3 -28.3155742354 6.4894515927 -4.6477273452 8.3692764951
+105 1 0 122.5 38.1 -30.5615687923 7.00419562839 -5.01638560488 9.03312845505
+106 1 0 110.3 28.8 -23.1016582997 5.2945100813 -3.7919135281 6.82819158807
+107 1 0 122.5 38.1 -30.5615687923 7.00419562839 -5.01638560488 9.03312845505
+108 0 0 109.6 61.0 -48.9305957042 11.2140664916 -8.03148351438 14.4624891275
+109 0 0 109.5 39.0 -31.2834956141 7.16964906843 -5.13488290263 9.24650944218
+110 1 0 122.4 80.0 -64.1712730547 14.7069724481 -10.5330931336 18.9671988558
+111 0 1 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+
+Dihedral Coeffs
+
+1 3 0.6195 1 0.0 -0.2025 2 180.0 0.0175 3 0.0
+2 3 0.0 1 0.0 -0.0405 2 180.0 0.185 3 0.0
+3 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+4 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+5 3 -0.1985 1 0.0 1.098 2 180.0 -0.1855 3 0.0
+6 3 0.061 1 0.0 0.0455 2 180.0 0.012 3 0.0
+7 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+8 3 1.2615 1 0.0 0.4655 2 180.0 -0.205 3 0.0
+9 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+10 3 0.0 1 0.0 0.0 2 180.0 0.1175 3 0.0
+11 3 0.0 1 0.0 0.0 2 180.0 -0.005 3 0.0
+12 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+13 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+14 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+15 3 0.2235 1 0.0 0.8535 2 180.0 -0.671 3 0.0
+16 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+17 3 0.0 1 0.0 0.5 2 180.0 0.4 3 0.0
+18 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
+19 3 0.0 1 0.0 0.5 2 180.0 -0.275 3 0.0
+20 3 0.125 1 0.0 0.08 2 180.0 -0.9025 3 0.0
+21 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+22 3 0.0 1 0.0 0.0 2 180.0 0.2375 3 0.0
+23 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+24 3 -0.5305 1 0.0 0.066 2 180.0 0.165 3 0.0
+25 3 0.0 1 0.0 0.0 2 180.0 0.33 3 0.0
+26 3 0.397 1 0.0 -0.3195 2 180.0 0.36 3 0.0
+27 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+28 3 0.9995 1 0.0 0.0105 2 180.0 0.0 3 0.0
+29 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+30 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+31 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+32 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+33 3 -0.844 1 0.0 2.1245 2 180.0 0.0 3 0.0
+34 3 0.185 1 0.0 0.297 2 180.0 -0.113 3 0.0
+35 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+36 3 -0.1285 1 0.0 -0.11 2 180.0 0.0 3 0.0
+37 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+38 3 0.227 1 0.0 0.04 2 180.0 -0.155 3 0.0
+39 3 -0.2375 1 0.0 0.3875 2 180.0 0.021 3 0.0
+40 3 -0.077 1 0.0 0.022 2 180.0 -0.043 3 0.0
+41 3 0.0 1 0.0 0.0 2 180.0 0.115 3 0.0
+42 3 0.0 1 0.0 0.5 2 180.0 0.4 3 0.0
+43 3 0.9995 1 0.0 0.0105 2 180.0 0.0 3 0.0
+44 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+45 3 0.387 1 0.0 -0.843 2 180.0 0.0 3 0.0
+46 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+47 3 0.6715 1 0.0 0.0675 2 180.0 0.0 3 0.0
+48 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+49 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+50 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+51 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+52 3 0.2235 1 0.0 0.8535 2 180.0 -0.671 3 0.0
+53 3 0.428 1 0.0 0.4205 2 180.0 -0.187 3 0.0
+54 3 0.0 1 0.0 0.0 2 180.0 0.0455 3 0.0
+55 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+56 3 -0.3155 1 0.0 0.5335 2 180.0 -0.3515 3 0.0
+57 3 -1.142 1 0.0 0.67 2 180.0 0.0 3 0.0
+58 3 -1.6145 1 0.0 0.294 2 180.0 0.0 3 0.0
+59 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+60 3 -0.2475 1 0.0 0.36 2 180.0 -0.242 3 0.0
+61 3 0.0 1 0.0 0.0 2 180.0 -0.045 3 0.0
+62 3 -0.305 1 0.0 2.106 2 180.0 0.0 3 0.0
+63 3 0.0 1 0.0 2.052 2 180.0 0.0 3 0.0
+64 3 -0.335 1 0.0 2.002 2 180.0 0.0 3 0.0
+65 3 0.275 1 0.0 2.267 2 180.0 -0.275 3 0.0
+66 3 0.0 1 0.0 2.036 2 180.0 0.0 3 0.0
+67 3 0.076 1 0.0 -0.1155 2 180.0 0.189 3 0.0
+68 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+69 3 0.076 1 0.0 -0.1155 2 180.0 0.189 3 0.0
+70 3 0.0 1 0.0 0.032 2 180.0 0.3025 3 0.0
+71 3 0.0 1 0.0 0.0 2 180.0 0.187 3 0.0
+72 3 0.0 1 0.0 0.0 2 180.0 -0.055 3 0.0
+73 3 0.0 1 0.0 -0.0405 2 180.0 0.185 3 0.0
+74 3 -0.547 1 0.0 0.3105 2 180.0 0.009 3 0.0
+75 3 -0.269 1 0.0 0.3515 2 180.0 -0.083 3 0.0
+76 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+77 3 -0.686 1 0.0 0.116 2 180.0 0.2 3 0.0
+78 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+79 3 -0.686 1 0.0 0.116 2 180.0 0.2 3 0.0
+80 3 0.0 1 0.0 0.0 2 180.0 0.133 3 0.0
+81 3 -0.4495 1 0.0 0.539 2 180.0 -0.1705 3 0.0
+82 3 0.574 1 0.0 -0.1445 2 180.0 -0.2785 3 0.0
+83 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+84 3 -0.3155 1 0.0 0.5335 2 180.0 -0.3515 3 0.0
+85 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+86 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
+87 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+88 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+89 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+90 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+91 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+92 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+93 3 0.0 1 0.0 0.0 2 180.0 0.1175 3 0.0
+94 3 0.0 1 0.0 0.0 2 180.0 -0.005 3 0.0
+95 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+96 3 0.0 1 0.0 0.5 2 180.0 0.4 3 0.0
+97 3 -2.1285 1 0.0 -0.11 2 180.0 0.0 3 0.0
+98 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+99 3 0.0 1 0.0 0.05 2 180.0 0.0 3 0.0
+100 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+101 3 -0.902 1 0.0 1.806 2 180.0 -0.098 3 0.0
+102 3 0.0 1 0.0 0.0 2 180.0 -0.005 3 0.0
+103 3 0.1775 1 0.0 0.739 2 180.0 -0.448 3 0.0
+104 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+105 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+106 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
+107 3 0.5 1 0.0 1.125 2 180.0 -1.125 3 0.0
+108 3 -0.12 1 0.0 -1.543 2 180.0 -0.9145 3 0.0
+109 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+110 3 1.5445 1 0.0 2.688 2 180.0 -0.9145 3 0.0
+111 3 1.108 1 0.0 0.1075 2 180.0 0.405 3 0.0
+112 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+113 3 1.108 1 0.0 0.1075 2 180.0 0.405 3 0.0
+114 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+115 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+116 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+117 3 1.108 1 0.0 0.1075 2 180.0 0.405 3 0.0
+118 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+119 3 -1.059 1 0.0 0.5865 2 180.0 0.0 3 0.0
+120 3 -0.1005 1 0.0 0.3435 2 180.0 0.0 3 0.0
+121 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+122 3 -0.464 1 0.0 0.5135 2 180.0 0.0 3 0.0
+123 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+124 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+125 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+126 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+127 3 1.1125 1 0.0 -0.626 2 180.0 -0.5335 3 0.0
+128 3 0.076 1 0.0 -0.1155 2 180.0 0.189 3 0.0
+129 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+130 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+131 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+132 3 -0.1005 1 0.0 0.3435 2 180.0 0.0 3 0.0
+133 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+134 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+135 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+136 3 0.096 1 0.0 -0.0575 2 180.0 -0.1545 3 0.0
+137 3 -0.832 1 0.0 -0.2655 2 180.0 0.0 3 0.0
+138 3 0.0 1 0.0 0.0 2 180.0 0.1705 3 0.0
+139 3 0.635 1 0.0 -0.5115 2 180.0 -0.3635 3 0.0
+140 3 0.0 1 0.0 0.0 2 180.0 0.137 3 0.0
+141 3 0.0825 1 0.0 0.7 2 180.0 0.0 3 0.0
+142 3 -0.589 1 0.0 0.5275 2 180.0 0.0 3 0.0
+143 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+144 3 0.0 1 0.0 0.5195 2 180.0 0.0 3 0.0
+145 3 -0.254 1 0.0 -0.1065 2 180.0 -0.1685 3 0.0
+146 3 -1.5315 1 0.0 -0.476 2 180.0 0.199 3 0.0
+147 3 0.0 1 0.0 0.0 2 180.0 0.09 3 0.0
+148 3 0.5455 1 0.0 0.224 2 180.0 0.298 3 0.0
+149 3 0.1405 1 0.0 0.332 2 180.0 -0.4235 3 0.0
+150 3 0.1775 1 0.0 0.739 2 180.0 -0.448 3 0.0
+151 3 -1.059 1 0.0 0.5865 2 180.0 0.0 3 0.0
+152 3 1.1125 1 0.0 -0.626 2 180.0 -0.5335 3 0.0
+153 3 -0.2675 1 0.0 -0.055 2 180.0 -0.0365 3 0.0
+154 3 0.0 1 0.0 0.0 2 180.0 0.187 3 0.0
+155 3 0.491 1 0.0 0.497 2 180.0 0.085 3 0.0
+156 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+157 3 0.0 1 0.0 0.0 2 180.0 -0.063 3 0.0
+158 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+159 3 0.0 1 0.0 2.25 2 180.0 0.0 3 0.0
+160 3 0.0 1 0.0 2.0 2 180.0 0.0 3 0.0
+161 3 0.0 1 0.0 2.235 2 180.0 0.0 3 0.0
+162 3 0.0 1 0.0 2.235 2 180.0 0.0 3 0.0
+163 3 0.0 1 0.0 1.0405 2 180.0 0.0 3 0.0
+164 3 0.0 1 0.0 0.0 2 180.0 0.0 3 0.0
+165 3 0.0695 1 0.0 -0.407 2 180.0 0.0 3 0.0
+166 3 0.0 1 0.0 0.0 2 180.0 0.25 3 0.0
+167 3 -0.9105 1 0.0 -1.2185 2 180.0 1.0295 3 0.0
+168 3 0.547 1 0.0 -0.08 2 180.0 0.2515 3 0.0
+169 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+170 3 0.0 1 0.0 0.0 2 180.0 0.1495 3 0.0
+171 3 0.0 1 0.0 2.106 2 180.0 0.0 3 0.0
+172 3 0.0 1 0.0 2.052 2 180.0 0.0 3 0.0
+173 3 0.0 1 0.0 2.106 2 180.0 0.0 3 0.0
+174 3 0.0 1 0.0 2.051 2 180.0 0.0 3 0.0
+175 3 0.45 1 0.0 4.0 2 180.0 0.0 3 0.0
+176 3 0.3775 1 0.0 1.5 2 180.0 0.0 3 0.0
+177 3 0.0 1 0.0 3.0 2 180.0 0.0 3 0.0
+178 3 -1.575 1 0.0 1.5 2 180.0 0.0 3 0.0
+179 3 0.0 1 0.0 4.0 2 180.0 0.0 3 0.0
+180 3 0.0 1 0.0 1.5 2 180.0 0.0 3 0.0
+181 3 -1.372 1 0.0 1.5 2 180.0 0.0 3 0.0
+182 3 -0.265 1 0.0 1.5 2 180.0 0.0 3 0.0
+183 3 0.0 1 0.0 1.5 2 180.0 0.0 3 0.0
+184 3 -0.265 1 0.0 1.5 2 180.0 0.0 3 0.0
+185 3 -0.5 1 0.0 1.0 2 180.0 1.0 3 0.0
+186 3 -0.428 1 0.0 0.024 2 180.0 -0.921 3 0.0
+187 3 0.0 1 0.0 4.0 2 180.0 0.0 3 0.0
+188 3 -0.0295 1 0.0 0.95 2 180.0 -0.0225 3 0.0
+189 3 -0.077 1 0.0 0.022 2 180.0 -0.043 3 0.0
+
+Improper Coeffs
+
+1 49.6
+2 54.0
+3 107.9
+4 70.5
+5 41.7
+6 12.9
+7 20.9
+8 14.4
+9 14.4
+10 15.1
+11 41.7
+12 49.6
+13 121.6
+14 118.7
+15 49.6
+16 14.4
+17 14.4
+18 14.4
+19 0.7
+20 3.6
+21 12.9
+22 1.4
+23 14.4
+24 14.4
+25 14.4
+26 14.4
+27 15.1
+28 15.1
+29 12.9
+30 14.4
+31 14.4
+32 14.4
+33 121.6
+
+BondAngle Coeffs
+
+1 4.3 4.3 1.448 1.015
+2 0.0 0.0 0.0 0.0
+3 18.7 18.7 1.509 1.448
+4 11.5 11.5 1.112 1.448
+5 18.7 18.7 1.525 1.448
+6 11.5 11.5 1.509 1.112
+7 18.7 18.7 1.509 1.525
+8 11.5 11.5 1.112 1.525
+9 18.7 18.7 1.2255 1.509
+10 18.7 18.7 1.345 1.509
+11 18.7 18.7 1.345 1.2255
+12 18.7 18.7 1.525 1.525
+13 11.5 11.5 1.525 1.112
+14 11.5 11.5 1.525 1.112
+15 0.0 0.0 0.0 0.0
+16 18.7 18.7 1.525 1.805
+17 11.5 11.5 1.112 1.805
+18 -5.75 -5.75 1.805 1.805
+19 11.5 11.5 1.112 1.805
+20 7.2 7.2 1.345 1.437
+21 4.3 4.3 1.345 1.028
+22 4.3 4.3 1.028 1.437
+23 18.7 18.7 1.437 1.509
+24 11.5 11.5 1.437 1.112
+25 18.7 18.7 1.437 1.525
+26 18.7 18.7 1.509 1.525
+27 11.5 11.5 1.509 1.112
+28 18.7 18.7 1.2255 1.509
+29 18.7 18.7 1.345 1.509
+30 0.0 0.0 0.0 0.0
+31 18.7 18.7 1.437 1.525
+32 18.7 18.7 1.509 1.525
+33 11.5 11.5 1.112 1.525
+34 18.7 18.7 1.525 1.525
+35 18.7 18.7 1.525 1.525
+36 18.7 18.7 1.525 1.499
+37 11.5 11.5 1.112 1.499
+38 18.7 18.7 1.499 1.3887
+39 18.7 18.7 1.3887 1.3887
+40 11.5 11.5 1.3887 1.1
+41 18.7 18.7 1.525 1.525
+42 18.7 18.7 1.525 1.448
+43 11.5 11.5 1.112 1.448
+44 4.3 4.3 1.448 1.015
+45 0.0 0.0 0.0 0.0
+46 18.7 18.7 1.525 1.413
+47 18.7 18.7 1.525 1.413
+48 11.5 11.5 1.112 1.413
+49 12.95 12.95 1.413 0.947
+50 18.7 18.7 1.525 1.525
+51 7.2 7.2 1.437 1.345
+52 4.3 4.3 1.437 1.028
+53 18.7 18.7 1.437 1.509
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diff --git a/examples/amoeba/data.water_box.amoeba b/examples/amoeba/data.water_box.amoeba
new file mode 100644
index 0000000000..54cabb7a2f
--- /dev/null
+++ b/examples/amoeba/data.water_box.amoeba
@@ -0,0 +1,1988 @@
+LAMMPS data file created from Tinker water_box.xyz and amoeba_water.prm files
+
+648 atoms
+432 bonds
+216 angles
+2 atom types
+1 bond types
+1 angle types
+0 18.643 xlo xhi
+0 18.643 ylo yhi
+0 18.643 zlo zhi
+
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+2 1.008
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diff --git a/examples/amoeba/data.water_box.hippo b/examples/amoeba/data.water_box.hippo
new file mode 100644
index 0000000000..8c6511ea5f
--- /dev/null
+++ b/examples/amoeba/data.water_box.hippo
@@ -0,0 +1,1988 @@
+LAMMPS data file created from Tinker water_box.xyz and hippo_water.prm files
+
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diff --git a/examples/amoeba/data.water_dimer.amoeba b/examples/amoeba/data.water_dimer.amoeba
new file mode 100644
index 0000000000..09c8aea3b3
--- /dev/null
+++ b/examples/amoeba/data.water_dimer.amoeba
@@ -0,0 +1,62 @@
+LAMMPS data file created from Tinker water_dimer.xyz and amoeba_water.prm files
+
+6 atoms
+4 bonds
+2 angles
+2 atom types
+1 bond types
+1 angle types
+-1.463996 0.933234 xlo xhi
+-0.756549 0.75612 ylo yhi
+-0.009705 2.935934 zlo zhi
+
+Masses
+
+1 15.995
+2 1.008
+
+Atoms
+
+1 1 1 0 -0.024616 -0.001154 -0.003748
+2 1 2 0 -0.244211 -0.000666 0.933978
+3 1 2 0 0.932234 -0.000406 -0.008705
+4 2 1 0 -0.892721 0.000120 2.773674
+5 2 2 0 -1.462996 0.755120 2.933870
+6 2 2 0 -1.461809 -0.755549 2.934934
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+3 1 4 5
+4 1 4 6
+
+Angles
+
+1 1 2 1 3
+2 1 5 4 6
+
+Bond Coeffs
+
+1 0.9572 556.85 -1419.9675 2112.20165625
+
+Angle Coeffs
+
+1 0 1 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+
+BondAngle Coeffs
+
+1 0.0 0.0 0.0 0.0
+
+UreyBradley Coeffs
+
+1 -7.6 1.5537
+
+Tinker Types
+
+1 1
+2 2
+3 2
+4 1
+5 2
+6 2
diff --git a/examples/amoeba/data.water_dimer.hippo b/examples/amoeba/data.water_dimer.hippo
new file mode 100644
index 0000000000..0264e7d8b0
--- /dev/null
+++ b/examples/amoeba/data.water_dimer.hippo
@@ -0,0 +1,62 @@
+LAMMPS data file created from Tinker water_dimer.xyz and hippo_water.prm files
+
+6 atoms
+4 bonds
+2 angles
+2 atom types
+1 bond types
+1 angle types
+-1.463996 0.933234 xlo xhi
+-0.756549 0.75612 ylo yhi
+-0.009705 2.935934 zlo zhi
+
+Masses
+
+1 15.999
+2 1.008
+
+Atoms
+
+1 1 1 0 -0.024616 -0.001154 -0.003748
+2 1 2 0 -0.244211 -0.000666 0.933978
+3 1 2 0 0.932234 -0.000406 -0.008705
+4 2 1 0 -0.892721 0.000120 2.773674
+5 2 2 0 -1.462996 0.755120 2.933870
+6 2 2 0 -1.461809 -0.755549 2.934934
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+3 1 4 5
+4 1 4 6
+
+Angles
+
+1 1 2 1 3
+2 1 5 4 6
+
+Bond Coeffs
+
+1 0.9572 556.85 -1419.9675 2112.20165625
+
+Angle Coeffs
+
+1 0 0 107.7 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+
+BondAngle Coeffs
+
+1 0.0 0.0 0.0 0.0
+
+UreyBradley Coeffs
+
+1 0.0 0.0
+
+Tinker Types
+
+1 1
+2 2
+3 2
+4 1
+5 2
+6 2
diff --git a/examples/amoeba/data.water_hexamer.amoeba b/examples/amoeba/data.water_hexamer.amoeba
new file mode 100644
index 0000000000..af84237336
--- /dev/null
+++ b/examples/amoeba/data.water_hexamer.amoeba
@@ -0,0 +1,98 @@
+LAMMPS data file created from Tinker water_hexamer.xyz and amoeba_water.prm files
+
+18 atoms
+12 bonds
+6 angles
+2 atom types
+1 bond types
+1 angle types
+-2.517835 2.675716 xlo xhi
+-1.523041 2.01883 ylo yhi
+-1.734766 2.220847 zlo zhi
+
+Masses
+
+1 15.995
+2 1.008
+
+Atoms
+
+1 1 1 0 -1.502169 -0.191359 1.434927
+2 1 2 0 -0.601054 -0.596972 1.553718
+3 1 2 0 -2.006698 -0.422327 2.219847
+4 2 1 0 -1.744575 -0.382348 -1.309144
+5 2 2 0 -1.888941 -0.479653 -0.347624
+6 2 2 0 -2.516835 -0.766765 -1.733766
+7 3 1 0 -0.560409 2.017830 -0.121984
+8 3 2 0 -0.947720 1.533567 0.625228
+9 3 2 0 -0.989831 1.592736 -0.877419
+10 4 1 0 0.964803 -1.165765 1.439987
+11 4 2 0 0.979557 -1.522041 0.527833
+12 4 2 0 1.542224 -0.393692 1.344373
+13 5 1 0 0.974705 -1.401503 -1.335970
+14 5 2 0 0.065161 -1.118951 -1.522886
+15 5 2 0 1.470709 -0.570933 -1.277710
+16 6 1 0 2.002280 1.057824 -0.124502
+17 6 2 0 1.141637 1.532266 -0.140121
+18 6 2 0 2.674716 1.735342 -0.237995
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+3 1 4 5
+4 1 4 6
+5 1 7 8
+6 1 7 9
+7 1 10 11
+8 1 10 12
+9 1 13 14
+10 1 13 15
+11 1 16 17
+12 1 16 18
+
+Angles
+
+1 1 2 1 3
+2 1 5 4 6
+3 1 8 7 9
+4 1 11 10 12
+5 1 14 13 15
+6 1 17 16 18
+
+Bond Coeffs
+
+1 0.9572 556.85 -1419.9675 2112.20165625
+
+Angle Coeffs
+
+1 0 1 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+
+BondAngle Coeffs
+
+1 0.0 0.0 0.0 0.0
+
+UreyBradley Coeffs
+
+1 -7.6 1.5537
+
+Tinker Types
+
+1 1
+2 2
+3 2
+4 1
+5 2
+6 2
+7 1
+8 2
+9 2
+10 1
+11 2
+12 2
+13 1
+14 2
+15 2
+16 1
+17 2
+18 2
diff --git a/examples/amoeba/data.water_hexamer.hippo b/examples/amoeba/data.water_hexamer.hippo
new file mode 100644
index 0000000000..e44f2ca5f9
--- /dev/null
+++ b/examples/amoeba/data.water_hexamer.hippo
@@ -0,0 +1,98 @@
+LAMMPS data file created from Tinker water_hexamer.xyz and hippo_water.prm files
+
+18 atoms
+12 bonds
+6 angles
+2 atom types
+1 bond types
+1 angle types
+-2.517835 2.675716 xlo xhi
+-1.523041 2.01883 ylo yhi
+-1.734766 2.220847 zlo zhi
+
+Masses
+
+1 15.999
+2 1.008
+
+Atoms
+
+1 1 1 0 -1.502169 -0.191359 1.434927
+2 1 2 0 -0.601054 -0.596972 1.553718
+3 1 2 0 -2.006698 -0.422327 2.219847
+4 2 1 0 -1.744575 -0.382348 -1.309144
+5 2 2 0 -1.888941 -0.479653 -0.347624
+6 2 2 0 -2.516835 -0.766765 -1.733766
+7 3 1 0 -0.560409 2.017830 -0.121984
+8 3 2 0 -0.947720 1.533567 0.625228
+9 3 2 0 -0.989831 1.592736 -0.877419
+10 4 1 0 0.964803 -1.165765 1.439987
+11 4 2 0 0.979557 -1.522041 0.527833
+12 4 2 0 1.542224 -0.393692 1.344373
+13 5 1 0 0.974705 -1.401503 -1.335970
+14 5 2 0 0.065161 -1.118951 -1.522886
+15 5 2 0 1.470709 -0.570933 -1.277710
+16 6 1 0 2.002280 1.057824 -0.124502
+17 6 2 0 1.141637 1.532266 -0.140121
+18 6 2 0 2.674716 1.735342 -0.237995
+
+Bonds
+
+1 1 1 2
+2 1 1 3
+3 1 4 5
+4 1 4 6
+5 1 7 8
+6 1 7 9
+7 1 10 11
+8 1 10 12
+9 1 13 14
+10 1 13 15
+11 1 16 17
+12 1 16 18
+
+Angles
+
+1 1 2 1 3
+2 1 5 4 6
+3 1 8 7 9
+4 1 11 10 12
+5 1 14 13 15
+6 1 17 16 18
+
+Bond Coeffs
+
+1 0.9572 556.85 -1419.9675 2112.20165625
+
+Angle Coeffs
+
+1 0 0 107.7 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+
+BondAngle Coeffs
+
+1 0.0 0.0 0.0 0.0
+
+UreyBradley Coeffs
+
+1 0.0 0.0
+
+Tinker Types
+
+1 1
+2 2
+3 2
+4 1
+5 2
+6 2
+7 1
+8 2
+9 2
+10 1
+11 2
+12 2
+13 1
+14 2
+15 2
+16 1
+17 2
+18 2
diff --git a/examples/amoeba/hippo_water.key b/examples/amoeba/hippo_water.key
new file mode 100644
index 0000000000..1b509c2276
--- /dev/null
+++ b/examples/amoeba/hippo_water.key
@@ -0,0 +1,10 @@
+!! DATE: 2022-07-05  UNITS: real
+parameters      ./hippo.prm
+
+digits 8
+
+cutoff 10
+taper 8
+
+polar-eps 1e-5
+usolve-diag 1.0
diff --git a/examples/amoeba/hippo_water.prm b/examples/amoeba/hippo_water.prm
new file mode 100644
index 0000000000..8cd658b4f3
--- /dev/null
+++ b/examples/amoeba/hippo_water.prm
@@ -0,0 +1,320 @@
+!! DATE: 2022-07-05  UNITS: real
+
+      ##############################
+      ##                          ##
+      ##  Force Field Definition  ##
+      ##                          ##
+      ##############################
+
+
+forcefield              HIPPO-WATER-2019
+
+bond-cubic              -2.55
+bond-quartic            3.793125
+angle-cubic             -0.014
+angle-quartic           0.000056
+angle-pentic            -0.0000007
+angle-sextic            0.000000022
+opbendtype              ALLINGER
+opbend-cubic            -0.014
+opbend-quartic          0.000056
+opbend-pentic           -0.0000007
+opbend-sextic           0.000000022
+torsionunit             0.5
+dielectric              1.0
+polarization            MUTUAL
+rep-12-scale            0.0
+rep-13-scale            0.0
+rep-14-scale            1.0
+rep-15-scale            1.0
+disp-12-scale           0.0
+disp-13-scale           0.0
+disp-14-scale           0.4
+#disp-15-scale           0.8
+mpole-12-scale          0.0
+mpole-13-scale          0.0
+mpole-14-scale          0.4
+#mpole-15-scale          0.8
+polar-12-scale          0.0
+polar-13-scale          0.0
+polar-14-scale          1.0
+polar-15-scale          1.0
+polar-12-intra          0.0
+polar-13-intra          0.0
+polar-14-intra          0.5
+polar-15-intra          1.0
+direct-11-scale         0.0
+direct-12-scale         1.0
+direct-13-scale         1.0
+direct-14-scale         1.0
+mutual-11-scale         1.0
+mutual-12-scale         1.0
+mutual-13-scale         1.0
+mutual-14-scale         1.0
+induce-12-scale         0.2
+induce-13-scale         1.0
+induce-14-scale         1.0
+induce-15-scale         1.0
+
+
+      #############################
+      ##                         ##
+      ##  Literature References  ##
+      ##                         ##
+      #############################
+
+
+This is a preliminary parameter set for water based on the HIPPO
+(Hydrogen-like Intermolecular Polarizable Potential) force field.
+It uses terms describing charge penetration, damped dispersion, and
+anisotropic repulsion as per the papers below. The parameters are as
+of 13 May 2019 and are from Roseane dos Reis Silva and Josh Rackers
+in the Ponder lab at Washington University. These parameter values
+are under development and are subject to change.
+
+J. A. Rackers, Q. Wang, C. Liu, J.-P. Piquemal, P. Ren and J. W. Ponder,
+An Optimized Charge Penetration Model for Use with the AMOEBA Force Field, 
+Physical Chemistry Chemical Physics, 19, 276-291 (2017)
+
+J. A. Rackers, C. Liu, P. Ren and J. W. Ponder, A Physically Grounded
+Damped Dispersion Model with Particle Mesh Ewald  Summation, Journal
+of Chemical Physics, 149, 084115 (2018)
+
+J. A. Rackers and J. W. Ponder, Classical Pauli Repulsion: An Anisotropic,
+Atomic Multipole Model, Journal of Chemical Physics, 150, 084104 (2019)
+
+
+      #############################
+      ##                         ##
+      ##  Atom Type Definitions  ##
+      ##                         ##
+      #############################
+
+
+atom          1    1    O     "HIPPO Water O"                8    15.999    2
+atom          2    2    H     "HIPPO Water H"                1     1.008    1
+
+
+      ##################################
+      ##                              ##
+      ##  Bond Stretching Parameters  ##
+      ##                              ##
+      ##################################
+
+
+bond          1    2          556.85     0.9572   !! all
+
+
+      ################################
+      ##                            ##
+      ##  Angle Bending Parameters  ##
+      ##                            ##
+      ################################
+
+
+#angle         2    1    2      48.70     108.50   !! orig
+#angle         2    1    2      48.70     107.70   !! 13
+#angle         2    1    2      48.70     107.70   !! 12
+#angle         2    1    2      48.70     107.70   !! 16t-i2
+#angle         2    1    2      48.70     107.70   !! 16t-i6
+#angle         2    1    2      48.70     107.70   !! 17t-i3
+angle         2    1    2      48.70     107.70   !! 17t-i6
+
+
+      ##################################
+      ##                              ##
+      ##  Pauli Repulsion Parameters  ##
+      ##                              ##
+      ##################################
+
+
+#repulsion          1          2.8478     4.6069     3.3353   !! orig
+#repulsion          2          2.0560     4.8356     0.7423   !! orig
+#repulsion          1          2.7716     4.4097     3.3789   !! 13
+#repulsion          2          2.0410     4.8567     0.6592   !! 13
+#repulsion          1          2.7875     4.4310     3.3914   !! 12
+#repulsion          2          2.0510     4.8314     0.6557   !! 12
+#repulsion          1          2.8604     4.5590     3.3554   !! t16-i2
+#repulsion          2          2.0508     4.8497     0.7264   !! t16-i2
+#repulsion          1          2.8618     4.4770     3.3790   !! t16-i6
+#repulsion          2          2.0658     4.9052     0.6831   !! t16-i6
+#repulsion          1          2.8644     4.4964     3.3594   !! t17-i3
+#repulsion          2          2.0605     4.8965     0.6958   !! t17-i3
+repulsion          1          2.8758     4.4394     3.3883   !! t17-i6
+repulsion          2          2.0610     4.9367     0.6505   !! t17-i6
+
+
+      #############################
+      ##                         ##
+      ##  Dispersion Parameters  ##
+      ##                         ##
+      #############################
+
+
+#dispersion         1         16.4682     4.4288   !! orig
+#dispersion         2          2.9470     4.9751   !! orig
+#dispersion         1         17.0790     4.3977   !! 13
+#dispersion         2          4.2262     4.9255   !! 13
+#dispersion         1         17.0607     4.3872   !! 12
+#dispersion         2          4.2382     4.9542   !! 12
+#dispersion         1         16.6803     4.4470   !! t16-i2
+#dispersion         2          3.4415     4.9267   !! t16-i2
+#dispersion         1         16.7807     4.4427   !! t16-i6
+#dispersion         2          3.8508     4.9261   !! t16-i6
+#dispersion         1         16.6579     4.2763   !! t17-i3
+#dispersion         2          3.2999     4.9597   !! t17-i3
+dispersion         1         16.7190     4.3418   !! t17-i6
+dispersion         2          3.4239     4.9577   !! t17-i6
+
+
+      ###################################
+      ##                               ##
+      ##  Atomic Multipole Parameters  ##
+      ##                               ##
+      ###################################
+
+
+!! orig
+#multipole     1   -2   -2              -0.38280
+                                        0.00000    0.00000    0.05477
+                                        0.69866
+                                        0.00000   -0.60471
+                                        0.00000    0.00000   -0.09395
+#multipole     2    1    2               0.19140
+                                        0.00000    0.00000   -0.20097
+                                        0.03881
+                                        0.00000    0.02214
+                                        0.00000    0.00000   -0.06095
+!! 13
+#multipole     1   -2   -2              -0.38296
+                                        0.00000    0.00000    0.05086
+                                        0.70053
+                                        0.00000   -0.61138
+                                        0.00000    0.00000   -0.08915
+#multipole     2    1    2               0.19148
+                                        0.00000    0.00000   -0.20142
+                                        0.06672
+                                        0.00000    0.04168
+                                        0.01245    0.00000   -0.10840
+!! 12
+#multipole     1   -2   -2              -0.38468
+                                        0.00000    0.00000    0.05069
+                                        0.70076
+                                        0.00000   -0.61593
+                                        0.00000    0.00000   -0.08483
+#multipole     2    1    2               0.19234
+                                        0.00000    0.00000   -0.20236
+                                        0.06136
+                                        0.00000    0.04166
+                                        0.00591    0.00000   -0.10302
+!! t16-i2
+#multipole     1   -2   -2              -0.38236
+                                        0.00000    0.00000    0.05488
+                                        0.69693
+                                        0.00000   -0.60514
+                                        0.00000    0.00000   -0.09179
+#multipole     2    1    2               0.19118
+                                        0.00000    0.00000   -0.20081
+                                        0.04614
+                                        0.00000    0.02258
+                                        0.00000    0.00000   -0.07172
+!! t16-i6
+#multipole     1   -2   -2              -0.37854
+                                        0.00000    0.00000    0.05439
+                                        0.68442
+                                        0.00000   -0.61857
+                                        0.00000    0.00000   -0.06585
+#multipole     2    1    2               0.18927
+                                        0.00000    0.00000   -0.19918
+                                        0.05839
+                                        0.00000    0.03699
+                                        0.00683    0.00000   -0.09538
+!! t17-i3
+#multipole     1   -2   -2              -0.37944
+                                        0.00000    0.00000    0.05496
+                                        0.69091
+                                        0.00000   -0.60566
+                                        0.00000    0.00000   -0.08525
+#multipole     2    1    2               0.18972
+                                        0.00000    0.00000   -0.20057
+                                        0.05030
+                                        0.00000    0.03290
+                                        0.00187    0.00000   -0.08320
+!! t17-i6
+multipole     1   -2   -2              -0.37724
+                                        0.00000    0.00000    0.05410
+                                        0.68565
+                                        0.00000   -0.60559
+                                        0.00000    0.00000   -0.08006
+multipole     2    1    2               0.18862
+                                        0.00000    0.00000   -0.19902
+                                        0.06206
+                                        0.00000    0.04341
+                                        0.00709    0.00000   -0.10547
+
+
+      #####################################
+      ##                                 ##
+      ##  Charge Penetration Parameters  ##
+      ##                                 ##
+      #####################################
+
+
+#chgpen             1          6.0000     4.4288   !! orig
+#chgpen             2          1.0000     4.9751   !! orig
+#chgpen             1          6.0000     4.3977   !! 13
+#chgpen             2          1.0000     4.9255   !! 13
+#chgpen             1          6.0000     4.3872   !! 12
+#chgpen             2          1.0000     4.9542   !! 12
+#chgpen             1          6.0000     4.4470   !! t16-i2
+#chgpen             2          1.0000     4.9767   !! t16-i2
+#chgpen             1          6.0000     4.4427   !! t16-i6
+#chgpen             2          1.0000     4.9261   !! t16-i6
+#chgpen             1          6.0000     4.3763   !! t17-i3
+#chgpen             2          1.0000     4.9597   !! t17-i3
+chgpen             1          6.0000     4.3418   !! t17-i6
+chgpen             2          1.0000     4.9577   !! t17-i6
+
+
+      ########################################
+      ##                                    ##
+      ##  Dipole Polarizability Parameters  ##
+      ##                                    ##
+      ########################################
+
+
+#polarize           1          0.7482            2   !! orig
+#polarize           2          0.3703            1   !! orig
+#polarize           1          0.7448            2   !! 13
+#polarize           2          0.3897            1   !! 13
+#polarize           1          0.7442            2   !! 12
+#polarize           2          0.3874            1   !! 12
+#polarize           1          0.7499            2   !! t16-i2
+#polarize           2          0.3706            1   !! t16-i2
+#polarize           1          0.7403            2   !! t16-i6
+#polarize           2          0.3774            1   !! t16-i6
+#polarize           1          0.7416            2   !! t17-i3
+#polarize           2          0.3670            1   !! t17-i3
+polarize           1          0.7332            2   !! t17-i6
+polarize           2          0.3691            1   !! t17-i6
+
+
+      ##################################
+      ##                              ##
+      ##  Charge Transfer Parameters  ##
+      ##                              ##
+      ##################################
+
+
+#chgtrn             1          3.5788     0.0000   !! orig
+#chgtrn             2          0.0000     3.3292   !1 orig
+#chgtrn             1          3.5856     0.0000   !! 13
+#chgtrn             2          0.0000     3.3482   !! 13
+#chgtrn             1          3.5867     0.0000   !! t16-i2
+#chgtrn             2          0.0000     3.3105   !! t16-i2
+#chgtrn             1          3.5812     0.0000   !! t16-i6
+#chgtrn             2          0.0000     3.2909   !! t16-i6
+#chgtrn             1          3.5762     0.0000   !! t17-i3
+#chgtrn             2          0.0000     3.2881   !! t17-i3
+chgtrn             1          3.5551     0.0000   !! t17-i6
+chgtrn             2          0.0000     3.2812   !! t17-i6
diff --git a/examples/amoeba/hippo_water_box.key b/examples/amoeba/hippo_water_box.key
new file mode 100644
index 0000000000..24710cb465
--- /dev/null
+++ b/examples/amoeba/hippo_water_box.key
@@ -0,0 +1,22 @@
+!! DATE: 2022-07-05  UNITS: real
+parameters      ./hippo.prm
+
+digits 8
+verbose
+
+ewald
+ewald-alpha 0.4
+pewald-alpha 0.5
+
+dewald
+dewald-alpha 0.45
+dpme-grid 16 16 16
+
+neighbor-list
+a-axis 18.643
+
+cutoff 7
+taper 6
+
+polar-eps 1e-5
+usolve-diag 1.0
diff --git a/examples/amoeba/in.ubiquitin b/examples/amoeba/in.ubiquitin
new file mode 100644
index 0000000000..4c47edfcfc
--- /dev/null
+++ b/examples/amoeba/in.ubiquitin
@@ -0,0 +1,52 @@
+# solvated ubiquitin molecule with AMOEBA force field
+
+units           real
+boundary        p p p
+atom_modify     sort 0 0.0
+
+atom_style      amoeba
+
+bond_style      class2
+angle_style     amoeba
+dihedral_style  fourier
+improper_style  amoeba
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+fix             pit all amoeba/pitorsion
+fix_modify      pit energy yes
+fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
+fix_modify      bit energy yes
+
+# read data file
+
+read_data       data.ubiquitin fix amtype NULL "Tinker Types" &
+                fix pit "pitorsion types" "PiTorsion Coeffs" &
+                fix pit pitorsions PiTorsions &
+                fix bit bitorsions BiTorsions
+
+pair_style      amoeba
+pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.ubiquitin id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix            1 all nve
+
+thermo         1
+run            10
diff --git a/examples/amoeba/in.water_box.amoeba b/examples/amoeba/in.water_box.amoeba
new file mode 100644
index 0000000000..d01368c4b4
--- /dev/null
+++ b/examples/amoeba/in.water_box.amoeba
@@ -0,0 +1,43 @@
+# replicate water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
diff --git a/examples/amoeba/in.water_box.hippo b/examples/amoeba/in.water_box.hippo
new file mode 100644
index 0000000000..85e804068d
--- /dev/null
+++ b/examples/amoeba/in.water_box.hippo
@@ -0,0 +1,43 @@
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water_box.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
diff --git a/examples/amoeba/in.water_dimer.amoeba b/examples/amoeba/in.water_dimer.amoeba
new file mode 100644
index 0000000000..b48ae9f7a9
--- /dev/null
+++ b/examples/amoeba/in.water_dimer.amoeba
@@ -0,0 +1,43 @@
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
diff --git a/examples/amoeba/in.water_dimer.hippo b/examples/amoeba/in.water_dimer.hippo
new file mode 100644
index 0000000000..154656049a
--- /dev/null
+++ b/examples/amoeba/in.water_dimer.hippo
@@ -0,0 +1,43 @@
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
diff --git a/examples/amoeba/in.water_hexamer.amoeba b/examples/amoeba/in.water_hexamer.amoeba
new file mode 100644
index 0000000000..91642854ff
--- /dev/null
+++ b/examples/amoeba/in.water_hexamer.amoeba
@@ -0,0 +1,43 @@
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
diff --git a/examples/amoeba/in.water_hexamer.hippo b/examples/amoeba/in.water_hexamer.hippo
new file mode 100644
index 0000000000..f0d7c0ab97
--- /dev/null
+++ b/examples/amoeba/in.water_hexamer.hippo
@@ -0,0 +1,43 @@
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp &
+                emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
diff --git a/examples/amoeba/log.7Jul22.ubiquitin.g++.1 b/examples/amoeba/log.7Jul22.ubiquitin.g++.1
new file mode 100644
index 0000000000..d10a114126
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.ubiquitin.g++.1
@@ -0,0 +1,163 @@
+LAMMPS (23 Jun 2022)
+# solvated ubiquitin molecule with AMOEBA force field
+
+units           real
+boundary        p p p
+atom_modify     sort 0 0.0
+
+atom_style      amoeba
+
+bond_style      class2
+angle_style     amoeba
+dihedral_style  fourier
+improper_style  amoeba
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+fix             pit all amoeba/pitorsion
+fix_modify      pit energy yes
+fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
+fix_modify      bit energy yes
+
+# read data file
+
+read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
+Reading data file ...
+  orthogonal box = (0 0 0) to (54.99 41.91 41.91)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9737 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  18 = max dihedrals/atom
+  scanning impropers ...
+  3 = max impropers/atom
+  reading bonds ...
+  6908 bonds
+  reading angles ...
+  5094 angles
+  reading dihedrals ...
+  3297 dihedrals
+  reading impropers ...
+  651 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.004 seconds
+  read_data CPU = 0.091 seconds
+
+pair_style      amoeba
+pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+Reading potential file amoeba_ubiquitin.prm with DATE: 2022-07-05
+Skipping section:   AMOEBA Protein Force Field Atom Classes  
+Skipping section:   Torsion-Torsion Parameters  
+Skipping section:   Biopolymer Atom Type Conversions  
+Reading potential file amoeba_ubiquitin.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    58 = max # of 1-5 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.007 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.ubiquitin id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix            1 all nve
+
+thermo         1
+run            10
+AMOEBA force field settings
+  hal: cut 12 taper 10.8 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 15 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 8 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA group count: 3196
+Per MPI rank memory allocation (min/avg/max) = 258.3 | 258.3 | 258.3 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
+         1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
+         2   78.518242     -35383.65       825.39919      1538.3909      222.55095      62.191009      2648.5321     -30467.814     -5502.9841     -6410.2998     -6396.1829     -6937.8137      217.3515       210.76948      294.28051    
+         3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
+         4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
+         5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
+         6   118.24373     -36092.77       1166.179       815.59206      213.67399      44.022297      2239.4673     -30435.629     -1677.8051     -3988.2428     -2669.6848     -3247.7207      197.42472      285.87129     -162.35459    
+         7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
+         8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
+         9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
+        10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
+Loop time of 24.2102 on 1 procs for 10 steps with 9737 atoms
+
+Performance: 0.036 ns/day, 672.507 hours/ns, 0.413 timesteps/s
+97.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.0401664      0.17%
+  Hal     time: 7.62094       31.51%
+  Mpole   time: 2.44622       10.12%
+  Induce  time: 9.28925       38.41%
+  Polar   time: 4.78631       19.79%
+  Total   time: 24.1829     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 24.183     | 24.183     | 24.183     |   0.0 | 99.89
+Bond    | 0.016031   | 0.016031   | 0.016031   |   0.0 |  0.07
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.004396   | 0.004396   | 0.004396   |   0.0 |  0.02
+Output  | 0.0011692  | 0.0011692  | 0.0011692  |   0.0 |  0.00
+Modify  | 0.0044765  | 0.0044765  | 0.0044765  |   0.0 |  0.02
+Other   |            | 0.001194   |            |       |  0.00
+
+Nlocal:           9737 ave        9737 max        9737 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:          31511 ave       31511 max       31511 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:     5.6393e+06 ave  5.6393e+06 max  5.6393e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 5639296
+Ave neighs/atom = 579.16155
+Ave special neighs/atom = 3.1364897
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:27
diff --git a/examples/amoeba/log.7Jul22.ubiquitin.g++.4 b/examples/amoeba/log.7Jul22.ubiquitin.g++.4
new file mode 100644
index 0000000000..50bbd6ce03
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.ubiquitin.g++.4
@@ -0,0 +1,163 @@
+LAMMPS (23 Jun 2022)
+# solvated ubiquitin molecule with AMOEBA force field
+
+units           real
+boundary        p p p
+atom_modify     sort 0 0.0
+
+atom_style      amoeba
+
+bond_style      class2
+angle_style     amoeba
+dihedral_style  fourier
+improper_style  amoeba
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+fix             pit all amoeba/pitorsion
+fix_modify      pit energy yes
+fix             bit all amoeba/bitorsion bitorsion.ubiquitin.data
+fix_modify      bit energy yes
+
+# read data file
+
+read_data       data.ubiquitin fix amtype NULL "Tinker Types"                 fix pit "pitorsion types" "PiTorsion Coeffs"                 fix pit pitorsions PiTorsions                 fix bit bitorsions BiTorsions
+Reading data file ...
+  orthogonal box = (0 0 0) to (54.99 41.91 41.91)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  9737 atoms
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  18 = max dihedrals/atom
+  scanning impropers ...
+  3 = max impropers/atom
+  reading bonds ...
+  6908 bonds
+  reading angles ...
+  5094 angles
+  reading dihedrals ...
+  3297 dihedrals
+  reading impropers ...
+  651 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.072 seconds
+
+pair_style      amoeba
+pair_coeff      * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
+Reading potential file amoeba_ubiquitin.prm with DATE: 2022-07-05
+Skipping section:   AMOEBA Protein Force Field Atom Classes  
+Skipping section:   Torsion-Torsion Parameters  
+Skipping section:   Biopolymer Atom Type Conversions  
+Reading potential file amoeba_ubiquitin.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     4 = max # of 1-2 neighbors
+     9 = max # of 1-3 neighbors
+    19 = max # of 1-4 neighbors
+    58 = max # of 1-5 neighbors
+    21 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.ubiquitin id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix            1 all nve
+
+thermo         1
+run            10
+AMOEBA force field settings
+  hal: cut 12 taper 10.8 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 60 48 48 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 60 48 48
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 15 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 8 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA group count: 3196
+Per MPI rank memory allocation (min/avg/max) = 144.2 | 144.7 | 145.4 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -35338.057      2856.5938      1955.5431      224.37609      65.00809       5101.5211     -30247.585     -6336.5196     -5795.4272     -6329.8149     -6884.3167      349.52657      77.164877      652.41925    
+         1   29.61379      -35356.153      2037.3541      1840.7883      223.90217      64.293945      4166.3385     -30341.522     -6486.773      -6452.8463     -6841.5982     -7386.1106      311.38025      120.72605      545.35513    
+         2   78.518242     -35383.65       825.39919      1538.3909      222.55095      62.191009      2648.5321     -30467.814     -5502.9841     -6410.2998     -6396.1829     -6937.8137      217.3515       210.76948      294.28051    
+         3   88.8921       -35402.11       938.99299      1162.2914      220.5271       58.832521      2380.644      -30453.516     -1929.5417     -3331.1291     -2769.7218     -3350.5733      117.32302      279.72705      31.237776    
+         4   68.740402     -35477.589      2048.0659      858.03795      218.14277      54.460022      3178.7066     -30316.325      2041.1138      594.25938      1665.7799      1030.8539      66.230421      304.28296     -155.80224    
+         5   76.267862     -35707.869      2206.6534      736.37385      215.75693      49.401674      3208.1859     -30299.377      2276.9276      536.21124      1893.4621      1258.492       92.097191      299.65604     -228.58369    
+         6   118.24373     -36092.77       1166.179       815.59206      213.67399      44.022297      2239.4673     -30435.629     -1677.8051     -3988.2428     -2669.6848     -3247.7207      197.42472      285.87129     -162.35459    
+         7   137.7204      -36521.444      782.87113      1026.745       212.04289      38.686259      2060.3452     -30479.082     -5987.83       -8386.8104     -7363.188      -7888.261       357.00835      253.66346      32.827786    
+         8   112.66452     -36897.181      1750.0569      1269.152       210.83571      33.742799      3263.7874     -30379.432     -7886.4081     -9703.2601     -9043.015      -9555.2908      490.76046      182.31259      278.727      
+         9   88.237359     -37209.906      2695.1766      1454.55        209.91331      29.503458      4389.1434     -30276.565     -8202.16       -9492.368      -9110.7037     -9639.2288      502.55699      107.82333      443.6705     
+        10   108.86756     -37474.988      2240.4603      1523.7936      209.10313      26.208515      3999.5656     -30333.279     -8468.4347     -9956.923      -9709.5874     -10224.682      365.98214      95.262991      425.12746    
+Loop time of 6.03244 on 4 procs for 10 steps with 9737 atoms
+
+Performance: 0.143 ns/day, 167.568 hours/ns, 1.658 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.0192504      0.32%
+  Hal     time: 1.86975       31.05%
+  Mpole   time: 0.633256      10.52%
+  Induce  time: 2.26029       37.54%
+  Polar   time: 1.23884       20.57%
+  Total   time: 6.02139     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 6.0202     | 6.0215     | 6.0228     |   0.0 | 99.82
+Bond    | 0.0029895  | 0.0033805  | 0.0036579  |   0.4 |  0.06
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0044978  | 0.0059188  | 0.0070446  |   1.5 |  0.10
+Output  | 0.00055049 | 0.00062352 | 0.00079826 |   0.0 |  0.01
+Modify  | 0.00067451 | 0.00071394 | 0.00074612 |   0.0 |  0.01
+Other   |            | 0.0003294  |            |       |  0.01
+
+Nlocal:        2434.25 ave        2498 max        2390 min
+Histogram: 1 1 0 0 1 0 0 0 0 1
+Nghost:        16683.2 ave       16765 max       16568 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+Neighs:    1.40982e+06 ave 1.52088e+06 max 1.30717e+06 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+
+Total # of neighbors = 5639296
+Ave neighs/atom = 579.16155
+Ave special neighs/atom = 3.1364897
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:07
diff --git a/examples/amoeba/log.7Jul22.water_box.amoeba.g++.1 b/examples/amoeba/log.7Jul22.water_box.amoeba.g++.1
new file mode 100644
index 0000000000..f0b1ed83e5
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_box.amoeba.g++.1
@@ -0,0 +1,146 @@
+LAMMPS (23 Jun 2022)
+# replicate water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.010 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water_box.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water_box.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA force field settings
+  hal: cut 7 taper 6 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA group count: 216
+Per MPI rank memory allocation (min/avg/max) = 56.94 | 56.94 | 56.94 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2172.0637      166.82637      83.732524      0              0              250.5589      -1921.5048     -6181.4178     -4772.1682     -6954.8414     -6817.2437     -272.19967      3173.3481      2229.9454    
+        10   105.50186     -2373.7036      136.67877      106.86833      0              0              243.5471      -1926.6873     -8440.8076     -10450.396     -9513.7369     -9664.6007     -301.7395       322.28511      1917.0314    
+        20   143.89822     -2358.363       70.950306      76.775658      0              0              147.72596     -1933.1172     -7370.2083     -7728.5515     -11580.39      -8675.2341     -806.78779      780.67516      2096.34      
+        30   157.22465     -2375.4739      50.393531      87.108003      0              0              137.50153     -1934.7514     -4449.577      -6946.7795     -7865.2165     -4954.2358     -417.69587     -1004.2877     -36.388669    
+        40   150.92481     -2354.1892      78.482464      53.798462      0              0              132.28093     -1930.8371      353.42948     -939.14353     -4636.5062      475.58057     -1073.8523     -1583.9471     -574.21807    
+        50   153.0181      -2388.7322      100.20232      65.813823      0              0              166.01614     -1927.6078      3975.1981      1368.1361      425.64533      3886.0124     -1806.8586     -2534.5272     -2118.2395    
+        60   155.01494     -2364.3168      92.946192      44.248949      0              0              137.19514     -1928.1623      5793.7546      3524.7523      1420.4096      6108.7958     -1536.5261     -2558.8204     -1501.5292    
+        70   166.70755     -2383.503       76.491199      55.01988       0              0              131.51108     -1930.4824      4744.1583      1919.3954      2838.7666      2669.745      -169.21643     -188.08678     -2256.4142    
+        80   171.83506     -2388.0612      76.465932      49.1299        0              0              125.59583     -1931.067       2210.3658     -318.23867      330.74353     -395.26693     -43.142216      252.53012     -1987.0412    
+        90   175.73401     -2423.8154      90.786573      63.719496      0              0              154.50607     -1930.3915     -916.91571     -3942.3954     -2566.5361     -3414.8202      199.82369      2365.9443     -266.38604    
+       100   173.72684     -2422.367       99.75941       57.294464      0              0              157.05387     -1930.2663     -3585.8356     -5734.1341     -5882.0146     -6232.4353     -227.79935      959.68225      404.47924    
+Loop time of 14.5572 on 1 procs for 100 steps with 648 atoms
+
+Performance: 0.594 ns/day, 40.437 hours/ns, 6.869 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.0224497      0.15%
+  Hal     time: 1.00248        6.90%
+  Mpole   time: 1.42229        9.78%
+  Induce  time: 9.23983       63.55%
+  Polar   time: 2.8515        19.61%
+  Total   time: 14.5386     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 14.539     | 14.539     | 14.539     |   0.0 | 99.87
+Bond    | 0.0029302  | 0.0029302  | 0.0029302  |   0.0 |  0.02
+Neigh   | 0.010789   | 0.010789   | 0.010789   |   0.0 |  0.07
+Comm    | 0.0027888  | 0.0027888  | 0.0027888  |   0.0 |  0.02
+Output  | 0.00040039 | 0.00040039 | 0.00040039 |   0.0 |  0.00
+Modify  | 0.0007305  | 0.0007305  | 0.0007305  |   0.0 |  0.01
+Other   |            | 0.0008703  |            |       |  0.01
+
+Nlocal:            648 ave         648 max         648 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           4290 ave        4290 max        4290 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          98545 ave       98545 max       98545 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 98545
+Ave neighs/atom = 152.07562
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:14
diff --git a/examples/amoeba/log.7Jul22.water_box.amoeba.g++.4 b/examples/amoeba/log.7Jul22.water_box.amoeba.g++.4
new file mode 100644
index 0000000000..f813feadb9
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_box.amoeba.g++.4
@@ -0,0 +1,146 @@
+LAMMPS (23 Jun 2022)
+# replicate water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_box.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.011 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water_box.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water_box.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA force field settings
+  hal: cut 7 taper 6 vscale 0 0 1 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA group count: 216
+Per MPI rank memory allocation (min/avg/max) = 56.38 | 56.38 | 56.38 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2172.0637      166.82637      83.732524      0              0              250.5589      -1921.5048     -6181.4178     -4772.1682     -6954.8414     -6817.2437     -272.19967      3173.3481      2229.9454    
+        10   105.50186     -2373.7036      136.67877      106.86833      0              0              243.5471      -1926.6873     -8440.8076     -10450.396     -9513.7369     -9664.6007     -301.7395       322.28511      1917.0314    
+        20   143.89822     -2358.363       70.950306      76.775658      0              0              147.72596     -1933.1172     -7370.2083     -7728.5515     -11580.39      -8675.2341     -806.78779      780.67516      2096.34      
+        30   157.22465     -2375.4739      50.393531      87.108003      0              0              137.50153     -1934.7514     -4449.577      -6946.7795     -7865.2165     -4954.2358     -417.69587     -1004.2877     -36.388669    
+        40   150.92481     -2354.1892      78.482464      53.798462      0              0              132.28093     -1930.8371      353.42948     -939.14353     -4636.5062      475.58057     -1073.8523     -1583.9471     -574.21807    
+        50   153.0181      -2388.7322      100.20232      65.813823      0              0              166.01614     -1927.6078      3975.1981      1368.1361      425.64533      3886.0124     -1806.8586     -2534.5272     -2118.2395    
+        60   155.01494     -2364.3168      92.946192      44.248949      0              0              137.19514     -1928.1623      5793.7546      3524.7523      1420.4096      6108.7958     -1536.5261     -2558.8204     -1501.5292    
+        70   166.70755     -2383.503       76.491199      55.01988       0              0              131.51108     -1930.4824      4744.1583      1919.3954      2838.7666      2669.745      -169.21643     -188.08678     -2256.4142    
+        80   171.83506     -2388.0612      76.465932      49.1299        0              0              125.59583     -1931.067       2210.3658     -318.23867      330.74353     -395.26693     -43.142216      252.53012     -1987.0412    
+        90   175.73401     -2423.8154      90.786573      63.719496      0              0              154.50607     -1930.3915     -916.91571     -3942.3954     -2566.5361     -3414.8202      199.82369      2365.9443     -266.38604    
+       100   173.72684     -2422.367       99.75941       57.294464      0              0              157.05387     -1930.2663     -3585.8356     -5734.1341     -5882.0146     -6232.4353     -227.79935      959.68225      404.47924    
+Loop time of 5.22237 on 4 procs for 100 steps with 648 atoms
+
+Performance: 1.654 ns/day, 14.507 hours/ns, 19.148 timesteps/s
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.0217547      0.42%
+  Hal     time: 0.246901       4.74%
+  Mpole   time: 0.489975       9.41%
+  Induce  time: 3.54999       68.15%
+  Polar   time: 0.900374      17.28%
+  Total   time: 5.20901     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.2084     | 5.2093     | 5.2114     |   0.1 | 99.75
+Bond    | 0.00074127 | 0.00080769 | 0.00084525 |   0.0 |  0.02
+Neigh   | 0.0014801  | 0.001481   | 0.0014832  |   0.0 |  0.03
+Comm    | 0.007438   | 0.0095884  | 0.010526   |   1.3 |  0.18
+Output  | 0.00028866 | 0.00033051 | 0.00044509 |   0.0 |  0.01
+Modify  | 0.00020399 | 0.00020969 | 0.00021248 |   0.0 |  0.00
+Other   |            | 0.000658   |            |       |  0.01
+
+Nlocal:            162 ave         164 max         159 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+Nghost:         2568.5 ave        2585 max        2544 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+Neighs:        24636.2 ave       25226 max       23891 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+
+Total # of neighbors = 98545
+Ave neighs/atom = 152.07562
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:05
diff --git a/examples/amoeba/log.7Jul22.water_box.hippo.g++.1 b/examples/amoeba/log.7Jul22.water_box.hippo.g++.1
new file mode 100644
index 0000000000..0c4d2a2ebf
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_box.hippo.g++.1
@@ -0,0 +1,150 @@
+LAMMPS (23 Jun 2022)
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.011 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water_box.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water_box.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+HIPPO force field settings
+  repulsion: cut 7 taper 6 rscale 0 0 1 1
+  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
+  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  HIPPO group count: 216
+Per MPI rank memory allocation (min/avg/max) = 56.46 | 56.46 | 56.46 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
+        10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
+        20   153.91622     -2358.3058      36.396961      66.22466       0              0              102.62162     -1958.8438     -7778.4529     -8492.3868     -11999.431     -9125.9998     -917.99962      589.09064      1788.2094    
+        30   145.5951      -2343.9956      39.651541      65.833248      0              0              105.48479     -1957.7184     -288.79965     -2574.4466     -3820.4824     -414.28285     -347.51491     -1147.3995     -126.71025    
+        40   126.87801     -2340.2623      102.93951      43.896946      0              0              146.83646     -1948.7309      6766.15        5908.7048      1280.0961      7930.8191     -1085.6811     -1596.6859     -714.82888    
+        50   134.52078     -2358.9232      107.49288      44.253826      0              0              151.74671     -1947.7419      8762.4348      6023.4661      5377.0189      9396.0316     -1629.1364     -1663.1666     -2381.51      
+        60   173.10181     -2374.3854      51.097314      33.03646       0              0              84.133774     -1956.4102      4614.2907      1719.1989      505.79149      4552.3167     -1661.1714     -587.92108     -1380.6732    
+        70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
+        80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
+        90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
+       100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
+Loop time of 9.10254 on 1 procs for 100 steps with 648 atoms
+
+Performance: 0.949 ns/day, 25.285 hours/ns, 10.986 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+HIPPO timing breakdown:
+  Init    time: 0.0131104      0.14%
+  Repulse time: 1.06663       11.73%
+  Disp    time: 0.585678       6.44%
+  Mpole   time: 1.7162        18.88%
+  Induce  time: 3.27504       36.03%
+  Polar   time: 2.14366       23.58%
+  Qxfer   time: 0.289804       3.19%
+  Total   time: 9.09012     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9.0902     | 9.0902     | 9.0902     |   0.0 | 99.86
+Bond    | 0.0024561  | 0.0024561  | 0.0024561  |   0.0 |  0.03
+Neigh   | 0.005878   | 0.005878   | 0.005878   |   0.0 |  0.06
+Comm    | 0.0023344  | 0.0023344  | 0.0023344  |   0.0 |  0.03
+Output  | 0.00036107 | 0.00036107 | 0.00036107 |   0.0 |  0.00
+Modify  | 0.00062368 | 0.00062368 | 0.00062368 |   0.0 |  0.01
+Other   |            | 0.0006736  |            |       |  0.01
+
+Nlocal:            648 ave         648 max         648 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           4282 ave        4282 max        4282 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          98490 ave       98490 max       98490 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 98490
+Ave neighs/atom = 151.99074
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:09
diff --git a/examples/amoeba/log.7Jul22.water_box.hippo.g++.4 b/examples/amoeba/log.7Jul22.water_box.hippo.g++.4
new file mode 100644
index 0000000000..0cb1e8a934
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_box.hippo.g++.4
@@ -0,0 +1,150 @@
+LAMMPS (23 Jun 2022)
+# water box with AMOEBA or HIPPO
+
+units           real
+boundary        p p p
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  648 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  432 bonds
+  reading angles ...
+  216 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.013 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water_box.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water_box.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+HIPPO force field settings
+  repulsion: cut 7 taper 6 rscale 0 0 1 1
+  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
+  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
+  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
+  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 9
+  ghost atom cutoff = 9
+  binsize = 4.5, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  HIPPO group count: 216
+Per MPI rank memory allocation (min/avg/max) = 55.94 | 55.94 | 55.94 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
+        10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
+        20   153.91622     -2358.3058      36.396961      66.22466       0              0              102.62162     -1958.8438     -7778.4529     -8492.3868     -11999.431     -9125.9998     -917.99962      589.09064      1788.2094    
+        30   145.5951      -2343.9956      39.651541      65.833248      0              0              105.48479     -1957.7184     -288.79965     -2574.4466     -3820.4824     -414.28285     -347.51491     -1147.3995     -126.71025    
+        40   126.87801     -2340.2623      102.93951      43.896946      0              0              146.83646     -1948.7309      6766.15        5908.7048      1280.0961      7930.8191     -1085.6811     -1596.6859     -714.82888    
+        50   134.52078     -2358.9232      107.49288      44.253826      0              0              151.74671     -1947.7419      8762.4348      6023.4661      5377.0189      9396.0316     -1629.1364     -1663.1666     -2381.51      
+        60   173.10181     -2374.3854      51.097314      33.03646       0              0              84.133774     -1956.4102      4614.2907      1719.1989      505.79149      4552.3167     -1661.1714     -587.92108     -1380.6732    
+        70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
+        80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
+        90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
+       100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
+Loop time of 3.60321 on 4 procs for 100 steps with 648 atoms
+
+Performance: 2.398 ns/day, 10.009 hours/ns, 27.753 timesteps/s
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+HIPPO timing breakdown:
+  Init    time: 0.0162772      0.45%
+  Repulse time: 0.329178       9.19%
+  Disp    time: 0.244602       6.83%
+  Mpole   time: 0.640969      17.89%
+  Induce  time: 1.44984       40.47%
+  Polar   time: 0.821061      22.92%
+  Qxfer   time: 0.0804381      2.25%
+  Total   time: 3.58237     
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.5752     | 3.5827     | 3.59       |   0.4 | 99.43
+Bond    | 0.00065212 | 0.00072305 | 0.00075673 |   0.0 |  0.02
+Neigh   | 0.0015663  | 0.0015681  | 0.00157    |   0.0 |  0.04
+Comm    | 0.0097453  | 0.017024   | 0.024558   |   5.5 |  0.47
+Output  | 0.00030331 | 0.0003444  | 0.00045896 |   0.0 |  0.01
+Modify  | 0.00018335 | 0.00020346 | 0.00021611 |   0.0 |  0.01
+Other   |            | 0.0006822  |            |       |  0.02
+
+Nlocal:            162 ave         166 max         160 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Nghost:        2563.25 ave        2589 max        2535 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Neighs:        24622.5 ave       25210 max       24056 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+
+Total # of neighbors = 98490
+Ave neighs/atom = 151.99074
+Ave special neighs/atom = 2
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.1 b/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.1
new file mode 100644
index 0000000000..824e1df844
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.1
@@ -0,0 +1,147 @@
+LAMMPS (23 Jun 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+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 = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
+  AMOEBA group count: 2
+Per MPI rank memory allocation (min/avg/max) = 48.33 | 48.33 | 48.33 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
+        10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
+        20   3.0821934     -5.1387316      0.013108182    0.65694692     0              0              0.6700551     -4.4227393      3007.4148     -25925.326      49641.41      -15284.933     -79.726771     -29005.234     -68.530079    
+        30   3.461967      -4.8079248      0.013888863    0.31895667     0              0              0.33284554    -4.423482       8616.211       40027.877     -31134.295      16291.126      72.510013      23088.238      51.407946    
+        40   4.2181367     -5.0535921      0.0099009766   0.55796811     0              0              0.56786908    -4.4228557      24239.885     -5761.6967      62095.735      15576.675     -76.240192     -33057.385     -58.850871    
+        50   5.216657      -4.8012751      0.0053003148   0.29489399     0              0              0.30019431    -4.4233315      17728.056      44785.731     -21215.714      28613.715      66.24671       20292.137      51.010856    
+        60   9.45101       -5.0818046      0.0043357361   0.5118733      0              0              0.51620903    -4.4247372      16893.135     -15068.961      50111.11       13824.77      -75.966047     -34809.168     -52.83183     
+        70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
+        80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
+        90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
+       100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
+Loop time of 0.00539351 on 1 procs for 100 steps with 6 atoms
+
+Performance: 1601.925 ns/day, 0.015 hours/ns, 18540.802 timesteps/s
+97.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.000111932    2.32%
+  Hal     time: 0.00045057     9.33%
+  Mpole   time: 0.00055958    11.59%
+  Induce  time: 0.00238881    49.46%
+  Polar   time: 0.0013042     27.00%
+  Total   time: 0.00482974  
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0048575  | 0.0048575  | 0.0048575  |   0.0 | 90.06
+Bond    | 9.4036e-05 | 9.4036e-05 | 9.4036e-05 |   0.0 |  1.74
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.3435e-05 | 1.3435e-05 | 1.3435e-05 |   0.0 |  0.25
+Output  | 0.00034323 | 0.00034323 | 0.00034323 |   0.0 |  6.36
+Modify  | 3.5435e-05 | 3.5435e-05 | 3.5435e-05 |   0.0 |  0.66
+Other   |            | 4.986e-05  |            |       |  0.92
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             15 ave          15 max          15 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.4 b/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.4
new file mode 100644
index 0000000000..f4ec45928d
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_dimer.amoeba.g++.4
@@ -0,0 +1,147 @@
+LAMMPS (23 Jun 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_dimer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.009 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+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 = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
+  AMOEBA group count: 2
+Per MPI rank memory allocation (min/avg/max) = 48.35 | 48.48 | 48.62 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.1627563      0.025695395    0.71581114     0              0              0.74150653    -4.4212497     -12260.522     -43226.042      39448.214     -33003.739     -85.160886     -28101.905     -72.971988    
+        10   1.1174766     -4.7928792      0.045080327    0.30848527     0              0              0.35356559    -4.4226587     -14728.416      11456.119     -52592.829     -3262.8454      70.868937      29494.268      57.977562    
+        20   3.0821934     -5.1387316      0.013108182    0.65694692     0              0              0.6700551     -4.4227393      3007.4148     -25925.326      49641.41      -15284.933     -79.726771     -29005.234     -68.530079    
+        30   3.461967      -4.8079248      0.013888863    0.31895667     0              0              0.33284554    -4.423482       8616.211       40027.877     -31134.295      16291.126      72.510013      23088.238      51.407946    
+        40   4.2181367     -5.0535921      0.0099009766   0.55796811     0              0              0.56786908    -4.4228557      24239.885     -5761.6967      62095.735      15576.675     -76.240192     -33057.385     -58.850871    
+        50   5.216657      -4.8012751      0.0053003148   0.29489399     0              0              0.30019431    -4.4233315      17728.056      44785.731     -21215.714      28613.715      66.24671       20292.137      51.010856    
+        60   9.45101       -5.0818046      0.0043357361   0.5118733      0              0              0.51620903    -4.4247372      16893.135     -15068.961      50111.11       13824.77      -75.966047     -34809.168     -52.83183     
+        70   10.385926     -4.8250769      0.022572262    0.22235766     0              0              0.24492992    -4.4253547     -1117.3665      19070.918     -36063.612      11648.813      61.067533      25754.59       53.919881    
+        80   12.797691     -5.123735       0.023756795    0.48275385     0              0              0.50651065    -4.4264869     -6491.9826     -28436.037      20681.908     -14176.121     -64.024669     -35737.052     -52.583533    
+        90   12.569481     -4.8303379      0.060369422    0.15670502     0              0              0.21707444    -4.4259273     -16762.536      1720.5855     -47624.986     -6793.7441      59.966729      30024.566      52.339671    
+       100   17.750788     -5.1195235      0.039885925    0.38711474     0              0              0.42700067    -4.4279642     -10817.92      -21833.456      4186.8301     -18211.329     -43.11086      -32664.671     -41.508916    
+Loop time of 0.0160927 on 4 procs for 100 steps with 6 atoms
+
+Performance: 536.891 ns/day, 0.045 hours/ns, 6214.012 timesteps/s
+99.7% CPU use with 4 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.000643833    4.58%
+  Hal     time: 0.000105979    0.75%
+  Mpole   time: 0.00070704     5.03%
+  Induce  time: 0.0115637     82.32%
+  Polar   time: 0.00101148     7.20%
+  Total   time: 0.0140469   
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.014163   | 0.014289   | 0.01443    |   0.1 | 88.79
+Bond    | 1.3072e-05 | 4.8341e-05 | 8.4206e-05 |   0.0 |  0.30
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00071242 | 0.00081499 | 0.0010064  |   0.0 |  5.06
+Output  | 0.00041395 | 0.00049646 | 0.0005516  |   0.0 |  3.08
+Modify  | 2.5768e-05 | 3.3385e-05 | 4.7843e-05 |   0.0 |  0.21
+Other   |            | 0.0004106  |            |       |  2.55
+
+Nlocal:            1.5 ave           3 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:            4.5 ave           6 max           3 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:           3.75 ave          12 max           0 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.1 b/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.1
new file mode 100644
index 0000000000..5eaf8cf8a5
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.1
@@ -0,0 +1,151 @@
+LAMMPS (23 Jun 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+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 = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
+  HIPPO group count: 2
+Per MPI rank memory allocation (min/avg/max) = 47.9 | 47.9 | 47.9 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
+        10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
+        20   2.1716525     -5.0036265      0.011809223    0.48875837     0              0              0.50056759    -4.4706925      4371.5298     -22102.532      47044.297     -12243.648     -74.588915     -28903.762     -64.48154     
+        30   2.9930198     -4.8261906      0.0091463366   0.30162756     0              0              0.3107739     -4.4708086      9992.4549      41973.539     -20985.339      8415.1715      67.458145      25027.414      40.261795    
+        40   3.312268      -4.9802484      0.010400667    0.45076258     0              0              0.46116325    -4.4697189      21565.307     -11602.414      65186.215      10476.902     -83.374203     -33222.094     -64.700001    
+        50   4.3187397     -4.8535614      0.0060313545   0.31244652     0              0              0.31847788    -4.4707168      11344.244      45839.35      -21073.749      8438.8954      73.345039      29422.636      43.897876    
+        60   4.9127902     -5.0035271      0.0070589202   0.45246538     0              0              0.4595243     -4.4707824      6529.9354     -37107.891      46740.24       9015.2973     -90.41111      -34402.095     -53.57079     
+        70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
+        80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
+        90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
+       100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
+Loop time of 0.00554871 on 1 procs for 100 steps with 6 atoms
+
+Performance: 1557.118 ns/day, 0.015 hours/ns, 18022.197 timesteps/s
+98.4% CPU use with 1 MPI tasks x no OpenMP threads
+
+HIPPO timing breakdown:
+  Init    time: 0.000115545    2.34%
+  Repulse time: 0.000625219   12.67%
+  Disp    time: 0.000296056    6.00%
+  Mpole   time: 0.000954451   19.35%
+  Induce  time: 0.00169706    34.40%
+  Polar   time: 0.001079      21.87%
+  Qxfer   time: 0.000160858    3.26%
+  Total   time: 0.0049333   
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0049642  | 0.0049642  | 0.0049642  |   0.0 | 89.47
+Bond    | 8.7687e-05 | 8.7687e-05 | 8.7687e-05 |   0.0 |  1.58
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.8012e-05 | 1.8012e-05 | 1.8012e-05 |   0.0 |  0.32
+Output  | 0.00037567 | 0.00037567 | 0.00037567 |   0.0 |  6.77
+Modify  | 4.1717e-05 | 4.1717e-05 | 4.1717e-05 |   0.0 |  0.75
+Other   |            | 6.144e-05  |            |       |  1.11
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             15 ave          15 max          15 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.4 b/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.4
new file mode 100644
index 0000000000..cccd71a5d6
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_dimer.hippo.g++.4
@@ -0,0 +1,151 @@
+LAMMPS (23 Jun 2022)
+# water dimer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_dimer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-1.463996 -0.756549 -0.009705) to (0.933234 0.75612 2.935934)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  6 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  4 bonds
+  reading angles ...
+  2 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.008 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_dimer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+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 = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
+  HIPPO group count: 2
+Per MPI rank memory allocation (min/avg/max) = 47.91 | 48.04 | 48.18 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -5.0101954      0.025695395    0.51472748     0              0              0.54042288    -4.4697726     -11875.159     -38149.178      29162.678     -26638.977     -70.63422      -24614.614     -58.505595    
+        10   0.75132894    -4.7952077      0.028216017    0.28494196     0              0              0.31315798    -4.4708519     -13243.822      12661.254     -49613.657     -2923.1497      69.449413      29456.684      56.087663    
+        20   2.1716525     -5.0036265      0.011809223    0.48875837     0              0              0.50056759    -4.4706925      4371.5298     -22102.532      47044.297     -12243.648     -74.588915     -28903.762     -64.48154     
+        30   2.9930198     -4.8261906      0.0091463366   0.30162756     0              0              0.3107739     -4.4708086      9992.4549      41973.539     -20985.339      8415.1715      67.458145      25027.414      40.261795    
+        40   3.312268      -4.9802484      0.010400667    0.45076258     0              0              0.46116325    -4.4697189      21565.307     -11602.414      65186.215      10476.902     -83.374203     -33222.094     -64.700001    
+        50   4.3187397     -4.8535614      0.0060313545   0.31244652     0              0              0.31847788    -4.4707168      11344.244      45839.35      -21073.749      8438.8954      73.345039      29422.636      43.897876    
+        60   4.9127902     -5.0035271      0.0070589202   0.45246538     0              0              0.4595243     -4.4707824      6529.9354     -37107.891      46740.24       9015.2973     -90.41111      -34402.095     -53.57079     
+        70   5.3145827     -4.8748857      0.025797484    0.29875503     0              0              0.32455252    -4.4711244     -10208.876      26324.134     -49272.688     -8697.2875      84.479942      36185.667      57.000355    
+        80   3.8409793     -5.0262066      0.027669388    0.47104466     0              0              0.49871405    -4.4702464     -9777.1809     -52088.554      28053.855     -6033.4555     -94.607853     -44638.417     -59.108505    
+        90   3.0683704     -4.8369716      0.035455716    0.28466932     0              0              0.32012503    -4.4711155     -10626.245      31066.635     -49425.925     -14107.889      87.765958      34632.905      52.101981    
+       100   3.5262799     -4.9906817      0.016687539    0.45011301     0              0              0.46680055    -4.4713252      5216.7691     -34991.221      43883.163      6082.1058     -95.830393     -48645.129     -64.784334    
+Loop time of 0.0121417 on 4 procs for 100 steps with 6 atoms
+
+Performance: 711.596 ns/day, 0.034 hours/ns, 8236.062 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+HIPPO timing breakdown:
+  Init    time: 0.000597179    5.89%
+  Repulse time: 0.000498881    4.92%
+  Disp    time: 8.8931e-05     0.88%
+  Mpole   time: 0.000837487    8.26%
+  Induce  time: 0.00727381    71.77%
+  Polar   time: 0.000785393    7.75%
+  Qxfer   time: 4.87313e-05    0.48%
+  Total   time: 0.0101354   
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.010257   | 0.010374   | 0.01049    |   0.1 | 85.44
+Bond    | 1.2833e-05 | 4.7018e-05 | 8.6931e-05 |   0.0 |  0.39
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0006916  | 0.00076578 | 0.00092404 |   0.0 |  6.31
+Output  | 0.00040685 | 0.00049547 | 0.00057258 |   0.0 |  4.08
+Modify  | 3.3096e-05 | 3.6004e-05 | 4.4046e-05 |   0.0 |  0.30
+Other   |            | 0.0004238  |            |       |  3.49
+
+Nlocal:            1.5 ave           3 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost:            4.5 ave           6 max           3 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs:           3.75 ave          12 max           0 min
+Histogram: 2 0 1 0 0 0 0 0 0 1
+
+Total # of neighbors = 15
+Ave neighs/atom = 2.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.1 b/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.1
new file mode 100644
index 0000000000..ba9d7c5391
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.1
@@ -0,0 +1,146 @@
+LAMMPS (23 Jun 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+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 = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  AMOEBA group count: 6
+Per MPI rank memory allocation (min/avg/max) = 48.28 | 48.28 | 48.28 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
+        10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
+        20   15.149798     -48.177533      1.1130818      2.007499       0              0              3.1205807     -44.289255     -16468.855     -20150.975     -18596.629     -12107.083      885.52697      6320.1867      3064.949     
+        30   17.896968     -45.959274      0.54802739     0.19519937     0              0              0.74322676    -44.309141     -4749.0624     -9053.7792     -182.37209     -6721.7499     -2003.7641     -627.56998     -1658.1301    
+        40   16.203813     -46.840973      0.1371751      1.5793326      0              0              1.7165077     -44.303357      9267.4858      6108.7966      4116.4548      16028.336      380.03787      8468.0648      4492.3331    
+        50   11.584975     -45.166711      0.017120512    0.28622888     0              0              0.30334939    -44.276308      22189.511      21453.083      22339.471      21668.607      150.93139      1059.5253      200.0668     
+        60   10.002055     -45.994946      0.037889337    1.1987062      0              0              1.2365956     -44.251509      30944.004      35801.925      19832.696      36241.326      2042.3054      2320.5193      1660.0834    
+        70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
+        80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
+        90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
+       100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
+Loop time of 0.0418011 on 1 procs for 100 steps with 18 atoms
+
+Performance: 206.693 ns/day, 0.116 hours/ns, 2392.284 timesteps/s
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.000326312    0.80%
+  Hal     time: 0.0050371     12.28%
+  Mpole   time: 0.00454501    11.08%
+  Induce  time: 0.0200157     48.79%
+  Polar   time: 0.0110863     27.02%
+  Total   time: 0.0410272   
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.041065   | 0.041065   | 0.041065   |   0.0 | 98.24
+Bond    | 0.00019979 | 0.00019979 | 0.00019979 |   0.0 |  0.48
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.5617e-05 | 1.5617e-05 | 1.5617e-05 |   0.0 |  0.04
+Output  | 0.00037937 | 0.00037937 | 0.00037937 |   0.0 |  0.91
+Modify  | 6.5901e-05 | 6.5901e-05 | 6.5901e-05 |   0.0 |  0.16
+Other   |            | 7.527e-05  |            |       |  0.18
+
+Nlocal:             18 ave          18 max          18 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            153 ave         153 max         153 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.4 b/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.4
new file mode 100644
index 0000000000..1cbc7797e9
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_hexamer.amoeba.g++.4
@@ -0,0 +1,147 @@
+LAMMPS (23 Jun 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_hexamer.amoeba fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.008 seconds
+
+# force field
+
+pair_style      amoeba
+pair_coeff      * * amoeba_water.prm amoeba_water.key
+Reading potential file amoeba_water.prm with DATE: 2022-07-05
+Reading potential file amoeba_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+AMOEBA force field settings
+  hal: cut 10 taper 8 vscale 0 0 1 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 1 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+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 = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair amoeba, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
+  AMOEBA group count: 6
+Per MPI rank memory allocation (min/avg/max) = 48.3 | 48.3 | 48.3 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -48.469664      1.9820353      2.2499329      0              0              4.2319683     -44.237696     -26322.671     -28303.103     -27669.614     -22995.296      1312.6688      2624.8394      4042.0489    
+        10   6.3616471     -46.626437      1.7910812      0.25704063     0              0              2.0481218     -44.255947     -23813.06      -24671.886     -17167.34      -30208.043     -474.208       -8339.5934     -5278.359     
+        20   15.149798     -48.177533      1.1130818      2.007499       0              0              3.1205807     -44.289255     -16468.855     -20150.975     -18596.629     -12107.083      885.52697      6320.1867      3064.949     
+        30   17.896968     -45.959274      0.54802739     0.19519937     0              0              0.74322676    -44.309141     -4749.0624     -9053.7792     -182.37209     -6721.7499     -2003.7641     -627.56998     -1658.1301    
+        40   16.203813     -46.840973      0.1371751      1.5793326      0              0              1.7165077     -44.303357      9267.4858      6108.7966      4116.4548      16028.336      380.03787      8468.0648      4492.3331    
+        50   11.584975     -45.166711      0.017120512    0.28622888     0              0              0.30334939    -44.276308      22189.511      21453.083      22339.471      21668.607      150.93139      1059.5253      200.0668     
+        60   10.002055     -45.994946      0.037889337    1.1987062      0              0              1.2365956     -44.251509      30944.004      35801.925      19832.696      36241.326      2042.3054      2320.5193      1660.0834    
+        70   11.272241     -45.411622      0.07431614     0.51778317     0              0              0.59209931    -44.248316      32055.564      39306.193      30181.52       25601.501      1373.4778     -4501.0686     -2570.4767    
+        80   14.011502     -46.081444      0.089688317    1.006928       0              0              1.0966163     -44.274812      25661.838      38836.598      12603.734      24205.867     -867.36437     -4211.9639     -2820.6725    
+        90   17.659498     -46.247295      0.21744649     0.82687716     0              0              1.0443237     -44.308098      12101.207      19426.995      14142.311      1046.299      -2157.5418     -2141.2454     -2621.456     
+       100   17.630532     -46.788272      0.61811601     0.9654966      0              0              1.5836126     -44.311254     -4455.3587      3961.5737     -11554.095     -7458.8012     -3120.9771     -1532.1706     -1499.0117    
+Loop time of 0.0397428 on 4 procs for 100 steps with 18 atoms
+
+Performance: 217.398 ns/day, 0.110 hours/ns, 2516.180 timesteps/s
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+AMOEBA timing breakdown:
+  Init    time: 0.000772875    2.05%
+  Hal     time: 0.00114925     3.04%
+  Mpole   time: 0.00316129     8.37%
+  Induce  time: 0.0278156     73.61%
+  Polar   time: 0.0048762     12.90%
+  Total   time: 0.0377876   
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.03793    | 0.038002   | 0.038115   |   0.0 | 95.62
+Bond    | 6.3821e-05 | 8.0969e-05 | 9.9652e-05 |   0.0 |  0.20
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00067584 | 0.00085989 | 0.0009896  |   0.0 |  2.16
+Output  | 0.00035407 | 0.00040202 | 0.00051789 |   0.0 |  1.01
+Modify  | 3.6589e-05 | 4.0916e-05 | 4.417e-05  |   0.0 |  0.10
+Other   |            | 0.0003569  |            |       |  0.90
+
+Nlocal:            4.5 ave           6 max           3 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:           13.5 ave          15 max          12 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:          38.25 ave          77 max           9 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.1 b/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.1
new file mode 100644
index 0000000000..b94be8930b
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.1
@@ -0,0 +1,150 @@
+LAMMPS (23 Jun 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+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 = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  HIPPO group count: 6
+Per MPI rank memory allocation (min/avg/max) = 47.84 | 47.84 | 47.84 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
+        10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
+        20   20.237283     -46.772008      0.54762833     1.3835192      0              0              1.9311476     -43.815361     -10546.356     -10116.359     -17063.425     -6393.701      -1166.7608      4243.6327      3493.9596    
+        30   20.666374     -45.011106      0.086797459    0.071122604    0              0              0.15792006    -43.805943      13150.762      15882.022      10964.553      10630.278     -6754.7642     -432.29165     -3783.115     
+        40   10.639014     -45.430939      0.18926921     0.96410995     0              0              1.1533792     -43.738441      33402.664      41252.58       19726.586      38211.875     -6166.03        6081.5692      1815.7739    
+        50   10.992432     -44.741108      0.19575431     0.25851128     0              0              0.45426559    -43.729815      37696.923      41572.466      33299.43       37168.141     -3254.5134      2.9639226     -1017.3669    
+        60   19.748633     -45.461264      0.035287281    0.63217389     0              0              0.66746117    -43.793065      26212.839      28825.788      16048.096      31876.925      3504.5461      135.3505       420.28566    
+        70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
+        80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
+        90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
+       100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
+Loop time of 0.0384281 on 1 procs for 100 steps with 18 atoms
+
+Performance: 224.836 ns/day, 0.107 hours/ns, 2602.266 timesteps/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+HIPPO timing breakdown:
+  Init    time: 0.000296169    0.79%
+  Repulse time: 0.00605807    16.08%
+  Disp    time: 0.00222186     5.90%
+  Mpole   time: 0.00734879    19.51%
+  Induce  time: 0.0128126     34.02%
+  Polar   time: 0.00749189    19.89%
+  Qxfer   time: 0.00142542     3.78%
+  Total   time: 0.0376635   
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.037703   | 0.037703   | 0.037703   |   0.0 | 98.11
+Bond    | 0.00016755 | 0.00016755 | 0.00016755 |   0.0 |  0.44
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 2.4711e-05 | 2.4711e-05 | 2.4711e-05 |   0.0 |  0.06
+Output  | 0.00038288 | 0.00038288 | 0.00038288 |   0.0 |  1.00
+Modify  | 6.4863e-05 | 6.4863e-05 | 6.4863e-05 |   0.0 |  0.17
+Other   |            | 8.521e-05  |            |       |  0.22
+
+Nlocal:             18 ave          18 max          18 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:            153 ave         153 max         153 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.4 b/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.4
new file mode 100644
index 0000000000..aeb3bd7420
--- /dev/null
+++ b/examples/amoeba/log.7Jul22.water_hexamer.hippo.g++.4
@@ -0,0 +1,151 @@
+LAMMPS (23 Jun 2022)
+# water hexamer with AMOEBA or HIPPO
+
+units           real
+boundary        s s s
+
+atom_style      amoeba
+bond_style      class2
+angle_style     amoeba
+dihedral_style  none
+
+# per-atom properties required by AMOEBA or HIPPO
+
+fix             amtype all property/atom i_amtype ghost yes
+fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
+fix             extra2 all property/atom i_polaxe d2_xyzaxis 3
+
+# read data file
+
+read_data       data.water_hexamer.hippo fix amtype NULL "Tinker Types"
+Reading data file ...
+  orthogonal box = (-2.517835 -1.523041 -1.734766) to (2.675716 2.01883 2.220847)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  18 atoms
+  scanning bonds ...
+  2 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  12 bonds
+  reading angles ...
+  6 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.008 seconds
+
+# force field
+
+pair_style      hippo
+pair_coeff      * * hippo_water.prm hippo_water.key
+Reading potential file hippo_water.prm with DATE: 2022-07-05
+Reading potential file hippo_water.key with DATE: 2022-07-05
+
+special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0.5      0.5      0.5     
+  special bond factors coul:  0.5      0.5      0.5     
+     2 = max # of 1-2 neighbors
+     1 = max # of 1-3 neighbors
+     1 = max # of 1-4 neighbors
+     2 = max # of 1-5 neighbors
+     2 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+
+# thermo output
+
+compute         virial all pressure NULL virial
+
+thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]
+
+#dump            1 all custom 10 dump.water_hexamer id type x y z fx fy fz
+#dump_modify     1 sort id
+
+# dynamics
+
+fix             1 all nve
+
+thermo          10
+run             100
+HIPPO force field settings
+  repulsion: cut 10 taper 8 rscale 0 0 1 1
+  qxfer: cut 10 taper 8 mscale 0 0 0.4 1
+  dispersion: cut 10 aewald 0 dspscale 0 0 0.4 1
+  multipole: cut 10 aewald 0 mscale 0 0 0.4 1
+  polar: cut 10 aewald 0
+         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
+  precondition: cut 4.5
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+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 = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair hippo, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (../domain.cpp:970)
+  HIPPO group count: 6
+Per MPI rank memory allocation (min/avg/max) = 47.86 | 47.86 | 47.86 Mbytes
+   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
+         0   0             -47.362156      1.9820353      1.6634749      0              0              3.6455102     -43.716646     -34513.768     -42206.078     -31383.641     -29951.584      2850.1184      3579.9253      5768.3698    
+        10   11.52238      -45.959856      1.53397        0.085100522    0              0              1.6190706     -43.756903     -28644.676     -34867.94      -19324.955     -32842.522     -370.63233     -6452.0859     -4002.3535    
+        20   20.237283     -46.772008      0.54762833     1.3835192      0              0              1.9311476     -43.815361     -10546.356     -10116.359     -17063.425     -6393.701      -1166.7608      4243.6327      3493.9596    
+        30   20.666374     -45.011106      0.086797459    0.071122604    0              0              0.15792006    -43.805943      13150.762      15882.022      10964.553      10630.278     -6754.7642     -432.29165     -3783.115     
+        40   10.639014     -45.430939      0.18926921     0.96410995     0              0              1.1533792     -43.738441      33402.664      41252.58       19726.586      38211.875     -6166.03        6081.5692      1815.7739    
+        50   10.992432     -44.741108      0.19575431     0.25851128     0              0              0.45426559    -43.729815      37696.923      41572.466      33299.43       37168.141     -3254.5134      2.9639226     -1017.3669    
+        60   19.748633     -45.461264      0.035287281    0.63217389     0              0              0.66746117    -43.793065      26212.839      28825.788      16048.096      31876.925      3504.5461      135.3505       420.28566    
+        70   26.129957     -46.022729      0.30434543     0.56770169     0              0              0.87204711    -43.826579      3919.9866     -2755.6905      11500.428      517.54333      5626.9543     -2238.5786      86.305984    
+        80   17.768494     -46.309777      1.1680612      0.45551823     0              0              1.6235794     -43.785801     -18335.898     -22168.789     -14488.992     -20048.346      7343.173      -2646.2196     -2525.6625    
+        90   8.3822494     -47.063502      2.0182644      0.88875358     0              0              2.9070179     -43.731724     -33693.203     -43487.996     -15178.35      -43214.494      2412.6411      1993.0113      1780.7512    
+       100   8.6486333     -46.517402      1.9551958      0.38696887     0              0              2.3421647     -43.736979     -34734.97      -34372.659     -28372.146     -42286.799      226.18821      40.353457     -755.93912    
+Loop time of 0.0332539 on 4 procs for 100 steps with 18 atoms
+
+Performance: 259.819 ns/day, 0.092 hours/ns, 3007.165 timesteps/s
+99.4% CPU use with 4 MPI tasks x no OpenMP threads
+
+HIPPO timing breakdown:
+  Init    time: 0.000776397    2.52%
+  Repulse time: 0.00298646     9.69%
+  Disp    time: 0.000570048    1.85%
+  Mpole   time: 0.00370735    12.02%
+  Induce  time: 0.0186844     60.59%
+  Polar   time: 0.00372843    12.09%
+  Qxfer   time: 0.000377474    1.22%
+  Total   time: 0.0308356   
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.030832   | 0.031056   | 0.031379   |   0.1 | 93.39
+Bond    | 7.9467e-05 | 9.2634e-05 | 0.00010651 |   0.0 |  0.28
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00073586 | 0.0011119  | 0.001379   |   0.8 |  3.34
+Output  | 0.00045718 | 0.00052546 | 0.00061508 |   0.0 |  1.58
+Modify  | 3.7723e-05 | 5.1869e-05 | 6.5238e-05 |   0.0 |  0.16
+Other   |            | 0.000416   |            |       |  1.25
+
+Nlocal:            4.5 ave           6 max           3 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Nghost:           13.5 ave          15 max          12 min
+Histogram: 1 0 0 1 0 0 1 0 0 1
+Neighs:          38.25 ave          77 max           9 min
+Histogram: 2 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 153
+Ave neighs/atom = 8.5
+Ave special neighs/atom = 2
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/amoeba/ubiquitin.xyz b/examples/amoeba/ubiquitin.xyz
new file mode 100644
index 0000000000..95b82e9793
--- /dev/null
+++ b/examples/amoeba/ubiquitin.xyz
@@ -0,0 +1,9738 @@
+  9737  UBIQUITIN  (AMOEBA PROTEIN + 2835 WATERS)
+     1  N      9.963103    5.604761    0.008413   234     2     5     6     7
+     2  CA     9.595854    5.616857   -1.387669     8     1     3     8     9
+     3  C      8.190092    6.079015   -1.537478     9     2     4    20
+     4  O      7.228002    5.276741   -1.343729    11     3
+     5  H      9.248539    5.324856    0.671238   235     1
+     6  H     10.310756    6.543175    0.309331   235     1
+     7  H     10.709289    4.952168    0.170763   235     1
+     8  H     10.342605    6.385672   -1.876827    12     2
+     9  C      9.777424    4.134312   -1.928716   178     2    10    13    14
+    10  C      9.485635    3.817581   -3.412559   180     9    11    15    16
+    11  S     10.117567    2.116666   -3.905314   182    10    12
+    12  C      9.214556    1.102048   -2.698793   183    11    17    18    19
+    13  H      8.995937    3.481218   -1.313618   179     9
+    14  H     10.813555    3.756529   -1.729292   179     9
+    15  H     10.074410    4.479912   -4.109344   181    10
+    16  H      8.425285    3.844015   -3.623677   181    10
+    17  H      9.476005    1.466410   -1.683717   184    12
+    18  H      9.531462    0.065851   -2.728696   184    12
+    19  H      8.157703    1.221346   -2.837348   184    12
+    20  N      8.075651    7.407997   -1.589694     7     3    21    24
+    21  CA     6.846787    8.085212   -1.711474     8    20    22    25    26
+    22  C      6.189365    7.484141   -3.005186     9    21    23    37
+    23  O      6.734597    7.675309   -4.068223    11    22
+    24  HN     8.951370    7.929371   -1.808185    10    20
+    25  H      6.170991    7.786742   -0.821099    12    21
+    26  C      7.045430    9.684350   -1.731240   170    21    27    31    32
+    27  C      5.783147   10.543682   -1.755861   172    26    28    33    34
+    28  C      4.878227   10.489051   -3.011941   174    27    29    30
+    29  O      5.100354   11.293553   -3.954911   175    28
+    30  N      3.787647    9.697542   -2.965312   176    28    35    36
+    31  H      7.774130    9.919050   -2.476360   171    26
+    32  H      7.651586   10.027873   -0.831299   171    26
+    33  H      6.211664   11.592747   -1.874653   173    27
+    34  H      5.241990   10.447103   -0.794638   173    27
+    35  HN     3.649816    9.134508   -2.112027   177    30
+    36  HN     3.185263    9.534971   -3.811678   177    30
+    37  N      5.036494    6.768214   -2.882880     7    22    38    41
+    38  CA     4.174197    6.305367   -3.990075     8    37    39    42    43
+    39  C      2.728098    6.643573   -3.679890     9    38    40    56
+    40  O      2.485580    7.278505   -2.662964    11    39
+    41  HN     4.569007    6.922928   -2.037115    10    37
+    42  H      4.411152    6.930990   -4.873795    12    38
+    43  C      4.308955    4.772244   -4.223706    25    38    44    45    47
+    44  C      3.611944    3.837131   -3.115456    29    43    46    48    49
+    45  C      5.819814    4.327532   -4.394409    27    43    50    51    52
+    46  C      3.741844    2.375632   -3.462760    31    44    53    54    55
+    47  H      3.791883    4.511448   -5.208449    26    43
+    48  H      2.547744    4.084411   -3.073934    30    44
+    49  H      4.014866    4.138283   -2.115089    30    44
+    50  H      6.389594    4.495961   -3.449963    28    45
+    51  H      6.367709    4.976173   -5.128547    28    45
+    52  H      5.908880    3.195479   -4.756566    28    45
+    53  H      3.393827    2.185310   -4.536109    32    46
+    54  H      3.102312    1.694874   -2.887955    32    46
+    55  H      4.760146    2.000072   -3.426085    32    46
+    56  N      1.684147    6.367185   -4.575190     7    39    57    60
+    57  CA     0.304736    6.655628   -4.231748     8    56    58    61    62
+    58  C     -0.626185    5.414986   -4.519968     9    57    59    76
+    59  O     -0.188430    4.481000   -5.239972    11    58
+    60  HN     1.811341    5.682101   -5.345446    10    56
+    61  H      0.263980    6.686032   -3.118862    12    57
+    62  C     -0.297187    7.876289   -4.967331    64    57    63    69    70
+    63  C      0.656467    9.081574   -5.199077    66    62    64    65
+    64  C      1.564880    9.231158   -6.344247    67    63    66    71
+    65  C      0.518242   10.180719   -4.311011    67    63    67    72
+    66  C      2.254905   10.428397   -6.564398    69    64    68    73
+    67  C      1.266077   11.295338   -4.552651    69    65    68    74
+    68  C      2.142006   11.455092   -5.583064    71    66    67    75
+    69  H     -1.140556    8.280905   -4.296048    65    62
+    70  H     -0.810414    7.566064   -5.884866    65    62
+    71  H      1.670266    8.406033   -7.077975    68    64
+    72  H     -0.165699   10.178758   -3.490791    68    65
+    73  H      2.904650   10.539850   -7.451626    70    66
+    74  H      1.204400   12.095766   -3.710976    70    67
+    75  H      2.760015   12.463610   -5.750178    72    68
+    76  N     -1.919463    5.547799   -4.105657     7    58    77    80
+    77  CA    -3.045010    4.631011   -4.380927     8    76    78    81    82
+    78  C     -4.206191    5.442932   -4.923986     9    77    79    92
+    79  O     -4.727895    6.299647   -4.174539    11    78
+    80  HN    -2.189033    6.454364   -3.576690    10    76
+    81  H     -2.684685    3.831124   -5.207150    12    77
+    82  C     -3.444418    3.799031   -3.130661    15    77    83    84    85
+    83  C     -4.638073    2.796605   -3.426800    17    82    86    87    88
+    84  C     -2.172636    3.025555   -2.692910    17    82    89    90    91
+    85  H     -3.669812    4.518348   -2.290701    16    82
+    86  H     -4.428840    2.137544   -4.376863    18    83
+    87  H     -5.534299    3.436652   -3.543248    18    83
+    88  H     -4.789185    2.176325   -2.494354    18    83
+    89  H     -1.667617    3.522055   -1.846039    18    84
+    90  H     -1.416445    2.861139   -3.471806    18    84
+    91  H     -2.413054    1.986644   -2.328475    18    84
+    92  N     -4.550673    5.196731   -6.274871     7    78    93    96
+    93  CA    -5.820881    5.714130   -6.792896     8    92    94    97    98
+    94  C     -6.901797    4.657281   -6.559257     9    93    95   114
+    95  O     -6.707326    3.538748   -6.976520    11    94
+    96  HN    -4.247417    4.330282   -6.731623    10    92
+    97  H     -6.018895    6.628095   -6.157881    12    93
+    98  C     -5.786797    6.030910   -8.386430   185    93    99   103   104
+    99  C     -7.031253    6.879587   -8.916479   187    98   100   105   106
+   100  C     -6.946629    7.328107  -10.409836   189    99   101   107   108
+   101  C     -6.782582    6.224048  -11.537592   191   100   102   109   110
+   102  N     -6.791739    6.775547  -12.918869   193   101   111   112   113
+   103  H     -5.650656    5.119864   -8.896094   186    98
+   104  H     -4.894535    6.632893   -8.720825   186    98
+   105  H     -7.188700    7.743879   -8.218707   188    99
+   106  H     -7.899583    6.225721   -8.760371   188    99
+   107  H     -5.985957    7.986594  -10.510771   190   100
+   108  H     -7.792216    7.961266  -10.639952   190   100
+   109  H     -7.448325    5.332480  -11.448147   192   101
+   110  H     -5.800269    5.666745  -11.336805   192   101
+   111  HN    -5.991776    7.279636  -13.178670   194   102
+   112  HN    -7.621495    7.404931  -13.058222   194   102
+   113  HN    -6.983504    6.085979  -13.693073   194   102
+   114  N     -8.069363    5.037776   -5.939754     7    94   115   118
+   115  CA    -9.334342    4.259320   -5.870215    33   114   116   119   120
+   116  C    -10.106400    4.390027   -7.235984     9   115   117   128
+   117  O     -9.678872    5.138872   -8.064541    11   116
+   118  HN    -8.065341    5.988423   -5.484094    10   114
+   119  H     -9.057846    3.167719   -5.835950    12   115
+   120  C    -10.266512    4.660993   -4.660344    38   115   121   122   123
+   121  OH   -10.534149    6.114601   -4.706758    42   120   124
+   122  C     -9.745157    4.269631   -3.191928    40   120   125   126   127
+   123  H    -11.263017    4.131676   -4.781723    39   120
+   124  HO    -9.713871    6.599029   -4.391676    43   121
+   125  H     -9.116723    4.972749   -2.508566    41   122
+   126  H     -9.168034    3.361328   -3.330127    41   122
+   127  H    -10.522836    3.973872   -2.499829    41   122
+   128  N    -11.233860    3.687218   -7.306137     7   116   129   132
+   129  CA   -12.200193    3.653311   -8.374575     8   128   130   133   134
+   130  C    -13.220650    4.788154   -8.169599     9   129   131   147
+   131  O    -13.737841    5.372844   -9.165473    11   130
+   132  HN   -11.460538    2.988105   -6.540266    10   128
+   133  H    -11.637688    3.949136   -9.406377    12   129
+   134  C    -12.914543    2.186268   -8.423705    19   129   135   138   139
+   135  C    -12.050888    0.859767   -8.189045    21   134   136   137   140
+   136  C    -12.754212   -0.443223   -8.481524    23   135   141   142   143
+   137  C    -10.761720    0.854864   -8.962914    23   135   144   145   146
+   138  H    -13.378342    2.203311   -9.441391    20   134
+   139  H    -13.731396    2.273518   -7.697910    20   134
+   140  H    -11.784384    0.837730   -7.097584    22   135
+   141  H    -12.178199   -1.386252   -8.511713    24   136
+   142  H    -13.030296   -0.361584   -9.541647    24   136
+   143  H    -13.665537   -0.574300   -7.888432    24   136
+   144  H    -10.907312    0.853311  -10.020395    24   137
+   145  H    -10.166450   -0.087962   -8.625340    24   137
+   146  H    -10.131655    1.808766   -8.717686    24   137
+   147  N    -13.463568    5.196109   -6.936262     7   130   148   151
+   148  CA   -14.321525    6.337206   -6.640073    33   147   149   152   153
+   149  C    -13.602436    7.749411   -6.813046     9   148   150   161
+   150  O    -14.285287    8.753093   -7.068264    11   149
+   151  HN   -13.224563    4.686522   -6.108713    10   147
+   152  H    -15.116925    6.447123   -7.471724    12   148
+   153  C    -15.130805    6.126006   -5.300665    38   148   154   155   156
+   154  OH   -14.245708    5.884444   -4.246742    42   153   157
+   155  C    -16.085304    4.854769   -5.370470    40   153   158   159   160
+   156  H    -15.668029    7.073411   -5.139360    39   153
+   157  HO   -13.863528    6.745981   -4.031876    43   154
+   158  H    -16.931480    4.985645   -6.114646    41   155
+   159  H    -16.633409    4.776539   -4.392875    41   155
+   160  H    -15.447009    3.996959   -5.527187    41   155
+   161  N    -12.255780    7.804163   -6.773987     1   149   162   165
+   162  CA   -11.475822    9.029360   -6.961862     2   161   163   166   167
+   163  C    -10.482668    9.429993   -5.875126     3   162   164   168
+   164  O     -9.615012   10.212498   -6.150085     5   163
+   165  HN   -11.791631    6.946169   -6.476230     4   161
+   166  H    -10.849439    8.869550   -7.825758     6   162
+   167  H    -12.070294    9.912283   -7.089554     6   162
+   168  N    -10.710240    8.937450   -4.551265     7   163   169   172
+   169  CA    -9.795182    9.275190   -3.486218     8   168   170   173   174
+   170  C     -8.432503    8.733444   -3.903900     9   169   171   190
+   171  O     -8.256860    7.497941   -4.141932    11   170
+   172  HN   -11.613017    8.458729   -4.378865    10   168
+   173  H     -9.758201   10.415786   -3.586213    12   169
+   174  C    -10.207682    8.847560   -2.068515   185   169   175   179   180
+   175  C     -9.468868    9.640494   -0.969458   187   174   176   181   182
+   176  C     -9.960726   11.106750   -0.880514   189   175   177   183   184
+   177  C     -8.996147   11.882980    0.056845   191   176   178   185   186
+   178  N     -9.422979   13.246330    0.389189   193   177   187   188   189
+   179  H    -10.025076    7.711214   -1.993654   186   174
+   180  H    -11.260829    8.969143   -1.909413   186   174
+   181  H     -8.357381    9.561485   -1.037070   188   175
+   182  H     -9.831062    9.156523    0.052119   188   175
+   183  H    -10.951565   11.152527   -0.421834   190   176
+   184  H    -10.025528   11.645570   -1.861235   190   176
+   185  H     -7.996392   12.007902   -0.493686   192   177
+   186  H     -8.903714   11.241749    1.019391   192   177
+   187  HN    -9.372439   13.931515   -0.356496   194   178
+   188  HN    -8.869279   13.642636    1.216690   194   178
+   189  HN   -10.417962   13.346471    0.725918   194   178
+   190  N     -7.417712    9.626751   -3.887457     7   170   191   194
+   191  CA    -6.048686    9.319758   -4.265281    33   190   192   195   196
+   192  C     -5.195256    9.655954   -3.012996     9   191   193   204
+   193  O     -5.383682   10.790154   -2.469855    11   192
+   194  HN    -7.536192   10.638944   -3.603417    10   190
+   195  H     -5.899497    8.237555   -4.489940    12   191
+   196  C     -5.632346   10.139153   -5.558621    38   191   197   198   199
+   197  OH    -6.651850    9.845307   -6.610520    42   196   200
+   198  C     -4.307909    9.733791   -6.252541    40   196   201   202   203
+   199  H     -5.546957   11.240303   -5.391676    39   196
+   200  HO    -7.479446   10.239776   -6.352124    43   197
+   201  H     -4.057722   10.346459   -7.141293    41   198
+   202  H     -4.216816    8.651918   -6.414903    41   198
+   203  H     -3.513698    9.947681   -5.542599    41   198
+   204  N     -4.487761    8.698281   -2.479508     7   192   205   208
+   205  CA    -3.941682    8.719222   -1.101838     8   204   206   209   210
+   206  C     -2.471661    8.338585   -1.186861     9   205   207   223
+   207  O     -2.098577    7.337481   -1.795680    11   206
+   208  HN    -4.371107    7.734334   -2.775858    10   204
+   209  H     -3.985516    9.750968   -0.737465    12   205
+   210  C     -4.697768    7.852820   -0.064484    25   205   211   212   214
+   211  C     -4.708913    6.295035   -0.438982    29   210   213   215   216
+   212  C     -6.123205    8.316839    0.212195    27   210   217   218   219
+   213  C     -5.620903    5.382941    0.512646    31   211   220   221   222
+   214  H     -4.057362    7.911400    0.860642    26   210
+   215  H     -3.677285    5.838816   -0.381317    30   211
+   216  H     -5.097879    6.136516   -1.456773    30   211
+   217  H     -6.958332    8.061232   -0.486042    28   212
+   218  H     -6.120750    9.492014    0.254246    28   212
+   219  H     -6.463653    8.052122    1.235972    28   212
+   220  H     -6.708420    5.577546    0.309314    32   213
+   221  H     -5.353714    5.729677    1.560568    32   213
+   222  H     -5.449967    4.323238    0.397743    32   213
+   223  N     -1.597496    9.147378   -0.364603     7   206   224   227
+   224  CA    -0.135695    9.298656   -0.268971    33   223   225   228   229
+   225  C      0.407838    8.259131    0.762984     9   224   226   237
+   226  O     -0.125678    8.256398    1.864934    11   225
+   227  HN    -2.061490    9.698188    0.341812    10   223
+   228  H      0.291486    9.062300   -1.222284    12   224
+   229  C      0.359683   10.712136    0.203065    38   224   230   231   232
+   230  OH    -0.513535   11.802509   -0.157986    42   229   233
+   231  C      1.661404   11.100111   -0.496546    40   229   234   235   236
+   232  H      0.487415   10.613723    1.289529    39   229
+   233  HO    -0.894682   12.193680    0.613553    43   230
+   234  H      1.924560   12.095482   -0.170163    41   231
+   235  H      1.527624   11.126022   -1.612055    41   231
+   236  H      2.524096   10.406872   -0.273554    41   231
+   237  N      1.458638    7.533911    0.367476     7   225   238   241
+   238  CA     2.250809    6.653110    1.155065     8   237   239   242   243
+   239  C      3.767103    6.967571    0.917085     9   238   240   256
+   240  O      4.150469    7.414883   -0.134304    11   239
+   241  HN     1.800100    7.626011   -0.603649    10   237
+   242  H      1.984132    6.848652    2.199761    12   238
+   243  C      1.985932    5.208560    0.673411    19   238   244   247   248
+   244  C      0.499001    4.775460    0.950638    21   243   245   246   249
+   245  C      0.302449    3.382258    0.307039    23   244   250   251   252
+   246  C      0.318833    4.590905    2.467625    23   244   253   254   255
+   247  H      2.620352    4.479840    1.153057    20   243
+   248  H      2.170192    5.140748   -0.421262    20   243
+   249  H     -0.141837    5.460611    0.448133    22   244
+   250  H     -0.765868    3.158508    0.337643    24   245
+   251  H      0.881511    2.586559    0.876485    24   245
+   252  H      0.635114    3.382961   -0.727832    24   245
+   253  H      0.991181    3.809378    2.860913    24   246
+   254  H     -0.810422    4.305406    2.724253    24   246
+   255  H      0.495432    5.527245    3.085307    24   246
+   256  N      4.493868    6.668739    2.051013     7   239   257   260
+   257  CA     5.977452    6.826187    2.081574     8   256   258   261   262
+   258  C      6.574479    5.473810    2.542943     9   257   259   271
+   259  O      7.539223    5.437653    3.331859    11   258
+   260  HN     4.101906    6.335458    2.916399    10   256
+   261  H      6.354091    6.853748    1.027532    12   257
+   262  C      6.470006    8.005228    2.962480   156   257   263   267   268
+   263  C      6.523156    9.385148    2.265263   158   262   264   269   270
+   264  C      6.660389   10.531119    3.176475   160   263   265   266
+   265  O      7.818717   10.946737    3.494784   161   264
+   266  O      5.641727   11.057335    3.676704   161   264
+   267  H      7.426538    7.872313    3.417016   157   262
+   268  H      5.818378    7.862045    3.841666   157   262
+   269  H      5.562369    9.490953    1.596644   159   263
+   270  H      7.296811    9.382149    1.478494   159   263
+   271  N      6.080956    4.317668    2.172588     7   258   272   275
+   272  CA     6.395184    2.914756    2.360428     8   271   273   276   277
+   273  C      7.756330    2.626277    1.796235     9   272   274   287
+   274  O      8.336336    3.369371    0.946953    11   273
+   275  HN     5.286582    4.431259    1.580017    10   271
+   276  H      6.544551    2.775770    3.450173    12   272
+   277  C      5.254270    2.029334    1.828047    15   272   278   279   280
+   278  C      3.855516    2.115298    2.663831    17   277   281   282   283
+   279  C      4.878513    2.275077    0.297641    17   277   284   285   286
+   280  H      5.659978    0.937168    1.997214    16   277
+   281  H      3.988977    1.632132    3.721066    18   278
+   282  H      3.154094    1.488836    2.202125    18   278
+   283  H      3.518024    3.208135    2.707458    18   278
+   284  H      4.391723    3.244259    0.119355    18   279
+   285  H      4.197460    1.515591   -0.214541    18   279
+   286  H      5.820024    2.281294   -0.232189    18   279
+   287  N      8.439412    1.532076    2.306730     7   273   288   291
+   288  CA     9.766718    1.104522    1.810124     8   287   289   292   293
+   289  C      9.609640   -0.146333    0.921245     9   288   290   302
+   290  O      8.595667   -0.823014    1.060066    11   289
+   291  HN     7.906057    0.817610    2.769235    10   287
+   292  H     10.402589    1.878772    1.340853    12   288
+   293  C     10.623245    0.647963    3.024596   156   288   294   298   299
+   294  C     11.099332    1.681203    4.040791   158   293   295   300   301
+   295  C     12.471923    2.276164    3.591284   160   294   296   297
+   296  O     13.467460    1.635754    4.022756   161   295
+   297  O     12.447093    3.241865    2.732975   161   295
+   298  H     11.464087    0.045385    2.632771   157   293
+   299  H     10.035308   -0.165388    3.606999   157   293
+   300  H     11.283249    1.117646    5.042705   159   294
+   301  H     10.341030    2.493195    4.310498   159   294
+   302  N     10.649425   -0.442448    0.039711    53   289   303   309
+   303  CA    10.721650   -1.691625   -0.719097    54   302   304   306   307
+   304  C     10.688929   -3.019270    0.171469    55   303   305   316
+   305  O     10.136780   -4.017164   -0.258017    56   304
+   306  H      9.824725   -1.703322   -1.331408    57   303
+   307  C     12.047830   -1.730137   -1.583772    58   303   308   310   311
+   308  C     12.438841   -0.254934   -1.430560    60   307   309   312   313
+   309  C     11.880473    0.342410   -0.130781    62   302   308   314   315
+   310  H     11.910217   -2.011767   -2.680814    59   307
+   311  H     12.740874   -2.453727   -1.101295    59   307
+   312  H     12.084519    0.391154   -2.320456    61   308
+   313  H     13.550172   -0.165266   -1.345695    61   308
+   314  H     11.730541    1.403440   -0.268593    63   309
+   315  H     12.568702    0.262680    0.684216    63   309
+   316  N     11.185418   -2.821488    1.401909     7   304   317   320
+   317  CA    11.478487   -3.819995    2.417066    33   316   318   321   322
+   318  C     10.240507   -4.133695    3.340195     9   317   319   327
+   319  O     10.437807   -4.944657    4.272068    11   318
+   320  HN    11.675553   -1.939666    1.629182    10   316
+   321  H     11.715305   -4.763029    1.892686    12   317
+   322  C     12.726302   -3.441835    3.258589    34   317   323   324   325
+   323  OH    12.588509   -2.169159    3.871288    36   322   326
+   324  H     13.594515   -3.465914    2.619460    35   322
+   325  H     12.919669   -4.225010    4.041833    35   322
+   326  HO    11.928461   -2.056942    4.572136    37   323
+   327  N      8.989610   -3.538327    3.147788     7   318   328   331
+   328  CA     7.780090   -3.809839    3.903153     8   327   329   332   333
+   329  C      6.830692   -4.723128    3.182411     9   328   330   339
+   330  O      6.843975   -4.931536    1.971249    11   329
+   331  HN     8.790490   -2.959432    2.207143    10   327
+   332  H      8.112743   -4.402734    4.754275    12   328
+   333  C      7.007696   -2.493713    4.325713   140   328   334   337   338
+   334  C      7.757815   -1.793205    5.421557   142   333   335   336
+   335  O      8.301432   -0.683792    5.213313   143   334
+   336  O      8.105449   -2.430264    6.467845   143   334
+   337  H      6.015719   -2.736995    4.787540   141   333
+   338  H      6.870322   -1.705199    3.554568   141   333
+   339  N      5.911537   -5.420074    3.889645     7   329   340   343
+   340  CA     4.985368   -6.339027    3.207488    33   339   341   344   345
+   341  C      3.791981   -5.460118    2.675447     9   340   342   353
+   342  O      3.602436   -4.262217    3.058351    11   341
+   343  HN     5.945002   -5.355465    4.936544    10   339
+   344  H      5.522096   -6.871961    2.401608    12   340
+   345  C      4.403843   -7.437211    4.151447    38   340   346   347   348
+   346  OH     3.984983   -6.837474    5.417872    42   345   349
+   347  C      5.484751   -8.435266    4.460478    40   345   350   351   352
+   348  H      3.543374   -7.871125    3.610585    39   345
+   349  HO     3.626750   -7.635311    5.866975    43   346
+   350  H      5.852794   -8.923165    3.576288    41   347
+   351  H      5.092476   -9.235700    5.230406    41   347
+   352  H      6.347457   -8.009387    5.033245    41   347
+   353  N      3.001520   -6.091562    1.873663     7   341   354   357
+   354  CA     1.770212   -5.563203    1.356920     8   353   355   358   359
+   355  C      0.721356   -5.331197    2.570590     9   354   356   372
+   356  O     -0.022158   -4.354859    2.639919    11   355
+   357  HN     3.312873   -6.951353    1.400664    10   353
+   358  H      2.050592   -4.577254    0.922928    12   354
+   359  C      1.071972   -6.339450    0.158527    25   354   360   361   363
+   360  C      1.737761   -5.960287   -1.242592    29   359   362   364   365
+   361  C     -0.457848   -6.189077    0.133627    27   359   366   367   368
+   362  C      3.239275   -5.961276   -1.280042    31   360   369   370   371
+   363  H      1.324741   -7.458613    0.269568    26   359
+   364  H      1.479259   -4.859796   -1.271486    30   360
+   365  H      1.361220   -6.531125   -2.132946    30   360
+   366  H     -0.903041   -6.854230   -0.657366    28   361
+   367  H     -0.782418   -5.132849   -0.071473    28   361
+   368  H     -0.922422   -6.573767    1.109124    28   361
+   369  H      3.570026   -6.965706   -1.066579    32   362
+   370  H      3.783014   -5.330759   -0.595789    32   362
+   371  H      3.656696   -5.782972   -2.272787    32   362
+   372  N      0.712989   -6.304521    3.584311     7   355   373   376
+   373  CA     0.052790   -6.261661    4.839148     8   372   374   377   378
+   374  C      0.191347   -4.895606    5.488007     9   373   375   387
+   375  O     -0.836031   -4.209177    5.761481    11   374
+   376  HN     1.234822   -7.176952    3.358561    10   372
+   377  H     -1.022887   -6.329021    4.691721    12   373
+   378  C      0.463881   -7.420468    5.813551   156   373   379   383   384
+   379  C     -0.181732   -7.570702    7.165576   158   378   380   385   386
+   380  C      0.007120   -6.414258    8.102713   160   379   381   382
+   381  O     -0.893307   -5.557057    8.345423   161   380
+   382  O      1.071916   -6.451342    8.739901   161   380
+   383  H      1.565739   -7.379644    5.945185   157   378
+   384  H      0.280894   -8.335875    5.233490   157   378
+   385  H      0.223173   -8.515314    7.648734   159   379
+   386  H     -1.278836   -7.754581    6.974807   159   379
+   387  N      1.506487   -4.494779    5.655260     7   374   388   391
+   388  CA     2.024384   -3.272083    6.150972     8   387   389   392   393
+   389  C      1.585880   -2.044887    5.407014     9   388   390   401
+   390  O      1.072089   -1.054656    5.937784    11   389
+   391  HN     2.247022   -5.169015    5.381363    10   387
+   392  H      1.726295   -3.077017    7.202284    12   388
+   393  C      3.519486   -3.297907    6.249706   150   388   394   397   398
+   394  C      4.110165   -2.209620    7.106417   152   393   395   396
+   395  O      4.558866   -1.206675    6.574355   153   394
+   396  N      3.975447   -2.353795    8.429417   154   394   399   400
+   397  H      3.926527   -3.312701    5.199577   151   393
+   398  H      3.906987   -4.290859    6.729019   151   393
+   399  HN     3.351621   -3.100412    8.835262   155   396
+   400  HN     4.250233   -1.572327    9.095945   155   396
+   401  N      1.646215   -2.106555    3.995169     7   389   402   405
+   402  CA     0.960547   -1.056203    3.144271     8   401   403   406   407
+   403  C     -0.585323   -0.906494    3.471384     9   402   404   417
+   404  O     -1.001272    0.221409    3.639638    11   403
+   405  HN     2.076586   -2.917444    3.633085    10   401
+   406  H      1.398083   -0.037330    3.348893    12   402
+   407  C      1.148406   -1.421290    1.565953    15   402   408   409   410
+   408  C      0.469253   -0.291141    0.677094    17   407   411   412   413
+   409  C      2.652804   -1.432319    1.256255    17   407   414   415   416
+   410  H      0.776571   -2.470203    1.403081    16   407
+   411  H     -0.604778   -0.059927    0.825468    18   408
+   412  H      0.696071   -0.403531   -0.364402    18   408
+   413  H      0.904174    0.691668    0.985463    18   408
+   414  H      2.642691   -1.597766    0.131660    18   409
+   415  H      3.137894   -2.381059    1.586216    18   409
+   416  H      3.298051   -0.632131    1.598249    18   409
+   417  N     -1.305966   -1.988607    3.652565     7   403   418   421
+   418  CA    -2.689415   -1.960736    4.065894     8   417   419   422   423
+   419  C     -2.947986   -1.384388    5.464246     9   418   420   439
+   420  O     -3.956927   -0.687209    5.701440    11   419
+   421  HN    -0.971106   -2.849328    3.302467    10   417
+   422  H     -3.296900   -1.262385    3.382761    12   418
+   423  C     -3.427836   -3.412377    3.961933   185   418   424   428   429
+   424  C     -3.574171   -3.928612    2.505721   187   423   425   430   431
+   425  C     -3.982306   -5.479470    2.370643   189   424   426   432   433
+   426  C     -4.137753   -5.916145    0.907307   191   425   427   434   435
+   427  N     -4.842456   -7.207476    0.671588   193   426   436   437   438
+   428  H     -4.389394   -3.425752    4.550163   186   423
+   429  H     -2.806920   -4.163717    4.552623   186   423
+   430  H     -2.578225   -3.744348    2.022778   188   424
+   431  H     -4.131610   -3.317335    1.794895   188   424
+   432  H     -4.944670   -5.685367    2.884988   190   425
+   433  H     -3.219699   -6.072549    2.922384   190   425
+   434  H     -3.220948   -5.866340    0.240386   192   426
+   435  H     -4.886137   -5.224022    0.371600   192   426
+   436  HN    -4.398637   -8.010724    1.108282   194   427
+   437  HN    -4.689919   -7.536305   -0.283243   194   427
+   438  HN    -5.789366   -7.298894    0.961468   194   427
+   439  N     -1.966539   -1.653932    6.352370     7   419   440   443
+   440  CA    -1.877059   -1.184384    7.700740     8   439   441   444   445
+   441  C     -1.810243    0.352689    7.772527     9   440   442   449
+   442  O     -2.478130    1.012858    8.630055    11   441
+   443  HN    -1.296883   -2.342673    6.065841    10   439
+   444  H     -2.903503   -1.425619    8.306499    12   440
+   445  C     -0.719870   -1.906634    8.460693    13   440   446   447   448
+   446  H     -0.392867   -1.394748    9.399750    14   445
+   447  H      0.201561   -1.700787    7.931161    14   445
+   448  H     -0.824494   -3.016135    8.415257    14   445
+   449  N     -1.014819    0.884949    6.873831     7   441   450   453
+   450  CA    -0.928004    2.359933    6.752150     8   449   451   454   455
+   451  C     -2.242871    3.020975    6.141860     9   450   452   471
+   452  O     -2.667293    4.165871    6.497798    11   451
+   453  HN    -0.255487    0.266534    6.475305    10   449
+   454  H     -0.709751    2.767594    7.790539    12   450
+   455  C      0.185451    2.818592    5.731872   185   450   456   460   461
+   456  C      1.718082    2.368933    6.157097   187   455   457   462   463
+   457  C      1.976397    2.630036    7.634372   189   456   458   464   465
+   458  C      3.272626    1.811866    8.042755   191   457   459   466   467
+   459  N      3.783277    2.119562    9.341763   193   458   468   469   470
+   460  H      0.173809    4.017727    5.824418   186   455
+   461  H     -0.110843    2.644975    4.655738   186   455
+   462  H      2.436177    2.906087    5.459782   188   456
+   463  H      1.767963    1.228903    6.013437   188   456
+   464  H      1.214734    2.413689    8.372810   190   457
+   465  H      2.023085    3.725792    7.759055   190   457
+   466  H      4.113891    1.884123    7.336520   192   458
+   467  H      2.915132    0.727469    8.065927   192   458
+   468  HN     3.879659    1.332383    9.938486   194   459
+   469  HN     3.292027    2.768104    9.893226   194   459
+   470  HN     4.657654    2.620898    9.415395   194   459
+   471  N     -2.951323    2.325118    5.282730     7   451   472   475
+   472  CA    -4.325905    2.722744    4.841568     8   471   473   476   477
+   473  C     -5.448579    2.576087    5.910067     9   472   474   490
+   474  O     -6.209518    3.521045    6.095847    11   473
+   475  HN    -2.521898    1.551084    4.791650    10   471
+   476  H     -4.313051    3.829830    4.708638    12   472
+   477  C     -4.631289    2.056947    3.491556    25   472   478   479   481
+   478  C     -3.597982    2.356462    2.341899    29   477   480   482   483
+   479  C     -6.057287    2.415036    2.978562    27   477   484   485   486
+   480  C     -3.795503    1.412901    1.156511    31   478   487   488   489
+   481  H     -4.671054    0.937191    3.752299    26   477
+   482  H     -2.607674    2.121882    2.680974    30   478
+   483  H     -3.588639    3.467984    2.067654    30   478
+   484  H     -6.778277    2.127584    3.784506    28   479
+   485  H     -6.408690    1.672558    2.286363    28   479
+   486  H     -6.257305    3.445522    2.543283    28   479
+   487  H     -2.827681    1.370598    0.452926    32   480
+   488  H     -4.701905    1.709692    0.600596    32   480
+   489  H     -3.968868    0.353877    1.535108    32   480
+   490  N     -5.427736    1.517434    6.772139     7   473   491   494
+   491  CA    -6.281638    1.417159    7.917235     8   490   492   495   496
+   492  C     -6.135061    2.619316    8.825463     9   491   493   507
+   493  O     -7.083993    3.050483    9.468967    11   492
+   494  HN    -4.778187    0.710522    6.592937    10   490
+   495  H     -7.347518    1.392997    7.523591    12   491
+   496  C     -5.911289    0.089334    8.730160   170   491   497   501   502
+   497  C     -6.704804   -0.165892   10.024245   172   496   498   503   504
+   498  C     -8.207420    0.060746    9.966819   174   497   499   500
+   499  O     -8.766731    0.511631   10.987813   175   498
+   500  N     -8.851167   -0.577098    8.977765   176   498   505   506
+   501  H     -4.871800    0.035639    8.932959   171   496
+   502  H     -6.099650   -0.797867    8.002499   171   496
+   503  H     -6.379603    0.602172   10.795373   173   497
+   504  H     -6.514059   -1.228415   10.339368   173   497
+   505  HN    -8.316985   -1.014678    8.258816   177   500
+   506  HN    -9.833090   -0.545963    8.919578   177   500
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+   755  N     -1.585886   -7.303614  -11.606121     7   750   756   759
+   756  CA    -1.141926   -8.330961  -10.575659     8   755   757   760   761
+   757  C     -1.714720   -8.146916   -9.185538     9   756   758   777
+   758  O     -1.663641   -7.016934   -8.671236    11   757
+   759  HN    -0.991604   -6.486688  -11.627949    10   755
+   760  H     -1.432507   -9.342075  -10.930403    12   756
+   761  C      0.441949   -8.242663  -10.513047   185   756   762   766   767
+   762  C      1.115895   -8.804397  -11.798957   187   761   763   768   769
+   763  C      2.659392   -8.559556  -11.862927   189   762   764   770   771
+   764  C      3.525297   -9.477008  -11.044076   191   763   765   772   773
+   765  N      4.928913   -9.126450  -11.049928   193   764   774   775   776
+   766  H      0.930008   -8.793558   -9.704840   186   761
+   767  H      0.820281   -7.154573  -10.383627   186   761
+   768  H      0.726808   -8.346899  -12.740661   188   762
+   769  H      0.816642   -9.905594  -11.898832   188   762
+   770  H      2.766554   -7.492314  -11.630235   190   763
+   771  H      2.990272   -8.709413  -12.938787   190   763
+   772  H      3.480243  -10.547229  -11.281436   192   764
+   773  H      3.142144   -9.394311   -9.993141   192   764
+   774  HN     5.380243   -9.145878  -11.941964   194   765
+   775  HN     5.445854   -9.749951  -10.436478   194   765
+   776  HN     5.117208   -8.202842  -10.744769   194   765
+   777  N     -2.261410   -9.249088   -8.588259     7   757   778   781
+   778  CA    -2.615396   -9.233499   -7.225533     8   777   779   782   783
+   779  C     -1.335567   -8.948793   -6.438233     9   778   780   794
+   780  O     -0.279868   -9.480653   -6.690356    11   779
+   781  HN    -2.255352  -10.169786   -9.074177    10   777
+   782  H     -3.334713   -8.420685   -7.023961    12   778
+   783  C     -3.251131  -10.563774   -6.767452   170   778   784   788   789
+   784  C     -4.535149  -10.474262   -6.008036   172   783   785   790   791
+   785  C     -4.398618   -9.939824   -4.513090   174   784   786   787
+   786  O     -5.077126   -8.969050   -4.171499   175   785
+   787  N     -3.545204  -10.582628   -3.678241   176   785   792   793
+   788  H     -2.536808  -11.208918   -6.196239   171   783
+   789  H     -3.428126  -11.121298   -7.678818   171   783
+   790  H     -4.970296  -11.490264   -5.897297   173   784
+   791  H     -5.221487   -9.801148   -6.555491   173   784
+   792  HN    -3.257694  -11.568395   -3.807768   177   787
+   793  HN    -3.345020  -10.122941   -2.746863   177   787
+   794  N     -1.450039   -8.014788   -5.496898     7   779   795   798
+   795  CA    -0.421843   -7.645217   -4.599782     8   794   796   799   800
+   796  C     -0.664467   -8.314648   -3.266854     9   795   797   813
+   797  O     -1.615751   -8.129338   -2.521866    11   796
+   798  HN    -2.373522   -7.541372   -5.361698    10   794
+   799  H      0.525104   -7.914594   -5.012102    12   795
+   800  C     -0.361457   -6.082978   -4.502645    19   795   801   804   805
+   801  C      0.013954   -5.455430   -5.851982    21   800   802   803   806
+   802  C      0.049019   -3.957376   -5.617040    23   801   807   808   809
+   803  C      1.428022   -5.979157   -6.227374    23   801   810   811   812
+   804  H      0.435555   -5.929917   -3.703749    20   800
+   805  H     -1.370222   -5.613724   -4.112042    20   800
+   806  H     -0.783872   -5.696630   -6.601592    22   801
+   807  H     -0.918682   -3.670337   -5.057847    24   802
+   808  H     -0.051016   -3.481788   -6.645675    24   802
+   809  H      0.927863   -3.578685   -5.148034    24   802
+   810  H      1.304895   -7.011135   -6.510945    24   803
+   811  H      2.256941   -6.075607   -5.425529    24   803
+   812  H      1.836340   -5.473788   -7.076509    24   803
+   813  N      0.008587   -9.534155   -3.176981     7   796   814   817
+   814  CA    -0.164006  -10.610017   -2.276861     8   813   815   818   819
+   815  C      0.455793  -10.123372   -0.937523     9   814   816   828
+   816  O      1.609433   -9.732719   -0.855349    11   815
+   817  HN     0.661532   -9.822276   -3.993714    10   813
+   818  H     -1.244755  -10.767542   -2.035039    12   814
+   819  C      0.574437  -11.905679   -2.866050   156   814   820   824   825
+   820  C      0.334302  -13.196441   -2.052243   158   819   821   826   827
+   821  C      0.695999  -13.209957   -0.547494   160   820   822   823
+   822  O     -0.264686  -13.183024    0.298109   161   821
+   823  O      1.910632  -13.459361   -0.183932   161   821
+   824  H      1.710862  -11.775851   -2.827976   157   819
+   825  H      0.358791  -11.917380   -3.993445   157   819
+   826  H      0.882365  -13.997962   -2.620937   159   820
+   827  H     -0.759904  -13.530227   -2.138213   159   820
+   828  N     -0.357453  -10.118381    0.156881     7   815   829   832
+   829  CA    -0.126858   -9.579761    1.459753     8   828   830   833   834
+   830  C      1.210865   -9.885856    2.201894     9   829   831   840
+   831  O      1.578355   -9.098965    3.087348    11   830
+   832  HN    -1.314386  -10.278297   -0.048400    10   828
+   833  H     -0.027285   -8.417312    1.375403    12   829
+   834  C     -1.323443   -9.874534    2.428279   140   829   835   838   839
+   835  C     -2.796658   -9.594191    2.040205   142   834   836   837
+   836  O     -3.598938   -8.858694    2.747148   143   835
+   837  O     -3.069275   -9.875155    0.835441   143   835
+   838  H     -1.081085   -9.350501    3.331576   141   834
+   839  H     -1.329114  -10.904878    2.757681   141   834
+   840  N      1.774130  -11.086092    1.992881     1   830   841   844
+   841  CA     2.994120  -11.545091    2.708587     2   840   842   845   846
+   842  C      4.377665  -11.351494    1.943197     3   841   843   847
+   843  O      5.433148  -11.274449    2.624196     5   842
+   844  HN     1.231410  -11.794245    1.490134     4   840
+   845  H      3.087086  -10.934376    3.717487     6   841
+   846  H      2.994182  -12.632411    2.994368     6   841
+   847  N      4.334836  -11.180015    0.643592     7   842   848   851
+   848  CA     5.298784  -10.617673   -0.256284     8   847   849   852   853
+   849  C      5.545436   -9.161422    0.121481     9   848   850   871
+   850  O      4.681756   -8.523001    0.675460    11   849
+   851  HN     3.389098  -11.194600    0.224796    10   847
+   852  H      6.302556  -11.051188   -0.027697    12   848
+   853  C      4.842303  -10.729803   -1.752153   205   848   854   860   861
+   854  C      4.713323  -12.135756   -2.446341   207   853   855   862   863
+   855  C      5.630639  -13.213151   -1.906582   209   854   856   864   865
+   856  N      5.284941  -13.736409   -0.601898   211   855   857   866
+   857  C      6.075566  -13.904284    0.492928   213   856   858   859
+   858  N      7.378324  -13.682239    0.392183   214   857   867   868
+   859  N      5.537046  -14.223213    1.666359   214   857   869   870
+   860  H      5.533031  -10.123030   -2.400529   206   853
+   861  H      3.921522  -10.207566   -1.834451   206   853
+   862  H      4.892154  -12.013932   -3.582693   208   854
+   863  H      3.646766  -12.426728   -2.380513   208   854
+   864  H      6.696275  -12.970967   -1.977244   210   855
+   865  H      5.489916  -14.113101   -2.629388   210   855
+   866  HN     4.272537  -13.863270   -0.494816   212   856
+   867  HN     7.985377  -13.700052   -0.424821   215   858
+   868  HN     7.940470  -13.667672    1.245648   215   858
+   869  HN     4.531855  -14.502228    1.787659   215   859
+   870  HN     6.101298  -14.389973    2.557369   215   859
+   871  N      6.795959   -8.709417   -0.229618     7   849   872   875
+   872  CA     7.151484   -7.314826   -0.044504    33   871   873   876   877
+   873  C      6.772152   -6.618863   -1.344791     9   872   874   885
+   874  O      6.491580   -7.195037   -2.353138    11   873
+   875  HN     7.318576   -9.171415   -1.002843    10   871
+   876  H      6.525833   -6.859535    0.829338    12   872
+   877  C      8.635451   -7.121669    0.159249    38   872   878   879   880
+   878  OH     9.319110   -7.714935   -0.864105    42   877   881
+   879  C      9.122393   -7.761915    1.542275    40   877   882   883   884
+   880  H      8.861381   -6.006942    0.177513    39   877
+   881  HO    10.194312   -7.422946   -0.650194    43   878
+   882  H     10.121810   -7.432113    1.729501    41   879
+   883  H      9.135396   -8.869565    1.459149    41   879
+   884  H      8.446951   -7.382073    2.362364    41   879
+   885  N      6.963090   -5.264591   -1.254451     7   873   886   889
+   886  CA     6.942143   -4.382454   -2.396821     8   885   887   890   891
+   887  C      8.032255   -4.727919   -3.355290     9   886   888   904
+   888  O      7.874094   -4.700903   -4.606280    11   887
+   889  HN     7.090170   -4.902090   -0.328807    10   885
+   890  H      6.016462   -4.502766   -2.986232    12   886
+   891  C      7.011823   -2.893701   -1.884788    19   886   892   895   896
+   892  C      5.619258   -2.371640   -1.146601    21   891   893   894   897
+   893  C      5.747407   -0.832171   -0.836537    23   892   898   899   900
+   894  C      4.304852   -2.632042   -1.932473    23   892   901   902   903
+   895  H      7.232530   -2.302129   -2.742395    20   891
+   896  H      7.918264   -2.789406   -1.123344    20   891
+   897  H      5.453202   -2.916654   -0.186086    22   892
+   898  H      4.887008   -0.456110   -0.323416    24   893
+   899  H      5.896335   -0.152245   -1.791542    24   893
+   900  H      6.670665   -0.673450   -0.254409    24   893
+   901  H      4.181643   -2.082693   -2.916672    24   894
+   902  H      3.442444   -2.383879   -1.330292    24   894
+   903  H      4.282395   -3.716052   -2.117091    24   894
+   904  N      9.237825   -5.055680   -2.844670     7   887   905   908
+   905  CA    10.327506   -5.326158   -3.751795    33   904   906   909   910
+   906  C     10.299712   -6.687552   -4.448700     9   905   907   915
+   907  O     11.020799   -6.802866   -5.444496    11   906
+   908  HN     9.513335   -4.765910   -1.839355    10   904
+   909  H     10.385954   -4.560168   -4.527939    12   905
+   910  C     11.616785   -5.225390   -2.849555    34   905   911   912   913
+   911  OH    11.681845   -6.184576   -1.811464    36   910   914
+   912  H     11.731770   -4.245308   -2.404822    35   910
+   913  H     12.479811   -5.484003   -3.480128    35   910
+   914  HO    12.247855   -6.858858   -2.142458    37   911
+   915  N      9.390895   -7.583629   -4.036730     7   906   916   919
+   916  CA     8.992160   -8.754252   -4.825764     8   915   917   920   921
+   917  C      8.441950   -8.325775   -6.179531     9   916   918   927
+   918  O      8.453951   -9.076338   -7.106677    11   917
+   919  HN     8.901001   -7.489208   -3.091813    10   915
+   920  H     10.003891   -9.220020   -5.018515    12   916
+   921  C      8.053488   -9.759256   -4.183158   140   916   922   925   926
+   922  C      8.636121  -10.682406   -3.119472   142   921   923   924
+   923  O      8.285666  -10.472382   -1.922177   143   922
+   924  O      9.461725  -11.579888   -3.491527   143   922
+   925  H      7.570077  -10.438277   -4.930342   141   921
+   926  H      7.245571   -9.201184   -3.714526   141   921
+   927  N      7.768214   -7.119718   -6.199610     7   917   928   931
+   928  CA     7.005887   -6.638728   -7.315257     8   927   929   932   933
+   929  C      7.851617   -5.582566   -8.113333     9   928   930   948
+   930  O      7.595614   -5.232955   -9.268020    11   929
+   931  HN     7.640444   -6.594365   -5.349903    10   927
+   932  H      6.951423   -7.445998   -8.104085    12   928
+   933  C      5.604718   -6.020286   -6.971603    73   928   934   941   942
+   934  C      4.808080   -7.258931   -6.484822    75   933   935   936
+   935  C      4.589395   -7.461018   -5.120438    76   934   937   943
+   936  C      4.447069   -8.273894   -7.429155    76   934   938   944
+   937  C      3.784056   -8.535024   -4.755017    78   935   939   945
+   938  C      3.579283   -9.310814   -7.055696    78   936   939   946
+   939  C      3.326057   -9.397762   -5.690539    80   937   938   940
+   940  OH     2.439893  -10.287138   -5.195207    81   939   947
+   941  H      5.141919   -5.567564   -7.921399    74   933
+   942  H      5.606057   -5.151689   -6.311062    74   933
+   943  H      4.944905   -6.731723   -4.350204    77   935
+   944  H      4.660459   -8.167346   -8.489786    77   936
+   945  H      3.457378   -8.750277   -3.665145    79   937
+   946  H      3.267954  -10.081994   -7.761989    79   938
+   947  HO     2.186803  -10.747811   -5.996630    82   940
+   948  N      8.902051   -5.011864   -7.407302     7   929   949   952
+   949  CA     9.703612   -3.896573   -7.971331     8   948   950   953   954
+   950  C      8.854605   -2.738907   -8.339936     9   949   951   962
+   951  O      9.065146   -2.145748   -9.384005    11   950
+   952  HN     9.116746   -5.266463   -6.458188    10   948
+   953  H     10.386108   -3.586461   -7.092001    12   949
+   954  C     10.578732   -4.353776   -9.179322   150   949   955   958   959
+   955  C     11.689249   -3.400850   -9.487746   152   954   956   957
+   956  O     11.683048   -2.729553  -10.505813   153   955
+   957  N     12.685159   -3.379988   -8.534891   154   955   960   961
+   958  H      9.859055   -4.483921  -10.059621   151   954
+   959  H     11.053015   -5.363302   -8.978055   151   954
+   960  HN    12.816952   -4.073113   -7.744033   155   957
+   961  HN    13.500082   -2.669172   -8.653591   155   957
+   962  N      7.961974   -2.346899   -7.450123     7   950   963   966
+   963  CA     7.210073   -1.082393   -7.353242     8   962   964   967   968
+   964  C      8.220074   -0.014005   -6.989916     9   963   965   981
+   965  O      8.976625   -0.122583   -6.038982    11   964
+   966  HN     7.839428   -2.859206   -6.569147    10   962
+   967  H      6.707337   -0.850947   -8.383918    12   963
+   968  C      6.030095   -1.285349   -6.242570    25   963   969   970   972
+   969  C      4.899744   -1.930604   -7.085273    29   968   971   973   974
+   970  C      5.645671   -0.002619   -5.492558    27   968   975   976   977
+   971  C      3.850643   -2.639039   -6.295674    31   969   978   979   980
+   972  H      6.419510   -1.908236   -5.417144    26   968
+   973  H      5.364352   -2.708104   -7.784017    30   969
+   974  H      4.483419   -1.167649   -7.800574    30   969
+   975  H      5.004870   -0.066649   -4.602552    28   970
+   976  H      5.129294    0.689353   -6.215366    28   970
+   977  H      6.560668    0.460605   -5.074466    28   970
+   978  H      3.234235   -1.930388   -5.649940    32   971
+   979  H      4.384891   -3.374819   -5.577049    32   971
+   980  H      3.162458   -3.233503   -6.928627    32   971
+   981  N      8.279015    1.096767   -7.735473     7   964   982   985
+   982  CA     9.149500    2.177313   -7.448918     8   981   983   986   987
+   983  C      8.443049    3.455173   -7.091881     9   982   984   998
+   984  O      7.225838    3.588535   -7.314849    11   983
+   985  HN     7.643874    1.078344   -8.517521    10   981
+   986  H      9.726155    1.989811   -6.530547    12   982
+   987  C     10.141562    2.393897   -8.637297   170   982   988   992   993
+   988  C     11.175363    1.278751   -8.856450   172   987   989   994   995
+   989  C     12.297979    1.259017   -7.866598   174   988   990   991
+   990  O     13.426383    1.600621   -8.288936   175   989
+   991  N     12.128586    0.499484   -6.748544   176   989   996   997
+   992  H     10.711669    3.336580   -8.503837   171   987
+   993  H      9.628679    2.543322   -9.607849   171   987
+   994  H     11.602578    1.390889   -9.880921   173   988
+   995  H     10.646349    0.304077   -8.758295   173   988
+   996  HN    11.162328    0.324257   -6.474357   177   991
+   997  HN    12.859952    0.645961   -6.011600   177   991
+   998  N      9.290608    4.442003   -6.647564     7   983   999  1002
+   999  CA     8.811159    5.826111   -6.212163     8   998  1000  1003  1004
+  1000  C      7.909587    6.365352   -7.395189     9   999  1001  1020
+  1001  O      8.277887    6.147537   -8.576688    11  1000
+  1002  HN    10.326040    4.354253   -6.566650    10   998
+  1003  H      8.074366    5.700259   -5.392561    12   999
+  1004  C      9.995835    6.763127   -5.753453   185   999  1005  1009  1010
+  1005  C     11.134989    6.936166   -6.773871   187  1004  1006  1011  1012
+  1006  C     12.450245    7.429690   -6.051861   189  1005  1007  1013  1014
+  1007  C     12.385757    8.858415   -5.565813   191  1006  1008  1015  1016
+  1008  N     13.633988    9.413177   -5.138817   193  1007  1017  1018  1019
+  1009  H     10.292905    6.307034   -4.826845   186  1004
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+  1017  HN    13.653846   10.372301   -4.854541   194  1008
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+  1020  N      6.734291    6.959000   -7.083862     7  1000  1021  1024
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+  1022  C      4.722565    6.430009   -8.546693     9  1021  1023  1035
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+  1027  C      6.962321    9.683020   -8.698706   158  1026  1028  1033  1034
+  1028  C      6.113335   10.806050   -8.094806   160  1027  1029  1030
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+  1042  OH     5.739602    2.385810   -9.103937    36  1041  1045
+  1043  H      3.830289    1.946588   -8.750291    35  1041
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+  1053  OH    -0.546909    6.390258   -9.553197    42  1052  1056
+  1054  C     -2.266687    5.014292   -9.040912    40  1052  1057  1058  1059
+  1055  H     -0.839484    4.664962  -10.623152    39  1052
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+  1067  C      0.156980    0.778637   -5.025094    21  1066  1068  1069  1072
+  1068  C      0.184063    0.045177   -3.655495    23  1067  1073  1074  1075
+  1069  C      1.197637    0.213126   -5.986021    23  1067  1076  1077  1078
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+  1081  C     -5.839586   -0.173798   -7.325540     9  1080  1082  1097
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+  1083  HN    -3.423672   -0.475658   -8.058410    10  1079
+  1084  H     -5.466443    1.726348   -8.275345    12  1080
+  1085  C     -5.700075    0.093076   -9.698941   109  1080  1086  1091  1092
+  1086  C     -5.439579    1.075796  -10.855403   111  1085  1087  1088
+  1087  N     -6.279526    2.029710  -11.458307   112  1086  1089  1093
+  1088  C     -4.192293    1.220658  -11.582303   114  1086  1090  1094
+  1089  C     -5.690995    2.592928  -12.533727   116  1087  1090  1095
+  1090  N     -4.422291    2.142927  -12.597346   118  1088  1089  1096
+  1091  H     -6.836699   -0.066381   -9.723009   110  1085
+  1092  H     -5.265040   -0.930234   -9.855749   110  1085
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+  1095  H     -6.306793    3.255586  -13.155877   117  1089
+  1096  HN    -3.777635    2.395819  -13.330102   119  1090
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+  1098  CA    -7.321255   -0.209395   -5.260830     8  1097  1099  1102  1103
+  1099  C     -8.726044   -0.540624   -5.779334     9  1098  1100  1116
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+  1104  C     -8.296909    0.064749   -2.869849    21  1103  1105  1106  1109
+  1105  C     -7.951698   -1.454279   -2.487926    23  1104  1110  1111  1112
+  1106  C     -8.060038    0.927044   -1.568059    23  1104  1113  1114  1115
+  1107  H     -7.854595    1.761490   -4.347062    20  1103
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+  1111  H     -7.993278   -2.155479   -3.352501    24  1105
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+  1118  C    -10.572111   -3.015072   -4.753004     9  1117  1119  1132
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+  1121  H    -10.870694   -1.994424   -6.483439    12  1117
+  1122  C     -9.759279   -3.959835   -7.069730    15  1117  1123  1124  1125
+  1123  C    -10.946970   -4.877626   -7.068986    17  1122  1126  1127  1128
+  1124  C     -9.371460   -3.542046   -8.470112    17  1122  1129  1130  1131
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+  1127  H    -10.625500   -5.914327   -7.249472    18  1123
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+  1134  C    -13.119425   -4.819080   -3.443024     9  1133  1135  1151
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+  1137  H    -11.809544   -3.497303   -2.534649    12  1133
+  1138  C    -13.689712   -2.401148   -2.755481    19  1133  1139  1142  1143
+  1139  C    -13.005610   -1.020901   -2.289793    21  1138  1140  1141  1144
+  1140  C    -13.886801    0.170603   -2.491323    23  1139  1145  1146  1147
+  1141  C    -12.530133   -1.092500   -0.802600    23  1139  1148  1149  1150
+  1142  H    -14.252193   -2.898736   -1.884096    20  1138
+  1143  H    -14.401815   -2.226641   -3.620690    20  1138
+  1144  H    -12.072590   -0.884860   -2.820312    22  1139
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+  1149  H    -12.103016   -0.144811   -0.412295    24  1141
+  1150  H    -11.612023   -1.776214   -0.714294    24  1141
+  1151  N    -13.156998   -5.622978   -2.323616     7  1134  1152  1155
+  1152  CA   -13.787861   -6.967978   -2.285282     8  1151  1153  1156  1157
+  1153  C    -15.146212   -6.800506   -1.593340     9  1152  1154  1175
+  1154  O    -15.158053   -6.442067   -0.396674    11  1153
+  1155  HN   -12.804286   -5.282526   -1.428142    10  1151
+  1156  H    -13.916618   -7.485164   -3.412935    12  1152
+  1157  C    -12.946414   -7.979280   -1.497063   205  1152  1158  1164  1165
+  1158  C    -13.667631   -9.245528   -0.905442   207  1157  1159  1166  1167
+  1159  C    -12.815857  -10.499980   -0.801429   209  1158  1160  1168  1169
+  1160  N    -11.666913  -10.382988    0.124040   211  1159  1161  1170
+  1161  C    -10.598009  -11.176366    0.312631   213  1160  1162  1163
+  1162  N    -10.307009  -12.288930   -0.364431   214  1161  1171  1172
+  1163  N     -9.633279  -10.774307    1.106366   214  1161  1173  1174
+  1164  H    -12.386465   -7.607216   -0.581206   206  1157
+  1165  H    -12.215820   -8.370972   -2.244713   206  1157
+  1166  H    -14.479446   -9.568262   -1.529164   208  1158
+  1167  H    -14.129833   -9.168539    0.056180   208  1158
+  1168  H    -12.412465  -10.669174   -1.854364   210  1159
+  1169  H    -13.466079  -11.423733   -0.479836   210  1159
+  1170  HN   -11.512692   -9.382182    0.495625   212  1160
+  1171  HN   -10.805304  -12.650925   -1.216224   215  1162
+  1172  HN    -9.470321  -12.815770   -0.049797   215  1162
+  1173  HN    -9.791948   -9.915404    1.677222   215  1163
+  1174  HN    -8.883682  -11.348748    1.394071   215  1163
+  1175  N    -16.257217   -7.220554   -2.308703     7  1153  1176  1179
+  1176  CA   -17.613518   -7.141694   -1.748926     8  1175  1177  1180  1181
+  1177  C    -17.781416   -8.219845   -0.663951     9  1176  1178  1194
+  1178  O    -17.284390   -9.348310   -0.956865    11  1177
+  1179  HN   -16.199694   -7.696122   -3.255195    10  1175
+  1180  H    -17.779696   -6.166353   -1.252915    12  1176
+  1181  C    -18.748459   -7.363962   -2.843069    19  1176  1182  1185  1186
+  1182  C    -18.849202   -6.260828   -3.989572    21  1181  1183  1184  1187
+  1183  C    -19.614490   -6.870808   -5.148395    23  1182  1188  1189  1190
+  1184  C    -19.500680   -4.982113   -3.494742    23  1182  1191  1192  1193
+  1185  H    -19.731301   -7.397251   -2.283025    20  1181
+  1186  H    -18.632820   -8.422553   -3.243609    20  1181
+  1187  H    -17.781339   -6.071752   -4.343559    22  1182
+  1188  H    -19.542258   -6.264447   -6.144731    24  1183
+  1189  H    -20.684366   -6.894552   -4.987517    24  1183
+  1190  H    -19.302207   -7.942787   -5.285929    24  1183
+  1191  H    -19.636746   -4.174795   -4.365113    24  1184
+  1192  H    -18.901688   -4.545004   -2.684455    24  1184
+  1193  H    -20.591982   -5.186371   -3.176857    24  1184
+  1194  N    -18.472240   -7.923944    0.433190     7  1177  1195  1198
+  1195  CA   -18.558377   -8.661913    1.684016     8  1194  1196  1199  1200
+  1196  C    -19.865592   -8.197617    2.423657     9  1195  1197  1218
+  1197  O    -20.225574   -7.007408    2.517047    11  1196
+  1198  HN   -19.018633   -7.045923    0.383040    10  1194
+  1199  H    -18.591712   -9.815151    1.449892    12  1195
+  1200  C    -17.330534   -8.352242    2.590189   205  1195  1201  1207  1208
+  1201  C    -17.197501   -9.255175    3.894695   207  1200  1202  1209  1210
+  1202  C    -15.917138   -8.993799    4.761448   209  1201  1203  1211  1212
+  1203  N    -15.862754   -7.604311    5.340549   211  1202  1204  1213
+  1204  C    -14.953946   -7.213621    6.222257   213  1203  1205  1206
+  1205  N    -13.939504   -7.925565    6.768523   214  1204  1214  1215
+  1206  N    -15.231901   -6.019110    6.758979   214  1204  1216  1217
+  1207  H    -17.334188   -7.257380    2.696147   206  1200
+  1208  H    -16.422266   -8.568012    1.978366   206  1200
+  1209  H    -17.281791  -10.298139    3.520877   208  1201
+  1210  H    -18.121600   -9.053051    4.460330   208  1201
+  1211  H    -14.891329   -9.193895    4.266694   210  1202
+  1212  H    -16.028045   -9.747706    5.563074   210  1202
+  1213  HN   -16.694442   -6.992689    5.266552   212  1203
+  1214  HN   -13.473108   -8.806088    6.384760   215  1205
+  1215  HN   -13.382022   -7.560903    7.513773   215  1205
+  1216  HN   -16.061939   -5.573954    6.401806   215  1206
+  1217  HN   -14.719788   -5.491070    7.406533   215  1206
+  1218  N    -20.555642   -9.238644    2.984101     1  1196  1219  1222
+  1219  CA   -21.702627   -8.980829    3.816986     2  1218  1220  1223  1224
+  1220  C    -22.667592  -10.144922    3.908536     3  1219  1221  1225
+  1221  O    -23.356911  -10.299018    4.988328     5  1220
+  1222  HN   -20.172384  -10.204330    3.007070     4  1218
+  1223  H    -21.390921   -8.619000    4.839945     6  1219
+  1224  H    -22.324153   -8.174944    3.384408     6  1219
+  1225  N    -22.722375  -11.026698    2.860636     1  1220  1226  1229
+  1226  CA   -23.459566  -12.247827    2.845542     2  1225  1227  1230  1231
+  1227  C    -22.978621  -13.438108    1.985225   238  1226  1228  1232
+  1228  O    -23.756241  -13.995796    1.178096   239  1227
+  1229  HN   -22.154953  -11.003456    1.998676     4  1225
+  1230  H    -23.492303  -12.585024    3.945342     6  1226
+  1231  H    -24.562029  -11.982169    2.632418     6  1226
+  1232  O    -21.741623  -13.731454    2.030156   239  1227
+  1233  O    -25.305889   -8.873286    2.603094   402  1234  1235
+  1234  H    -26.195231   -8.788006    2.967312   403  1233
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diff --git a/examples/amoeba/water_box.xyz b/examples/amoeba/water_box.xyz
new file mode 100644
index 0000000000..0936f51b41
--- /dev/null
+++ b/examples/amoeba/water_box.xyz
@@ -0,0 +1,649 @@
+   648  Water Cubic Box (18.643 Ang, 216 AMOEBA)
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+     2  H      7.809455    6.755792   -0.382259     2     1
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+     6  H      0.444268    7.826013    7.530196     2     4
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+     9  H      7.939619    0.573676    6.269838     2     7
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+   579  H     -1.119731    7.882422    1.516003     2   577
+   580  O     -6.288317    8.011683    2.022129     1   581   582
+   581  H     -6.404647    8.858198    1.546109     2   580
+   582  H     -6.669138    7.315199    1.482614     2   580
+   583  O     -6.766934   -4.026505   -8.306645     1   584   585
+   584  H     -6.542552   -4.855702   -8.828363     2   583
+   585  H     -7.743726   -3.954163   -8.170031     2   583
+   586  O      6.895244    7.052113   -3.031289     1   587   588
+   587  H      7.810039    7.265357   -3.330751     2   586
+   588  H      6.666757    7.541675   -2.202178     2   586
+   589  O      8.003260    4.735929   -5.168656     1   590   591
+   590  H      7.233375    4.730204   -5.685772     2   589
+   591  H      8.406708    5.629580   -5.300038     2   589
+   592  O     -5.230160   -6.461196   -4.390836     1   593   594
+   593  H     -5.701559   -7.313756   -4.377348     2   592
+   594  H     -4.855545   -6.327970   -5.273444     2   592
+   595  O     -3.803496   -9.221115    7.305476     1   596   597
+   596  H     -2.934288   -8.877999    7.425047     2   595
+   597  H     -4.416066   -8.566250    7.573191     2   595
+   598  O     -5.990438   -1.574415    3.072521     1   599   600
+   599  H     -5.805447   -1.119293    3.933731     2   598
+   600  H     -6.651651   -0.947206    2.634773     2   598
+   601  O      1.155451    7.138377   -1.178317     1   602   603
+   602  H      0.330359    7.363227   -0.724568     2   601
+   603  H      1.055145    7.478676   -2.100793     2   601
+   604  O     -5.886817    5.150957   -2.997276     1   605   606
+   605  H     -5.191777    4.556623   -2.611465     2   604
+   606  H     -5.401622    6.003350   -3.064194     2   604
+   607  O      2.539927    3.387568    4.976180     1   608   609
+   608  H      1.760904    3.182324    5.589217     2   607
+   609  H      2.841539    4.315465    5.278853     2   607
+   610  O      8.331859   -7.344673   -5.188191     1   611   612
+   611  H      8.424401   -7.586778   -4.198621     2   610
+   612  H      8.911675   -7.764424   -5.823267     2   610
+   613  O     -5.774081    1.315144   -5.304553     1   614   615
+   614  H     -5.222992    1.580336   -6.077077     2   613
+   615  H     -6.219878    2.178441   -5.093360     2   613
+   616  O      6.340084   -4.926064    2.149626     1   617   618
+   617  H      5.639784   -4.766017    2.829591     2   616
+   618  H      6.883511   -5.598794    2.562820     2   616
+   619  O     -2.722394    6.614441   -5.843805     1   620   621
+   620  H     -2.332414    7.251953   -6.403722     2   619
+   621  H     -2.221682    6.596615   -5.034993     2   619
+   622  O     -1.813152    0.712824   -9.048176     1   623   624
+   623  H     -1.763921   -0.271744   -8.916841     2   622
+   624  H     -2.097796    0.860500   -9.970314     2   622
+   625  O      6.146244   -6.879929    8.376712     1   626   627
+   626  H      5.324465   -7.183905    8.841506     2   625
+   627  H      6.642264   -7.749945    8.201756     2   625
+   628  O      2.887544    8.612615    0.453821     1   629   630
+   629  H      2.452117    8.047637   -0.251289     2   628
+   630  H      2.348751    9.285636    0.895642     2   628
+   631  O     -8.475558   -8.180718    6.501232     1   632   633
+   632  H     -8.034310   -8.945692    6.891221     2   631
+   633  H     -8.173606   -8.179435    5.569319     2   631
+   634  O      6.714205   -2.947903    6.551671     1   635   636
+   635  H      7.143284   -2.459194    7.270891     2   634
+   636  H      7.212365   -2.637046    5.791018     2   634
+   637  O      6.445003   -5.462306    5.577966     1   638   639
+   638  H      6.730099   -4.696457    6.073312     2   637
+   639  H      6.099428   -6.099736    6.222859     2   637
+   640  O     -1.818761   -6.080111   -8.805420     1   641   642
+   641  H     -1.644534   -6.777931   -9.477669     2   640
+   642  H     -2.078582   -5.258591   -9.215838     2   640
+   643  O      6.037377    2.950576    2.863541     1   644   645
+   644  H      6.409766    3.757001    2.570754     2   643
+   645  H      5.577033    2.617474    2.090587     2   643
+   646  O     -7.731645    3.337668    3.301121     1   647   648
+   647  H     -8.345957    4.027222    3.589257     2   646
+   648  H     -8.130328    2.845238    2.577949     2   646
diff --git a/examples/amoeba/water_dimer.xyz b/examples/amoeba/water_dimer.xyz
new file mode 100644
index 0000000000..5f2a27cc0b
--- /dev/null
+++ b/examples/amoeba/water_dimer.xyz
@@ -0,0 +1,7 @@
+     6  Schaefer Water Dimer 1
+     1  O     -0.024616   -0.001154   -0.003748     1     2     3
+     2  H     -0.244211   -0.000666    0.933978     2     1
+     3  H      0.932234   -0.000406   -0.008705     2     1
+     4  O     -0.892721    0.000120    2.773674     1     5     6
+     5  H     -1.462996    0.755120    2.933870     2     4
+     6  H     -1.461809   -0.755549    2.934934     2     4
diff --git a/examples/amoeba/water_hexamer.xyz b/examples/amoeba/water_hexamer.xyz
new file mode 100644
index 0000000000..995b27ad70
--- /dev/null
+++ b/examples/amoeba/water_hexamer.xyz
@@ -0,0 +1,19 @@
+    18  TINKER Water Hexamer
+     1  O     -1.502169   -0.191359    1.434927     1     2     3
+     2  H     -0.601054   -0.596972    1.553718     2     1
+     3  H     -2.006698   -0.422327    2.219847     2     1
+     4  O     -1.744575   -0.382348   -1.309144     1     5     6
+     5  H     -1.888941   -0.479653   -0.347624     2     4
+     6  H     -2.516835   -0.766765   -1.733766     2     4
+     7  O     -0.560409    2.017830   -0.121984     1     8     9
+     8  H     -0.947720    1.533567    0.625228     2     7
+     9  H     -0.989831    1.592736   -0.877419     2     7
+    10  O      0.964803   -1.165765    1.439987     1    11    12
+    11  H      0.979557   -1.522041    0.527833     2    10
+    12  H      1.542224   -0.393692    1.344373     2    10
+    13  O      0.974705   -1.401503   -1.335970     1    14    15
+    14  H      0.065161   -1.118951   -1.522886     2    13
+    15  H      1.470709   -0.570933   -1.277710     2    13
+    16  O      2.002280    1.057824   -0.124502     1    17    18
+    17  H      1.141637    1.532266   -0.140121     2    16
+    18  H      2.674716    1.735342   -0.237995     2    16
diff --git a/examples/mdi/README b/examples/mdi/README
index fd459e6670..c6267a7abb 100644
--- a/examples/mdi/README
+++ b/examples/mdi/README
@@ -2,10 +2,11 @@ These are examples that work the MDI package in LAMMPS which uses the
 MolSSI MDI library for coupling codes together and communicating
 between them with MDI messages.
 
-In MDI lingo, one code is the driver and another code is the engine.
-The 2 codes can be written in any language; C++ (LAMMPS) and Python
-are illustrated here.  The 2 codes can each be stand-alone codes, in
-which case they can be run on different numbers of processors.  The 2
+Within the MDI context, one code is the driver and another code is
+the engine.  The 2 codes can be written in any language; C++ (LAMMPS)
+and Python are illustrated here.  The 2 codes can each be stand-alone
+codes, in which case they can be run on different numbers of processors.
+The 2
 codes can communicate either via TCP (sockets) or via MPI.  For the
 TCP case, the driver and engine need to be launched separately,
 e.g. in 2 windows on your desktop machine.  For the MPI case, a single
@@ -19,87 +20,99 @@ LAMMPS supports operating in all these MDI modes.  It can be an engine
 operating either as a stand-alone code or as a plugin.  It can also be
 a driver and couple to an engine that is either a stand-alone code or
 a plugin.  Examples for all these use cases are in this directory.
-The example commands below illustrate how to run all the variants.
+The Run.sh file shows how run in all the modes.  Type "sh Run.sh"
+to try them all out.
 
-To use LAMMPS as a plugin engine, you must build it as a shared library.
-Something like this, which also builds the normal LAMMPS executable
-lmp_mpi:
+To use LAMMPS as a plugin engine, you must build it as a shared
+library.  Something like this with make, which also builds the normal
+LAMMPS executable lmp_mpi:
 
 cd src
 make yes-mdi
 make mode=shlib mpi
 
-To use the serial_driver.py example you will need Python 3 with Numpy
-and mpi4py available in your Python.  Make sure LAMMPS and Python are
-using same the same version of MPI.
+-------------------------------------------------
+
+Examples 4 and 5 use Python scripts as MDI drivers.  For this you will
+need Python 3 with Numpy and mpi4py installed.  Make sure LAMMPS and
+Python/mpi4py are using same the same version of MPI.
+
+You will also need MDI installed in your Python. You cannot use the
+LAMMPS build of the MDI library for this, b/c LAMMPS builds MDI as a
+static library, not shared, which Python requires.
+
+You can install MDI in your Python via conda:
+
+% conda install -c conda-forge pymdi=1.4.1
+
+or via pip:
+
+% pip install pymdi==1.4.1
+
+It is likely fine to leave off the version number, to get the latest
+MDI version.  But to be safe, 1.4.1 is the version LAMMPS is currently
+using.
+
+-------------------------------------------------
+
+5 example use-cases are explained below.
+
+In the first 3 examples, results running with MDI should be identical
+to running without MDI (alone log files).  Example #4 has no non-MDI
+run.  Example #5 results should match the non-MDI run of example #1.
+
+-------------------------------------------------
+
+* Example #1 = run ab initio MD (AIMD)
+
+Two instances of LAMMPS operate as a driver and engine.  As an engine,
+LAMMPS is a surrogate for a quantum code.
+
+You can compare the thermo output in log.aimd.alone.1 to the thermo output in
+any of the log.aimd.driver* files.  It should be identical.
+
+Note that the "alone" and "driver" input scripts have options for
+running in NVE vs NPT Comment in/out the appropriate line to make
+change.  Nothing needs to be changed in the "engine" scripts.
 
 -------------------------------------------------
 -------------------------------------------------
 
-* Example #1 = run ab inito MD (AIMD)
-  Two instances of LAMMPS operate as a driver and engine
-  As an engine, LAMMPS is a surrogate for a quantum code
+* Example #2 = run LAMMPS, compute QM forces on snapshots from a long run
 
-Note that the 2 input scripts in.aimd.alone and in.aimd.driver
-have an option for running in NVE vs NPT mode.  Comment in/out
-the appropriate line to change modes.  Nothing needs to be
-changed in the in.aimd.engine or in.aimd.engine.plugin scripts.
+Two instances of LAMMPS operate as a driver and engine. As an engine,
+LAMMPS is a surrogate for a quantum code
 
----
+You can compare the thermo output in log.snapshot.alone.1 to the
+thermo output in any of the log.snapshot.driver* files.  It should be
+identical.
 
-Run the entire calculation with a single instance of LAMMPS by itself
-  results should be identical to running this example with MDI
-
-% lmp_mpi < in.aimd.alone
-
-With MDI, the thermo output of the driver should match the thermo
-output of the in.aimd.alone script.
-
----
-
-Run with TCP: 1 proc each
-
-% lmp_mpi -mdi "-name aimd -role DRIVER -method TCP -port 8021" -log log.aimd.driver -in in.aimd.driver
-
-% lmp_mpi -mdi "-name LAMMPS -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine -in in.aimd.engine
-
----
-
-Run with TCP: 3 procs + 4 procs
-
-% mpirun -np 3 lmp_mpi -mdi "-name aimd -role DRIVER -method TCP -port 8021" -log log.aimd.driver -in in.aimd.driver
-
-% mpirun -np 4 lmp_mpi -mdi "-name LAMMPS -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine -in in.aimd.engine
-
----
-
-Run with MPI: 1 proc each
-
-% mpirun -np 1 lmp_mpi -mdi "-name aimd -role DRIVER -method MPI" -log log.aimd.driver -in in.aimd.driver : -np 1 lmp_mpi -mdi "-name LAMMPS -role ENGINE -method MPI" -log log.aimd.engine -in in.aimd.engine
-
----
-
-Run with MPI: 3 procs + 4 procs
-
-% mpirun -np 3 lmp_mpi -mdi "-name aimd -role DRIVER -method MPI" -log log.aimd.driver -in in.aimd.driver : -np 4 lmp_mpi -mdi "-name LAMMPS -role ENGINE -method MPI" -log log.aimd.engine -in in.aimd.engine
-
----
-
-Run in plugin mode: 1 proc
-
-% lmp_mpi -mdi "-name aimd -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin -in in.aimd.driver.plugin
-
----
-
-Run in plugin mode: 3 procs
-
-% mpirun -np 3 lmp_mpi -mdi "-name aimd -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin -in in.aimd.driver.plugin
+You can compare the dumped forces in dump.snapshot.alone.1 to the
+forces in any of the dump.snapshot.* files.  They should be identical,
+although at step 0 the forces are "zero" and may be epsilon different.
 
 -------------------------------------------------
 -------------------------------------------------
 
-* Example #2 = Python driver runs a sequence of unrelated LAMMPS calculations
-  Each calculation can be a single-point evaluation, MD run, or minimization
+* Example #3 = run LAMMPS, compute QM forces on series of independent systems
+
+Two instances of LAMMPS operate as a driver and engine.  As an engine,
+LAMMPS is a surrogate for a quantum code
+
+You can compare the thermo output in log.series.alone.1 to the thermo
+output in any of the log.series.driver* files.  It should be
+identical.
+
+You can compare the dumped forces in dump.series.alone.1 to the forces
+in any of the dump.series.* files.  They should be identical,
+
+-------------------------------------------------
+-------------------------------------------------
+
+* Example #4 = Python driver runs a sequence of unrelated LAMMPS calculations
+
+Each calculation can be a single-point evaluation, MD run, or
+minimization
 
 The sequence_driver.py code allows for optional switches in addition
 to -mdi (required) and the -plugin and -plugin_args switches which are
@@ -128,101 +141,31 @@ copied here:
 #   -seed 12345
 #     random number seed > 0, default = 12345
 
----
-
-Run with TCP: 1 proc each
-
-% python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021"
-
-% lmp_mpi -mdi "-role ENGINE -name LAMMPS -method TCP -port 8021 -hostname localhost" -log log.sequence -in in.sequence
-
----
-
-Run with TCP: 2 proc + 4 procs
-
-% mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021"
-
-% mpirun -np 4 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method TCP -port 8021 -hostname localhost" -log log.sequence -in in.sequence
-
----
-
-Run with MPI: 1 proc each
-
-% mpirun -np 1 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence -in in.sequence
-
----
-
-Run with MPI: 2 procs + 4 procs
-
-% mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence -in in.sequence
-
----
-
-Run in plugin mode: 1 proc
-
-% python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence -in in.sequence"
-
----
-
-Run in plugin mode: 3 procs
-
-% mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence -in in.sequence"
+You can compare the thermo output in any of the log.sequence.engine.*
+files.  It should be identical.
 
 -------------------------------------------------
 -------------------------------------------------
 
-* Example #3 = run AIMD with Python driver code and 2 LAMMPS instances as engines
-  First LAMMPS instance performs the MD timestepping
-  Second LAMMPS instance is surrogate QM = computes forces
+* Example #5 = run AIMD with Python driver code and 2 LAMMPS instances as engines
+
+First LAMMPS instance performs the MD timestepping.  Second LAMMPS
+instance is surrogate QM to compute forces.
 
 The aimd_driver.py code allows for an optional switch in addition to
 -mdi (required) and the -plugin and -plugin_args swiches which are
 used to link to the 2 engines as a plugin libraries.  The example run
 commands below use the default values of the optional switch.  The
-switch is also explained the top of the file; the info is copied
-here:
+switch is also explained the top of the file; the info is copied here:
 
-#   -nsteps 5
-#     number of timesteps in dynamics runs, default = 5
+#   -nsteps 10
+#     number of timesteps in dynamics runs, default = 10
 
----
+This calculation is the same as Example #1 with a LAMMPS driver and a
+LAMMPS engine.  Now there is a Python driver and two LAMMPS engines.
 
-Run the entire calculation with a single instance of LAMMPS by itself
-  results should be identical to running this example with MDI
+You can compare the thermo output in log.aimd.alone.1 output to the
+thermo output is any of the log.sequence.engine.* files.  It should be
+identical for the Total Energy printed out by the Python driver script.
 
-% lmp_mpi < in.aimd.alone
-
-With MDI, the driver prints the QM and Total energies.  These should
-match the PotEng and TotEng output of the in.aimd.alone script.
-
----
-
-Run with TCP: 1 proc each
-
-% python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021"
-
-% lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimd.mm -in in.aimd.mm
-
-% lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimd.qm -in in.aimd.qm
-
----
-
-Run with TCP: 2 procs + 2 procs + 3 procs
-
-% mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method TCP -port 8021"
-
-% mpirun -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimd.mm -in in.aimd.mm
-
-% mpirun -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimd.qm -in in.aimd.qm
-
----
-
-Run with MPI: 1 proc each
-
-% mpirun -np 1 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimd.mm -in in.aimd.mm : -np 1 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimd.qm -in in.aimd.qm
-
----
-
-Run with MPI: 2 procs + 2 procs + 3 procs
-
-% mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimd -method MPI" : -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimd.mm -in in.aimd.mm : -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimd.qm -in in.aimd.qm
+E.g. Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166
diff --git a/examples/mdi/Run.sh b/examples/mdi/Run.sh
new file mode 100644
index 0000000000..3b70a8bf79
--- /dev/null
+++ b/examples/mdi/Run.sh
@@ -0,0 +1,256 @@
+# Run all the examples
+
+# -------------------------------------------------
+# -------------------------------------------------
+
+# Example 1 = run ab initio MD (AIMD)
+
+# ---
+
+# Run without MDI
+
+lmp_mpi -log log.aimd.alone.1 < in.aimd.alone
+
+# ---
+
+# Run with TCP: 1 proc each
+
+lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.1 -in in.aimd.driver &
+
+lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.1 -in in.aimd.engine
+
+# ---
+
+# Run with TCP: 3 procs + 4 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.3 -in in.aimd.driver &
+
+mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.4 -in in.aimd.engine
+
+# ---
+
+# Run with MPI: 1 proc each
+
+mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.1 -in in.aimd.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.1 -in in.aimd.engine
+
+# ---
+
+# Run with MPI: 3 procs + 4 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.3 -in in.aimd.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.4 -in in.aimd.engine
+
+# ---
+
+# Run in plugin mode: 1 proc
+
+lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin.1 -in in.aimd.driver.plugin
+mv log.aimd.engine.plugin log.aimd.engine.plugin.1
+
+# ---
+
+# Run in plugin mode: 3 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin.3 -in in.aimd.driver.plugin
+mv log.aimd.engine.plugin log.aimd.engine.plugin.3
+
+# -------------------------------------------------
+# -------------------------------------------------
+
+# Example 2 = run LAMMPS, compute QM forces on snapshots from a long run
+
+# ---
+
+# Run without MDI
+
+lmp_mpi -log log.snapshot.alone.1 < in.snapshot.alone
+mv dump.snapshot.alone dump.snapshot.alone.1
+
+# ---
+
+# Run with TCP: 1 proc each
+
+lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.1 -in in.snapshot.driver &
+
+lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.1 -in in.snapshot.engine
+mv dump.snapshot.driver dump.snapshot.driver.tcp.1
+
+# ---
+
+# Run with TCP: 3 procs + 4 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.3 -in in.snapshot.driver &
+
+mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.4 -in in.snapshot.engine
+mv dump.snapshot.driver dump.snapshot.driver.tcp.4
+
+# ---
+
+# Run with MPI: 1 proc each
+
+mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.1 -in in.snapshot.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.1 -in in.snapshot.engine
+mv dump.snapshot.driver dump.snapshot.driver.mpi.1
+
+# ---
+
+# Run with MPI: 3 procs + 4 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.3 -in in.snapshot.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.3 -in in.snapshot.engine
+mv dump.snapshot.driver dump.snapshot.driver.mpi.4
+
+# ---
+
+# Run in plugin mode: 1 proc
+
+lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin.1 -in in.snapshot.driver.plugin
+mv log.snapshot.engine.plugin log.snapshot.engine.plugin.1
+mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.1
+
+# ---
+
+# Run in plugin mode: 3 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin.3 -in in.snapshot.driver.plugin
+mv log.snapshot.engine.plugin log.snapshot.engine.plugin.3
+mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.3
+
+# -------------------------------------------------
+# -------------------------------------------------
+
+# Example 3 = run LAMMPS, compute QM forces on series of independent systems
+
+# ---
+
+# Run without MDI
+
+lmp_mpi -log log.series.alone.1 < in.series.alone
+mv dump.series.alone dump.series.alone.1
+
+# ---
+
+# Run with TCP: 1 proc each
+
+lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.1 -in in.series.driver &
+
+lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.1 -in in.series.engine
+mv dump.series.driver dump.series.driver.tcp.1
+
+# ---
+
+# Run with TCP: 3 procs + 4 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.3 -in in.series.driver &
+
+mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.4 -in in.series.engine
+mv dump.series.driver dump.series.driver.tcp.4
+
+# ---
+
+# Run with MPI: 1 proc each
+
+mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.1 -in in.series.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.1 -in in.series.engine
+mv dump.series.driver dump.series.driver.mpi.1
+
+# ---
+
+# Run with MPI: 3 procs + 4 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.3 -in in.series.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.4 -in in.series.engine
+mv dump.series.driver dump.series.driver.mpi.4
+
+# ---
+
+# Run in plugin mode: 1 proc
+
+lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin.1 -in in.series.driver.plugin
+mv log.series.engine.plugin log.series.engine.plugin.1
+mv dump.series.driver.plugin dump.series.driver.plugin.1
+
+# ---
+
+# Run in plugin mode: 3 procs
+
+mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin.3 -in in.series.driver.plugin
+mv log.series.engine.plugin log.series.engine.plugin.3
+mv dump.series.driver.plugin dump.series.driver.plugin.3
+
+# -------------------------------------------------
+# -------------------------------------------------
+
+# Example 4 = Python driver runs a sequence of unrelated LAMMPS calculations
+
+# ---
+
+# Run with TCP: 1 proc each
+
+python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" &
+
+lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.1 -in in.sequence.python
+
+# ---
+
+# Run with TCP: 2 proc + 4 procs
+
+mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" &
+
+mpirun -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.4 -in in.sequence.python
+
+# ---
+
+# Run with MPI: 1 proc each
+
+mpirun -np 1 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence.engine.mpi.1 -in in.sequence.python
+
+# ---
+
+# Run with MPI: 2 procs + 4 procs
+
+mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method MPI" -log log.sequence.engine.mpi.4 -in in.sequence.python
+
+# ---
+
+# Run in plugin mode: 1 proc
+
+python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence.engine.plugin.1 -in in.sequence".python
+
+# ---
+
+# Run in plugin mode: 3 procs
+
+mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence.engine.plugin.3 -in in.sequence".python
+
+# -------------------------------------------------
+# -------------------------------------------------
+
+# Example 5 = run AIMD with Python driver code and 2 LAMMPS instances as engines
+
+# ---
+
+# Run with TCP: 1 proc each
+
+python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method TCP -port 8021" > log.aimdpy.driver.tcp.1 &
+
+lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.1 -in in.aimdpy.mm &
+
+lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.1 -in in.aimdpy.qm
+
+# ---
+
+# Run with TCP: 2 procs + 2 procs + 3 procs
+
+mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method TCP -port 8021" > log.aimdpy.driver.tcp.2 &
+
+mpirun -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.2 -in in.aimdpy.mm &
+
+mpirun -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.3 -in in.aimdpy.qm
+
+# ---
+
+# Run with MPI: 1 proc each
+
+mpirun -np 1 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.1 -in in.aimdpy.mm : -np 1 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.1 -in in.aimdpy.qm > log.aimdpy.driver.mpi.1
+
+# ---
+
+# Run with MPI: 2 procs + 2 procs + 3 procs
+
+mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.2 -in in.aimdpy.mm : -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.3 -in in.aimdpy.qm > log.aimdpy.driver.mpi.2
diff --git a/examples/mdi/aimd_driver.py b/examples/mdi/aimd_driver.py
index ee493ea31e..062d680a1f 100644
--- a/examples/mdi/aimd_driver.py
+++ b/examples/mdi/aimd_driver.py
@@ -23,8 +23,8 @@
 #   -plugin_args arglist
 #     args to add when launching plugin library, only when using plugin mode
 #     enclose arglist in quotes if multiple words
-#   -nsteps 5
-#     number of timesteps, default = 5
+#   -nsteps 10
+#     number of timesteps, default = 10
 
 import sys
 import mdi
@@ -182,7 +182,7 @@ mdiarg = ""
 plugin = ""
 plugin_args = ""
 
-nsteps = 5
+nsteps = 10
 
 # parse command-line args
 
diff --git a/examples/mdi/data.series.0.7 b/examples/mdi/data.series.0.7
new file mode 100644
index 0000000000..641d8b07c9
--- /dev/null
+++ b/examples/mdi/data.series.0.7
@@ -0,0 +1,1018 @@
+LAMMPS data file via write_data, version 2 Jun 2022, timestep = 0
+
+500 atoms
+1 atom types
+
+0 8.939035350965677 xlo xhi
+0 8.939035350965677 ylo yhi
+0 8.939035350965677 zlo zhi
+
+Masses
+
+1 1
+
+Atoms # atomic
+
+1 1 0 0 0 0 0 0
+2 1 0.8939035350965676 0.8939035350965676 0 0 0 0
+3 1 0.8939035350965676 0 0.8939035350965676 0 0 0
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+9 1 3.5756141403862705 0 0 0 0 0
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diff --git a/examples/mdi/data.series.0.8 b/examples/mdi/data.series.0.8
new file mode 100644
index 0000000000..38fb5dd47e
--- /dev/null
+++ b/examples/mdi/data.series.0.8
@@ -0,0 +1,1018 @@
+LAMMPS data file via write_data, version 2 Jun 2022, timestep = 0
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diff --git a/examples/mdi/data.series.0.9 b/examples/mdi/data.series.0.9
new file mode 100644
index 0000000000..1944096898
--- /dev/null
+++ b/examples/mdi/data.series.0.9
@@ -0,0 +1,1018 @@
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diff --git a/examples/mdi/data.snapshot b/examples/mdi/data.snapshot
new file mode 100644
index 0000000000..0bf550ef61
--- /dev/null
+++ b/examples/mdi/data.snapshot
@@ -0,0 +1,1018 @@
+LAMMPS data file via write_data, version 2 Jun 2022, timestep = 0
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diff --git a/examples/mdi/dump.17Jun22.series.alone.1 b/examples/mdi/dump.17Jun22.series.alone.1
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index 0000000000..0184de5802
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+0.0000000000000000e+00 8.9390353509656766e+00
+0.0000000000000000e+00 8.9390353509656766e+00
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diff --git a/examples/mdi/dump.17Jun22.series.driver.mpi.1 b/examples/mdi/dump.17Jun22.series.driver.mpi.1
new file mode 100644
index 0000000000..847432833a
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.series.driver.mpi.1
@@ -0,0 +1,1527 @@
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diff --git a/examples/mdi/dump.17Jun22.series.driver.mpi.4 b/examples/mdi/dump.17Jun22.series.driver.mpi.4
new file mode 100644
index 0000000000..847432833a
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.series.driver.mpi.4
@@ -0,0 +1,1527 @@
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diff --git a/examples/mdi/dump.17Jun22.series.driver.plugin.1 b/examples/mdi/dump.17Jun22.series.driver.plugin.1
new file mode 100644
index 0000000000..847432833a
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.series.driver.plugin.1
@@ -0,0 +1,1527 @@
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diff --git a/examples/mdi/dump.17Jun22.series.driver.plugin.3 b/examples/mdi/dump.17Jun22.series.driver.plugin.3
new file mode 100644
index 0000000000..847432833a
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.series.driver.plugin.3
@@ -0,0 +1,1527 @@
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diff --git a/examples/mdi/dump.17Jun22.series.driver.tcp.1 b/examples/mdi/dump.17Jun22.series.driver.tcp.1
new file mode 100644
index 0000000000..847432833a
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.series.driver.tcp.1
@@ -0,0 +1,1527 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
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+ITEM: BOX BOUNDS pp pp pp
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diff --git a/examples/mdi/dump.17Jun22.series.driver.tcp.4 b/examples/mdi/dump.17Jun22.series.driver.tcp.4
new file mode 100644
index 0000000000..847432833a
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.series.driver.tcp.4
@@ -0,0 +1,1527 @@
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+0
+ITEM: NUMBER OF ATOMS
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diff --git a/examples/mdi/dump.17Jun22.snapshot.alone.1 b/examples/mdi/dump.17Jun22.snapshot.alone.1
new file mode 100644
index 0000000000..3e7ef0a29b
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.snapshot.alone.1
@@ -0,0 +1,2036 @@
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diff --git a/examples/mdi/dump.17Jun22.snapshot.driver.mpi.1 b/examples/mdi/dump.17Jun22.snapshot.driver.mpi.1
new file mode 100644
index 0000000000..c4ee904680
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.snapshot.driver.mpi.1
@@ -0,0 +1,2036 @@
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diff --git a/examples/mdi/dump.17Jun22.snapshot.driver.mpi.4 b/examples/mdi/dump.17Jun22.snapshot.driver.mpi.4
new file mode 100644
index 0000000000..db50370991
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.snapshot.driver.mpi.4
@@ -0,0 +1,2036 @@
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diff --git a/examples/mdi/dump.17Jun22.snapshot.driver.plugin.1 b/examples/mdi/dump.17Jun22.snapshot.driver.plugin.1
new file mode 100644
index 0000000000..c4ee904680
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.snapshot.driver.plugin.1
@@ -0,0 +1,2036 @@
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diff --git a/examples/mdi/dump.17Jun22.snapshot.driver.plugin.3 b/examples/mdi/dump.17Jun22.snapshot.driver.plugin.3
new file mode 100644
index 0000000000..d12d121e55
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.snapshot.driver.plugin.3
@@ -0,0 +1,2036 @@
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diff --git a/examples/mdi/dump.17Jun22.snapshot.driver.tcp.1 b/examples/mdi/dump.17Jun22.snapshot.driver.tcp.1
new file mode 100644
index 0000000000..c4ee904680
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.snapshot.driver.tcp.1
@@ -0,0 +1,2036 @@
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+ITEM: NUMBER OF ATOMS
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diff --git a/examples/mdi/dump.17Jun22.snapshot.driver.tcp.4 b/examples/mdi/dump.17Jun22.snapshot.driver.tcp.4
new file mode 100644
index 0000000000..db50370991
--- /dev/null
+++ b/examples/mdi/dump.17Jun22.snapshot.driver.tcp.4
@@ -0,0 +1,2036 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
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+ITEM: BOX BOUNDS pp pp pp
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+318 1 7.34021 0.809849 5.26372 -2.78853 -11.1974 -10.3326
+319 1 7.36245 8.30575 6.05369 1.98185 25.0408 -10.0092
+320 1 6.64158 0.85851 5.99168 -3.68623 1.19752 6.36998
+321 1 8.13309 1.40671 5.10096 17.8835 4.45702 -4.02515
+322 1 0.892662 2.59499 5.00421 -20.8235 21.437 24.4928
+323 1 0.773043 1.57142 5.91415 4.22614 9.86073 2.56515
+324 1 8.33239 2.57823 5.60038 -0.623629 0.0892147 1.2306
+325 1 1.87225 1.66498 5.43985 -2.48264 -4.0236 -4.58226
+326 1 2.75473 2.72259 4.73435 -30.311 11.1987 -1.55273
+327 1 2.93165 2.12687 5.49641 -1.73472 -35.7803 16.6222
+328 1 1.7335 2.58373 5.90704 -3.71318 12.7214 1.30751
+329 1 3.77896 1.69526 4.65032 1.63977 11.6216 2.36832
+330 1 4.33882 2.78478 4.62298 7.45227 7.00188 -24.1667
+331 1 4.0935 2.44339 5.52545 -11.3615 -7.17888 20.8862
+332 1 3.18285 3.03749 5.86709 11.7107 14.2608 -10.1303
+333 1 5.16253 1.77254 5.33362 4.38648 8.73211 2.03951
+334 1 5.9743 2.78241 5.0854 16.8461 0.569184 7.37091
+335 1 6.05449 1.8557 6.00418 -1.07841 -2.85482 0.754485
+336 1 5.02736 2.93607 5.49369 -0.394928 -5.32288 -0.0457358
+337 1 6.65738 1.68333 5.09298 2.04945 -3.50949 1.46808
+338 1 7.506 2.4535 4.81544 -2.36267 6.50792 21.426
+339 1 7.5049 1.81157 5.81254 2.0705 -7.66144 9.63716
+340 1 6.81799 2.57614 5.74327 -5.22025 12.4071 0.584392
+341 1 8.08209 3.4329 4.82809 -0.388102 0.733533 -0.302449
+342 1 0.687603 4.05264 4.91973 13.3113 7.10483 -26.1293
+343 1 0.927182 3.40713 5.70883 1.42 -2.21252 8.41121
+344 1 8.39125 4.08596 5.64374 -17.7983 3.69834 21.9629
+345 1 1.85335 3.18328 4.91159 -22.5662 10.1648 8.61749
+346 1 2.62594 3.83741 5.0269 -11.5374 29.2389 12.1219
+347 1 2.23001 3.64598 5.99431 12.2251 -19.0314 6.6066
+348 1 1.61612 4.36322 5.62412 -4.72812 -41.6645 3.65456
+349 1 3.49026 3.4159 4.80384 34.5623 1.92174 -9.26957
+350 1 4.42781 4.48169 4.58587 2.89283 12.0072 14.2383
+351 1 4.32987 3.73273 5.40213 -1.15236 0.923586 4.29704
+352 1 3.35747 3.99106 6.24745 4.6285 19.5949 -5.94829
+353 1 5.1733 3.66262 4.57851 -0.760359 -3.40804 -5.73178
+354 1 5.75745 4.60154 4.93992 12.48 38.3619 -39.183
+355 1 5.60952 3.84508 5.51193 1.72033 -36.6996 37.1733
+356 1 4.90838 4.64872 5.58962 -7.33472 10.9707 -1.22542
+357 1 6.81366 3.55073 4.97382 -24.7572 -16.3635 34.7513
+358 1 7.36231 4.42367 5.08055 17.1166 2.62568 -2.95463
+359 1 7.4725 3.41969 5.92572 4.71216 -0.444272 -3.67252
+360 1 6.56495 4.37474 5.82163 -0.033274 -9.82017 -6.2351
+361 1 0.041011 5.18659 5.08838 -22.5443 6.51501 -27.8507
+362 1 1.02655 6.1046 4.9959 -2.55187 -8.42255 -9.06362
+363 1 0.725543 4.91454 5.73466 12.2313 -2.94426 20.5318
+364 1 0.0422288 5.86356 5.87032 0.0942915 12.4442 -1.56822
+365 1 1.61098 5.19782 5.1268 2.44581 33.2387 -21.9348
+366 1 2.65636 5.69092 5.09384 11.8609 0.215073 14.2086
+367 1 2.6104 4.85981 5.98721 5.66035 -5.70161 -4.77737
+368 1 1.90538 6.1737 5.70769 -41.2624 -24.39 16.3086
+369 1 3.46858 4.77582 5.16944 -0.707582 -1.43422 0.766057
+370 1 3.76426 5.90532 4.89181 3.4437 -1.11423 -2.15979
+371 1 4.07073 4.92867 6.32743 11.4607 -11.4553 -4.32634
+372 1 3.67793 5.86643 6.05942 -4.35866 5.03724 -1.47182
+373 1 4.98792 5.51389 4.93524 -8.4187 -10.8933 -4.11136
+374 1 5.89023 6.01641 5.05179 11.0493 7.97987 -0.316877
+375 1 5.84913 5.21289 5.8287 7.09495 5.60009 -11.1489
+376 1 4.95887 5.92462 6.03819 -1.41241 -1.47294 -8.90972
+377 1 6.72618 5.24569 4.87739 -4.6501 10.2679 6.06598
+378 1 7.69701 6.07801 4.9728 1.45309 -5.4044 1.15049
+379 1 7.57443 5.25318 5.8022 -4.19719 -6.86637 2.5693
+380 1 6.75672 5.96198 5.84181 4.25859 -4.73277 0.116077
+381 1 0.149236 6.9327 4.88187 0.301354 -7.8021 16.5737
+382 1 1.06612 7.54377 5.19235 6.17987 -18.0682 -12.1896
+383 1 0.908663 6.67909 5.83913 1.89859 7.5565 8.00921
+384 1 8.3967 7.73373 5.73713 17.5958 -22.201 25.7152
+385 1 2.09262 6.53099 4.7967 1.84262 19.7267 -15.5304
+386 1 2.6809 7.4184 4.97144 1.84587 -3.02643 6.66108
+387 1 2.76451 6.5131 6.02372 26.4927 9.3308 7.09081
+388 1 1.89235 7.21971 6.07993 -5.61302 23.442 -46.1583
+389 1 3.56452 6.91614 5.29782 1.29026 -2.451 2.37678
+390 1 4.22056 7.80764 5.23329 -2.48711 -3.82055 1.83806
+391 1 4.29263 6.77471 6.12925 7.35038 5.5119 -5.7056
+392 1 2.85273 7.60961 6.07343 16.4578 1.27697 -7.39815
+393 1 4.81773 6.56695 4.97715 -1.40117 8.33727 3.10183
+394 1 5.78811 7.39325 5.43254 7.66799 3.74746 -17.7564
+395 1 5.91597 6.55237 6.07292 -10.3134 0.875812 3.19143
+396 1 5.1536 7.54901 6.2302 -8.62748 1.72241 13.4381
+397 1 6.84976 6.76387 5.09828 -3.19969 2.83039 -4.79256
+398 1 7.54117 7.72913 5.1763 -12.4453 -25.3207 -11.2598
+399 1 7.70324 6.72981 5.83369 -19.5261 3.79708 -10.3274
+400 1 6.77336 7.41197 5.93794 -9.93531 -0.946567 -12.2979
+401 1 8.22949 8.35705 6.76928 1.64244 -1.45449 1.77988
+402 1 0.72004 0.832942 6.72959 22.4465 -5.361 -6.29847
+403 1 0.883022 0.0931191 7.57241 -5.23405 -15.4407 -5.32038
+404 1 0.0468789 0.82113 7.48906 -16.6351 2.71194 14.972
+405 1 2.03902 8.21121 6.63645 7.11775 -8.1199 -7.72414
+406 1 2.8098 1.35985 6.35749 11.4457 2.58538 -2.95276
+407 1 2.39096 8.06897 7.6788 1.19633 7.68608 5.18448
+408 1 1.75996 0.580686 7.28683 6.89284 15.6237 4.36189
+409 1 3.24708 7.93738 6.98795 5.84043 19.9452 -24.3758
+410 1 4.23919 0.919929 6.46503 -1.07654 -9.91612 -5.08402
+411 1 3.90772 0.424381 7.41946 37.0812 -23.6824 -3.45202
+412 1 2.91871 0.505987 7.33506 -26.0302 7.74114 -11.0468
+413 1 4.92803 0.11282 7.09764 -8.28234 1.33652 -4.84063
+414 1 5.89475 1.0043 6.70526 7.29393 0.830325 27.9656
+415 1 5.8956 8.35718 7.44426 -3.02776 0.024361 13.8614
+416 1 4.71342 1.28665 7.29701 10.263 5.35948 11.5905
+417 1 6.8248 0.0574117 7.01961 11.7828 1.29904 -9.90689
+418 1 7.52034 1.04303 6.65362 -4.17639 -6.17679 3.43381
+419 1 7.73603 8.17986 7.79994 1.7859 4.36245 -17.9939
+420 1 7.13318 0.752429 7.78463 13.3591 3.5282 -5.71599
+421 1 8.39243 1.66394 6.67161 -0.134672 7.39125 4.10576
+422 1 0.854509 2.49412 6.65204 0.887161 -2.38052 0.586225
+423 1 1.18138 1.63924 7.31791 -41.6971 -18.352 25.0151
+424 1 0.0943458 2.334 7.66786 0.324396 10.57 -15.5201
+425 1 1.87867 1.74452 6.645 -1.95754 3.46436 -44.2754
+426 1 2.63684 2.47303 6.52845 -8.45632 -20.7999 4.28943
+427 1 2.51699 1.47554 7.37579 1.92109 3.65888 22.6814
+428 1 1.82876 2.39767 7.50566 14.4123 21.9409 0.136363
+429 1 3.78398 2.21463 6.57246 -2.68631 2.13236 -0.792617
+430 1 4.46308 3.07592 6.43555 -3.89191 7.33892 -9.13636
+431 1 3.59875 1.35397 7.20413 -9.98874 22.9069 2.08665
+432 1 3.19396 2.3577 7.56493 -2.6719 3.09783 -0.16421
+433 1 5.06299 2.1644 6.37533 -2.58633 -2.00836 2.79809
+434 1 5.67119 3.15784 6.34996 -0.566548 -6.83481 -5.10746
+435 1 5.66575 1.97666 7.57441 -14.7077 -20.3342 4.08546
+436 1 4.67442 2.64884 7.36908 -6.67424 -36.8328 0.644107
+437 1 6.68154 1.59605 7.24042 -18.9747 -1.14386 -19.0037
+438 1 7.52504 2.47849 6.70825 -1.30537 -8.16455 -5.2397
+439 1 7.60687 1.7083 7.61907 22.0172 -9.53549 -2.5479
+440 1 6.29708 2.66318 7.23348 12.1765 11.0009 -15.9537
+441 1 0.116615 3.32613 6.70965 -8.35482 -2.36763 -31.1169
+442 1 0.754871 4.30259 6.64315 -6.49201 3.33528 -9.76479
+443 1 0.673999 3.30917 7.54182 21.55 -11.008 11.6004
+444 1 8.2904 4.07274 7.4316 9.5379 25.3171 7.28976
+445 1 1.3832 3.4915 6.68441 -1.24784 -22.5622 2.29536
+446 1 2.09272 4.19927 6.89939 7.14914 10.3433 -0.646722
+447 1 2.38812 3.48925 7.75082 -1.53849 -4.15299 -0.56146
+448 1 0.98545 4.31304 7.66307 5.8465 7.34467 12.6645
+449 1 3.01955 3.30623 6.95327 13.2113 8.86686 7.49164
+450 1 4.09943 3.91395 7.09298 -2.48303 5.76893 1.33505
+451 1 4.01094 3.20608 7.89765 -2.70921 2.34384 1.12391
+452 1 3.37728 4.06259 7.97546 3.1883 6.31048 -16.9835
+453 1 4.95274 4.06193 6.44472 -50.262 -12.0969 -14.4258
+454 1 5.82886 4.19415 6.78586 51.8922 14.3443 21.8961
+455 1 5.38346 3.34165 7.34475 16.015 22.8896 8.36611
+456 1 5.08561 4.4601 7.63447 17.0994 -9.93497 -11.4722
+457 1 6.63523 3.51978 6.68288 11.156 -6.22589 -13.2585
+458 1 7.56324 4.26511 6.59456 -1.25309 2.63878 0.745103
+459 1 7.65852 3.28844 7.34661 -10.7372 -4.25374 3.64969
+460 1 6.81691 4.07739 7.53042 5.20496 31.087 -1.8792
+461 1 0.0305913 5.07954 6.63961 -13.4152 -0.334577 -15.0347
+462 1 0.755373 5.9128 6.63716 6.29428 -4.8245 9.83099
+463 1 0.228688 5.17338 7.63443 6.77209 -15.3569 2.77515
+464 1 0.0239769 6.1789 7.50959 5.71025 13.0173 8.45368
+465 1 1.62736 5.16876 6.26262 -1.95267 15.3222 16.2267
+466 1 2.58882 5.57631 6.81228 -21.3734 15.7914 -12.1527
+467 1 2.44828 4.86387 7.63128 0.635145 -14.9061 -0.714387
+468 1 1.59901 5.57209 7.51534 -11.1496 -3.28487 -5.03165
+469 1 3.34619 4.96263 7.08932 17.4571 -30.3367 -0.525226
+470 1 4.2543 5.71212 7.1129 9.72931 3.13017 -7.54215
+471 1 4.20945 4.90695 7.86069 -23.7666 -21.5851 -7.20856
+472 1 3.30097 5.87496 7.52978 -1.62077 18.6793 20.7743
+473 1 5.31869 5.1825 6.70313 -6.70115 -5.30598 20.424
+474 1 6.1285 5.9705 7.04356 -55.8752 -30.7828 -22.045
+475 1 6.19989 5.01385 7.64593 -24.2843 -27.8512 -0.0723503
+476 1 5.23737 5.71302 7.75618 7.88564 -2.82129 -5.95862
+477 1 6.57282 5.00818 6.64579 3.73801 7.56977 2.57742
+478 1 7.65968 6.07456 6.846 -10.6673 -6.72159 -16.2973
+479 1 7.41458 5.08419 7.34751 2.79575 -2.58892 1.26995
+480 1 6.72257 5.83109 7.80136 50.7146 16.6992 29.5346
+481 1 0.0723308 6.76891 6.47705 11.6111 8.10298 22.8191
+482 1 1.02933 7.74537 6.50218 -6.26193 -3.88943 1.15511
+483 1 0.947055 6.70337 7.58592 -5.51835 -14.0139 4.24362
+484 1 0.0848928 7.36532 7.45176 -1.87156 3.22591 1.0451
+485 1 1.56902 6.60766 6.76327 -14.013 -31.9293 15.0177
+486 1 2.40361 7.17234 6.95829 30.5527 12.991 8.35655
+487 1 2.29885 6.36291 7.58786 1.80834 5.53646 4.44151
+488 1 1.553 7.54602 7.43994 -8.27629 2.11355 -7.51923
+489 1 3.47111 6.73135 6.78593 -6.0772 1.66346 11.0677
+490 1 4.24975 7.49747 6.97664 2.8759 -9.15152 10.7243
+491 1 4.10179 6.68273 7.72108 -3.71491 1.8557 -11.1514
+492 1 3.18945 7.41445 7.81539 11.7129 -34.8369 22.2868
+493 1 5.09069 6.56162 6.92242 0.709322 1.72009 4.70344
+494 1 6.15914 7.53992 6.80488 -4.25562 -6.4834 8.29409
+495 1 6.17817 6.79535 7.72789 -19.4606 -0.130997 -26.8387
+496 1 5.10104 7.47088 7.65047 -2.76834 -2.47532 -11.4779
+497 1 6.74018 6.65599 6.74814 32.1985 25.9827 -14.7809
+498 1 7.41102 7.54832 6.72723 12.7336 -14.2037 26.5422
+499 1 7.28837 6.72521 7.66327 11.2322 2.95469 4.78999
+500 1 6.81386 7.67069 7.84231 -16.9841 5.08288 -4.95949
diff --git a/examples/mdi/in.aimd.alone b/examples/mdi/in.aimd.alone
index e2857c5704..9332730af4 100644
--- a/examples/mdi/in.aimd.alone
+++ b/examples/mdi/in.aimd.alone
@@ -29,4 +29,4 @@ fix		1 all nve
 thermo_style    custom step temp pe etotal press vol
 thermo          1
 
-run             5
+run             10
diff --git a/examples/mdi/in.aimd.driver b/examples/mdi/in.aimd.driver
index 5ee23ebe8d..652048b6c4 100644
--- a/examples/mdi/in.aimd.driver
+++ b/examples/mdi/in.aimd.driver
@@ -23,10 +23,9 @@ fix		1 all nve
 # NPT
 #fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
 
-fix             2 all mdi/aimd
-fix_modify      2 energy yes virial yes
+fix             2 all mdi/qm virial yes
 
 thermo_style    custom step temp pe etotal press vol
 thermo          1
 
-run             5
+run             10
diff --git a/examples/mdi/in.aimd.driver.plugin b/examples/mdi/in.aimd.driver.plugin
index d8c7fdde62..a021f12b07 100644
--- a/examples/mdi/in.aimd.driver.plugin
+++ b/examples/mdi/in.aimd.driver.plugin
@@ -23,12 +23,11 @@ fix		1 all nve
 # NPT
 #fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
 
-fix             2 all mdi/aimd
-fix_modify      2 energy yes virial yes
+fix             2 all mdi/qm virial yes
 
 thermo_style    custom step temp pe etotal press vol
 thermo          1
 
-mdi             plugin lammps mdi "-role ENGINE -name lammps -method LINK" &
+mdi             plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" &
                 infile in.aimd.engine extra "-log log.aimd.engine.plugin" &
-                command "run 5"
+                command "run 10"
diff --git a/examples/mdi/in.aimd.engine b/examples/mdi/in.aimd.engine
index 11d22c750e..a64d166a24 100644
--- a/examples/mdi/in.aimd.engine
+++ b/examples/mdi/in.aimd.engine
@@ -1,16 +1,11 @@
 # 3d Lennard-Jones melt - MDI engine script
 
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
 units		lj
 atom_style	atomic
 
-lattice		fcc 0.8442
-region		box block 0 $x 0 $y 0 $z
+lattice		fcc 1.0
+region		box block 0 1 0 1 0 1
 create_box	1 box
-create_atoms	1 box
 mass		1 1.0
 
 pair_style	lj/cut 2.5
@@ -19,4 +14,7 @@ pair_coeff	1 1 1.0 1.0 2.5
 neighbor	0.3 bin
 neigh_modify	delay 0 every 1 check yes
 
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
 mdi             engine
diff --git a/examples/mdi/in.aimd.mm b/examples/mdi/in.aimdpy.mm
similarity index 100%
rename from examples/mdi/in.aimd.mm
rename to examples/mdi/in.aimdpy.mm
diff --git a/examples/mdi/in.aimd.qm b/examples/mdi/in.aimdpy.qm
similarity index 100%
rename from examples/mdi/in.aimd.qm
rename to examples/mdi/in.aimdpy.qm
diff --git a/examples/mdi/in.sequence b/examples/mdi/in.sequence.python
similarity index 99%
rename from examples/mdi/in.sequence
rename to examples/mdi/in.sequence.python
index c094326ae7..6f28922a66 100644
--- a/examples/mdi/in.sequence
+++ b/examples/mdi/in.sequence.python
@@ -19,3 +19,4 @@ fix             1 all nve
 thermo          10
 
 mdi             engine
+
diff --git a/examples/mdi/in.series.alone b/examples/mdi/in.series.alone
new file mode 100644
index 0000000000..2e17468507
--- /dev/null
+++ b/examples/mdi/in.series.alone
@@ -0,0 +1,37 @@
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+
+  pair_style	lj/cut 2.5
+  pair_coeff	1 1 1.0 1.0 2.5
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  compute       1 all pressure NULL virial
+
+  thermo_style  custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+  run           0
+
+  write_dump    all custom dump.series.alone &
+                id type x y z fx fy fz modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
diff --git a/examples/mdi/in.series.driver b/examples/mdi/in.series.driver
new file mode 100644
index 0000000000..267df465fc
--- /dev/null
+++ b/examples/mdi/in.series.driver
@@ -0,0 +1,39 @@
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+mdi             connect
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+
+  write_dump    all custom dump.series.driver &
+                id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+  
+  clear
+
+next rho
+
+jump SELF LOOP
+
+mdi             exit
diff --git a/examples/mdi/in.series.driver.plugin b/examples/mdi/in.series.driver.plugin
new file mode 100644
index 0000000000..f1189940b4
--- /dev/null
+++ b/examples/mdi/in.series.driver.plugin
@@ -0,0 +1,38 @@
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  mdi           plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" &
+                infile in.series.engine &
+                extra "-log log.series.engine.plugin" &
+                command "run 0"
+
+  write_dump    all custom dump.series.driver.plugin &
+                id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
diff --git a/examples/mdi/in.series.engine b/examples/mdi/in.series.engine
new file mode 100644
index 0000000000..f3293e048d
--- /dev/null
+++ b/examples/mdi/in.series.engine
@@ -0,0 +1,17 @@
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+region		box block 0 1 0 1 0 1
+create_box	1 box
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
diff --git a/examples/mdi/in.snapshot.alone b/examples/mdi/in.snapshot.alone
new file mode 100644
index 0000000000..7633dcaae3
--- /dev/null
+++ b/examples/mdi/in.snapshot.alone
@@ -0,0 +1,28 @@
+# 3d Lennard-Jones melt - MDI driver script
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+compute         1 all pressure NULL virial
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.alone &
+                id type x y z fx fy fz
+dump_modify     1 sort id
+
+run             300
diff --git a/examples/mdi/in.snapshot.driver b/examples/mdi/in.snapshot.driver
new file mode 100644
index 0000000000..78205efb0f
--- /dev/null
+++ b/examples/mdi/in.snapshot.driver
@@ -0,0 +1,33 @@
+# 3d Lennard-Jones melt - MDI driver script
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 100 virial yes
+
+compute         1 all pressure NULL virial
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.driver &
+                id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+run             300 pre no post no every 100 &
+                "print 'QM eng = $(f_2/atoms)'" & 
+                "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
diff --git a/examples/mdi/in.snapshot.driver.plugin b/examples/mdi/in.snapshot.driver.plugin
new file mode 100644
index 0000000000..37f0fba2f9
--- /dev/null
+++ b/examples/mdi/in.snapshot.driver.plugin
@@ -0,0 +1,42 @@
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 100 virial yes
+
+compute         1 all pressure NULL virial
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.driver.plugin &
+                id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+mdi             plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" &
+                infile in.snapshot.engine &
+                extra "-log log.snapshot.engine.plugin" &
+                command """
+                run 300 pre no post no every 100
+                "print 'QM eng = $(f_2/atoms)'"
+                "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+                """
diff --git a/examples/mdi/in.snapshot.engine b/examples/mdi/in.snapshot.engine
new file mode 100644
index 0000000000..f3293e048d
--- /dev/null
+++ b/examples/mdi/in.snapshot.engine
@@ -0,0 +1,17 @@
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+region		box block 0 1 0 1 0 1
+create_box	1 box
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1 b/examples/mdi/log.17Jun22.aimd.alone.1
similarity index 50%
rename from examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1
rename to examples/mdi/log.17Jun22.aimd.alone.1
index 5fa3743530..c7b0f2c492 100644
--- a/examples/mdi/log.7Apr22.mdi.aimd.alone.g++.1
+++ b/examples/mdi/log.17Jun22.aimd.alone.1
@@ -1,4 +1,4 @@
-LAMMPS (17 Feb 2022)
+LAMMPS (2 Jun 2022)
 # 3d Lennard-Jones melt - MDI driver script
 
 variable	x index 5
@@ -39,8 +39,8 @@ fix		1 all nve
 thermo_style    custom step temp pe etotal press vol
 thermo          1
 
-run             5
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+run             10
+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
@@ -54,37 +54,42 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0         1.44   -6.7733681   -4.6176881   -5.0221006    592.27671 
-       1    1.4377309   -6.7699814   -4.6176981   -5.0007431    592.27671 
-       2     1.430825   -6.7596844   -4.6177394   -4.9363501    592.27671 
-       3    1.4189655   -6.7420029   -4.6178116   -4.8276957    592.27671 
-       4    1.4016029   -6.7161132   -4.6179137   -4.6726332    592.27671 
-       5    1.3779738   -6.6808361   -4.6180094    -4.468186    592.27671 
-Loop time of 0.00427098 on 1 procs for 5 steps with 500 atoms
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   1.44          -6.7733681     -4.6176881     -5.0221006      592.27671    
+         1   1.4377309     -6.7699814     -4.6176981     -5.0007431      592.27671    
+         2   1.430825      -6.7596844     -4.6177394     -4.9363501      592.27671    
+         3   1.4189655     -6.7420029     -4.6178116     -4.8276957      592.27671    
+         4   1.4016029     -6.7161132     -4.6179137     -4.6726332      592.27671    
+         5   1.3779738     -6.6808361     -4.6180094     -4.468186       592.27671    
+         6   1.3471497     -6.6344152     -4.6177322     -4.2103477      592.27671    
+         7   1.3081237     -6.5752633     -4.6170021     -3.8956402      592.27671    
+         8   1.2599751     -6.502724      -4.6165412     -3.5228721      592.27671    
+         9   1.2021373     -6.4153971     -4.6157975     -3.0910274      592.27671    
+        10   1.1347688     -6.3153532     -4.6166043     -2.6072847      592.27671    
+Loop time of 0.00919691 on 1 procs for 10 steps with 500 atoms
 
-Performance: 505739.085 tau/day, 1170.692 timesteps/s
-73.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 469723.136 tau/day, 1087.322 timesteps/s
+98.9% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.0038665  | 0.0038665  | 0.0038665  |   0.0 | 90.53
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0001297  | 0.0001297  | 0.0001297  |   0.0 |  3.04
-Output  | 0.00014902 | 0.00014902 | 0.00014902 |   0.0 |  3.49
-Modify  | 6.5249e-05 | 6.5249e-05 | 6.5249e-05 |   0.0 |  1.53
-Other   |            | 6.054e-05  |            |       |  1.42
+Pair    | 0.0066536  | 0.0066536  | 0.0066536  |   0.0 | 72.35
+Neigh   | 0.0017906  | 0.0017906  | 0.0017906  |   0.0 | 19.47
+Comm    | 0.0002554  | 0.0002554  | 0.0002554  |   0.0 |  2.78
+Output  | 0.00029976 | 0.00029976 | 0.00029976 |   0.0 |  3.26
+Modify  | 9.8718e-05 | 9.8718e-05 | 9.8718e-05 |   0.0 |  1.07
+Other   |            | 9.887e-05  |            |       |  1.08
 
 Nlocal:            500 ave         500 max         500 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 Nghost:           1956 ave        1956 max        1956 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:          19500 ave       19500 max       19500 min
+Neighs:          19396 ave       19396 max       19396 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 19500
-Ave neighs/atom = 39
-Neighbor list builds = 0
+Total # of neighbors = 19396
+Ave neighs/atom = 38.792
+Neighbor list builds = 1
 Dangerous builds = 0
 Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.driver.mpi.1 b/examples/mdi/log.17Jun22.aimd.driver.mpi.1
new file mode 100644
index 0000000000..e06ca0ada1
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.driver.mpi.1
@@ -0,0 +1,83 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+# NVE
+fix		1 all nve
+# NPT
+#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
+
+fix             2 all mdi/qm virial yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+run             10
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   1.44          -6.7733681     -4.6176881     -5.0221006      592.27671    
+         1   1.4377309     -6.7699814     -4.6176981     -5.0007431      592.27671    
+         2   1.430825      -6.7596844     -4.6177394     -4.9363501      592.27671    
+         3   1.4189655     -6.7420029     -4.6178116     -4.8276957      592.27671    
+         4   1.4016029     -6.7161132     -4.6179137     -4.6726332      592.27671    
+         5   1.3779738     -6.6808361     -4.6180094     -4.468186       592.27671    
+         6   1.3471497     -6.6344152     -4.6177322     -4.2103477      592.27671    
+         7   1.3081237     -6.5752633     -4.6170021     -3.8956402      592.27671    
+         8   1.2599751     -6.502724      -4.6165412     -3.5228721      592.27671    
+         9   1.2021373     -6.4153971     -4.6157975     -3.0910274      592.27671    
+        10   1.1347688     -6.3153532     -4.6166043     -2.6072847      592.27671    
+Loop time of 0.0078442 on 1 procs for 10 steps with 500 atoms
+
+Performance: 550725.026 tau/day, 1274.826 timesteps/s
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 1.592e-06  | 1.592e-06  | 1.592e-06  |   0.0 |  0.02
+Comm    | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 |   0.0 |  0.34
+Output  | 0.00021168 | 0.00021168 | 0.00021168 |   0.0 |  2.70
+Modify  | 0.0075488  | 0.0075488  | 0.0075488  |   0.0 | 96.23
+Other   |            | 5.544e-05  |            |       |  0.71
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.driver.mpi.3 b/examples/mdi/log.17Jun22.aimd.driver.mpi.3
new file mode 100644
index 0000000000..e2f228ca6c
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.driver.mpi.3
@@ -0,0 +1,83 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+# NVE
+fix		1 all nve
+# NPT
+#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
+
+fix             2 all mdi/qm virial yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+run             10
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   1.44          -6.7733681     -4.6176881     -5.0221006      592.27671    
+         1   1.4377309     -6.7699814     -4.6176981     -5.0007431      592.27671    
+         2   1.430825      -6.7596844     -4.6177394     -4.9363501      592.27671    
+         3   1.4189655     -6.7420029     -4.6178116     -4.8276957      592.27671    
+         4   1.4016029     -6.7161132     -4.6179137     -4.6726332      592.27671    
+         5   1.3779738     -6.6808361     -4.6180094     -4.468186       592.27671    
+         6   1.3471497     -6.6344152     -4.6177322     -4.2103477      592.27671    
+         7   1.3081237     -6.5752633     -4.6170021     -3.8956402      592.27671    
+         8   1.2599751     -6.502724      -4.6165412     -3.5228721      592.27671    
+         9   1.2021373     -6.4153971     -4.6157975     -3.0910274      592.27671    
+        10   1.1347688     -6.3153532     -4.6166043     -2.6072847      592.27671    
+Loop time of 0.00523112 on 3 procs for 10 steps with 500 atoms
+
+Performance: 825827.658 tau/day, 1911.638 timesteps/s
+98.8% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 5.95e-07   | 1.7073e-06 | 3.907e-06  |   0.0 |  0.03
+Comm    | 3.8259e-05 | 6.2707e-05 | 7.5974e-05 |   0.0 |  1.20
+Output  | 0.00017543 | 0.00021238 | 0.00028075 |   0.0 |  4.06
+Modify  | 0.004815   | 0.0048289  | 0.0048521  |   0.0 | 92.31
+Other   |            | 0.0001254  |            |       |  2.40
+
+Nlocal:        166.667 ave         176 max         150 min
+Histogram: 1 0 0 0 0 0 0 0 0 2
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.driver.plugin.1 b/examples/mdi/log.17Jun22.aimd.driver.plugin.1
new file mode 100644
index 0000000000..73779fc350
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.driver.plugin.1
@@ -0,0 +1,84 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+# NVE
+fix		1 all nve
+# NPT
+#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
+
+fix             2 all mdi/qm virial yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.aimd.engine extra "-log log.aimd.engine.plugin"                 command "run 10"
+run 10
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   1.44          -6.7733681     -4.6176881     -5.0221006      592.27671    
+         1   1.4377309     -6.7699814     -4.6176981     -5.0007431      592.27671    
+         2   1.430825      -6.7596844     -4.6177394     -4.9363501      592.27671    
+         3   1.4189655     -6.7420029     -4.6178116     -4.8276957      592.27671    
+         4   1.4016029     -6.7161132     -4.6179137     -4.6726332      592.27671    
+         5   1.3779738     -6.6808361     -4.6180094     -4.468186       592.27671    
+         6   1.3471497     -6.6344152     -4.6177322     -4.2103477      592.27671    
+         7   1.3081237     -6.5752633     -4.6170021     -3.8956402      592.27671    
+         8   1.2599751     -6.502724      -4.6165412     -3.5228721      592.27671    
+         9   1.2021373     -6.4153971     -4.6157975     -3.0910274      592.27671    
+        10   1.1347688     -6.3153532     -4.6166043     -2.6072847      592.27671    
+Loop time of 0.00940117 on 1 procs for 10 steps with 500 atoms
+
+Performance: 459517.175 tau/day, 1063.697 timesteps/s
+96.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 1.9e-06    | 1.9e-06    | 1.9e-06    |   0.0 |  0.02
+Comm    | 3.0131e-05 | 3.0131e-05 | 3.0131e-05 |   0.0 |  0.32
+Output  | 0.00030359 | 0.00030359 | 0.00030359 |   0.0 |  3.23
+Modify  | 0.0090041  | 0.0090041  | 0.0090041  |   0.0 | 95.78
+Other   |            | 6.144e-05  |            |       |  0.65
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.driver.plugin.3 b/examples/mdi/log.17Jun22.aimd.driver.plugin.3
new file mode 100644
index 0000000000..7bb02f5f35
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.driver.plugin.3
@@ -0,0 +1,84 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+# NVE
+fix		1 all nve
+# NPT
+#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
+
+fix             2 all mdi/qm virial yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.aimd.engine extra "-log log.aimd.engine.plugin"                 command "run 10"
+run 10
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   1.44          -6.7733681     -4.6176881     -5.0221006      592.27671    
+         1   1.4377309     -6.7699814     -4.6176981     -5.0007431      592.27671    
+         2   1.430825      -6.7596844     -4.6177394     -4.9363501      592.27671    
+         3   1.4189655     -6.7420029     -4.6178116     -4.8276957      592.27671    
+         4   1.4016029     -6.7161132     -4.6179137     -4.6726332      592.27671    
+         5   1.3779738     -6.6808361     -4.6180094     -4.468186       592.27671    
+         6   1.3471497     -6.6344152     -4.6177322     -4.2103477      592.27671    
+         7   1.3081237     -6.5752633     -4.6170021     -3.8956402      592.27671    
+         8   1.2599751     -6.502724      -4.6165412     -3.5228721      592.27671    
+         9   1.2021373     -6.4153971     -4.6157975     -3.0910274      592.27671    
+        10   1.1347688     -6.3153532     -4.6166043     -2.6072847      592.27671    
+Loop time of 0.00613177 on 3 procs for 10 steps with 500 atoms
+
+Performance: 704527.327 tau/day, 1630.850 timesteps/s
+99.2% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 7.93e-07   | 1.8723e-06 | 3.996e-06  |   0.0 |  0.03
+Comm    | 4.4254e-05 | 7.4628e-05 | 9.321e-05  |   0.0 |  1.22
+Output  | 0.00019476 | 0.00024309 | 0.00032745 |   0.0 |  3.96
+Modify  | 0.005637   | 0.0056559  | 0.0056903  |   0.0 | 92.24
+Other   |            | 0.0001563  |            |       |  2.55
+
+Nlocal:        166.667 ave         176 max         150 min
+Histogram: 1 0 0 0 0 0 0 0 0 2
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.driver.tcp.1 b/examples/mdi/log.17Jun22.aimd.driver.tcp.1
new file mode 100644
index 0000000000..db7413cc9e
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.driver.tcp.1
@@ -0,0 +1,83 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+# NVE
+fix		1 all nve
+# NPT
+#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
+
+fix             2 all mdi/qm virial yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+run             10
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   1.44          -6.7733681     -4.6176881     -5.0221006      592.27671    
+         1   1.4377309     -6.7699814     -4.6176981     -5.0007431      592.27671    
+         2   1.430825      -6.7596844     -4.6177394     -4.9363501      592.27671    
+         3   1.4189655     -6.7420029     -4.6178116     -4.8276957      592.27671    
+         4   1.4016029     -6.7161132     -4.6179137     -4.6726332      592.27671    
+         5   1.3779738     -6.6808361     -4.6180094     -4.468186       592.27671    
+         6   1.3471497     -6.6344152     -4.6177322     -4.2103477      592.27671    
+         7   1.3081237     -6.5752633     -4.6170021     -3.8956402      592.27671    
+         8   1.2599751     -6.502724      -4.6165412     -3.5228721      592.27671    
+         9   1.2021373     -6.4153971     -4.6157975     -3.0910274      592.27671    
+        10   1.1347688     -6.3153532     -4.6166043     -2.6072847      592.27671    
+Loop time of 2.41182 on 1 procs for 10 steps with 500 atoms
+
+Performance: 1791.180 tau/day, 4.146 timesteps/s
+0.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 2.596e-06  | 2.596e-06  | 2.596e-06  |   0.0 |  0.00
+Comm    | 4.9627e-05 | 4.9627e-05 | 4.9627e-05 |   0.0 |  0.00
+Output  | 0.00063707 | 0.00063707 | 0.00063707 |   0.0 |  0.03
+Modify  | 2.411      | 2.411      | 2.411      |   0.0 | 99.97
+Other   |            | 0.0001146  |            |       |  0.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/mdi/log.17Jun22.aimd.driver.tcp.3 b/examples/mdi/log.17Jun22.aimd.driver.tcp.3
new file mode 100644
index 0000000000..43910d1a25
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.driver.tcp.3
@@ -0,0 +1,83 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+# NVE
+fix		1 all nve
+# NPT
+#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
+
+fix             2 all mdi/qm virial yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+run             10
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   1.44          -6.7733681     -4.6176881     -5.0221006      592.27671    
+         1   1.4377309     -6.7699814     -4.6176981     -5.0007431      592.27671    
+         2   1.430825      -6.7596844     -4.6177394     -4.9363501      592.27671    
+         3   1.4189655     -6.7420029     -4.6178116     -4.8276957      592.27671    
+         4   1.4016029     -6.7161132     -4.6179137     -4.6726332      592.27671    
+         5   1.3779738     -6.6808361     -4.6180094     -4.468186       592.27671    
+         6   1.3471497     -6.6344152     -4.6177322     -4.2103477      592.27671    
+         7   1.3081237     -6.5752633     -4.6170021     -3.8956402      592.27671    
+         8   1.2599751     -6.502724      -4.6165412     -3.5228721      592.27671    
+         9   1.2021373     -6.4153971     -4.6157975     -3.0910274      592.27671    
+        10   1.1347688     -6.3153532     -4.6166043     -2.6072847      592.27671    
+Loop time of 2.39983 on 3 procs for 10 steps with 500 atoms
+
+Performance: 1800.127 tau/day, 4.167 timesteps/s
+66.7% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 3.75e-07   | 1.3583e-06 | 2.574e-06  |   0.0 |  0.00
+Comm    | 5.4167e-05 | 0.00010938 | 0.00015338 |   0.0 |  0.00
+Output  | 0.00030885 | 0.00042099 | 0.00064497 |   0.0 |  0.02
+Modify  | 2.3988     | 2.3989     | 2.3989     |   0.0 | 99.96
+Other   |            | 0.0004276  |            |       |  0.02
+
+Nlocal:        166.667 ave         176 max         150 min
+Histogram: 1 0 0 0 0 0 0 0 0 2
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/mdi/log.17Jun22.aimd.engine.mpi.1 b/examples/mdi/log.17Jun22.aimd.engine.mpi.1
new file mode 100644
index 0000000000..cb2e94c705
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.engine.mpi.1
@@ -0,0 +1,55 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   0             -6.7733681     -6.7733681     -6.2353173      592.27671    
+         1   0             -6.7699814     -6.7699814     -6.2120481      592.27671    
+         2   0             -6.7596844     -6.7596844     -6.1418368      592.27671    
+         3   0             -6.7420029     -6.7420029     -6.0231905      592.27671    
+         4   0             -6.7161132     -6.7161132     -5.8534999      592.27671    
+         5   0             -6.6808361     -6.6808361     -5.6291449      592.27671    
+         6   0             -6.6344152     -6.6344152     -5.3453369      592.27671    
+         7   0             -6.5752633     -6.5752633     -4.9977496      592.27671    
+         8   0             -6.502724      -6.502724      -4.5844158      592.27671    
+         9   0             -6.4153971     -6.4153971     -4.103842       592.27671    
+        10   0             -6.3153532     -6.3153532     -3.5633405      592.27671    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.engine.mpi.4 b/examples/mdi/log.17Jun22.aimd.engine.mpi.4
new file mode 100644
index 0000000000..6d390106ce
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.engine.mpi.4
@@ -0,0 +1,55 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   0             -6.7733681     -6.7733681     -6.2353173      592.27671    
+         1   0             -6.7699814     -6.7699814     -6.2120481      592.27671    
+         2   0             -6.7596844     -6.7596844     -6.1418368      592.27671    
+         3   0             -6.7420029     -6.7420029     -6.0231905      592.27671    
+         4   0             -6.7161132     -6.7161132     -5.8534999      592.27671    
+         5   0             -6.6808361     -6.6808361     -5.6291449      592.27671    
+         6   0             -6.6344152     -6.6344152     -5.3453369      592.27671    
+         7   0             -6.5752633     -6.5752633     -4.9977496      592.27671    
+         8   0             -6.502724      -6.502724      -4.5844158      592.27671    
+         9   0             -6.4153971     -6.4153971     -4.103842       592.27671    
+        10   0             -6.3153532     -6.3153532     -3.5633405      592.27671    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.engine.plugin.1 b/examples/mdi/log.17Jun22.aimd.engine.plugin.1
new file mode 100644
index 0000000000..cb2e94c705
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.engine.plugin.1
@@ -0,0 +1,55 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   0             -6.7733681     -6.7733681     -6.2353173      592.27671    
+         1   0             -6.7699814     -6.7699814     -6.2120481      592.27671    
+         2   0             -6.7596844     -6.7596844     -6.1418368      592.27671    
+         3   0             -6.7420029     -6.7420029     -6.0231905      592.27671    
+         4   0             -6.7161132     -6.7161132     -5.8534999      592.27671    
+         5   0             -6.6808361     -6.6808361     -5.6291449      592.27671    
+         6   0             -6.6344152     -6.6344152     -5.3453369      592.27671    
+         7   0             -6.5752633     -6.5752633     -4.9977496      592.27671    
+         8   0             -6.502724      -6.502724      -4.5844158      592.27671    
+         9   0             -6.4153971     -6.4153971     -4.103842       592.27671    
+        10   0             -6.3153532     -6.3153532     -3.5633405      592.27671    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.engine.plugin.3 b/examples/mdi/log.17Jun22.aimd.engine.plugin.3
new file mode 100644
index 0000000000..cd227cffd0
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.engine.plugin.3
@@ -0,0 +1,55 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 3 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 3 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   0             -6.7733681     -6.7733681     -6.2353173      592.27671    
+         1   0             -6.7699814     -6.7699814     -6.2120481      592.27671    
+         2   0             -6.7596844     -6.7596844     -6.1418368      592.27671    
+         3   0             -6.7420029     -6.7420029     -6.0231905      592.27671    
+         4   0             -6.7161132     -6.7161132     -5.8534999      592.27671    
+         5   0             -6.6808361     -6.6808361     -5.6291449      592.27671    
+         6   0             -6.6344152     -6.6344152     -5.3453369      592.27671    
+         7   0             -6.5752633     -6.5752633     -4.9977496      592.27671    
+         8   0             -6.502724      -6.502724      -4.5844158      592.27671    
+         9   0             -6.4153971     -6.4153971     -4.103842       592.27671    
+        10   0             -6.3153532     -6.3153532     -3.5633405      592.27671    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimd.engine.tcp.1 b/examples/mdi/log.17Jun22.aimd.engine.tcp.1
new file mode 100644
index 0000000000..9b1ae4a9e1
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.engine.tcp.1
@@ -0,0 +1,55 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   0             -6.7733681     -6.7733681     -6.2353173      592.27671    
+         1   0             -6.7699814     -6.7699814     -6.2120481      592.27671    
+         2   0             -6.7596844     -6.7596844     -6.1418368      592.27671    
+         3   0             -6.7420029     -6.7420029     -6.0231905      592.27671    
+         4   0             -6.7161132     -6.7161132     -5.8534999      592.27671    
+         5   0             -6.6808361     -6.6808361     -5.6291449      592.27671    
+         6   0             -6.6344152     -6.6344152     -5.3453369      592.27671    
+         7   0             -6.5752633     -6.5752633     -4.9977496      592.27671    
+         8   0             -6.502724      -6.502724      -4.5844158      592.27671    
+         9   0             -6.4153971     -6.4153971     -4.103842       592.27671    
+        10   0             -6.3153532     -6.3153532     -3.5633405      592.27671    
+Total wall time: 0:00:02
diff --git a/examples/mdi/log.17Jun22.aimd.engine.tcp.4 b/examples/mdi/log.17Jun22.aimd.engine.tcp.4
new file mode 100644
index 0000000000..7bca369d96
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimd.engine.tcp.4
@@ -0,0 +1,55 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+thermo_style    custom step temp pe etotal press vol
+thermo          1
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes
+   Step          Temp          PotEng         TotEng         Press          Volume    
+         0   0             -6.7733681     -6.7733681     -6.2353173      592.27671    
+         1   0             -6.7699814     -6.7699814     -6.2120481      592.27671    
+         2   0             -6.7596844     -6.7596844     -6.1418368      592.27671    
+         3   0             -6.7420029     -6.7420029     -6.0231905      592.27671    
+         4   0             -6.7161132     -6.7161132     -5.8534999      592.27671    
+         5   0             -6.6808361     -6.6808361     -5.6291449      592.27671    
+         6   0             -6.6344152     -6.6344152     -5.3453369      592.27671    
+         7   0             -6.5752633     -6.5752633     -4.9977496      592.27671    
+         8   0             -6.502724      -6.502724      -4.5844158      592.27671    
+         9   0             -6.4153971     -6.4153971     -4.103842       592.27671    
+        10   0             -6.3153532     -6.3153532     -3.5633405      592.27671    
+Total wall time: 0:00:02
diff --git a/examples/mdi/log.17Jun22.aimdpy.driver.mpi.1 b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.1
new file mode 100644
index 0000000000..c0e8df8217
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.1
@@ -0,0 +1,77 @@
+LAMMPS (2 Jun 2022)
+LAMMPS (2 Jun 2022)
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.000 seconds
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+Setting up Verlet run ...
+  Unit style    : lj
+  Current step  : 0
+  Time step     : 0.005
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : lj
+  Current step  : 0
+  Time step     : 0.005
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1.44           0              0              2.15568        1.2132167    
+         1   0             -6.7699814      0             -6.7699814     -6.2120481    
+Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
+         1   1.4377309      0              0              2.1522832      1.211305     
+         2   0             -6.7596844      0             -6.7596844     -6.1418368    
+Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
+         2   1.430825       0              0              2.141945       1.2054866    
+         3   0             -6.7420029      0             -6.7420029     -6.0231905    
+Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
+         3   1.4189655      0              0              2.1241913      1.1954949    
+         4   0             -6.7161132      0             -6.7161132     -5.8534999    
+Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
+         4   1.4016029      0              0              2.0981995      1.1808667    
+         5   0             -6.6808361      0             -6.6808361     -5.6291449    
+Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
+         5   1.3779738      0              0              2.0628267      1.1609589    
+         6   0             -6.6344152      0             -6.6344152     -5.3453369    
+Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773
+         6   1.3471497      0              0              2.016683       1.1349892    
+         7   0             -6.5752633      0             -6.5752633     -4.9977496    
+Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617
+         7   1.3081237      0              0              1.9582612      1.1021094    
+         8   0             -6.502724       0             -6.502724      -4.5844158    
+Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654
+         8   1.2599751      0              0              1.8861828      1.0615437    
+         9   0             -6.4153971      0             -6.4153971     -4.103842     
+Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158
+         9   1.2021373      0              0              1.7995995      1.0128146    
+        10   0             -6.3153532      0             -6.3153532     -3.5633405    
+Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166
+        10   1.1347688      0              0              1.6987489      0.95605588   
+Total wall time: 0:00:00
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimdpy.driver.mpi.2 b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.2
new file mode 100644
index 0000000000..7c839dc2d4
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.driver.mpi.2
@@ -0,0 +1,77 @@
+LAMMPS (2 Jun 2022)
+LAMMPS (2 Jun 2022)
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 2 MPI processor grid
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.000 seconds
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+Setting up Verlet run ...
+  Unit style    : lj
+  Current step  : 0
+  Time step     : 0.005
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Setting up Verlet run ...
+  Unit style    : lj
+  Current step  : 0
+  Time step     : 0.005
+Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+Step 0: MM energy 2.15568, QM energy -6.77337, Total energy -4.61769
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1.44           0              0              2.15568        1.2132167    
+         1   0             -6.7699814      0             -6.7699814     -6.2120481    
+Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
+         1   1.4377309      0              0              2.1522832      1.211305     
+         2   0             -6.7596844      0             -6.7596844     -6.1418368    
+Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
+         2   1.430825       0              0              2.141945       1.2054866    
+         3   0             -6.7420029      0             -6.7420029     -6.0231905    
+Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
+         3   1.4189655      0              0              2.1241913      1.1954949    
+         4   0             -6.7161132      0             -6.7161132     -5.8534999    
+Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
+         4   1.4016029      0              0              2.0981995      1.1808667    
+         5   0             -6.6808361      0             -6.6808361     -5.6291449    
+Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
+         5   1.3779738      0              0              2.0628267      1.1609589    
+         6   0             -6.6344152      0             -6.6344152     -5.3453369    
+Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773
+         6   1.3471497      0              0              2.016683       1.1349892    
+         7   0             -6.5752633      0             -6.5752633     -4.9977496    
+Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617
+         7   1.3081237      0              0              1.9582612      1.1021094    
+         8   0             -6.502724       0             -6.502724      -4.5844158    
+Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654
+         8   1.2599751      0              0              1.8861828      1.0615437    
+         9   0             -6.4153971      0             -6.4153971     -4.103842     
+Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158
+         9   1.2021373      0              0              1.7995995      1.0128146    
+        10   0             -6.3153532      0             -6.3153532     -3.5633405    
+Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166
+        10   1.1347688      0              0              1.6987489      0.95605588   
+Total wall time: 0:00:00
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.1 b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.1
similarity index 54%
rename from examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.1
rename to examples/mdi/log.17Jun22.aimdpy.driver.tcp.1
index 2205a0f051..6ae0d7b714 100644
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.1
+++ b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.1
@@ -4,3 +4,8 @@ Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
 Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
 Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
 Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
+Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773
+Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617
+Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654
+Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158
+Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.2 b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.2
similarity index 54%
rename from examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.2
rename to examples/mdi/log.17Jun22.aimdpy.driver.tcp.2
index 2205a0f051..6ae0d7b714 100644
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.tcp.g++.2
+++ b/examples/mdi/log.17Jun22.aimdpy.driver.tcp.2
@@ -4,3 +4,8 @@ Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
 Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
 Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
 Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
+Step 6: MM energy 2.01668, QM energy -6.63442, Total energy -4.61773
+Step 7: MM energy 1.95826, QM energy -6.57526, Total energy -4.617
+Step 8: MM energy 1.88618, QM energy -6.50272, Total energy -4.61654
+Step 9: MM energy 1.7996, QM energy -6.4154, Total energy -4.6158
+Step 10: MM energy 1.69875, QM energy -6.31535, Total energy -4.6166
diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.mpi.1 b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.1
new file mode 100644
index 0000000000..2b9251e6fd
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.1
@@ -0,0 +1,49 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+mdi             engine
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1.44           0              0              2.15568        1.2132167    
+         1   1.4377309      0              0              2.1522832      1.211305     
+         2   1.430825       0              0              2.141945       1.2054866    
+         3   1.4189655      0              0              2.1241913      1.1954949    
+         4   1.4016029      0              0              2.0981995      1.1808667    
+         5   1.3779738      0              0              2.0628267      1.1609589    
+         6   1.3471497      0              0              2.016683       1.1349892    
+         7   1.3081237      0              0              1.9582612      1.1021094    
+         8   1.2599751      0              0              1.8861828      1.0615437    
+         9   1.2021373      0              0              1.7995995      1.0128146    
+        10   1.1347688      0              0              1.6987489      0.95605588   
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.mpi.2 b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.2
new file mode 100644
index 0000000000..cb46801dac
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.mm.mpi.2
@@ -0,0 +1,49 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 2 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.000 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+mdi             engine
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1.44           0              0              2.15568        1.2132167    
+         1   1.4377309      0              0              2.1522832      1.211305     
+         2   1.430825       0              0              2.141945       1.2054866    
+         3   1.4189655      0              0              2.1241913      1.1954949    
+         4   1.4016029      0              0              2.0981995      1.1808667    
+         5   1.3779738      0              0              2.0628267      1.1609589    
+         6   1.3471497      0              0              2.016683       1.1349892    
+         7   1.3081237      0              0              1.9582612      1.1021094    
+         8   1.2599751      0              0              1.8861828      1.0615437    
+         9   1.2021373      0              0              1.7995995      1.0128146    
+        10   1.1347688      0              0              1.6987489      0.95605588   
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.tcp.1 b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.1
new file mode 100644
index 0000000000..a23fcbac53
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.1
@@ -0,0 +1,49 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+mdi             engine
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1.44           0              0              2.15568        1.2132167    
+         1   1.4377309      0              0              2.1522832      1.211305     
+         2   1.430825       0              0              2.141945       1.2054866    
+         3   1.4189655      0              0              2.1241913      1.1954949    
+         4   1.4016029      0              0              2.0981995      1.1808667    
+         5   1.3779738      0              0              2.0628267      1.1609589    
+         6   1.3471497      0              0              2.016683       1.1349892    
+         7   1.3081237      0              0              1.9582612      1.1021094    
+         8   1.2599751      0              0              1.8861828      1.0615437    
+         9   1.2021373      0              0              1.7995995      1.0128146    
+        10   1.1347688      0              0              1.6987489      0.95605588   
+Total wall time: 0:00:02
diff --git a/examples/mdi/log.17Jun22.aimdpy.mm.tcp.2 b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.2
new file mode 100644
index 0000000000..fab47d094f
--- /dev/null
+++ b/examples/mdi/log.17Jun22.aimdpy.mm.tcp.2
@@ -0,0 +1,49 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 $x 0 $y 0 $z
+region		box block 0 5 0 $y 0 $z
+region		box block 0 5 0 5 0 $z
+region		box block 0 5 0 5 0 5
+create_box	1 box
+Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 2 MPI processor grid
+create_atoms	1 box
+Created 500 atoms
+  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+mdi             engine
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1.44           0              0              2.15568        1.2132167    
+         1   1.4377309      0              0              2.1522832      1.211305     
+         2   1.430825       0              0              2.141945       1.2054866    
+         3   1.4189655      0              0              2.1241913      1.1954949    
+         4   1.4016029      0              0              2.0981995      1.1808667    
+         5   1.3779738      0              0              2.0628267      1.1609589    
+         6   1.3471497      0              0              2.016683       1.1349892    
+         7   1.3081237      0              0              1.9582612      1.1021094    
+         8   1.2599751      0              0              1.8861828      1.0615437    
+         9   1.2021373      0              0              1.7995995      1.0128146    
+        10   1.1347688      0              0              1.6987489      0.95605588   
+Total wall time: 0:00:02
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1 b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.1
similarity index 53%
rename from examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1
rename to examples/mdi/log.17Jun22.aimdpy.qm.mpi.1
index e75a12c948..f365e18542 100644
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.1
+++ b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.1
@@ -1,4 +1,4 @@
-LAMMPS (17 Feb 2022)
+LAMMPS (2 Jun 2022)
 # 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py
 
 variable	x index 5
@@ -20,7 +20,7 @@ Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
 create_atoms	1 box
 Created 500 atoms
   using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
+  create_atoms CPU = 0.000 seconds
 mass		1 1.0
 
 pair_style	lj/cut 2.5
@@ -31,7 +31,7 @@ neigh_modify	delay 0 every 1 check yes
 
 mdi             engine
 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+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
@@ -45,11 +45,16 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -6.7699814      0             -6.7699814     -6.2120481    
+         2   0             -6.7596844      0             -6.7596844     -6.1418368    
+         3   0             -6.7420029      0             -6.7420029     -6.0231905    
+         4   0             -6.7161132      0             -6.7161132     -5.8534999    
+         5   0             -6.6808361      0             -6.6808361     -5.6291449    
+         6   0             -6.6344152      0             -6.6344152     -5.3453369    
+         7   0             -6.5752633      0             -6.5752633     -4.9977496    
+         8   0             -6.502724       0             -6.502724      -4.5844158    
+         9   0             -6.4153971      0             -6.4153971     -4.103842     
+        10   0             -6.3153532      0             -6.3153532     -3.5633405    
 Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3 b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.3
similarity index 54%
rename from examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3
rename to examples/mdi/log.17Jun22.aimdpy.qm.mpi.3
index 5d6702100c..87501440b7 100644
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.mpi.g++.3
+++ b/examples/mdi/log.17Jun22.aimdpy.qm.mpi.3
@@ -1,4 +1,4 @@
-LAMMPS (17 Feb 2022)
+LAMMPS (2 Jun 2022)
 # 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py
 
 variable	x index 5
@@ -31,7 +31,7 @@ neigh_modify	delay 0 every 1 check yes
 
 mdi             engine
 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+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
@@ -45,11 +45,16 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -6.7699814      0             -6.7699814     -6.2120481    
+         2   0             -6.7596844      0             -6.7596844     -6.1418368    
+         3   0             -6.7420029      0             -6.7420029     -6.0231905    
+         4   0             -6.7161132      0             -6.7161132     -5.8534999    
+         5   0             -6.6808361      0             -6.6808361     -5.6291449    
+         6   0             -6.6344152      0             -6.6344152     -5.3453369    
+         7   0             -6.5752633      0             -6.5752633     -4.9977496    
+         8   0             -6.502724       0             -6.502724      -4.5844158    
+         9   0             -6.4153971      0             -6.4153971     -4.103842     
+        10   0             -6.3153532      0             -6.3153532     -3.5633405    
 Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1 b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.1
similarity index 53%
rename from examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1
rename to examples/mdi/log.17Jun22.aimdpy.qm.tcp.1
index 8750392def..1dd64c4beb 100644
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.1
+++ b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.1
@@ -1,4 +1,4 @@
-LAMMPS (17 Feb 2022)
+LAMMPS (2 Jun 2022)
 # 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py
 
 variable	x index 5
@@ -31,7 +31,7 @@ neigh_modify	delay 0 every 1 check yes
 
 mdi             engine
 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+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
@@ -45,11 +45,16 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:01
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -6.7699814      0             -6.7699814     -6.2120481    
+         2   0             -6.7596844      0             -6.7596844     -6.1418368    
+         3   0             -6.7420029      0             -6.7420029     -6.0231905    
+         4   0             -6.7161132      0             -6.7161132     -5.8534999    
+         5   0             -6.6808361      0             -6.6808361     -5.6291449    
+         6   0             -6.6344152      0             -6.6344152     -5.3453369    
+         7   0             -6.5752633      0             -6.5752633     -4.9977496    
+         8   0             -6.502724       0             -6.502724      -4.5844158    
+         9   0             -6.4153971      0             -6.4153971     -4.103842     
+        10   0             -6.3153532      0             -6.3153532     -3.5633405    
+Total wall time: 0:00:02
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3 b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.3
similarity index 53%
rename from examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3
rename to examples/mdi/log.17Jun22.aimdpy.qm.tcp.3
index cd5d443e65..2006741b75 100644
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.qm.tcp.g++.3
+++ b/examples/mdi/log.17Jun22.aimdpy.qm.tcp.3
@@ -1,4 +1,4 @@
-LAMMPS (17 Feb 2022)
+LAMMPS (2 Jun 2022)
 # 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py
 
 variable	x index 5
@@ -31,7 +31,7 @@ neigh_modify	delay 0 every 1 check yes
 
 mdi             engine
 WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+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
@@ -45,11 +45,16 @@ Neighbor list info ...
       stencil: half/bin/3d
       bin: standard
 Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:01
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -6.7699814      0             -6.7699814     -6.2120481    
+         2   0             -6.7596844      0             -6.7596844     -6.1418368    
+         3   0             -6.7420029      0             -6.7420029     -6.0231905    
+         4   0             -6.7161132      0             -6.7161132     -5.8534999    
+         5   0             -6.6808361      0             -6.6808361     -5.6291449    
+         6   0             -6.6344152      0             -6.6344152     -5.3453369    
+         7   0             -6.5752633      0             -6.5752633     -4.9977496    
+         8   0             -6.502724       0             -6.502724      -4.5844158    
+         9   0             -6.4153971      0             -6.4153971     -4.103842     
+        10   0             -6.3153532      0             -6.3153532     -3.5633405    
+Total wall time: 0:00:02
diff --git a/examples/mdi/log.17Jun22.sequence.engine.mpi.1 b/examples/mdi/log.17Jun22.sequence.engine.mpi.1
new file mode 100644
index 0000000000..78a5fe3cb6
--- /dev/null
+++ b/examples/mdi/log.17Jun22.sequence.engine.mpi.1
@@ -0,0 +1,90 @@
+LAMMPS (2 Jun 2022)
+# MDI engine script to process a series of evaulate, run, minimize commands
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix             1 all nve
+
+thermo          10
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+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 = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 4 4 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.9713146      0             -2.4947521      3.1253597    
+        10   1.2380002     -4.3210346      0             -2.4930499      2.0015258    
+        20   1.173596      -4.2234559      0             -2.4905682      2.3587731    
+        30   1.2989994     -4.4124445      0             -2.4943907      1.903698     
+        40   1.4510255     -4.6467459      0             -2.504216       1.2196259    
+        50   1.4631454     -4.6641774      0             -2.5037518      1.2838406    
+        60   1.2694188     -4.3794267      0             -2.5050505      2.4497113    
+        70   1.3363814     -4.4759884      0             -2.5027378      2.2441463    
+        80   1.402534      -4.5752515      0             -2.5043224      1.9011715    
+        90   1.3870321     -4.5512479      0             -2.5032084      2.0040237    
+       100   1.3635651     -4.5209384      0             -2.5075493      1.9773816    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -4.1934138      0             -2.7168513      0.72358299   
+        10   1.0170498     -4.2225288      0             -2.7207912      0.7556766    
+        20   0.92567967    -4.0920979      0             -2.725274       1.2463143    
+        30   1.0851758     -4.3346599      0             -2.73233        0.53176652   
+        40   1.2163699     -4.5351986      0             -2.7391524     -0.077915153  
+        50   1.2305739     -4.5558134      0             -2.7387942     -0.10711153   
+        60   1.1172288     -4.3979372      0             -2.7482791      0.52752067   
+        70   1.2228415     -4.5540741      0             -2.7484722      0.11937533   
+        80   1.1776333     -4.4870195      0             -2.7481704      0.33904864   
+        90   1.219283      -4.5483185      0             -2.747971       0.17898549   
+       100   1.2138939     -4.5432229      0             -2.7508327      0.3076354    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.8524214      0             -2.3758589      4.6814052    
+        10   1.3356745     -4.3481612      0             -2.3759544      3.061856     
+        20   1.1791601     -4.117932       0             -2.3768284      3.8565       
+        30   1.3435556     -4.3613609      0             -2.3775171      3.0728735    
+        40   1.5628445     -4.6886004      0             -2.3809628      2.0989245    
+        50   1.4735556     -4.5569123      0             -2.3811152      2.6364099    
+        60   1.609387      -4.7581056      0             -2.3817452      1.8988642    
+        70   1.5014902     -4.5938759      0             -2.3768318      2.458161     
+        80   1.3763383     -4.4089865      0             -2.3767369      3.0379808    
+        90   1.498202      -4.5909613      0             -2.3787724      2.5543714    
+       100   1.43934       -4.5009545      0             -2.375679       3.0923444    
+
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.sequence.engine.mpi.4 b/examples/mdi/log.17Jun22.sequence.engine.mpi.4
new file mode 100644
index 0000000000..856166696c
--- /dev/null
+++ b/examples/mdi/log.17Jun22.sequence.engine.mpi.4
@@ -0,0 +1,90 @@
+LAMMPS (2 Jun 2022)
+# MDI engine script to process a series of evaulate, run, minimize commands
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix             1 all nve
+
+thermo          10
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+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 = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 4 4 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.9713146      0             -2.4947521      3.1253597    
+        10   1.2380002     -4.3210346      0             -2.4930499      2.0015258    
+        20   1.173596      -4.2234559      0             -2.4905682      2.3587731    
+        30   1.2989994     -4.4124445      0             -2.4943907      1.903698     
+        40   1.4510255     -4.6467459      0             -2.504216       1.2196259    
+        50   1.4631454     -4.6641774      0             -2.5037518      1.2838406    
+        60   1.2694188     -4.3794267      0             -2.5050505      2.4497113    
+        70   1.3363814     -4.4759884      0             -2.5027378      2.2441463    
+        80   1.402534      -4.5752515      0             -2.5043224      1.9011715    
+        90   1.3870321     -4.5512479      0             -2.5032084      2.0040237    
+       100   1.3635651     -4.5209384      0             -2.5075493      1.9773816    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -4.1934138      0             -2.7168513      0.72358299   
+        10   1.0170498     -4.2225288      0             -2.7207912      0.7556766    
+        20   0.92567967    -4.0920979      0             -2.725274       1.2463143    
+        30   1.0851758     -4.3346599      0             -2.73233        0.53176652   
+        40   1.2163699     -4.5351986      0             -2.7391524     -0.077915153  
+        50   1.2305739     -4.5558134      0             -2.7387942     -0.10711153   
+        60   1.1172288     -4.3979372      0             -2.7482791      0.52752067   
+        70   1.2228415     -4.5540741      0             -2.7484722      0.11937533   
+        80   1.1776333     -4.4870195      0             -2.7481704      0.33904864   
+        90   1.219283      -4.5483185      0             -2.747971       0.17898549   
+       100   1.2138939     -4.5432229      0             -2.7508327      0.3076354    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.8524214      0             -2.3758589      4.6814052    
+        10   1.3356745     -4.3481612      0             -2.3759544      3.061856     
+        20   1.1791601     -4.117932       0             -2.3768284      3.8565       
+        30   1.3435556     -4.3613609      0             -2.3775171      3.0728735    
+        40   1.5628445     -4.6886004      0             -2.3809628      2.0989245    
+        50   1.4735556     -4.5569123      0             -2.3811152      2.6364099    
+        60   1.609387      -4.7581056      0             -2.3817452      1.8988642    
+        70   1.5014902     -4.5938759      0             -2.3768318      2.458161     
+        80   1.3763383     -4.4089865      0             -2.3767369      3.0379808    
+        90   1.498202      -4.5909613      0             -2.3787724      2.5543714    
+       100   1.43934       -4.5009545      0             -2.375679       3.0923444    
+
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.sequence.engine.plugin.1 b/examples/mdi/log.17Jun22.sequence.engine.plugin.1
new file mode 100644
index 0000000000..78a5fe3cb6
--- /dev/null
+++ b/examples/mdi/log.17Jun22.sequence.engine.plugin.1
@@ -0,0 +1,90 @@
+LAMMPS (2 Jun 2022)
+# MDI engine script to process a series of evaulate, run, minimize commands
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix             1 all nve
+
+thermo          10
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+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 = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 4 4 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.9713146      0             -2.4947521      3.1253597    
+        10   1.2380002     -4.3210346      0             -2.4930499      2.0015258    
+        20   1.173596      -4.2234559      0             -2.4905682      2.3587731    
+        30   1.2989994     -4.4124445      0             -2.4943907      1.903698     
+        40   1.4510255     -4.6467459      0             -2.504216       1.2196259    
+        50   1.4631454     -4.6641774      0             -2.5037518      1.2838406    
+        60   1.2694188     -4.3794267      0             -2.5050505      2.4497113    
+        70   1.3363814     -4.4759884      0             -2.5027378      2.2441463    
+        80   1.402534      -4.5752515      0             -2.5043224      1.9011715    
+        90   1.3870321     -4.5512479      0             -2.5032084      2.0040237    
+       100   1.3635651     -4.5209384      0             -2.5075493      1.9773816    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -4.1934138      0             -2.7168513      0.72358299   
+        10   1.0170498     -4.2225288      0             -2.7207912      0.7556766    
+        20   0.92567967    -4.0920979      0             -2.725274       1.2463143    
+        30   1.0851758     -4.3346599      0             -2.73233        0.53176652   
+        40   1.2163699     -4.5351986      0             -2.7391524     -0.077915153  
+        50   1.2305739     -4.5558134      0             -2.7387942     -0.10711153   
+        60   1.1172288     -4.3979372      0             -2.7482791      0.52752067   
+        70   1.2228415     -4.5540741      0             -2.7484722      0.11937533   
+        80   1.1776333     -4.4870195      0             -2.7481704      0.33904864   
+        90   1.219283      -4.5483185      0             -2.747971       0.17898549   
+       100   1.2138939     -4.5432229      0             -2.7508327      0.3076354    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.8524214      0             -2.3758589      4.6814052    
+        10   1.3356745     -4.3481612      0             -2.3759544      3.061856     
+        20   1.1791601     -4.117932       0             -2.3768284      3.8565       
+        30   1.3435556     -4.3613609      0             -2.3775171      3.0728735    
+        40   1.5628445     -4.6886004      0             -2.3809628      2.0989245    
+        50   1.4735556     -4.5569123      0             -2.3811152      2.6364099    
+        60   1.609387      -4.7581056      0             -2.3817452      1.8988642    
+        70   1.5014902     -4.5938759      0             -2.3768318      2.458161     
+        80   1.3763383     -4.4089865      0             -2.3767369      3.0379808    
+        90   1.498202      -4.5909613      0             -2.3787724      2.5543714    
+       100   1.43934       -4.5009545      0             -2.375679       3.0923444    
+
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.sequence.engine.plugin.3 b/examples/mdi/log.17Jun22.sequence.engine.plugin.3
new file mode 100644
index 0000000000..4cb140028a
--- /dev/null
+++ b/examples/mdi/log.17Jun22.sequence.engine.plugin.3
@@ -0,0 +1,90 @@
+LAMMPS (2 Jun 2022)
+# MDI engine script to process a series of evaulate, run, minimize commands
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
+  1 by 1 by 3 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix             1 all nve
+
+thermo          10
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 3 MPI processor grid
+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 = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 4 4 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.9713146      0             -2.4947521      3.1253597    
+        10   1.2380002     -4.3210346      0             -2.4930499      2.0015258    
+        20   1.173596      -4.2234559      0             -2.4905682      2.3587731    
+        30   1.2989994     -4.4124445      0             -2.4943907      1.903698     
+        40   1.4510255     -4.6467459      0             -2.504216       1.2196259    
+        50   1.4631454     -4.6641774      0             -2.5037518      1.2838406    
+        60   1.2694188     -4.3794267      0             -2.5050505      2.4497113    
+        70   1.3363814     -4.4759884      0             -2.5027378      2.2441463    
+        80   1.402534      -4.5752515      0             -2.5043224      1.9011715    
+        90   1.3870321     -4.5512479      0             -2.5032084      2.0040237    
+       100   1.3635651     -4.5209384      0             -2.5075493      1.9773816    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 1 by 3 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -4.1934138      0             -2.7168513      0.72358299   
+        10   1.0170498     -4.2225288      0             -2.7207912      0.7556766    
+        20   0.92567967    -4.0920979      0             -2.725274       1.2463143    
+        30   1.0851758     -4.3346599      0             -2.73233        0.53176652   
+        40   1.2163699     -4.5351986      0             -2.7391524     -0.077915153  
+        50   1.2305739     -4.5558134      0             -2.7387942     -0.10711153   
+        60   1.1172288     -4.3979372      0             -2.7482791      0.52752067   
+        70   1.2228415     -4.5540741      0             -2.7484722      0.11937533   
+        80   1.1776333     -4.4870195      0             -2.7481704      0.33904864   
+        90   1.219283      -4.5483185      0             -2.747971       0.17898549   
+       100   1.2138939     -4.5432229      0             -2.7508327      0.3076354    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  3 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.8524214      0             -2.3758589      4.6814052    
+        10   1.3356745     -4.3481612      0             -2.3759544      3.061856     
+        20   1.1791601     -4.117932       0             -2.3768284      3.8565       
+        30   1.3435556     -4.3613609      0             -2.3775171      3.0728735    
+        40   1.5628445     -4.6886004      0             -2.3809628      2.0989245    
+        50   1.4735556     -4.5569123      0             -2.3811152      2.6364099    
+        60   1.609387      -4.7581056      0             -2.3817452      1.8988642    
+        70   1.5014902     -4.5938759      0             -2.3768318      2.458161     
+        80   1.3763383     -4.4089865      0             -2.3767369      3.0379808    
+        90   1.498202      -4.5909613      0             -2.3787724      2.5543714    
+       100   1.43934       -4.5009545      0             -2.375679       3.0923444    
+
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.sequence.engine.tcp.1 b/examples/mdi/log.17Jun22.sequence.engine.tcp.1
new file mode 100644
index 0000000000..78a5fe3cb6
--- /dev/null
+++ b/examples/mdi/log.17Jun22.sequence.engine.tcp.1
@@ -0,0 +1,90 @@
+LAMMPS (2 Jun 2022)
+# MDI engine script to process a series of evaulate, run, minimize commands
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix             1 all nve
+
+thermo          10
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+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 = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 4 4 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.9713146      0             -2.4947521      3.1253597    
+        10   1.2380002     -4.3210346      0             -2.4930499      2.0015258    
+        20   1.173596      -4.2234559      0             -2.4905682      2.3587731    
+        30   1.2989994     -4.4124445      0             -2.4943907      1.903698     
+        40   1.4510255     -4.6467459      0             -2.504216       1.2196259    
+        50   1.4631454     -4.6641774      0             -2.5037518      1.2838406    
+        60   1.2694188     -4.3794267      0             -2.5050505      2.4497113    
+        70   1.3363814     -4.4759884      0             -2.5027378      2.2441463    
+        80   1.402534      -4.5752515      0             -2.5043224      1.9011715    
+        90   1.3870321     -4.5512479      0             -2.5032084      2.0040237    
+       100   1.3635651     -4.5209384      0             -2.5075493      1.9773816    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -4.1934138      0             -2.7168513      0.72358299   
+        10   1.0170498     -4.2225288      0             -2.7207912      0.7556766    
+        20   0.92567967    -4.0920979      0             -2.725274       1.2463143    
+        30   1.0851758     -4.3346599      0             -2.73233        0.53176652   
+        40   1.2163699     -4.5351986      0             -2.7391524     -0.077915153  
+        50   1.2305739     -4.5558134      0             -2.7387942     -0.10711153   
+        60   1.1172288     -4.3979372      0             -2.7482791      0.52752067   
+        70   1.2228415     -4.5540741      0             -2.7484722      0.11937533   
+        80   1.1776333     -4.4870195      0             -2.7481704      0.33904864   
+        90   1.219283      -4.5483185      0             -2.747971       0.17898549   
+       100   1.2138939     -4.5432229      0             -2.7508327      0.3076354    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.8524214      0             -2.3758589      4.6814052    
+        10   1.3356745     -4.3481612      0             -2.3759544      3.061856     
+        20   1.1791601     -4.117932       0             -2.3768284      3.8565       
+        30   1.3435556     -4.3613609      0             -2.3775171      3.0728735    
+        40   1.5628445     -4.6886004      0             -2.3809628      2.0989245    
+        50   1.4735556     -4.5569123      0             -2.3811152      2.6364099    
+        60   1.609387      -4.7581056      0             -2.3817452      1.8988642    
+        70   1.5014902     -4.5938759      0             -2.3768318      2.458161     
+        80   1.3763383     -4.4089865      0             -2.3767369      3.0379808    
+        90   1.498202      -4.5909613      0             -2.3787724      2.5543714    
+       100   1.43934       -4.5009545      0             -2.375679       3.0923444    
+
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.sequence.engine.tcp.4 b/examples/mdi/log.17Jun22.sequence.engine.tcp.4
new file mode 100644
index 0000000000..856166696c
--- /dev/null
+++ b/examples/mdi/log.17Jun22.sequence.engine.tcp.4
@@ -0,0 +1,90 @@
+LAMMPS (2 Jun 2022)
+# MDI engine script to process a series of evaulate, run, minimize commands
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix             1 all nve
+
+thermo          10
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+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 = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 4 4 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.9713146      0             -2.4947521      3.1253597    
+        10   1.2380002     -4.3210346      0             -2.4930499      2.0015258    
+        20   1.173596      -4.2234559      0             -2.4905682      2.3587731    
+        30   1.2989994     -4.4124445      0             -2.4943907      1.903698     
+        40   1.4510255     -4.6467459      0             -2.504216       1.2196259    
+        50   1.4631454     -4.6641774      0             -2.5037518      1.2838406    
+        60   1.2694188     -4.3794267      0             -2.5050505      2.4497113    
+        70   1.3363814     -4.4759884      0             -2.5027378      2.2441463    
+        80   1.402534      -4.5752515      0             -2.5043224      1.9011715    
+        90   1.3870321     -4.5512479      0             -2.5032084      2.0040237    
+       100   1.3635651     -4.5209384      0             -2.5075493      1.9773816    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -4.1934138      0             -2.7168513      0.72358299   
+        10   1.0170498     -4.2225288      0             -2.7207912      0.7556766    
+        20   0.92567967    -4.0920979      0             -2.725274       1.2463143    
+        30   1.0851758     -4.3346599      0             -2.73233        0.53176652   
+        40   1.2163699     -4.5351986      0             -2.7391524     -0.077915153  
+        50   1.2305739     -4.5558134      0             -2.7387942     -0.10711153   
+        60   1.1172288     -4.3979372      0             -2.7482791      0.52752067   
+        70   1.2228415     -4.5540741      0             -2.7484722      0.11937533   
+        80   1.1776333     -4.4870195      0             -2.7481704      0.33904864   
+        90   1.219283      -4.5483185      0             -2.747971       0.17898549   
+       100   1.2138939     -4.5432229      0             -2.7508327      0.3076354    
+delete_atoms group all
+Deleted 64 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   1             -3.8524214      0             -2.3758589      4.6814052    
+        10   1.3356745     -4.3481612      0             -2.3759544      3.061856     
+        20   1.1791601     -4.117932       0             -2.3768284      3.8565       
+        30   1.3435556     -4.3613609      0             -2.3775171      3.0728735    
+        40   1.5628445     -4.6886004      0             -2.3809628      2.0989245    
+        50   1.4735556     -4.5569123      0             -2.3811152      2.6364099    
+        60   1.609387      -4.7581056      0             -2.3817452      1.8988642    
+        70   1.5014902     -4.5938759      0             -2.3768318      2.458161     
+        80   1.3763383     -4.4089865      0             -2.3767369      3.0379808    
+        90   1.498202      -4.5909613      0             -2.3787724      2.5543714    
+       100   1.43934       -4.5009545      0             -2.375679       3.0923444    
+
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.alone.1 b/examples/mdi/log.17Jun22.series.alone.1
new file mode 100644
index 0000000000..3e44a5c950
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.alone.1
@@ -0,0 +1,248 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.7
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  pair_style	lj/cut 2.5
+  pair_coeff	1 1 1.0 1.0 2.5
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  compute       1 all pressure NULL virial
+
+  thermo_style  custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
+Loop time of 2.729e-06 on 1 procs for 0 steps with 500 atoms
+
+109.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.729e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1956 ave        1956 max        1956 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          15687 ave       15687 max       15687 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 15687
+Ave neighs/atom = 31.374
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.alone                 id type x y z fx fy fz modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.8
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  pair_style	lj/cut 2.5
+  pair_coeff	1 1 1.0 1.0 2.5
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  compute       1 all pressure NULL virial
+
+  thermo_style  custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.135 | 3.135 | 3.135 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
+Loop time of 1.434e-06 on 1 procs for 0 steps with 500 atoms
+
+139.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.434e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1956 ave        1956 max        1956 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          18734 ave       18734 max       18734 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 18734
+Ave neighs/atom = 37.468
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.alone                 id type x y z fx fy fz modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.9
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  pair_style	lj/cut 2.5
+  pair_coeff	1 1 1.0 1.0 2.5
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  compute       1 all pressure NULL virial
+
+  thermo_style  custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.134 | 3.134 | 3.134 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
+Loop time of 1.483e-06 on 1 procs for 0 steps with 500 atoms
+
+134.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.483e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1956 ave        1956 max        1956 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          20023 ave       20023 max       20023 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 20023
+Ave neighs/atom = 40.046
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.alone                 id type x y z fx fy fz modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.driver.mpi.1 b/examples/mdi/log.17Jun22.series.driver.mpi.1
new file mode 100644
index 0000000000..4b109f8724
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.driver.mpi.1
@@ -0,0 +1,213 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+mdi             connect
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.7
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
+Loop time of 1.919e-06 on 1 procs for 0 steps with 500 atoms
+
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.919e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.8
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
+Loop time of 1.141e-06 on 1 procs for 0 steps with 500 atoms
+
+87.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.141e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.9
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.002 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
+Loop time of 1.019e-06 on 1 procs for 0 steps with 500 atoms
+
+98.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.019e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+mdi             exit
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.driver.mpi.3 b/examples/mdi/log.17Jun22.series.driver.mpi.3
new file mode 100644
index 0000000000..9c042f4194
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.driver.mpi.3
@@ -0,0 +1,213 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+mdi             connect
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.7
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
+Loop time of 4.00933e-06 on 3 procs for 0 steps with 500 atoms
+
+91.5% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 4.009e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         177 max         150 min
+Histogram: 1 0 0 0 0 0 0 0 1 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.8
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
+Loop time of 3.11833e-06 on 3 procs for 0 steps with 500 atoms
+
+117.6% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.118e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         178 max         150 min
+Histogram: 1 0 0 0 0 0 0 1 0 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.9
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
+  3 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
+Loop time of 2.85467e-06 on 3 procs for 0 steps with 500 atoms
+
+140.1% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.855e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         181 max         150 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+mdi             exit
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.driver.plugin.1 b/examples/mdi/log.17Jun22.series.driver.plugin.1
new file mode 100644
index 0000000000..13dd0f0f23
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.driver.plugin.1
@@ -0,0 +1,212 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.7
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  mdi           plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.series.engine                 extra "-log log.series.engine.plugin"                 command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
+Loop time of 2.359e-06 on 1 procs for 0 steps with 500 atoms
+
+127.2% 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
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.359e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver.plugin                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.8
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  mdi           plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.series.engine                 extra "-log log.series.engine.plugin"                 command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
+Loop time of 1.468e-06 on 1 procs for 0 steps with 500 atoms
+
+204.4% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.468e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver.plugin                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.9
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  mdi           plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.series.engine                 extra "-log log.series.engine.plugin"                 command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
+Loop time of 1.378e-06 on 1 procs for 0 steps with 500 atoms
+
+145.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.378e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver.plugin                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.driver.plugin.3 b/examples/mdi/log.17Jun22.series.driver.plugin.3
new file mode 100644
index 0000000000..e32b35738f
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.driver.plugin.3
@@ -0,0 +1,212 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.7
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  mdi           plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.series.engine                 extra "-log log.series.engine.plugin"                 command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
+Loop time of 3.50867e-06 on 3 procs for 0 steps with 500 atoms
+
+114.0% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.509e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         177 max         150 min
+Histogram: 1 0 0 0 0 0 0 0 1 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver.plugin                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.8
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  mdi           plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.series.engine                 extra "-log log.series.engine.plugin"                 command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
+Loop time of 3.225e-06 on 3 procs for 0 steps with 500 atoms
+
+82.7% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.225e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         178 max         150 min
+Histogram: 1 0 0 0 0 0 0 1 0 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver.plugin                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.9
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
+  3 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  mdi           plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.series.engine                 extra "-log log.series.engine.plugin"                 command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
+Loop time of 2.713e-06 on 3 procs for 0 steps with 500 atoms
+
+98.3% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.713e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         181 max         150 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver.plugin                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.driver.tcp.1 b/examples/mdi/log.17Jun22.series.driver.tcp.1
new file mode 100644
index 0000000000..852f08a622
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.driver.tcp.1
@@ -0,0 +1,213 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+mdi             connect
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.7
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.005 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
+Loop time of 3.017e-06 on 1 procs for 0 steps with 500 atoms
+
+99.4% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.017e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.8
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.005 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
+Loop time of 1.977e-06 on 1 procs for 0 steps with 500 atoms
+
+101.2% 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
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.977e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.9
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
+Loop time of 2.042e-06 on 1 procs for 0 steps with 500 atoms
+
+97.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.042e-06  |            |       |100.00
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+mdi             exit
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.driver.tcp.3 b/examples/mdi/log.17Jun22.series.driver.tcp.3
new file mode 100644
index 0000000000..5b2395c275
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.driver.tcp.3
@@ -0,0 +1,213 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+variable        rho index 0.7 0.8 0.9
+
+mdi             connect
+
+label LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.7
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.9390354 8.9390354 8.9390354)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.005 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -5.200819      -4.5647906     -4.5444385     -4.5699966     -4.5799366    
+Loop time of 9.08933e-06 on 3 procs for 0 steps with 500 atoms
+
+95.3% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 9.089e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         177 max         150 min
+Histogram: 1 0 0 0 0 0 0 0 1 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.8
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.5498797 8.5498797 8.5498797)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.005 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.0419499     -4.2737827     -4.2865535     -4.2176976     -4.3170971    
+Loop time of 3.63567e-06 on 3 procs for 0 steps with 500 atoms
+
+100.9% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.636e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         178 max         150 min
+Histogram: 1 0 0 0 0 0 0 1 0 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+  units		lj
+  atom_style	atomic
+
+  read_data     data.series.${rho}
+  read_data     data.series.0.9
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.2207069 8.2207069 8.2207069)
+  3 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+  displace_atoms all random 0.1 0.1 0.1 48294
+Displacing atoms ...
+
+  neighbor	0.3 bin
+  neigh_modify	delay 0 every 1 check yes
+
+  fix           1 all mdi/qm add no virial yes connect no
+  variable      evirial equal (f_1[1]+f_1[2]+f_1[3])/3
+
+  thermo_style  custom step temp f_1 v_evirial f_1[1] f_1[2] f_1[3]
+
+  run           0
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2127)
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
+   Step          Temp           f_1         v_evirial        f_1[1]         f_1[2]         f_1[3]    
+         0   0             -6.4477578     -1.5268553     -1.5717034     -1.568693      -1.4401696    
+Loop time of 3.806e-06 on 3 procs for 0 steps with 500 atoms
+
+105.1% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3.806e-06  |            |       |100.00
+
+Nlocal:        166.667 ave         181 max         150 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+Nghost:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 3 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump    all custom dump.series.driver                 id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
+
+  clear
+
+next rho
+
+jump SELF LOOP
+
+mdi             exit
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.engine.mpi.1 b/examples/mdi/log.17Jun22.series.engine.mpi.1
new file mode 100644
index 0000000000..f644edc8d1
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.engine.mpi.1
@@ -0,0 +1,58 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -5.200819       0             -5.200819      -4.5647906    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.0419499      0             -6.0419499     -4.2737827    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.4477578      0             -6.4477578     -1.5268553    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.engine.mpi.4 b/examples/mdi/log.17Jun22.series.engine.mpi.4
new file mode 100644
index 0000000000..3561f4d232
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.engine.mpi.4
@@ -0,0 +1,58 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -5.200819       0             -5.200819      -4.5647906    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.0419499      0             -6.0419499     -4.2737827    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.4477578      0             -6.4477578     -1.5268553    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.engine.plugin.1 b/examples/mdi/log.17Jun22.series.engine.plugin.1
new file mode 100644
index 0000000000..322b40ad0e
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.engine.plugin.1
@@ -0,0 +1,42 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.134 | 3.134 | 3.134 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.4477578      0             -6.4477578     -1.5268553    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.engine.plugin.3 b/examples/mdi/log.17Jun22.series.engine.plugin.3
new file mode 100644
index 0000000000..861a422e6b
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.engine.plugin.3
@@ -0,0 +1,42 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 3 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  3 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.104 | 3.105 | 3.107 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.4477578      0             -6.4477578     -1.5268553    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.engine.tcp.1 b/examples/mdi/log.17Jun22.series.engine.tcp.1
new file mode 100644
index 0000000000..f644edc8d1
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.engine.tcp.1
@@ -0,0 +1,58 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -5.200819       0             -5.200819      -4.5647906    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.0419499      0             -6.0419499     -4.2737827    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.137 | 3.137 | 3.137 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.4477578      0             -6.4477578     -1.5268553    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.series.engine.tcp.4 b/examples/mdi/log.17Jun22.series.engine.tcp.4
new file mode 100644
index 0000000000..3561f4d232
--- /dev/null
+++ b/examples/mdi/log.17Jun22.series.engine.tcp.4
@@ -0,0 +1,58 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -5.200819       0             -5.200819      -4.5647906    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.0419499      0             -6.0419499     -4.2737827    
+delete_atoms group all
+Deleted 500 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.4477578      0             -6.4477578     -1.5268553    
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.alone.1 b/examples/mdi/log.17Jun22.snapshot.alone.1
new file mode 100644
index 0000000000..44c39554f6
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.alone.1
@@ -0,0 +1,82 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.005 seconds
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+compute         1 all pressure NULL virial
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.alone                 id type x y z fx fy fz
+dump_modify     1 sort id
+
+run             300
+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 = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
+Loop time of 0.159268 on 1 procs for 300 steps with 500 atoms
+
+Performance: 813725.152 tau/day, 1883.623 timesteps/s
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.10659    | 0.10659    | 0.10659    |   0.0 | 66.93
+Neigh   | 0.038637   | 0.038637   | 0.038637   |   0.0 | 24.26
+Comm    | 0.0053144  | 0.0053144  | 0.0053144  |   0.0 |  3.34
+Output  | 0.0048583  | 0.0048583  | 0.0048583  |   0.0 |  3.05
+Modify  | 0.002043   | 0.002043   | 0.002043   |   0.0 |  1.28
+Other   |            | 0.001821   |            |       |  1.14
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1898 ave        1898 max        1898 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          18744 ave       18744 max       18744 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 18744
+Ave neighs/atom = 37.488
+Neighbor list builds = 31
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.driver.mpi.1 b/examples/mdi/log.17Jun22.snapshot.driver.mpi.1
new file mode 100644
index 0000000000..cf15f32e9b
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.driver.mpi.1
@@ -0,0 +1,105 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.003 seconds
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 100 virial yes
+
+compute         1 all pressure NULL virial
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.driver                 id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+run             300 pre no post no every 100                 "print 'QM eng = $(f_2/atoms)'"                 "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+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 = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+Loop time of 0.052449 on 1 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7579933325734575789
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41840219542566597921 -0.48020228608206266818 -0.33571704057969975477 -0.43928725961523629184
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+Loop time of 0.0497171 on 1 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7528640103266583949
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.40524505957306500292 -0.515245777483180456 -0.27940441114041408843 -0.42108499009560135251
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
+Loop time of 0.0506296 on 1 procs for 100 steps with 500 atoms
+
+Performance: 853255.432 tau/day, 1975.128 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.032111   | 0.032111   | 0.032111   |   0.0 | 63.42
+Neigh   | 0.012403   | 0.012403   | 0.012403   |   0.0 | 24.50
+Comm    | 0.0016352  | 0.0016352  | 0.0016352  |   0.0 |  3.23
+Output  | 0.001556   | 0.001556   | 0.001556   |   0.0 |  3.07
+Modify  | 0.0023767  | 0.0023767  | 0.0023767  |   0.0 |  4.69
+Other   |            | 0.0005478  |            |       |  1.08
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1898 ave        1898 max        1898 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          18744 ave       18744 max       18744 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 18744
+Ave neighs/atom = 37.488
+Neighbor list builds = 31
+Dangerous builds = 0
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7527974697327088904
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41843911315518900196 -0.24280603320322050043 -0.4218915869116203754 -0.59061971935072643536
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.driver.mpi.3 b/examples/mdi/log.17Jun22.snapshot.driver.mpi.3
new file mode 100644
index 0000000000..8382b128e1
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.driver.mpi.3
@@ -0,0 +1,105 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 100 virial yes
+
+compute         1 all pressure NULL virial
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.driver                 id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+run             300 pre no post no every 100                 "print 'QM eng = $(f_2/atoms)'"                 "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+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 = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.422 | 4.425 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+Loop time of 0.0242313 on 3 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7579933325734558025
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41840219542566797761 -0.4802022860820577832 -0.33571704057970208623 -0.43928725961524273114
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+Loop time of 0.0269411 on 3 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.752864010326673494
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.40524505957305401171 -0.51524577748319133619 -0.27940441114042008364 -0.4210849900955495051
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
+Loop time of 0.022648 on 3 procs for 100 steps with 500 atoms
+
+Performance: 1907449.463 tau/day, 4415.392 timesteps/s
+100.0% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0091419  | 0.010422   | 0.011089   |   0.9 | 46.02
+Neigh   | 0.0036491  | 0.0040749  | 0.0043554  |   0.5 | 17.99
+Comm    | 0.004713   | 0.0056035  | 0.0073471  |   1.6 | 24.74
+Output  | 0.00062782 | 0.00063348 | 0.00064461 |   0.0 |  2.80
+Modify  | 0.0013385  | 0.0013655  | 0.0013943  |   0.1 |  6.03
+Other   |            | 0.0005485  |            |       |  2.42
+
+Nlocal:        166.667 ave         175 max         157 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+Nghost:        1254.33 ave        1264 max        1246 min
+Histogram: 1 0 0 1 0 0 0 0 0 1
+Neighs:           6248 ave        6632 max        5774 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 18744
+Ave neighs/atom = 37.488
+Neighbor list builds = 31
+Dangerous builds = 0
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.752797469732716884
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41843911315521897798 -0.24280603320323970729 -0.42189158691169792448 -0.590619719350719663
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.driver.plugin.1 b/examples/mdi/log.17Jun22.snapshot.driver.plugin.1
new file mode 100644
index 0000000000..4d140820c8
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.driver.plugin.1
@@ -0,0 +1,118 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.005 seconds
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 100 virial yes
+
+compute         1 all pressure NULL virial
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.driver.plugin                 id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+mdi             plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.snapshot.engine                 extra "-log log.snapshot.engine.plugin"                 command """
+                run 300 pre no post no every 100
+                "print 'QM eng = $(f_2/atoms)'"
+                "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+                """
+
+                run 300 pre no post no every 100
+                "print 'QM eng = $(f_2/atoms)'"
+                "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+                
+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 = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+Loop time of 0.0623265 on 1 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7579933325734575789
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41840219542566597921 -0.48020228608206266818 -0.33571704057969975477 -0.43928725961523629184
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+Loop time of 0.0498825 on 1 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7528640103266583949
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.40524505957306500292 -0.515245777483180456 -0.27940441114041408843 -0.42108499009560135251
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
+Loop time of 0.050109 on 1 procs for 100 steps with 500 atoms
+
+Performance: 862120.560 tau/day, 1995.649 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.031747   | 0.031747   | 0.031747   |   0.0 | 63.36
+Neigh   | 0.012304   | 0.012304   | 0.012304   |   0.0 | 24.55
+Comm    | 0.0016113  | 0.0016113  | 0.0016113  |   0.0 |  3.22
+Output  | 0.0015529  | 0.0015529  | 0.0015529  |   0.0 |  3.10
+Modify  | 0.0023537  | 0.0023537  | 0.0023537  |   0.0 |  4.70
+Other   |            | 0.0005398  |            |       |  1.08
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1898 ave        1898 max        1898 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          18744 ave       18744 max       18744 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 18744
+Ave neighs/atom = 37.488
+Neighbor list builds = 31
+Dangerous builds = 0
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7527974697327088904
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41843911315518900196 -0.24280603320322050043 -0.4218915869116203754 -0.59061971935072643536
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.driver.plugin.3 b/examples/mdi/log.17Jun22.snapshot.driver.plugin.3
new file mode 100644
index 0000000000..bb39f53598
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.driver.plugin.3
@@ -0,0 +1,118 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+variable	x index 5
+variable	y index 5
+variable	z index 5
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 100 virial yes
+
+compute         1 all pressure NULL virial
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.driver.plugin                 id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+mdi             plugin lammps mdi "-role ENGINE -name LMP2 -method LINK"                 infile in.snapshot.engine                 extra "-log log.snapshot.engine.plugin"                 command """
+                run 300 pre no post no every 100
+                "print 'QM eng = $(f_2/atoms)'"
+                "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+                """
+
+                run 300 pre no post no every 100
+                "print 'QM eng = $(f_2/atoms)'"
+                "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+                
+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 = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.422 | 4.425 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+Loop time of 0.0245664 on 3 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7579933325734442562
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41840219542566498001 -0.48020228608205661747 -0.33571704057970125357 -0.43928725961523629184
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+Loop time of 0.0221302 on 3 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7528640103266690531
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.40524505957305301251 -0.51524577748319111414 -0.27940441114042025017 -0.42108499009554783976
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
+Loop time of 0.0224519 on 3 procs for 100 steps with 500 atoms
+
+Performance: 1924114.069 tau/day, 4453.968 timesteps/s
+100.0% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0096043  | 0.010493   | 0.011044   |   0.6 | 46.74
+Neigh   | 0.0037658  | 0.0041299  | 0.004422   |   0.4 | 18.39
+Comm    | 0.0048946  | 0.0055617  | 0.0068824  |   1.3 | 24.77
+Output  | 0.00063471 | 0.00063884 | 0.00064691 |   0.0 |  2.85
+Modify  | 0.0010632  | 0.0010754  | 0.0010895  |   0.0 |  4.79
+Other   |            | 0.0005531  |            |       |  2.46
+
+Nlocal:        166.667 ave         175 max         157 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+Nghost:        1254.33 ave        1264 max        1246 min
+Histogram: 1 0 0 1 0 0 0 0 0 1
+Neighs:           6248 ave        6632 max        5774 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 18744
+Ave neighs/atom = 37.488
+Neighbor list builds = 31
+Dangerous builds = 0
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7527974697327239895
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41843911315521697958 -0.24280603320323956851 -0.42189158691169470483 -0.59061971935071611028
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.driver.tcp.1 b/examples/mdi/log.17Jun22.snapshot.driver.tcp.1
new file mode 100644
index 0000000000..905e53e8e4
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.driver.tcp.1
@@ -0,0 +1,105 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.004 seconds
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 100 virial yes
+
+compute         1 all pressure NULL virial
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.driver                 id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+run             300 pre no post no every 100                 "print 'QM eng = $(f_2/atoms)'"                 "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+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 = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+Loop time of 0.276735 on 1 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7579933325734575789
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41840219542566597921 -0.48020228608206266818 -0.33571704057969975477 -0.43928725961523629184
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+Loop time of 0.276667 on 1 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7528640103266583949
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.40524505957306500292 -0.515245777483180456 -0.27940441114041408843 -0.42108499009560135251
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
+Loop time of 0.278602 on 1 procs for 100 steps with 500 atoms
+
+Performance: 155060.058 tau/day, 358.935 timesteps/s
+26.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.049067   | 0.049067   | 0.049067   |   0.0 | 17.61
+Neigh   | 0.01894    | 0.01894    | 0.01894    |   0.0 |  6.80
+Comm    | 0.0026936  | 0.0026936  | 0.0026936  |   0.0 |  0.97
+Output  | 0.002919   | 0.002919   | 0.002919   |   0.0 |  1.05
+Modify  | 0.20406    | 0.20406    | 0.20406    |   0.0 | 73.24
+Other   |            | 0.0009253  |            |       |  0.33
+
+Nlocal:            500 ave         500 max         500 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           1898 ave        1898 max        1898 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:          18744 ave       18744 max       18744 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 18744
+Ave neighs/atom = 37.488
+Neighbor list builds = 31
+Dangerous builds = 0
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7527974697327088904
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41843911315518900196 -0.24280603320322050043 -0.4218915869116203754 -0.59061971935072643536
+Total wall time: 0:00:01
diff --git a/examples/mdi/log.17Jun22.snapshot.driver.tcp.3 b/examples/mdi/log.17Jun22.snapshot.driver.tcp.3
new file mode 100644
index 0000000000..554c942b73
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.driver.tcp.3
@@ -0,0 +1,105 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI driver script
+
+units		lj
+atom_style	atomic
+
+read_data       data.snapshot
+Reading data file ...
+  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
+  1 by 1 by 3 MPI processor grid
+  reading atoms ...
+  500 atoms
+  reading velocities ...
+  500 velocities
+  read_data CPU = 0.005 seconds
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+fix             2 all mdi/qm add no every 100 virial yes
+
+compute         1 all pressure NULL virial
+variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3
+
+thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]
+
+thermo          100
+
+dump            1 all custom 100 dump.snapshot.driver                 id type x y z f_2[1] f_2[2] f_2[3]
+dump_modify     1 sort id
+
+run             300 pre no post no every 100                 "print 'QM eng = $(f_2/atoms)'"                 "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
+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 = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.422 | 4.425 Mbytes
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+Loop time of 0.271725 on 3 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.7579933325734558025
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41840219542566797761 -0.4802022860820577832 -0.33571704057970208623 -0.43928725961524273114
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+Loop time of 0.275711 on 3 procs for 100 steps with 500 atoms
+
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.752864010326673494
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.40524505957305401171 -0.51524577748319133619 -0.27940441114042008364 -0.4210849900955495051
+   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
+       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
+       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
+Loop time of 0.27674 on 3 procs for 100 steps with 500 atoms
+
+Performance: 156103.145 tau/day, 361.350 timesteps/s
+71.1% CPU use with 3 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0086137  | 0.01236    | 0.019756   |   4.7 |  4.47
+Neigh   | 0.003253   | 0.0047355  | 0.0075676  |   2.9 |  1.71
+Comm    | 0.0065383  | 0.016521   | 0.021738   |   5.5 |  5.97
+Output  | 0.0011823  | 0.0011972  | 0.0012111  |   0.0 |  0.43
+Modify  | 0.24066    | 0.24076    | 0.24093    |   0.0 | 87.00
+Other   |            | 0.001171   |            |       |  0.42
+
+Nlocal:        166.667 ave         175 max         157 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+Nghost:        1254.33 ave        1264 max        1246 min
+Histogram: 1 0 0 1 0 0 0 0 0 1
+Neighs:           6248 ave        6632 max        5774 min
+Histogram: 1 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 18744
+Ave neighs/atom = 37.488
+Neighbor list builds = 31
+Dangerous builds = 0
+print 'QM eng = $(f_2/atoms)'
+QM eng = -5.752797469732716884
+print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
+QM virial = -0.41843911315521897798 -0.24280603320323970729 -0.42189158691169792448 -0.590619719350719663
+Total wall time: 0:00:01
diff --git a/examples/mdi/log.17Jun22.snapshot.engine.mpi.1 b/examples/mdi/log.17Jun22.snapshot.engine.mpi.1
new file mode 100644
index 0000000000..1480d238f0
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.engine.mpi.1
@@ -0,0 +1,45 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -5.7579933      0             -5.7579933     -0.4184022    
+         2   0             -5.752864       0             -5.752864      -0.40524506   
+         3   0             -5.7527975      0             -5.7527975     -0.41843911   
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.engine.mpi.3 b/examples/mdi/log.17Jun22.snapshot.engine.mpi.3
new file mode 100644
index 0000000000..0be8b75f70
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.engine.mpi.3
@@ -0,0 +1,45 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -5.7579933      0             -5.7579933     -0.4184022    
+         2   0             -5.752864       0             -5.752864      -0.40524506   
+         3   0             -5.7527975      0             -5.7527975     -0.41843911   
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.engine.plugin.1 b/examples/mdi/log.17Jun22.snapshot.engine.plugin.1
new file mode 100644
index 0000000000..1480d238f0
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.engine.plugin.1
@@ -0,0 +1,45 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -5.7579933      0             -5.7579933     -0.4184022    
+         2   0             -5.752864       0             -5.752864      -0.40524506   
+         3   0             -5.7527975      0             -5.7527975     -0.41843911   
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.engine.plugin.3 b/examples/mdi/log.17Jun22.snapshot.engine.plugin.3
new file mode 100644
index 0000000000..d1344cccbd
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.engine.plugin.3
@@ -0,0 +1,45 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 3 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 3 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -5.7579933      0             -5.7579933     -0.4184022    
+         2   0             -5.752864       0             -5.752864      -0.40524506   
+         3   0             -5.7527975      0             -5.7527975     -0.41843911   
+Total wall time: 0:00:00
diff --git a/examples/mdi/log.17Jun22.snapshot.engine.tcp.1 b/examples/mdi/log.17Jun22.snapshot.engine.tcp.1
new file mode 100644
index 0000000000..4deaa0d0f1
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.engine.tcp.1
@@ -0,0 +1,45 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 1 by 1 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 1 by 1 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -5.7579933      0             -5.7579933     -0.4184022    
+         2   0             -5.752864       0             -5.752864      -0.40524506   
+         3   0             -5.7527975      0             -5.7527975     -0.41843911   
+Total wall time: 0:00:01
diff --git a/examples/mdi/log.17Jun22.snapshot.engine.tcp.4 b/examples/mdi/log.17Jun22.snapshot.engine.tcp.4
new file mode 100644
index 0000000000..2af1319e58
--- /dev/null
+++ b/examples/mdi/log.17Jun22.snapshot.engine.tcp.4
@@ -0,0 +1,45 @@
+LAMMPS (2 Jun 2022)
+# 3d Lennard-Jones melt - MDI engine script
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region		box block 0 1 0 1 0 1
+create_box	1 box
+Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
+  1 by 2 by 2 MPI processor grid
+mass		1 1.0
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+mdi             engine
+delete_atoms group all
+Deleted 0 atoms, new total = 0
+  1 by 2 by 2 MPI processor grid
+WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
+Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 6 6 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes
+   Step          Temp          E_pair         E_mol          TotEng         Press     
+         0   0             -6.7733681      0             -6.7733681     -6.2353173    
+         1   0             -5.7579933      0             -5.7579933     -0.4184022    
+         2   0             -5.752864       0             -5.752864      -0.40524506   
+         3   0             -5.7527975      0             -5.7527975     -0.41843911   
+Total wall time: 0:00:01
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1
deleted file mode 100644
index d817aed5a3..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.1
+++ /dev/null
@@ -1,79 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI driver script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-# NVE
-fix		1 all nve
-# NPT
-#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
-
-fix             2 all mdi/aimd
-fix_modify      2 energy yes virial yes
-
-thermo_style    custom step temp pe etotal press vol
-thermo          1
-
-run             5
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0         1.44   -6.7733681   -4.6176881   -5.0221006    592.27671 
-       1    1.4377309   -6.7699814   -4.6176981   -5.0007431    592.27671 
-       2     1.430825   -6.7596844   -4.6177394   -4.9363501    592.27671 
-       3    1.4189655   -6.7420029   -4.6178116   -4.8276957    592.27671 
-       4    1.4016029   -6.7161132   -4.6179137   -4.6726332    592.27671 
-       5    1.3779738   -6.6808361   -4.6180094    -4.468186    592.27671 
-Loop time of 0.0029525 on 1 procs for 5 steps with 500 atoms
-
-Performance: 731582.413 tau/day, 1693.478 timesteps/s
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.2632e-05 | 1.2632e-05 | 1.2632e-05 |   0.0 |  0.43
-Output  | 0.00010561 | 0.00010561 | 0.00010561 |   0.0 |  3.58
-Modify  | 0.0028043  | 0.0028043  | 0.0028043  |   0.0 | 94.98
-Other   |            | 3e-05      |            |       |  1.02
-
-Nlocal:            500 ave         500 max         500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:            166 ave         166 max         166 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = -1
-Ave neighs/atom = -0.002
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3
deleted file mode 100644
index eaf806cfc9..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.driver.mpi.g++.3
+++ /dev/null
@@ -1,79 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI driver script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 3 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-# NVE
-fix		1 all nve
-# NPT
-#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
-
-fix             2 all mdi/aimd
-fix_modify      2 energy yes virial yes
-
-thermo_style    custom step temp pe etotal press vol
-thermo          1
-
-run             5
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0         1.44   -6.7733681   -4.6176881   -5.0221006    592.27671 
-       1    1.4377309   -6.7699814   -4.6176981   -5.0007431    592.27671 
-       2     1.430825   -6.7596844   -4.6177394   -4.9363501    592.27671 
-       3    1.4189655   -6.7420029   -4.6178116   -4.8276957    592.27671 
-       4    1.4016029   -6.7161132   -4.6179137   -4.6726332    592.27671 
-       5    1.3779738   -6.6808361   -4.6180094    -4.468186    592.27671 
-Loop time of 0.00315597 on 3 procs for 5 steps with 500 atoms
-
-Performance: 684416.574 tau/day, 1584.298 timesteps/s
-99.5% CPU use with 3 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.769e-05  | 3.7059e-05 | 4.7808e-05 |   0.0 |  1.17
-Output  | 0.00011556 | 0.00015516 | 0.00021954 |   0.0 |  4.92
-Modify  | 0.002819   | 0.0028366  | 0.0028599  |   0.0 | 89.88
-Other   |            | 0.0001272  |            |       |  4.03
-
-Nlocal:        166.667 ave         200 max         150 min
-Histogram: 2 0 0 0 0 0 0 0 0 1
-Nghost:        55.3333 ave          92 max          32 min
-Histogram: 1 1 0 0 0 0 0 0 0 1
-Neighs:              0 ave           0 max           0 min
-Histogram: 3 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = -3
-Ave neighs/atom = -0.006
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.1
deleted file mode 100644
index dea662c157..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.1
+++ /dev/null
@@ -1,80 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI driver script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-# NVE
-fix		1 all nve
-# NPT
-#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
-
-fix             2 all mdi/aimd plugin
-fix_modify      2 energy yes virial yes
-
-thermo_style    custom step temp pe etotal press vol
-thermo          1
-
-mdi             plugin lammps mdi "-role ENGINE -name lammps -method LINK"                 infile in.aimd.engine extra "-log log.aimd.engine.plugin"                 command "run 5"
-run 5
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0         1.44   -6.7733681   -4.6176881   -5.0221006    592.27671 
-       1    1.4377309   -6.7699814   -4.6176981   -5.0007431    592.27671 
-       2     1.430825   -6.7596844   -4.6177394   -4.9363501    592.27671 
-       3    1.4189655   -6.7420029   -4.6178116   -4.8276957    592.27671 
-       4    1.4016029   -6.7161132   -4.6179137   -4.6726332    592.27671 
-       5    1.3779738   -6.6808361   -4.6180094    -4.468186    592.27671 
-Loop time of 0.00396559 on 1 procs for 5 steps with 500 atoms
-
-Performance: 544685.246 tau/day, 1260.845 timesteps/s
-98.3% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.5936e-05 | 1.5936e-05 | 1.5936e-05 |   0.0 |  0.40
-Output  | 0.00011527 | 0.00011527 | 0.00011527 |   0.0 |  2.91
-Modify  | 0.0038025  | 0.0038025  | 0.0038025  |   0.0 | 95.89
-Other   |            | 3.184e-05  |            |       |  0.80
-
-Nlocal:            500 ave         500 max         500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:            166 ave         166 max         166 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = -1
-Ave neighs/atom = -0.002
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.3
deleted file mode 100644
index ff9e2dd8f5..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.driver.plugin.g++.3
+++ /dev/null
@@ -1,80 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI driver script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 3 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-# NVE
-fix		1 all nve
-# NPT
-#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
-
-fix             2 all mdi/aimd plugin
-fix_modify      2 energy yes virial yes
-
-thermo_style    custom step temp pe etotal press vol
-thermo          1
-
-mdi             plugin lammps mdi "-role ENGINE -name lammps -method LINK"                 infile in.aimd.engine extra "-log log.aimd.engine.plugin"                 command "run 5"
-run 5
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0         1.44   -6.7733681   -4.6176881   -5.0221006    592.27671 
-       1    1.4377309   -6.7699814   -4.6176981   -5.0007431    592.27671 
-       2     1.430825   -6.7596844   -4.6177394   -4.9363501    592.27671 
-       3    1.4189655   -6.7420029   -4.6178116   -4.8276957    592.27671 
-       4    1.4016029   -6.7161132   -4.6179137   -4.6726332    592.27671 
-       5    1.3779738   -6.6808361   -4.6180094    -4.468186    592.27671 
-Loop time of 0.00287217 on 3 procs for 5 steps with 500 atoms
-
-Performance: 752045.581 tau/day, 1740.846 timesteps/s
-99.1% CPU use with 3 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 1.6368e-05 | 3.9139e-05 | 5.1029e-05 |   0.0 |  1.36
-Output  | 9.6932e-05 | 0.00012081 | 0.00016442 |   0.0 |  4.21
-Modify  | 0.0026109  | 0.0026258  | 0.0026494  |   0.0 | 91.42
-Other   |            | 8.637e-05  |            |       |  3.01
-
-Nlocal:        166.667 ave         200 max         150 min
-Histogram: 2 0 0 0 0 0 0 0 0 1
-Nghost:        55.3333 ave          92 max          32 min
-Histogram: 1 1 0 0 0 0 0 0 0 1
-Neighs:              0 ave           0 max           0 min
-Histogram: 3 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = -3
-Ave neighs/atom = -0.006
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1
deleted file mode 100644
index 1ff358e269..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.1
+++ /dev/null
@@ -1,79 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI driver script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-# NVE
-fix		1 all nve
-# NPT
-#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
-
-fix             2 all mdi/aimd
-fix_modify      2 energy yes virial yes
-
-thermo_style    custom step temp pe etotal press vol
-thermo          1
-
-run             5
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0         1.44   -6.7733681   -4.6176881   -5.0221006    592.27671 
-       1    1.4377309   -6.7699814   -4.6176981   -5.0007431    592.27671 
-       2     1.430825   -6.7596844   -4.6177394   -4.9363501    592.27671 
-       3    1.4189655   -6.7420029   -4.6178116   -4.8276957    592.27671 
-       4    1.4016029   -6.7161132   -4.6179137   -4.6726332    592.27671 
-       5    1.3779738   -6.6808361   -4.6180094    -4.468186    592.27671 
-Loop time of 1.20486 on 1 procs for 5 steps with 500 atoms
-
-Performance: 1792.736 tau/day, 4.150 timesteps/s
-0.1% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 2.4487e-05 | 2.4487e-05 | 2.4487e-05 |   0.0 |  0.00
-Output  | 0.00026499 | 0.00026499 | 0.00026499 |   0.0 |  0.02
-Modify  | 1.2045     | 1.2045     | 1.2045     |   0.0 | 99.97
-Other   |            | 6.184e-05  |            |       |  0.01
-
-Nlocal:            500 ave         500 max         500 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:            166 ave         166 max         166 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:              0 ave           0 max           0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = -1
-Ave neighs/atom = -0.002
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:08
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3
deleted file mode 100644
index 6abf6b3928..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.driver.tcp.g++.3
+++ /dev/null
@@ -1,79 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI driver script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 3 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-# NVE
-fix		1 all nve
-# NPT
-#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0
-
-fix             2 all mdi/aimd
-fix_modify      2 energy yes virial yes
-
-thermo_style    custom step temp pe etotal press vol
-thermo          1
-
-run             5
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp PotEng TotEng Press Volume 
-       0         1.44   -6.7733681   -4.6176881   -5.0221006    592.27671 
-       1    1.4377309   -6.7699814   -4.6176981   -5.0007431    592.27671 
-       2     1.430825   -6.7596844   -4.6177394   -4.9363501    592.27671 
-       3    1.4189655   -6.7420029   -4.6178116   -4.8276957    592.27671 
-       4    1.4016029   -6.7161132   -4.6179137   -4.6726332    592.27671 
-       5    1.3779738   -6.6808361   -4.6180094    -4.468186    592.27671 
-Loop time of 1.19983 on 3 procs for 5 steps with 500 atoms
-
-Performance: 1800.259 tau/day, 4.167 timesteps/s
-66.7% CPU use with 3 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 4.604e-06  | 4.8462e-05 | 7.527e-05  |   0.0 |  0.00
-Output  | 0.00015266 | 0.00020593 | 0.00031177 |   0.0 |  0.02
-Modify  | 1.1993     | 1.1994     | 1.1994     |   0.0 | 99.96
-Other   |            | 0.0002123  |            |       |  0.02
-
-Nlocal:        166.667 ave         200 max         150 min
-Histogram: 2 0 0 0 0 0 0 0 0 1
-Nghost:        55.3333 ave          92 max          32 min
-Histogram: 1 1 0 0 0 0 0 0 0 1
-Neighs:              0 ave           0 max           0 min
-Histogram: 3 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = -3
-Ave neighs/atom = -0.006
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:08
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1
deleted file mode 100644
index 615dae0578..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.1
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI engine script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4 b/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4
deleted file mode 100644
index 88d5c66892..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.engine.mpi.g++.4
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI engine script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.1
deleted file mode 100644
index 615dae0578..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.1
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI engine script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.3
deleted file mode 100644
index fb8034972f..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.engine.plugin.g++.3
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI engine script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 3 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.124 | 3.13 | 3.133 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1
deleted file mode 100644
index 72becb2bba..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.1
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI engine script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:01
diff --git a/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4 b/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4
deleted file mode 100644
index 3154bd0b27..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimd.engine.tcp.g++.4
+++ /dev/null
@@ -1,55 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - MDI engine script
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-mdi             engine
-WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 6 6 6
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -6.7733681            0   -6.7733681   -6.2353173 
-       1            0   -6.7699814            0   -6.7699814   -6.2120481 
-       2            0   -6.7596844            0   -6.7596844   -6.1418368 
-       3            0   -6.7420029            0   -6.7420029   -6.0231905 
-       4            0   -6.7161132            0   -6.7161132   -5.8534999 
-       5            0   -6.6808361            0   -6.6808361   -5.6291449 
-Total wall time: 0:00:01
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.1
deleted file mode 100644
index 741e8a1dfe..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.1
+++ /dev/null
@@ -1,5 +0,0 @@
-Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
-Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
-Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
-Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
-Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.2 b/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.2
deleted file mode 100644
index 741e8a1dfe..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.driver.mpi.g++.2
+++ /dev/null
@@ -1,5 +0,0 @@
-Step 1: MM energy 2.15228, QM energy -6.76998, Total energy -4.6177
-Step 2: MM energy 2.14195, QM energy -6.75968, Total energy -4.61774
-Step 3: MM energy 2.12419, QM energy -6.742, Total energy -4.61781
-Step 4: MM energy 2.0982, QM energy -6.71611, Total energy -4.61791
-Step 5: MM energy 2.06283, QM energy -6.68084, Total energy -4.61801
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1
deleted file mode 100644
index 55825ab30a..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.1
+++ /dev/null
@@ -1,44 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-
-mdi             engine
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1.44            0            0      2.15568    1.2132167 
-       1    1.4377309            0            0    2.1522832     1.211305 
-       2     1.430825            0            0     2.141945    1.2054866 
-       3    1.4189655            0            0    2.1241913    1.1954949 
-       4    1.4016029            0            0    2.0981995    1.1808667 
-       5    1.3779738            0            0    2.0628267    1.1609589 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2
deleted file mode 100644
index 4c636b8486..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.mpi.g++.2
+++ /dev/null
@@ -1,44 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 2 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-
-mdi             engine
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1.44            0            0      2.15568    1.2132167 
-       1    1.4377309            0            0    2.1522832     1.211305 
-       2     1.430825            0            0     2.141945    1.2054866 
-       3    1.4189655            0            0    2.1241913    1.1954949 
-       4    1.4016029            0            0    2.0981995    1.1808667 
-       5    1.3779738            0            0    2.0628267    1.1609589 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1
deleted file mode 100644
index 7eb94ac4c6..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.1
+++ /dev/null
@@ -1,44 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-
-mdi             engine
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1.44            0            0      2.15568    1.2132167 
-       1    1.4377309            0            0    2.1522832     1.211305 
-       2     1.430825            0            0     2.141945    1.2054866 
-       3    1.4189655            0            0    2.1241913    1.1954949 
-       4    1.4016029            0            0    2.0981995    1.1808667 
-       5    1.3779738            0            0    2.0628267    1.1609589 
-Total wall time: 0:00:11
diff --git a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2 b/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2
deleted file mode 100644
index 6d253ee790..0000000000
--- a/examples/mdi/log.7Apr22.mdi.aimdpy.mm.tcp.g++.2
+++ /dev/null
@@ -1,44 +0,0 @@
-LAMMPS (17 Feb 2022)
-# 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py
-
-variable	x index 5
-variable	y index 5
-variable	z index 5
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 $x 0 $y 0 $z
-region		box block 0 5 0 $y 0 $z
-region		box block 0 5 0 5 0 $z
-region		box block 0 5 0 5 0 5
-create_box	1 box
-Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  1 by 1 by 2 MPI processor grid
-create_atoms	1 box
-Created 500 atoms
-  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
-  create_atoms CPU = 0.001 seconds
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-
-mdi             engine
-WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
-WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
-Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0         1.44            0            0      2.15568    1.2132167 
-       1    1.4377309            0            0    2.1522832     1.211305 
-       2     1.430825            0            0     2.141945    1.2054866 
-       3    1.4189655            0            0    2.1241913    1.1954949 
-       4    1.4016029            0            0    2.0981995    1.1808667 
-       5    1.3779738            0            0    2.0628267    1.1609589 
-Total wall time: 0:00:11
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.1
deleted file mode 100644
index 86d23d382b..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.1
+++ /dev/null
@@ -1,3 +0,0 @@
-Calc 1: eng -4.5209 pressure 0.98188 aveForce 4.4409e-16 -1.1102e-16 6.6613e-16
-Calc 2: eng -4.5432 pressure -0.53137 aveForce 7.0083e-16 1.1796e-16 5.4384e-16
-Calc 3: eng  -4.501 pressure  2.0049 aveForce       0 2.0817e-16 -4.3021e-16
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.2 b/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.2
deleted file mode 100644
index 17e040d0d7..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.driver.mpi.g++.2
+++ /dev/null
@@ -1,3 +0,0 @@
-Calc 1: eng -4.5209 pressure 0.98188 aveForce -2.2204e-16       0 2.2204e-16
-Calc 2: eng -4.5432 pressure -0.53137 aveForce -2.498e-16 -1.8735e-16 -3.4001e-16
-Calc 3: eng  -4.501 pressure  2.0049 aveForce -7.9103e-16 3.4694e-16 4.0246e-16
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.1
deleted file mode 100644
index 86d23d382b..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.1
+++ /dev/null
@@ -1,3 +0,0 @@
-Calc 1: eng -4.5209 pressure 0.98188 aveForce 4.4409e-16 -1.1102e-16 6.6613e-16
-Calc 2: eng -4.5432 pressure -0.53137 aveForce 7.0083e-16 1.1796e-16 5.4384e-16
-Calc 3: eng  -4.501 pressure  2.0049 aveForce       0 2.0817e-16 -4.3021e-16
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.3
deleted file mode 100644
index e634b156b8..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.driver.plugin.g++.3
+++ /dev/null
@@ -1,3 +0,0 @@
-Calc 1: eng -4.5209 pressure 0.98188 aveForce -1.1102e-16 8.3267e-16 1.9429e-16
-Calc 2: eng -4.5432 pressure -0.53137 aveForce 9.0206e-17 4.996e-16 1.5959e-16
-Calc 3: eng  -4.501 pressure  2.0049 aveForce -1.4849e-15 -8.1879e-16 -1.7347e-16
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.1
deleted file mode 100644
index 86d23d382b..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.1
+++ /dev/null
@@ -1,3 +0,0 @@
-Calc 1: eng -4.5209 pressure 0.98188 aveForce 4.4409e-16 -1.1102e-16 6.6613e-16
-Calc 2: eng -4.5432 pressure -0.53137 aveForce 7.0083e-16 1.1796e-16 5.4384e-16
-Calc 3: eng  -4.501 pressure  2.0049 aveForce       0 2.0817e-16 -4.3021e-16
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.2 b/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.2
deleted file mode 100644
index 17e040d0d7..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.driver.tcp.g++.2
+++ /dev/null
@@ -1,3 +0,0 @@
-Calc 1: eng -4.5209 pressure 0.98188 aveForce -2.2204e-16       0 2.2204e-16
-Calc 2: eng -4.5432 pressure -0.53137 aveForce -2.498e-16 -1.8735e-16 -3.4001e-16
-Calc 3: eng  -4.501 pressure  2.0049 aveForce -7.9103e-16 3.4694e-16 4.0246e-16
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.1
deleted file mode 100644
index 929cdce5cf..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.1
+++ /dev/null
@@ -1,89 +0,0 @@
-LAMMPS (17 Feb 2022)
-# MDI engine script to process a series of evaulate, run, minimize commands
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 1 0 1 0 1
-create_box	1 box
-Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
-  1 by 1 by 1 MPI processor grid
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix             1 all nve
-
-thermo          10
-
-mdi             engine
-delete_atoms group all
-Deleted 0 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  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 = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 4 4 4
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.9713146            0   -2.4947521    3.1253597 
-      10    1.2380002   -4.3210346            0   -2.4930499    2.0015258 
-      20     1.173596   -4.2234559            0   -2.4905682    2.3587731 
-      30    1.2989994   -4.4124445            0   -2.4943907     1.903698 
-      40    1.4510255   -4.6467459            0    -2.504216    1.2196259 
-      50    1.4631454   -4.6641774            0   -2.5037518    1.2838406 
-      60    1.2694188   -4.3794267            0   -2.5050505    2.4497113 
-      70    1.3363814   -4.4759884            0   -2.5027378    2.2441463 
-      80     1.402534   -4.5752515            0   -2.5043224    1.9011715 
-      90    1.3870321   -4.5512479            0   -2.5032084    2.0040237 
-     100    1.3635651   -4.5209384            0   -2.5075493    1.9773816 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -4.1934138            0   -2.7168513   0.72358299 
-      10    1.0170498   -4.2225288            0   -2.7207912    0.7556766 
-      20   0.92567967   -4.0920979            0    -2.725274    1.2463143 
-      30    1.0851758   -4.3346599            0     -2.73233   0.53176652 
-      40    1.2163699   -4.5351986            0   -2.7391524 -0.077915153 
-      50    1.2305739   -4.5558134            0   -2.7387942  -0.10711153 
-      60    1.1172288   -4.3979372            0   -2.7482791   0.52752067 
-      70    1.2228415   -4.5540741            0   -2.7484722   0.11937533 
-      80    1.1776333   -4.4870195            0   -2.7481704   0.33904864 
-      90     1.219283   -4.5483185            0    -2.747971   0.17898549 
-     100    1.2138939   -4.5432229            0   -2.7508327    0.3076354 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.8524214            0   -2.3758589    4.6814052 
-      10    1.3356745   -4.3481612            0   -2.3759544     3.061856 
-      20    1.1791601    -4.117932            0   -2.3768284       3.8565 
-      30    1.3435556   -4.3613609            0   -2.3775171    3.0728735 
-      40    1.5628445   -4.6886004            0   -2.3809628    2.0989245 
-      50    1.4735556   -4.5569123            0   -2.3811152    2.6364099 
-      60     1.609387   -4.7581056            0   -2.3817452    1.8988642 
-      70    1.5014902   -4.5938759            0   -2.3768318     2.458161 
-      80    1.3763383   -4.4089865            0   -2.3767369    3.0379808 
-      90     1.498202   -4.5909613            0   -2.3787724    2.5543714 
-     100      1.43934   -4.5009545            0    -2.375679    3.0923444 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.4 b/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.4
deleted file mode 100644
index ada69c6ca7..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.engine.mpi.g++.4
+++ /dev/null
@@ -1,89 +0,0 @@
-LAMMPS (17 Feb 2022)
-# MDI engine script to process a series of evaulate, run, minimize commands
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 1 0 1 0 1
-create_box	1 box
-Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
-  1 by 2 by 2 MPI processor grid
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix             1 all nve
-
-thermo          10
-
-mdi             engine
-delete_atoms group all
-Deleted 0 atoms, new total = 0
-  1 by 2 by 2 MPI processor grid
-  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 = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 4 4 4
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.9713146            0   -2.4947521    3.1253597 
-      10    1.2380002   -4.3210346            0   -2.4930499    2.0015258 
-      20     1.173596   -4.2234559            0   -2.4905682    2.3587731 
-      30    1.2989994   -4.4124445            0   -2.4943907     1.903698 
-      40    1.4510255   -4.6467459            0    -2.504216    1.2196259 
-      50    1.4631454   -4.6641774            0   -2.5037518    1.2838406 
-      60    1.2694188   -4.3794267            0   -2.5050505    2.4497113 
-      70    1.3363814   -4.4759884            0   -2.5027378    2.2441463 
-      80     1.402534   -4.5752515            0   -2.5043224    1.9011715 
-      90    1.3870321   -4.5512479            0   -2.5032084    2.0040237 
-     100    1.3635651   -4.5209384            0   -2.5075493    1.9773816 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 2 by 2 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -4.1934138            0   -2.7168513   0.72358299 
-      10    1.0170498   -4.2225288            0   -2.7207912    0.7556766 
-      20   0.92567967   -4.0920979            0    -2.725274    1.2463143 
-      30    1.0851758   -4.3346599            0     -2.73233   0.53176652 
-      40    1.2163699   -4.5351986            0   -2.7391524 -0.077915153 
-      50    1.2305739   -4.5558134            0   -2.7387942  -0.10711153 
-      60    1.1172288   -4.3979372            0   -2.7482791   0.52752067 
-      70    1.2228415   -4.5540741            0   -2.7484722   0.11937533 
-      80    1.1776333   -4.4870195            0   -2.7481704   0.33904864 
-      90     1.219283   -4.5483185            0    -2.747971   0.17898549 
-     100    1.2138939   -4.5432229            0   -2.7508327    0.3076354 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 2 by 2 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.8524214            0   -2.3758589    4.6814052 
-      10    1.3356745   -4.3481612            0   -2.3759544     3.061856 
-      20    1.1791601    -4.117932            0   -2.3768284       3.8565 
-      30    1.3435556   -4.3613609            0   -2.3775171    3.0728735 
-      40    1.5628445   -4.6886004            0   -2.3809628    2.0989245 
-      50    1.4735556   -4.5569123            0   -2.3811152    2.6364099 
-      60     1.609387   -4.7581056            0   -2.3817452    1.8988642 
-      70    1.5014902   -4.5938759            0   -2.3768318     2.458161 
-      80    1.3763383   -4.4089865            0   -2.3767369    3.0379808 
-      90     1.498202   -4.5909613            0   -2.3787724    2.5543714 
-     100      1.43934   -4.5009545            0    -2.375679    3.0923444 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.1
deleted file mode 100644
index 929cdce5cf..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.1
+++ /dev/null
@@ -1,89 +0,0 @@
-LAMMPS (17 Feb 2022)
-# MDI engine script to process a series of evaulate, run, minimize commands
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 1 0 1 0 1
-create_box	1 box
-Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
-  1 by 1 by 1 MPI processor grid
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix             1 all nve
-
-thermo          10
-
-mdi             engine
-delete_atoms group all
-Deleted 0 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  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 = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 4 4 4
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.9713146            0   -2.4947521    3.1253597 
-      10    1.2380002   -4.3210346            0   -2.4930499    2.0015258 
-      20     1.173596   -4.2234559            0   -2.4905682    2.3587731 
-      30    1.2989994   -4.4124445            0   -2.4943907     1.903698 
-      40    1.4510255   -4.6467459            0    -2.504216    1.2196259 
-      50    1.4631454   -4.6641774            0   -2.5037518    1.2838406 
-      60    1.2694188   -4.3794267            0   -2.5050505    2.4497113 
-      70    1.3363814   -4.4759884            0   -2.5027378    2.2441463 
-      80     1.402534   -4.5752515            0   -2.5043224    1.9011715 
-      90    1.3870321   -4.5512479            0   -2.5032084    2.0040237 
-     100    1.3635651   -4.5209384            0   -2.5075493    1.9773816 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -4.1934138            0   -2.7168513   0.72358299 
-      10    1.0170498   -4.2225288            0   -2.7207912    0.7556766 
-      20   0.92567967   -4.0920979            0    -2.725274    1.2463143 
-      30    1.0851758   -4.3346599            0     -2.73233   0.53176652 
-      40    1.2163699   -4.5351986            0   -2.7391524 -0.077915153 
-      50    1.2305739   -4.5558134            0   -2.7387942  -0.10711153 
-      60    1.1172288   -4.3979372            0   -2.7482791   0.52752067 
-      70    1.2228415   -4.5540741            0   -2.7484722   0.11937533 
-      80    1.1776333   -4.4870195            0   -2.7481704   0.33904864 
-      90     1.219283   -4.5483185            0    -2.747971   0.17898549 
-     100    1.2138939   -4.5432229            0   -2.7508327    0.3076354 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.8524214            0   -2.3758589    4.6814052 
-      10    1.3356745   -4.3481612            0   -2.3759544     3.061856 
-      20    1.1791601    -4.117932            0   -2.3768284       3.8565 
-      30    1.3435556   -4.3613609            0   -2.3775171    3.0728735 
-      40    1.5628445   -4.6886004            0   -2.3809628    2.0989245 
-      50    1.4735556   -4.5569123            0   -2.3811152    2.6364099 
-      60     1.609387   -4.7581056            0   -2.3817452    1.8988642 
-      70    1.5014902   -4.5938759            0   -2.3768318     2.458161 
-      80    1.3763383   -4.4089865            0   -2.3767369    3.0379808 
-      90     1.498202   -4.5909613            0   -2.3787724    2.5543714 
-     100      1.43934   -4.5009545            0    -2.375679    3.0923444 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.3 b/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.3
deleted file mode 100644
index df8d258715..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.engine.plugin.g++.3
+++ /dev/null
@@ -1,89 +0,0 @@
-LAMMPS (17 Feb 2022)
-# MDI engine script to process a series of evaulate, run, minimize commands
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 1 0 1 0 1
-create_box	1 box
-Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
-  1 by 1 by 3 MPI processor grid
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix             1 all nve
-
-thermo          10
-
-mdi             engine
-delete_atoms group all
-Deleted 0 atoms, new total = 0
-  1 by 1 by 3 MPI processor grid
-  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 = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 4 4 4
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.9713146            0   -2.4947521    3.1253597 
-      10    1.2380002   -4.3210346            0   -2.4930499    2.0015258 
-      20     1.173596   -4.2234559            0   -2.4905682    2.3587731 
-      30    1.2989994   -4.4124445            0   -2.4943907     1.903698 
-      40    1.4510255   -4.6467459            0    -2.504216    1.2196259 
-      50    1.4631454   -4.6641774            0   -2.5037518    1.2838406 
-      60    1.2694188   -4.3794267            0   -2.5050505    2.4497113 
-      70    1.3363814   -4.4759884            0   -2.5027378    2.2441463 
-      80     1.402534   -4.5752515            0   -2.5043224    1.9011715 
-      90    1.3870321   -4.5512479            0   -2.5032084    2.0040237 
-     100    1.3635651   -4.5209384            0   -2.5075493    1.9773816 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 1 by 3 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -4.1934138            0   -2.7168513   0.72358299 
-      10    1.0170498   -4.2225288            0   -2.7207912    0.7556766 
-      20   0.92567967   -4.0920979            0    -2.725274    1.2463143 
-      30    1.0851758   -4.3346599            0     -2.73233   0.53176652 
-      40    1.2163699   -4.5351986            0   -2.7391524 -0.077915153 
-      50    1.2305739   -4.5558134            0   -2.7387942  -0.10711153 
-      60    1.1172288   -4.3979372            0   -2.7482791   0.52752067 
-      70    1.2228415   -4.5540741            0   -2.7484722   0.11937533 
-      80    1.1776333   -4.4870195            0   -2.7481704   0.33904864 
-      90     1.219283   -4.5483185            0    -2.747971   0.17898549 
-     100    1.2138939   -4.5432229            0   -2.7508327    0.3076354 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  3 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.8524214            0   -2.3758589    4.6814052 
-      10    1.3356745   -4.3481612            0   -2.3759544     3.061856 
-      20    1.1791601    -4.117932            0   -2.3768284       3.8565 
-      30    1.3435556   -4.3613609            0   -2.3775171    3.0728735 
-      40    1.5628445   -4.6886004            0   -2.3809628    2.0989245 
-      50    1.4735556   -4.5569123            0   -2.3811152    2.6364099 
-      60     1.609387   -4.7581056            0   -2.3817452    1.8988642 
-      70    1.5014902   -4.5938759            0   -2.3768318     2.458161 
-      80    1.3763383   -4.4089865            0   -2.3767369    3.0379808 
-      90     1.498202   -4.5909613            0   -2.3787724    2.5543714 
-     100      1.43934   -4.5009545            0    -2.375679    3.0923444 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.1 b/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.1
deleted file mode 100644
index 929cdce5cf..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.1
+++ /dev/null
@@ -1,89 +0,0 @@
-LAMMPS (17 Feb 2022)
-# MDI engine script to process a series of evaulate, run, minimize commands
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 1 0 1 0 1
-create_box	1 box
-Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
-  1 by 1 by 1 MPI processor grid
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix             1 all nve
-
-thermo          10
-
-mdi             engine
-delete_atoms group all
-Deleted 0 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  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 = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 4 4 4
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.9713146            0   -2.4947521    3.1253597 
-      10    1.2380002   -4.3210346            0   -2.4930499    2.0015258 
-      20     1.173596   -4.2234559            0   -2.4905682    2.3587731 
-      30    1.2989994   -4.4124445            0   -2.4943907     1.903698 
-      40    1.4510255   -4.6467459            0    -2.504216    1.2196259 
-      50    1.4631454   -4.6641774            0   -2.5037518    1.2838406 
-      60    1.2694188   -4.3794267            0   -2.5050505    2.4497113 
-      70    1.3363814   -4.4759884            0   -2.5027378    2.2441463 
-      80     1.402534   -4.5752515            0   -2.5043224    1.9011715 
-      90    1.3870321   -4.5512479            0   -2.5032084    2.0040237 
-     100    1.3635651   -4.5209384            0   -2.5075493    1.9773816 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -4.1934138            0   -2.7168513   0.72358299 
-      10    1.0170498   -4.2225288            0   -2.7207912    0.7556766 
-      20   0.92567967   -4.0920979            0    -2.725274    1.2463143 
-      30    1.0851758   -4.3346599            0     -2.73233   0.53176652 
-      40    1.2163699   -4.5351986            0   -2.7391524 -0.077915153 
-      50    1.2305739   -4.5558134            0   -2.7387942  -0.10711153 
-      60    1.1172288   -4.3979372            0   -2.7482791   0.52752067 
-      70    1.2228415   -4.5540741            0   -2.7484722   0.11937533 
-      80    1.1776333   -4.4870195            0   -2.7481704   0.33904864 
-      90     1.219283   -4.5483185            0    -2.747971   0.17898549 
-     100    1.2138939   -4.5432229            0   -2.7508327    0.3076354 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 1 by 1 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.8524214            0   -2.3758589    4.6814052 
-      10    1.3356745   -4.3481612            0   -2.3759544     3.061856 
-      20    1.1791601    -4.117932            0   -2.3768284       3.8565 
-      30    1.3435556   -4.3613609            0   -2.3775171    3.0728735 
-      40    1.5628445   -4.6886004            0   -2.3809628    2.0989245 
-      50    1.4735556   -4.5569123            0   -2.3811152    2.6364099 
-      60     1.609387   -4.7581056            0   -2.3817452    1.8988642 
-      70    1.5014902   -4.5938759            0   -2.3768318     2.458161 
-      80    1.3763383   -4.4089865            0   -2.3767369    3.0379808 
-      90     1.498202   -4.5909613            0   -2.3787724    2.5543714 
-     100      1.43934   -4.5009545            0    -2.375679    3.0923444 
-Total wall time: 0:00:00
diff --git a/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.4 b/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.4
deleted file mode 100644
index ada69c6ca7..0000000000
--- a/examples/mdi/log.7Apr22.mdi.sequence.engine.tcp.g++.4
+++ /dev/null
@@ -1,89 +0,0 @@
-LAMMPS (17 Feb 2022)
-# MDI engine script to process a series of evaulate, run, minimize commands
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
-region		box block 0 1 0 1 0 1
-create_box	1 box
-Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
-  1 by 2 by 2 MPI processor grid
-mass		1 1.0
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix             1 all nve
-
-thermo          10
-
-mdi             engine
-delete_atoms group all
-Deleted 0 atoms, new total = 0
-  1 by 2 by 2 MPI processor grid
-  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 = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 4 4 4
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.9713146            0   -2.4947521    3.1253597 
-      10    1.2380002   -4.3210346            0   -2.4930499    2.0015258 
-      20     1.173596   -4.2234559            0   -2.4905682    2.3587731 
-      30    1.2989994   -4.4124445            0   -2.4943907     1.903698 
-      40    1.4510255   -4.6467459            0    -2.504216    1.2196259 
-      50    1.4631454   -4.6641774            0   -2.5037518    1.2838406 
-      60    1.2694188   -4.3794267            0   -2.5050505    2.4497113 
-      70    1.3363814   -4.4759884            0   -2.5027378    2.2441463 
-      80     1.402534   -4.5752515            0   -2.5043224    1.9011715 
-      90    1.3870321   -4.5512479            0   -2.5032084    2.0040237 
-     100    1.3635651   -4.5209384            0   -2.5075493    1.9773816 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 2 by 2 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -4.1934138            0   -2.7168513   0.72358299 
-      10    1.0170498   -4.2225288            0   -2.7207912    0.7556766 
-      20   0.92567967   -4.0920979            0    -2.725274    1.2463143 
-      30    1.0851758   -4.3346599            0     -2.73233   0.53176652 
-      40    1.2163699   -4.5351986            0   -2.7391524 -0.077915153 
-      50    1.2305739   -4.5558134            0   -2.7387942  -0.10711153 
-      60    1.1172288   -4.3979372            0   -2.7482791   0.52752067 
-      70    1.2228415   -4.5540741            0   -2.7484722   0.11937533 
-      80    1.1776333   -4.4870195            0   -2.7481704   0.33904864 
-      90     1.219283   -4.5483185            0    -2.747971   0.17898549 
-     100    1.2138939   -4.5432229            0   -2.7508327    0.3076354 
-delete_atoms group all
-Deleted 64 atoms, new total = 0
-  1 by 2 by 2 MPI processor grid
-  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
-Per MPI rank memory allocation (min/avg/max) = 3.077 | 3.077 | 3.077 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            1   -3.8524214            0   -2.3758589    4.6814052 
-      10    1.3356745   -4.3481612            0   -2.3759544     3.061856 
-      20    1.1791601    -4.117932            0   -2.3768284       3.8565 
-      30    1.3435556   -4.3613609            0   -2.3775171    3.0728735 
-      40    1.5628445   -4.6886004            0   -2.3809628    2.0989245 
-      50    1.4735556   -4.5569123            0   -2.3811152    2.6364099 
-      60     1.609387   -4.7581056            0   -2.3817452    1.8988642 
-      70    1.5014902   -4.5938759            0   -2.3768318     2.458161 
-      80    1.3763383   -4.4089865            0   -2.3767369    3.0379808 
-      90     1.498202   -4.5909613            0   -2.3787724    2.5543714 
-     100      1.43934   -4.5009545            0    -2.375679    3.0923444 
-Total wall time: 0:00:00
diff --git a/examples/mdi/sequence_driver.py b/examples/mdi/sequence_driver.py
index f15b2d4921..33dcf61b70 100644
--- a/examples/mdi/sequence_driver.py
+++ b/examples/mdi/sequence_driver.py
@@ -155,7 +155,7 @@ def perform_tasks(world,mdicomm,dummy):
     # request virial tensor
 
     mdi.MDI_Send_command("<STRESS",mdicomm)
-    virial = mdi.MDI_Recv(6,mdi.MDI_DOUBLE,mdicomm)
+    virial = mdi.MDI_Recv(9,mdi.MDI_DOUBLE,mdicomm)
     virial = world.bcast(virial,root=0)
 
     # request forces
@@ -165,10 +165,10 @@ def perform_tasks(world,mdicomm,dummy):
     world.Bcast(forces,root=0)
 
     # final output from each calculation
-    # pressure = just virial component, no kinetic component
+    # pressure = trace of virial tensor, no kinetic component
   
     aveeng = pe/natoms
-    pressure = (virial[0] + virial[1] + virial[2]) / 3.0
+    pressure = (virial[0] + virial[4] + virial[8]) / 3.0
 
     m = 0
     fx = fy = fz = 0.0
@@ -303,5 +303,5 @@ if not plugin:
 
 if plugin:
   world = MPI.COMM_WORLD
-  plugin_args += " -mdi \"-role ENGINE -name lammps -method LINK\""
+  plugin_args += " -mdi \"-role ENGINE -name LMP -method LINK\""
   mdi.MDI_Launch_plugin(plugin,plugin_args,world,perform_tasks,None)
diff --git a/examples/snap/README.md b/examples/snap/README.md
new file mode 100644
index 0000000000..305f920ae8
--- /dev/null
+++ b/examples/snap/README.md
@@ -0,0 +1,13 @@
+This directory contains a variety of tests for the ML-SNAP package. These include:
+
+in.snap.Ta06A                     # SNAP linear Ta potential
+in.snap.W.2940                    # SNAP linear W potential
+in.snap.hybrid.WSNAP.HePair       # Hybrid overlay pair style for linear SNAP W potential and twobody tables for He-He and W-He 
+in.snap.WBe.PRB2019               # SNAP linear W/Be potential
+in.snap.InP.JCPA2020              # SNAP linear InP potential using chem keyword (explicit multi-element)
+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)
+
+compute_snap_dgrad.py             # SNAP compute with dgradflag (dBi/dRj) for training a non-linear model
diff --git a/examples/snap/compute_snap_dgrad.py b/examples/snap/compute_snap_dgrad.py
new file mode 100644
index 0000000000..0919af8598
--- /dev/null
+++ b/examples/snap/compute_snap_dgrad.py
@@ -0,0 +1,173 @@
+"""
+compute_snap_dgrad.py
+Purpose: Demonstrate extraction of descriptor gradient (dB/dR) array from compute snap.
+         Show that dBi/dRj components summed over neighbors i yields same output as regular compute snap with dgradflag = 0.
+         This shows that the dBi/dRj components extracted with dgradflag = 1 are correct.
+Serial syntax:
+    python compute_snap_dgrad.py
+Parallel syntax:
+    mpirun -np 4 python compute_snap_dgrad.py
+"""
+
+from __future__ import print_function
+import sys
+import ctypes
+import numpy as np
+from lammps import lammps, LMP_TYPE_ARRAY, LMP_STYLE_GLOBAL
+
+# get MPI settings from LAMMPS
+
+lmp = lammps()
+me = lmp.extract_setting("world_rank")
+nprocs = lmp.extract_setting("world_size")
+
+cmds = ["-screen", "none", "-log", "none"]
+lmp = lammps(cmdargs = cmds)
+
+def run_lammps(dgradflag):
+
+    # simulation settings
+
+    lmp.command("clear")
+    lmp.command("units metal")
+    lmp.command("boundary	p p p")
+    lmp.command("atom_modify	map hash")
+    lmp.command(f"lattice         bcc {latparam}")
+    lmp.command(f"region		box block 0 {nx} 0 {ny} 0 {nz}")
+    lmp.command(f"create_box	{ntypes} box")
+    lmp.command(f"create_atoms	{ntypes} box")
+    lmp.command("mass 		* 180.88")
+    lmp.command("displace_atoms 	all random 0.01 0.01 0.01 123456")
+
+    # potential settings
+
+    snap_options = f'{rcutfac} {rfac0} {twojmax} {radelem1} {radelem2} {wj1} {wj2} rmin0 {rmin0} quadraticflag {quadratic} bzeroflag {bzero} switchflag {switch} bikflag {bikflag} dgradflag {dgradflag}'
+    lmp.command(f"pair_style 	zero {rcutfac}")
+    lmp.command(f"pair_coeff 	* *")
+    lmp.command(f"pair_style 	zbl {zblcutinner} {zblcutouter}")
+    lmp.command(f"pair_coeff 	* * {zblz} {zblz}")
+
+    # define compute snap
+
+    lmp.command(f"compute 	snap all snap {snap_options}")
+
+    # run
+
+    lmp.command(f"thermo 		100")
+    lmp.command(f"run {nsteps}")
+
+# declare simulation/structure variables
+
+nsteps = 0
+nrep = 2
+latparam = 2.0
+ntypes = 2
+nx = nrep
+ny = nrep
+nz = nrep
+
+# declare compute snap variables
+
+twojmax = 8
+rcutfac = 1.0
+rfac0 = 0.99363
+rmin0 = 0
+radelem1 = 2.3
+radelem2 = 2.0
+wj1 = 1.0
+wj2 = 0.96
+quadratic = 0
+bzero = 0
+switch = 0
+bikflag = 1
+
+# define reference potential
+
+zblcutinner = 4.0
+zblcutouter = 4.8
+zblz = 73
+
+# number of descriptors
+
+if (twojmax % 2 == 0):
+    m  =  twojmax / 2 + 1
+    nd = int(m*(m+1)*(2*m+1)/6)
+else:
+    m  =  (twojmax + 1) / 2
+    nd = int(m*(m+1)*(m+2)/3)
+
+if me == 0:
+    print(f"Number of descriptors based on twojmax : {nd}")
+
+# run lammps with dgradflag on
+
+if me == 0:
+    print("Running with dgradflag on")
+
+dgradflag = 1
+run_lammps(dgradflag)
+
+# get global snap array
+
+lmp_snap = lmp.numpy.extract_compute("snap", LMP_STYLE_GLOBAL, LMP_TYPE_ARRAY)
+
+# print snap array to observe
+#if (me==0):
+#    np.savetxt("test_snap.dat", lmp_snap, fmt="%d %d %d %f %f %f %f %f")
+
+# take out rows with zero column
+
+# extract dBj/dRi (includes dBi/dRi)
+
+natoms = lmp.get_natoms()
+fref1 = lmp_snap[0:natoms,0:3].flatten()
+eref1 = lmp_snap[-1,0]
+dbdr_length = np.shape(lmp_snap)[0]-(natoms) - 1
+dBdR = lmp_snap[natoms:(natoms+dbdr_length),3:(nd+3)]
+force_indices = lmp_snap[natoms:(natoms+dbdr_length),0:3].astype(np.int32)
+
+# strip rows with all zero descriptor gradients to demonstrate how to save memory
+
+nonzero_rows = lmp_snap[natoms:(natoms+dbdr_length),3:(nd+3)] != 0.0
+nonzero_rows = np.any(nonzero_rows, axis=1)
+dBdR = dBdR[nonzero_rows, :]
+force_indices = force_indices[nonzero_rows,:]
+dbdr_length = np.shape(dBdR)[0]
+
+# sum over atoms i that j is a neighbor of, like dgradflag = 0 does.
+
+array1 = np.zeros((3*natoms,nd))
+for k in range(0,nd):
+    for l in range(0,dbdr_length):
+        i = force_indices[l,0]
+        j = force_indices[l,1]
+        a = force_indices[l,2]
+        #print(f"{i} {j} {a}")
+        array1[3 * j + a, k] += dBdR[l,k]
+
+# run lammps with dgradflag off
+
+if me == 0:
+    print("Running with dgradflag off")
+
+dgradflag = 0
+run_lammps(dgradflag)
+
+# get global snap array
+
+lmp_snap = lmp.numpy.extract_compute("snap", LMP_STYLE_GLOBAL, LMP_TYPE_ARRAY)
+natoms = lmp.get_natoms()
+fref2 = lmp_snap[natoms:(natoms+3*natoms),-1]
+eref2 = lmp_snap[0,-1]
+array2 = lmp_snap[natoms:natoms+(3*natoms), nd:-1]
+
+# take difference of arrays obtained from dgradflag on and off.
+
+diffm = array1 - array2
+difff = fref1 - fref2
+diffe = eref1 - eref2
+
+if me == 0:
+    print(f"Max/min difference in dSum(Bi)/dRj: {np.max(diffm)} {np.min(diffm)}")
+    print(f"Max/min difference in reference forces: {np.max(difff)} {np.min(difff)}")
+    print(f"Difference in reference energy: {diffe}")
diff --git a/lib/atc/ExtrinsicModelElectrostatic.cpp b/lib/atc/ExtrinsicModelElectrostatic.cpp
index c061b4184c..d876321baa 100644
--- a/lib/atc/ExtrinsicModelElectrostatic.cpp
+++ b/lib/atc/ExtrinsicModelElectrostatic.cpp
@@ -787,8 +787,7 @@ namespace ATC {
       xtArgs[3] = 1.; xtArgs[4] = 1.; xtArgs[5] = 1.;
       xtArgs[6] = coulombConstant*chargeDensity;
       xtArgs[7] = -1.;
-      string radialPower = "radial_power";
-      f = XT_Function_Mgr::instance()->function(radialPower,8,xtArgs);
+      f = XT_Function_Mgr::instance()->function("radial_power",8,xtArgs);
 
 
       for (iset = faceset->begin(); iset != faceset->end(); iset++) {
diff --git a/lib/atc/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");
diff --git a/lib/atc/Function.cpp b/lib/atc/Function.cpp
index fb26cc0a18..0b228a9a41 100644
--- a/lib/atc/Function.cpp
+++ b/lib/atc/Function.cpp
@@ -48,7 +48,7 @@ namespace ATC {
   }
 
   // add user function into the if statement and assign returnFunction to it
-  UXT_Function* UXT_Function_Mgr::function(string & type, int nargs, double * args)
+  UXT_Function* UXT_Function_Mgr::function(const string & type, int nargs, double * args)
   {
     UXT_Function * returnFunction;
     if      (type=="linear") {
@@ -167,7 +167,7 @@ XT_Function_Mgr * XT_Function_Mgr::myInstance_ = nullptr;
   }
 
   // add user function into the if statement and assign returnFunction to it
-  XT_Function* XT_Function_Mgr::function(string & type, int nargs, double * args)
+  XT_Function* XT_Function_Mgr::function(const string & type, int nargs, double * args)
   {
     XT_Function * returnFunction;
     if      (type=="constant") {
diff --git a/lib/atc/Function.h b/lib/atc/Function.h
index 7c40cf6c54..448436adc4 100644
--- a/lib/atc/Function.h
+++ b/lib/atc/Function.h
@@ -110,7 +110,7 @@ namespace ATC {
     /** Static instance of this class */
     static UXT_Function_Mgr * instance();
 
-    UXT_Function* function(std::string & type, int nargs, double * arg);
+    UXT_Function* function(const std::string & type, int nargs, double * arg);
     UXT_Function* function(char ** arg, int nargs);
     UXT_Function* linear_function(double c0, double c1);
     UXT_Function* copy_UXT_function(UXT_Function* other);
@@ -181,7 +181,7 @@ namespace ATC {
     /** Static instance of this class */
     static XT_Function_Mgr * instance();
 
-    XT_Function* function(std::string & type, int nargs, double * arg);
+    XT_Function* function(const std::string & type, int nargs, double * arg);
     XT_Function* function(char ** arg, int nargs);
     XT_Function* constant_function(double c);
     XT_Function* copy_XT_function(XT_Function* other);
diff --git a/lib/gpu/Makefile.hip b/lib/gpu/Makefile.hip
index 9b6087bcc3..f5a0d03608 100644
--- a/lib/gpu/Makefile.hip
+++ b/lib/gpu/Makefile.hip
@@ -1,6 +1,9 @@
 # /* ----------------------------------------------------------------------
 #  Generic Linux Makefile for HIP
-#     - export HIP_PLATFORM=amd (or nvcc) before execution
+#     - export HIP_PATH=/path/to/HIP/install path to the HIP implementation
+#       such as hipamd or CHIP-SPV.
+#     - export HIP_PLATFORM=<amd/nvcc/spirv> specify the HIP platform to use.
+#       Optional. If not set, will be determined by ${HIP_PATH}/bin/hipconfig.
 #     - change HIP_ARCH for your GPU
 # ------------------------------------------------------------------------- */
 
@@ -20,41 +23,62 @@ HIP_OPTS = -O3
 HIP_HOST_OPTS = -Wno-deprecated-declarations -fopenmp
 HIP_HOST_INCLUDE =
 
+ifndef HIP_PATH
+$(error HIP_PATH is not set)
+endif
+
+ifndef HIP_PLATFORM
+	HIP_PLATFORM=$(shell $(HIP_PATH)/bin/hipconfig --platform)
+endif
+HIP_COMPILER=$(shell $(HIP_PATH)/bin/hipconfig --compiler)
+
 # use device sort
 # requires linking with hipcc and hipCUB + (rocPRIM or CUB for AMD or Nvidia respectively)
+ifneq (spirv,$(HIP_PLATFORM))
+# hipCUB not aviable for CHIP-SPV
 HIP_HOST_OPTS += -DUSE_HIP_DEVICE_SORT
+endif
 # path to cub
 HIP_HOST_INCLUDE += -I./
 # path to hipcub
 HIP_HOST_INCLUDE += -I$(HIP_PATH)/../include
 
 ifeq (amd,$(HIP_PLATFORM))
-	# newer version of ROCm (5.1+) require c++14 for rocprim
-	HIP_OPTS += -std=c++14
+# newer version of ROCm (5.1+) require c++14 for rocprim
+HIP_OPTS += -std=c++14
 endif
 
 # use mpi
 HIP_HOST_OPTS += -DMPI_GERYON -DUCL_NO_EXIT
 # this settings should match LAMMPS Makefile
-MPI_COMP_OPTS = $(shell mpicxx --showme:compile)
+# automatic flag detection for OpenMPI
+ifeq ($(shell mpicxx --showme:compile >/dev/null 2>&1; echo $$?), 0)
+MPI_COMP_OPTS = $(shell mpicxx --showme:compile) -DOMPI_SKIP_MPICXX=1
 MPI_LINK_OPTS = $(shell mpicxx --showme:link)
-
-HIP_PATH ?= $(wildcard /opt/rocm/hip)
-HIP_PLATFORM=$(shell $(HIP_PATH)/bin/hipconfig --platform)
-HIP_COMPILER=$(shell $(HIP_PATH)/bin/hipconfig --compiler)
+# automatic flag detection for MPICH
+else ifeq ($(shell mpicxx -compile_info >/dev/null 2>&1; echo $$?),0)
+MPI_COMP_OPTS = $(filter -I%,$(shell mpicxx -compile_info)) -DMPICH_IGNORE_CXX_SEEK
+MPI_LINK_OPTS = $(filter -Wl%,$(shell mpicxx -link_info)) $(filter -L%,$(shell mpicxx -link_info)) $(filter -l%,$(shell mpicxx -link_info))
+# for other MPI libs: must set flags manually, if needed
+else
+MPI_COMP_OPTS =
+MPI_LINK_OPTS =
+endif
 
 ifeq (hcc,$(HIP_PLATFORM))
-	# possible values: gfx803,gfx900,gfx906
-	HIP_ARCH = gfx906
+# possible values: gfx803,gfx900,gfx906
+HIP_ARCH = gfx906
 else ifeq (amd,$(HIP_PLATFORM))
-	# possible values: gfx803,gfx900,gfx906
-	HIP_ARCH = gfx906
+# possible values: gfx803,gfx900,gfx906
+HIP_ARCH = gfx906
 else ifeq (nvcc,$(HIP_PLATFORM))
-	HIP_OPTS  += --use_fast_math
-	HIP_ARCH = -gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_32,code=[sm_32,compute_32] -gencode arch=compute_35,code=[sm_35,compute_35] \
+HIP_OPTS  += --use_fast_math
+HIP_ARCH = -gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_32,code=[sm_32,compute_32] -gencode arch=compute_35,code=[sm_35,compute_35] \
 		    -gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] -gencode arch=compute_53,code=[sm_53,compute_53]\
 			-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] -gencode arch=compute_62,code=[sm_62,compute_62]\
 			-gencode arch=compute_70,code=[sm_70,compute_70] -gencode arch=compute_72,code=[sm_72,compute_72] -gencode arch=compute_75,code=[sm_75,compute_75]
+else ifeq (spirv,$(HIP_PLATFORM))
+HIP_ARCH = spirv
 endif
 
 BIN_DIR = .
@@ -71,7 +95,15 @@ BSH = /bin/sh
 HIP_OPTS += -DUSE_HIP $(HIP_PRECISION)
 HIP_GPU_OPTS += $(HIP_OPTS) -I./
 
-ifeq (clang,$(HIP_COMPILER))
+ifeq (spirv,$(HIP_PLATFORM))
+	HIP_HOST_OPTS += -fPIC
+	HIP_GPU_CC  = $(HIP_PATH)/bin/hipcc -c
+	HIP_GPU_OPTS_S = 
+	HIP_GPU_OPTS_E =
+	HIP_KERNEL_SUFFIX = .cpp
+	HIP_LIBS_TARGET = 
+	export HCC_AMDGPU_TARGET := $(HIP_ARCH)
+else ifeq (clang,$(HIP_COMPILER))
 	HIP_HOST_OPTS += -fPIC
 	HIP_GPU_CC  = $(HIP_PATH)/bin/hipcc --genco
 	HIP_GPU_OPTS_S = --offload-arch=$(HIP_ARCH)
diff --git a/lib/gpu/lal_lj_sdk.cpp b/lib/gpu/lal_lj_spica.cpp
similarity index 81%
rename from lib/gpu/lal_lj_sdk.cpp
rename to lib/gpu/lal_lj_spica.cpp
index 0da094c953..8ba13853a6 100644
--- a/lib/gpu/lal_lj_sdk.cpp
+++ b/lib/gpu/lal_lj_spica.cpp
@@ -1,9 +1,9 @@
 /***************************************************************************
-                                 lj_sdk.cpp
+                                 lj_spica.cpp
                              -------------------
                             W. Michael Brown (ORNL)
 
-  Class for acceleration of the lj/sdk/cut pair style
+  Class for acceleration of the lj/spica/cut pair style
 
  __________________________________________________________________________
     This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
@@ -14,14 +14,14 @@
  ***************************************************************************/
 
 #if defined(USE_OPENCL)
-#include "lj_sdk_cl.h"
+#include "lj_spica_cl.h"
 #elif defined(USE_CUDART)
-const char *lj_sdk=0;
+const char *lj_spica=0;
 #else
-#include "lj_sdk_cubin.h"
+#include "lj_spica_cubin.h"
 #endif
 
-#include "lal_lj_sdk.h"
+#include "lal_lj_spica.h"
 #include <cassert>
 namespace LAMMPS_AL {
 #define CGCMMT CGCMM<numtyp, acctyp>
@@ -53,33 +53,33 @@ int CGCMMT::init(const int ntypes, double **host_cutsq,
                           const double gpu_split, FILE *_screen) {
   int success;
   success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
-                            _screen,lj_sdk,"k_lj_sdk");
+                            _screen,lj_spica,"k_lj_spica");
   if (success!=0)
     return success;
 
   // If atom type constants fit in shared memory use fast kernel
-  int sdk_types=ntypes;
+  int spica_types=ntypes;
   shared_types=false;
   int max_shared_types=this->device->max_shared_types();
-  if (sdk_types<=max_shared_types && this->_block_size>=max_shared_types) {
-    sdk_types=max_shared_types;
+  if (spica_types<=max_shared_types && this->_block_size>=max_shared_types) {
+    spica_types=max_shared_types;
     shared_types=true;
   }
-  _sdk_types=sdk_types;
+  _spica_types=spica_types;
 
   // Allocate a host write buffer for data initialization
-  UCL_H_Vec<numtyp> host_write(sdk_types*sdk_types*32,*(this->ucl_device),
+  UCL_H_Vec<numtyp> host_write(spica_types*spica_types*32,*(this->ucl_device),
                                UCL_WRITE_ONLY);
 
-  for (int i=0; i<sdk_types*sdk_types; i++)
+  for (int i=0; i<spica_types*spica_types; i++)
     host_write[i]=0.0;
 
-  lj1.alloc(sdk_types*sdk_types,*(this->ucl_device),UCL_READ_ONLY);
-  this->atom->type_pack4(ntypes,sdk_types,lj1,host_write,host_cutsq,
+  lj1.alloc(spica_types*spica_types,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack4(ntypes,spica_types,lj1,host_write,host_cutsq,
                          host_cg_type,host_lj1,host_lj2);
 
-  lj3.alloc(sdk_types*sdk_types,*(this->ucl_device),UCL_READ_ONLY);
-  this->atom->type_pack4(ntypes,sdk_types,lj3,host_write,host_lj3,host_lj4,
+  lj3.alloc(spica_types*spica_types,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack4(ntypes,spica_types,lj3,host_write,host_lj3,host_lj4,
                          host_offset);
 
   UCL_H_Vec<double> dview;
@@ -132,7 +132,7 @@ int CGCMMT::loop(const int eflag, const int vflag) {
   } else {
     this->k_pair.set_size(GX,BX);
     this->k_pair.run(&this->atom->x, &lj1, &lj3,
-                     &_sdk_types, &sp_lj, &this->nbor->dev_nbor,
+                     &_spica_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_lj_sdk.cu b/lib/gpu/lal_lj_spica.cu
similarity index 93%
rename from lib/gpu/lal_lj_sdk.cu
rename to lib/gpu/lal_lj_spica.cu
index 1bd9a93d5e..bae8bd57fa 100644
--- a/lib/gpu/lal_lj_sdk.cu
+++ b/lib/gpu/lal_lj_spica.cu
@@ -1,9 +1,9 @@
 // **************************************************************************
-//                                  lj_sdk.cu
+//                                  lj_spica.cu
 //                             -------------------
 //                           W. Michael Brown (ORNL)
 //
-//  Device code for acceleration of the lj/sdk pair style
+//  Device code for acceleration of the lj/spica pair style
 //
 // __________________________________________________________________________
 //    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
@@ -24,7 +24,7 @@ _texture_2d( pos_tex,int4);
 #define pos_tex x_
 #endif
 
-__kernel void k_lj_sdk(const __global numtyp4 *restrict x_,
+__kernel void k_lj_spica(const __global numtyp4 *restrict x_,
                        const __global numtyp4 *restrict lj1,
                        const __global numtyp4 *restrict lj3,
                        const int lj_types,
@@ -91,6 +91,9 @@ __kernel void k_lj_sdk(const __global numtyp4 *restrict x_,
         } else if (lj1[mtype].y == 1) {
           inv2=r2inv*ucl_sqrt(r2inv);
           inv1=inv2*inv2;
+        } else if (lj1[mtype].y == 4) {
+          inv1=r2inv*r2inv*ucl_sqrt(r2inv);
+          inv2=inv1*r2inv;
         } else {
           inv1=r2inv*r2inv*r2inv;
           inv2=inv1;
@@ -119,7 +122,7 @@ __kernel void k_lj_sdk(const __global numtyp4 *restrict x_,
                 ans,engv);
 }
 
-__kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_,
+__kernel void k_lj_spica_fast(const __global numtyp4 *restrict x_,
                             const __global numtyp4 *restrict lj1_in,
                             const __global numtyp4 *restrict lj3_in,
                             const __global numtyp *restrict sp_lj_in,
@@ -192,6 +195,9 @@ __kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_,
         } else if (lj1[mtype].y == (numtyp)1) {
           inv2=r2inv*ucl_sqrt(r2inv);
           inv1=inv2*inv2;
+        } else if (lj1[mtype].y == (numtyp)4) {
+          inv1=r2inv*r2inv*ucl_sqrt(r2inv);
+          inv2=inv1*r2inv;
         } else {
           inv1=r2inv*r2inv*r2inv;
           inv2=inv1;
diff --git a/lib/gpu/lal_lj_sdk.h b/lib/gpu/lal_lj_spica.h
similarity index 95%
rename from lib/gpu/lal_lj_sdk.h
rename to lib/gpu/lal_lj_spica.h
index 043bafdda8..ed6e5ab096 100644
--- a/lib/gpu/lal_lj_sdk.h
+++ b/lib/gpu/lal_lj_spica.h
@@ -1,9 +1,9 @@
 /***************************************************************************
-                                  lj_sdk.h
+                                  lj_spica.h
                              -------------------
                             W. Michael Brown (ORNL)
 
-  Class for acceleration of the lj/sdk pair style
+  Class for acceleration of the lj/spica pair style
 
  __________________________________________________________________________
     This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
@@ -67,7 +67,7 @@ class CGCMM : public BaseAtomic<numtyp, acctyp> {
   bool shared_types;
 
   /// Number of atom types
-  int _sdk_types;
+  int _spica_types;
 
  private:
   bool _allocated;
diff --git a/lib/gpu/lal_lj_sdk_ext.cpp b/lib/gpu/lal_lj_spica_ext.cpp
similarity index 89%
rename from lib/gpu/lal_lj_sdk_ext.cpp
rename to lib/gpu/lal_lj_spica_ext.cpp
index 4497233861..1467c1806a 100644
--- a/lib/gpu/lal_lj_sdk_ext.cpp
+++ b/lib/gpu/lal_lj_spica_ext.cpp
@@ -1,9 +1,9 @@
 /***************************************************************************
-                                  lj_sdk.h
+                                  lj_spica.h
                              -------------------
                             W. Michael Brown (ORNL)
 
-  Functions for LAMMPS access to lj/sdk pair acceleration routines
+  Functions for LAMMPS access to lj/spica pair acceleration routines
 
  __________________________________________________________________________
     This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
@@ -17,7 +17,7 @@
 #include <cassert>
 #include <cmath>
 
-#include "lal_lj_sdk.h"
+#include "lal_lj_spica.h"
 
 using namespace std;
 using namespace LAMMPS_AL;
@@ -27,7 +27,7 @@ static CGCMM<PRECISION,ACC_PRECISION> CMMMF;
 // ---------------------------------------------------------------------------
 // Allocate memory on host and device and copy constants to device
 // ---------------------------------------------------------------------------
-int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types,
+int spica_gpu_init(const int ntypes, double **cutsq, int **cg_types,
                  double **host_lj1, double **host_lj2, double **host_lj3,
                  double **host_lj4, double **offset, double *special_lj,
                  const int inum, const int nall, const int max_nbors,
@@ -42,7 +42,7 @@ int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types,
   int gpu_rank=CMMMF.device->gpu_rank();
   int procs_per_gpu=CMMMF.device->procs_per_gpu();
 
-  CMMMF.device->init_message(screen,"lj/sdk",first_gpu,last_gpu);
+  CMMMF.device->init_message(screen,"lj/spica",first_gpu,last_gpu);
 
   bool message=false;
   if (CMMMF.device->replica_me()==0 && screen)
@@ -89,11 +89,11 @@ int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types,
   return init_ok;
 }
 
-void sdk_gpu_clear() {
+void spica_gpu_clear() {
   CMMMF.clear();
 }
 
-int** sdk_gpu_compute_n(const int ago, const int inum_full,
+int** spica_gpu_compute_n(const int ago, const int inum_full,
                         const int nall, double **host_x, int *host_type,
                         double *sublo, double *subhi, tagint *tag, int **nspecial,
                         tagint **special, const bool eflag, const bool vflag,
@@ -105,7 +105,7 @@ int** sdk_gpu_compute_n(const int ago, const int inum_full,
                        vatom, host_start, ilist, jnum, cpu_time, success);
 }
 
-void sdk_gpu_compute(const int ago, const int inum_full, const int nall,
+void spica_gpu_compute(const int ago, const int inum_full, const int nall,
                      double **host_x, int *host_type, int *ilist, int *numj,
                      int **firstneigh, const bool eflag, const bool vflag,
                      const bool eatom, const bool vatom, int &host_start,
@@ -114,7 +114,7 @@ void sdk_gpu_compute(const int ago, const int inum_full, const int nall,
                 firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
 }
 
-double sdk_gpu_bytes() {
+double spica_gpu_bytes() {
   return CMMMF.host_memory_usage();
 }
 
diff --git a/lib/gpu/lal_lj_sdk_long.cpp b/lib/gpu/lal_lj_spica_long.cpp
similarity index 94%
rename from lib/gpu/lal_lj_sdk_long.cpp
rename to lib/gpu/lal_lj_spica_long.cpp
index d78e8d84da..3a2c6c693a 100644
--- a/lib/gpu/lal_lj_sdk_long.cpp
+++ b/lib/gpu/lal_lj_spica_long.cpp
@@ -1,9 +1,9 @@
 /***************************************************************************
-                               lj_sdk_long.cpp
+                               lj_spica_long.cpp
                              -------------------
                             W. Michael Brown (ORNL)
 
-  Class for acceleration of the lj/sdk/coul/long pair style
+  Class for acceleration of the lj/spica/coul/long pair style
 
  __________________________________________________________________________
     This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
@@ -14,14 +14,14 @@
  ***************************************************************************/
 
 #if defined(USE_OPENCL)
-#include "lj_sdk_long_cl.h"
+#include "lj_spica_long_cl.h"
 #elif defined(USE_CUDART)
-const char *lj_sdk_long=0;
+const char *lj_spica_long=0;
 #else
-#include "lj_sdk_long_cubin.h"
+#include "lj_spica_long_cubin.h"
 #endif
 
-#include "lal_lj_sdk_long.h"
+#include "lal_lj_spica_long.h"
 #include <cassert>
 namespace LAMMPS_AL {
 #define CGCMMLongT CGCMMLong<numtyp, acctyp>
@@ -58,7 +58,7 @@ int CGCMMLongT::init(const int ntypes, double **host_cutsq,
                            const double g_ewald) {
   int success;
   success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
-                            _screen,lj_sdk_long,"k_lj_sdk_long");
+                            _screen,lj_spica_long,"k_lj_spica_long");
   if (success!=0)
     return success;
 
diff --git a/lib/gpu/lal_lj_sdk_long.cu b/lib/gpu/lal_lj_spica_long.cu
similarity index 94%
rename from lib/gpu/lal_lj_sdk_long.cu
rename to lib/gpu/lal_lj_spica_long.cu
index 3972ed2076..12da967f2e 100644
--- a/lib/gpu/lal_lj_sdk_long.cu
+++ b/lib/gpu/lal_lj_spica_long.cu
@@ -1,9 +1,9 @@
 // **************************************************************************
-//                                lj_sdk_long.cu
+//                                lj_spica_long.cu
 //                             -------------------
 //                           W. Michael Brown (ORNL)
 //
-//  Device code for acceleration of the lj/sdk/coul/long pair style
+//  Device code for acceleration of the lj/spica/coul/long pair style
 //
 // __________________________________________________________________________
 //    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
@@ -29,7 +29,7 @@ _texture( q_tex,int2);
 #define q_tex q_
 #endif
 
-__kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_,
+__kernel void k_lj_spica_long(const __global numtyp4 *restrict x_,
                             const __global numtyp4 *restrict lj1,
                             const __global numtyp4 *restrict lj3,
                             const int lj_types,
@@ -107,6 +107,9 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_,
           } else if (lj3[mtype].x == (numtyp)1) {
             inv2=r2inv*ucl_rsqrt(rsq);
             inv1=inv2*inv2;
+          } else if (lj3[mtype].x == (numtyp)4) {
+            inv1=r2inv*r2inv*ucl_rsqrt(rsq);
+            inv2=inv1*r2inv;
           } else {
             inv1=r2inv*r2inv*r2inv;
             inv2=inv1;
@@ -157,7 +160,7 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_,
                   vflag,ans,engv);
 }
 
-__kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_,
+__kernel void k_lj_spica_long_fast(const __global numtyp4 *restrict x_,
                                  const __global numtyp4 *restrict lj1_in,
                                  const __global numtyp4 *restrict lj3_in,
                                  const __global numtyp *restrict sp_lj_in,
@@ -236,6 +239,9 @@ __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_,
           } else if (lj3[mtype].x == (numtyp)1) {
             inv2=r2inv*ucl_rsqrt(rsq);
             inv1=inv2*inv2;
+          } else if (lj3[mtype].x == (numtyp)4) {
+            inv1=r2inv*r2inv*ucl_rsqrt(rsq);
+            inv2=inv1*r2inv;
           } else {
             inv1=r2inv*r2inv*r2inv;
             inv2=inv1;
diff --git a/lib/gpu/lal_lj_sdk_long.h b/lib/gpu/lal_lj_spica_long.h
similarity index 96%
rename from lib/gpu/lal_lj_sdk_long.h
rename to lib/gpu/lal_lj_spica_long.h
index 102b007b59..2b598168c1 100644
--- a/lib/gpu/lal_lj_sdk_long.h
+++ b/lib/gpu/lal_lj_spica_long.h
@@ -1,9 +1,9 @@
 /***************************************************************************
-                                lj_sdk_long.h
+                                lj_spica_long.h
                              -------------------
                             W. Michael Brown (ORNL)
 
-  Class for acceleration of the lj/sdk/coul/long pair style
+  Class for acceleration of the lj/spica/coul/long pair style
 
  __________________________________________________________________________
     This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
diff --git a/lib/gpu/lal_lj_sdk_long_ext.cpp b/lib/gpu/lal_lj_spica_long_ext.cpp
similarity index 90%
rename from lib/gpu/lal_lj_sdk_long_ext.cpp
rename to lib/gpu/lal_lj_spica_long_ext.cpp
index 3170ac8b52..293801391f 100644
--- a/lib/gpu/lal_lj_sdk_long_ext.cpp
+++ b/lib/gpu/lal_lj_spica_long_ext.cpp
@@ -1,9 +1,9 @@
 /***************************************************************************
-                                lj_sdk_long.h
+                                lj_spica_long.h
                              -------------------
                             W. Michael Brown (ORNL)
 
-  Functions for LAMMPS access to lj/sdk/coul/long acceleration functions
+  Functions for LAMMPS access to lj/spica/coul/long acceleration functions
 
  __________________________________________________________________________
     This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
@@ -17,7 +17,7 @@
 #include <cassert>
 #include <cmath>
 
-#include "lal_lj_sdk_long.h"
+#include "lal_lj_spica_long.h"
 
 using namespace std;
 using namespace LAMMPS_AL;
@@ -27,7 +27,7 @@ static CGCMMLong<PRECISION,ACC_PRECISION> CMMLMF;
 // ---------------------------------------------------------------------------
 // Allocate memory on host and device and copy constants to device
 // ---------------------------------------------------------------------------
-int sdkl_gpu_init(const int ntypes, double **cutsq, int **cg_type,
+int spical_gpu_init(const int ntypes, double **cutsq, int **cg_type,
                   double **host_lj1, double **host_lj2, double **host_lj3,
                   double **host_lj4, double **offset, double *special_lj,
                   const int inum, const int nall, const int max_nbors,
@@ -44,7 +44,7 @@ int sdkl_gpu_init(const int ntypes, double **cutsq, int **cg_type,
   int gpu_rank=CMMLMF.device->gpu_rank();
   int procs_per_gpu=CMMLMF.device->procs_per_gpu();
 
-  CMMLMF.device->init_message(screen,"lj/sdk/coul/long",first_gpu,last_gpu);
+  CMMLMF.device->init_message(screen,"lj/spica/coul/long",first_gpu,last_gpu);
 
   bool message=false;
   if (CMMLMF.device->replica_me()==0 && screen)
@@ -93,11 +93,11 @@ int sdkl_gpu_init(const int ntypes, double **cutsq, int **cg_type,
   return init_ok;
 }
 
-void sdkl_gpu_clear() {
+void spical_gpu_clear() {
   CMMLMF.clear();
 }
 
-int** sdkl_gpu_compute_n(const int ago, const int inum_full,
+int** spical_gpu_compute_n(const int ago, const int inum_full,
                          const int nall, double **host_x, int *host_type,
                          double *sublo, double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag,
@@ -111,7 +111,7 @@ int** sdkl_gpu_compute_n(const int ago, const int inum_full,
                         host_q,boxlo,prd);
 }
 
-void sdkl_gpu_compute(const int ago, const int inum_full, const int nall,
+void spical_gpu_compute(const int ago, const int inum_full, const int nall,
                       double **host_x, int *host_type, int *ilist, int *numj,
                       int **firstneigh, const bool eflag, const bool vflag,
                       const bool eatom, const bool vatom, int &host_start,
@@ -122,7 +122,7 @@ void sdkl_gpu_compute(const int ago, const int inum_full, const int nall,
                 host_q,nlocal,boxlo,prd);
 }
 
-double sdkl_gpu_bytes() {
+double spical_gpu_bytes() {
   return CMMLMF.host_memory_usage();
 }
 
diff --git a/lib/gpu/lal_pre_cuda_hip.h b/lib/gpu/lal_pre_cuda_hip.h
index 47a005b998..ec666a2863 100644
--- a/lib/gpu/lal_pre_cuda_hip.h
+++ b/lib/gpu/lal_pre_cuda_hip.h
@@ -30,7 +30,7 @@
 // -------------------------------------------------------------------------
 
 
-#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__)
+#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) || defined(__HIP_PLATFORM_SPIRV__)
 #define CONFIG_ID 303
 #define SIMD_SIZE 64
 #else
@@ -112,7 +112,7 @@
 //                         KERNEL MACROS - TEXTURES
 // -------------------------------------------------------------------------
 
-#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__)
+#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) || defined(__HIP_PLATFORM_SPIRV__)
 #define _texture(name, type)  __device__ type* name
 #define _texture_2d(name, type)  __device__ type* name
 #else
@@ -134,9 +134,12 @@
     int2 qt = tex1Dfetch(q_tex,i);                       \
     ans=__hiloint2double(qt.y, qt.x);                    \
   }
+  #elseif  defined(__HIP_PLATFORM_SPIRV__)
+      #define fetch4(ans,i,pos_tex) tex1Dfetch(&ans, pos_tex, i);
+      #define fetch(ans,i,q_tex) tex1Dfetch(&ans, q_tex,i);
   #else
-  #define fetch4(ans,i,pos_tex) ans=tex1Dfetch(pos_tex, i);
-  #define fetch(ans,i,q_tex) ans=tex1Dfetch(q_tex,i);
+    #define fetch4(ans,i,pos_tex) ans=tex1Dfetch(pos_tex, i);
+    #define fetch(ans,i,q_tex) ans=tex1Dfetch(q_tex,i);
   #endif
 #else
   #define fetch4(ans,i,x) ans=x[i]
@@ -152,7 +155,7 @@
   #define mu_tex mu_
 #endif
 
-#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__)
+#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) || defined(__HIP_PLATFORM_SPIRV__)
 
 #undef fetch4
 #undef fetch
@@ -209,7 +212,7 @@
 #endif
 #endif
 
-#if defined(CUDA_PRE_NINE) || defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__)
+#if defined(CUDA_PRE_NINE) || defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__) || defined(__HIP_PLATFORM_SPIRV__)
 
   #ifdef _SINGLE_SINGLE
     #define shfl_down __shfl_down
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/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
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
diff --git a/lib/linalg/dasum.f b/lib/linalg/dasum.f
index cc5977f770..9a360b5acd 100644
--- a/lib/linalg/dasum.f
+++ b/lib/linalg/dasum.f
@@ -54,8 +54,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level1
 *
 *> \par Further Details:
@@ -71,10 +69,9 @@
 *  =====================================================================
       DOUBLE PRECISION FUNCTION DASUM(N,DX,INCX)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER INCX,N
@@ -128,4 +125,7 @@
       END IF
       DASUM = DTEMP
       RETURN
+*
+*     End of DASUM
+*
       END
diff --git a/lib/linalg/daxpy.f b/lib/linalg/daxpy.f
index cb94fc1e0a..421f7c630b 100644
--- a/lib/linalg/daxpy.f
+++ b/lib/linalg/daxpy.f
@@ -73,8 +73,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level1
 *
 *> \par Further Details:
@@ -89,10 +87,9 @@
 *  =====================================================================
       SUBROUTINE DAXPY(N,DA,DX,INCX,DY,INCY)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION DA
@@ -149,4 +146,7 @@
          END DO
       END IF
       RETURN
+*
+*     End of DAXPY
+*
       END
diff --git a/lib/linalg/dbdsqr.f b/lib/linalg/dbdsqr.f
index 93db95e7a8..c220a5875d 100644
--- a/lib/linalg/dbdsqr.f
+++ b/lib/linalg/dbdsqr.f
@@ -166,7 +166,7 @@
 *>
 *> \param[out] WORK
 *> \verbatim
-*>          WORK is DOUBLE PRECISION array, dimension (4*N)
+*>          WORK is DOUBLE PRECISION array, dimension (4*(N-1))
 *> \endverbatim
 *>
 *> \param[out] INFO
@@ -233,18 +233,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup auxOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DBDSQR( UPLO, N, NCVT, NRU, NCC, D, E, VT, LDVT, U,
      $                   LDU, C, LDC, WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.1) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/dcabs1.f b/lib/linalg/dcabs1.f
index d6d850ed0f..f6212a8595 100644
--- a/lib/linalg/dcabs1.f
+++ b/lib/linalg/dcabs1.f
@@ -40,17 +40,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level1
 *
 *  =====================================================================
       DOUBLE PRECISION FUNCTION DCABS1(Z)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       COMPLEX*16 Z
@@ -63,4 +60,7 @@
 *
       DCABS1 = ABS(DBLE(Z)) + ABS(DIMAG(Z))
       RETURN
+*
+*     End of DCABS1
+*
       END
diff --git a/lib/linalg/dcopy.f b/lib/linalg/dcopy.f
index 27bc08582b..ded46c5ecf 100644
--- a/lib/linalg/dcopy.f
+++ b/lib/linalg/dcopy.f
@@ -66,8 +66,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level1
 *
 *> \par Further Details:
@@ -82,10 +80,9 @@
 *  =====================================================================
       SUBROUTINE DCOPY(N,DX,INCX,DY,INCY)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER INCX,INCY,N
@@ -143,4 +140,7 @@
          END DO
       END IF
       RETURN
+*
+*     End of DCOPY
+*
       END
diff --git a/lib/linalg/ddot.f b/lib/linalg/ddot.f
index 3d18695aab..683a04bd46 100644
--- a/lib/linalg/ddot.f
+++ b/lib/linalg/ddot.f
@@ -66,8 +66,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level1
 *
 *> \par Further Details:
@@ -82,10 +80,9 @@
 *  =====================================================================
       DOUBLE PRECISION FUNCTION DDOT(N,DX,INCX,DY,INCY)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER INCX,INCY,N
@@ -145,4 +142,7 @@
       END IF
       DDOT = DTEMP
       RETURN
+*
+*     End of DDOT
+*
       END
diff --git a/lib/linalg/dgebd2.f b/lib/linalg/dgebd2.f
index 2bec4e29c7..daaa187aff 100644
--- a/lib/linalg/dgebd2.f
+++ b/lib/linalg/dgebd2.f
@@ -132,8 +132,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup doubleGEcomputational
 *
 *> \par Further Details:
@@ -189,10 +187,9 @@
 *  =====================================================================
       SUBROUTINE DGEBD2( M, N, A, LDA, D, E, TAUQ, TAUP, WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.1) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, LDA, M, N
diff --git a/lib/linalg/dgebrd.f b/lib/linalg/dgebrd.f
index 957cf2e539..0f0d1651a7 100644
--- a/lib/linalg/dgebrd.f
+++ b/lib/linalg/dgebrd.f
@@ -147,8 +147,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup doubleGEcomputational
 *
 *> \par Further Details:
@@ -205,10 +203,9 @@
       SUBROUTINE DGEBRD( M, N, A, LDA, D, E, TAUQ, TAUP, WORK, LWORK,
      $                   INFO )
 *
-*  -- LAPACK computational routine (version 3.7.1) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, LDA, LWORK, M, N
@@ -227,8 +224,7 @@
 *     .. Local Scalars ..
       LOGICAL            LQUERY
       INTEGER            I, IINFO, J, LDWRKX, LDWRKY, LWKOPT, MINMN, NB,
-     $                   NBMIN, NX
-      DOUBLE PRECISION   WS
+     $                   NBMIN, NX, WS
 *     ..
 *     .. External Subroutines ..
       EXTERNAL           DGEBD2, DGEMM, DLABRD, XERBLA
diff --git a/lib/linalg/dgecon.f b/lib/linalg/dgecon.f
index be20bbcd2a..aa10dee9a2 100644
--- a/lib/linalg/dgecon.f
+++ b/lib/linalg/dgecon.f
@@ -116,18 +116,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleGEcomputational
 *
 *  =====================================================================
       SUBROUTINE DGECON( NORM, N, A, LDA, ANORM, RCOND, WORK, IWORK,
      $                   INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          NORM
diff --git a/lib/linalg/dgelq2.f b/lib/linalg/dgelq2.f
index 04aa57fc19..9915c57d47 100644
--- a/lib/linalg/dgelq2.f
+++ b/lib/linalg/dgelq2.f
@@ -33,8 +33,16 @@
 *>
 *> \verbatim
 *>
-*> DGELQ2 computes an LQ factorization of a real m by n matrix A:
-*> A = L * Q.
+*> DGELQ2 computes an LQ factorization of a real m-by-n matrix A:
+*>
+*>    A = ( L 0 ) *  Q
+*>
+*> where:
+*>
+*>    Q is a n-by-n orthogonal matrix;
+*>    L is a lower-triangular m-by-m matrix;
+*>    0 is a m-by-(n-m) zero matrix, if m < n.
+*>
 *> \endverbatim
 *
 *  Arguments:
@@ -96,8 +104,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleGEcomputational
 *
 *> \par Further Details:
@@ -121,10 +127,9 @@
 *  =====================================================================
       SUBROUTINE DGELQ2( M, N, A, LDA, TAU, WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, LDA, M, N
diff --git a/lib/linalg/dgelqf.f b/lib/linalg/dgelqf.f
index 834c47168f..ed3372f965 100644
--- a/lib/linalg/dgelqf.f
+++ b/lib/linalg/dgelqf.f
@@ -34,7 +34,15 @@
 *> \verbatim
 *>
 *> DGELQF computes an LQ factorization of a real M-by-N matrix A:
-*> A = L * Q.
+*>
+*>    A = ( L 0 ) *  Q
+*>
+*> where:
+*>
+*>    Q is a N-by-N orthogonal matrix;
+*>    L is a lower-triangular M-by-M matrix;
+*>    0 is a M-by-(N-M) zero matrix, if M < N.
+*>
 *> \endverbatim
 *
 *  Arguments:
@@ -110,8 +118,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleGEcomputational
 *
 *> \par Further Details:
@@ -135,10 +141,9 @@
 *  =====================================================================
       SUBROUTINE DGELQF( M, N, A, LDA, TAU, WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, LDA, LWORK, M, N
diff --git a/lib/linalg/dgelsd.f b/lib/linalg/dgelsd.f
index f2cfd63376..b3b3d8b2d3 100644
--- a/lib/linalg/dgelsd.f
+++ b/lib/linalg/dgelsd.f
@@ -194,8 +194,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup doubleGEsolve
 *
 *> \par Contributors:
@@ -209,10 +207,9 @@
       SUBROUTINE DGELSD( M, N, NRHS, A, LDA, B, LDB, S, RCOND, RANK,
      $                   WORK, LWORK, IWORK, INFO )
 *
-*  -- LAPACK driver routine (version 3.7.1) --
+*  -- LAPACK driver routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, LDA, LDB, LWORK, M, N, NRHS, RANK
diff --git a/lib/linalg/dgelss.f b/lib/linalg/dgelss.f
index 674a7ba784..8ed703fcf2 100644
--- a/lib/linalg/dgelss.f
+++ b/lib/linalg/dgelss.f
@@ -164,18 +164,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleGEsolve
 *
 *  =====================================================================
       SUBROUTINE DGELSS( M, N, NRHS, A, LDA, B, LDB, S, RCOND, RANK,
      $                   WORK, LWORK, INFO )
 *
-*  -- LAPACK driver routine (version 3.7.0) --
+*  -- LAPACK driver routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, LDA, LDB, LWORK, M, N, NRHS, RANK
diff --git a/lib/linalg/dgemm.f b/lib/linalg/dgemm.f
index 3a60ca4e73..8c1b4f2066 100644
--- a/lib/linalg/dgemm.f
+++ b/lib/linalg/dgemm.f
@@ -166,8 +166,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level3
 *
 *> \par Further Details:
@@ -187,10 +185,9 @@
 *  =====================================================================
       SUBROUTINE DGEMM(TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
 *
-*  -- Reference BLAS level3 routine (version 3.7.0) --
+*  -- Reference BLAS level3 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION ALPHA,BETA
@@ -215,7 +212,7 @@
 *     ..
 *     .. Local Scalars ..
       DOUBLE PRECISION TEMP
-      INTEGER I,INFO,J,L,NCOLA,NROWA,NROWB
+      INTEGER I,INFO,J,L,NROWA,NROWB
       LOGICAL NOTA,NOTB
 *     ..
 *     .. Parameters ..
@@ -224,17 +221,15 @@
 *     ..
 *
 *     Set  NOTA  and  NOTB  as  true if  A  and  B  respectively are not
-*     transposed and set  NROWA, NCOLA and  NROWB  as the number of rows
-*     and  columns of  A  and the  number of  rows  of  B  respectively.
+*     transposed and set  NROWA and NROWB  as the number of rows of  A
+*     and  B  respectively.
 *
       NOTA = LSAME(TRANSA,'N')
       NOTB = LSAME(TRANSB,'N')
       IF (NOTA) THEN
           NROWA = M
-          NCOLA = K
       ELSE
           NROWA = K
-          NCOLA = M
       END IF
       IF (NOTB) THEN
           NROWB = K
@@ -379,6 +374,6 @@
 *
       RETURN
 *
-*     End of DGEMM .
+*     End of DGEMM
 *
       END
diff --git a/lib/linalg/dgemv.f b/lib/linalg/dgemv.f
index 08e395b1cd..6625509b3a 100644
--- a/lib/linalg/dgemv.f
+++ b/lib/linalg/dgemv.f
@@ -134,8 +134,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level2
 *
 *> \par Further Details:
@@ -156,10 +154,9 @@
 *  =====================================================================
       SUBROUTINE DGEMV(TRANS,M,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
 *
-*  -- Reference BLAS level2 routine (version 3.7.0) --
+*  -- Reference BLAS level2 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION ALPHA,BETA
@@ -325,6 +322,6 @@
 *
       RETURN
 *
-*     End of DGEMV .
+*     End of DGEMV
 *
       END
diff --git a/lib/linalg/dgeqr2.f b/lib/linalg/dgeqr2.f
index c1e91e9bde..5791b3a915 100644
--- a/lib/linalg/dgeqr2.f
+++ b/lib/linalg/dgeqr2.f
@@ -33,8 +33,17 @@
 *>
 *> \verbatim
 *>
-*> DGEQR2 computes a QR factorization of a real m by n matrix A:
-*> A = Q * R.
+*> DGEQR2 computes a QR factorization of a real m-by-n matrix A:
+*>
+*>    A = Q * ( R ),
+*>            ( 0 )
+*>
+*> where:
+*>
+*>    Q is a m-by-m orthogonal matrix;
+*>    R is an upper-triangular n-by-n matrix;
+*>    0 is a (m-n)-by-n zero matrix, if m > n.
+*>
 *> \endverbatim
 *
 *  Arguments:
@@ -96,8 +105,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleGEcomputational
 *
 *> \par Further Details:
@@ -121,10 +128,9 @@
 *  =====================================================================
       SUBROUTINE DGEQR2( M, N, A, LDA, TAU, WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, LDA, M, N
diff --git a/lib/linalg/dgeqrf.f b/lib/linalg/dgeqrf.f
index 83d7d8dd71..705e939286 100644
--- a/lib/linalg/dgeqrf.f
+++ b/lib/linalg/dgeqrf.f
@@ -34,7 +34,16 @@
 *> \verbatim
 *>
 *> DGEQRF computes a QR factorization of a real M-by-N matrix A:
-*> A = Q * R.
+*>
+*>    A = Q * ( R ),
+*>            ( 0 )
+*>
+*> where:
+*>
+*>    Q is a M-by-M orthogonal matrix;
+*>    R is an upper-triangular N-by-N matrix;
+*>    0 is a (M-N)-by-N zero matrix, if M > N.
+*>
 *> \endverbatim
 *
 *  Arguments:
@@ -86,7 +95,8 @@
 *> \param[in] LWORK
 *> \verbatim
 *>          LWORK is INTEGER
-*>          The dimension of the array WORK.  LWORK >= max(1,N).
+*>          The dimension of the array WORK.
+*>          LWORK >= 1, if MIN(M,N) = 0, and LWORK >= N, otherwise.
 *>          For optimum performance LWORK >= N*NB, where NB is
 *>          the optimal blocksize.
 *>
@@ -111,8 +121,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleGEcomputational
 *
 *> \par Further Details:
@@ -136,10 +144,9 @@
 *  =====================================================================
       SUBROUTINE DGEQRF( M, N, A, LDA, TAU, WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, LDA, LWORK, M, N
@@ -169,10 +176,9 @@
 *
 *     Test the input arguments
 *
+      K = MIN( M, N )
       INFO = 0
       NB = ILAENV( 1, 'DGEQRF', ' ', M, N, -1, -1 )
-      LWKOPT = N*NB
-      WORK( 1 ) = LWKOPT
       LQUERY = ( LWORK.EQ.-1 )
       IF( M.LT.0 ) THEN
          INFO = -1
@@ -180,19 +186,25 @@
          INFO = -2
       ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
          INFO = -4
-      ELSE IF( LWORK.LT.MAX( 1, N ) .AND. .NOT.LQUERY ) THEN
-         INFO = -7
+      ELSE IF( .NOT.LQUERY ) THEN
+         IF( LWORK.LE.0 .OR. ( M.GT.0 .AND. LWORK.LT.MAX( 1, N ) ) )
+     $      INFO = -7
       END IF
       IF( INFO.NE.0 ) THEN
          CALL XERBLA( 'DGEQRF', -INFO )
          RETURN
       ELSE IF( LQUERY ) THEN
+         IF( K.EQ.0 ) THEN
+            LWKOPT = 1
+         ELSE
+            LWKOPT = N*NB
+         END IF
+         WORK( 1 ) = LWKOPT
          RETURN
       END IF
 *
 *     Quick return if possible
 *
-      K = MIN( M, N )
       IF( K.EQ.0 ) THEN
          WORK( 1 ) = 1
          RETURN
diff --git a/lib/linalg/dger.f b/lib/linalg/dger.f
index bdc8ef4349..8c19cb4e41 100644
--- a/lib/linalg/dger.f
+++ b/lib/linalg/dger.f
@@ -109,8 +109,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level2
 *
 *> \par Further Details:
@@ -130,10 +128,9 @@
 *  =====================================================================
       SUBROUTINE DGER(M,N,ALPHA,X,INCX,Y,INCY,A,LDA)
 *
-*  -- Reference BLAS level2 routine (version 3.7.0) --
+*  -- Reference BLAS level2 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION ALPHA
@@ -222,6 +219,6 @@
 *
       RETURN
 *
-*     End of DGER  .
+*     End of DGER
 *
       END
diff --git a/lib/linalg/dgesv.f b/lib/linalg/dgesv.f
index 23999e167f..3609c52f47 100644
--- a/lib/linalg/dgesv.f
+++ b/lib/linalg/dgesv.f
@@ -115,17 +115,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleGEsolve
 *
 *  =====================================================================
       SUBROUTINE DGESV( N, NRHS, A, LDA, IPIV, B, LDB, INFO )
 *
-*  -- LAPACK driver routine (version 3.7.0) --
+*  -- LAPACK driver routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, LDA, LDB, N, NRHS
diff --git a/lib/linalg/dgesvd.f b/lib/linalg/dgesvd.f
index ddf0bd5c2d..7cc8b35129 100644
--- a/lib/linalg/dgesvd.f
+++ b/lib/linalg/dgesvd.f
@@ -203,18 +203,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date April 2012
-*
 *> \ingroup doubleGEsing
 *
 *  =====================================================================
       SUBROUTINE DGESVD( JOBU, JOBVT, M, N, A, LDA, S, U, LDU,
      $                   VT, LDVT, WORK, LWORK, INFO )
 *
-*  -- LAPACK driver routine (version 3.7.0) --
+*  -- LAPACK driver routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     April 2012
 *
 *     .. Scalar Arguments ..
       CHARACTER          JOBU, JOBVT
diff --git a/lib/linalg/dgetf2.f b/lib/linalg/dgetf2.f
index 5458a5f3eb..fc1587842e 100644
--- a/lib/linalg/dgetf2.f
+++ b/lib/linalg/dgetf2.f
@@ -101,17 +101,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleGEcomputational
 *
 *  =====================================================================
       SUBROUTINE DGETF2( M, N, A, LDA, IPIV, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, LDA, M, N
diff --git a/lib/linalg/dgetrf.f b/lib/linalg/dgetrf.f
index 9a340b60f3..73d0f3601a 100644
--- a/lib/linalg/dgetrf.f
+++ b/lib/linalg/dgetrf.f
@@ -101,17 +101,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleGEcomputational
 *
 *  =====================================================================
       SUBROUTINE DGETRF( M, N, A, LDA, IPIV, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, LDA, M, N
diff --git a/lib/linalg/dgetrf2.f b/lib/linalg/dgetrf2.f
index 77948d2305..40af0793dd 100644
--- a/lib/linalg/dgetrf2.f
+++ b/lib/linalg/dgetrf2.f
@@ -106,17 +106,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2016
-*
 *> \ingroup doubleGEcomputational
 *
 *  =====================================================================
       RECURSIVE SUBROUTINE DGETRF2( M, N, A, LDA, IPIV, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, LDA, M, N
diff --git a/lib/linalg/dgetri.f b/lib/linalg/dgetri.f
index 9d8cf2ad3e..92ef90c186 100644
--- a/lib/linalg/dgetri.f
+++ b/lib/linalg/dgetri.f
@@ -107,17 +107,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleGEcomputational
 *
 *  =====================================================================
       SUBROUTINE DGETRI( N, A, LDA, IPIV, WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, LDA, LWORK, N
diff --git a/lib/linalg/dgetrs.f b/lib/linalg/dgetrs.f
index 7ac727776e..d3464f685a 100644
--- a/lib/linalg/dgetrs.f
+++ b/lib/linalg/dgetrs.f
@@ -114,17 +114,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleGEcomputational
 *
 *  =====================================================================
       SUBROUTINE DGETRS( TRANS, N, NRHS, A, LDA, IPIV, B, LDB, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          TRANS
diff --git a/lib/linalg/disnan.f b/lib/linalg/disnan.f
index a565ed36d4..e621b2589c 100644
--- a/lib/linalg/disnan.f
+++ b/lib/linalg/disnan.f
@@ -52,17 +52,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup OTHERauxiliary
 *
 *  =====================================================================
       LOGICAL FUNCTION DISNAN( DIN )
 *
-*  -- LAPACK auxiliary routine (version 3.7.1) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION, INTENT(IN) :: DIN
diff --git a/lib/linalg/dlabad.f b/lib/linalg/dlabad.f
index 01b8158f66..95b35e53b8 100644
--- a/lib/linalg/dlabad.f
+++ b/lib/linalg/dlabad.f
@@ -67,17 +67,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE DLABAD( SMALL, LARGE )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION   LARGE, SMALL
diff --git a/lib/linalg/dlabrd.f b/lib/linalg/dlabrd.f
index b5e734dc7c..86dfc10c7c 100644
--- a/lib/linalg/dlabrd.f
+++ b/lib/linalg/dlabrd.f
@@ -156,8 +156,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup doubleOTHERauxiliary
 *
 *> \par Further Details:
@@ -210,10 +208,9 @@
       SUBROUTINE DLABRD( M, N, NB, A, LDA, D, E, TAUQ, TAUP, X, LDX, Y,
      $                   LDY )
 *
-*  -- LAPACK auxiliary routine (version 3.7.1) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       INTEGER            LDA, LDX, LDY, M, N, NB
diff --git a/lib/linalg/dlacn2.f b/lib/linalg/dlacn2.f
index 952854043a..ee2e7ca266 100644
--- a/lib/linalg/dlacn2.f
+++ b/lib/linalg/dlacn2.f
@@ -101,8 +101,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERauxiliary
 *
 *> \par Further Details:
@@ -136,10 +134,9 @@
 *  =====================================================================
       SUBROUTINE DLACN2( N, V, X, ISGN, EST, KASE, ISAVE )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            KASE, N
@@ -160,7 +157,7 @@
 *     ..
 *     .. Local Scalars ..
       INTEGER            I, JLAST
-      DOUBLE PRECISION   ALTSGN, ESTOLD, TEMP
+      DOUBLE PRECISION   ALTSGN, ESTOLD, TEMP, XS
 *     ..
 *     .. External Functions ..
       INTEGER            IDAMAX
@@ -171,7 +168,7 @@
       EXTERNAL           DCOPY
 *     ..
 *     .. Intrinsic Functions ..
-      INTRINSIC          ABS, DBLE, NINT, SIGN
+      INTRINSIC          ABS, DBLE, NINT
 *     ..
 *     .. Executable Statements ..
 *
@@ -199,7 +196,11 @@
       EST = DASUM( N, X, 1 )
 *
       DO 30 I = 1, N
-         X( I ) = SIGN( ONE, X( I ) )
+         IF( X(I).GE.ZERO ) THEN
+            X(I) = ONE
+         ELSE
+            X(I) = -ONE
+         END IF
          ISGN( I ) = NINT( X( I ) )
    30 CONTINUE
       KASE = 2
@@ -232,7 +233,12 @@
       ESTOLD = EST
       EST = DASUM( N, V, 1 )
       DO 80 I = 1, N
-         IF( NINT( SIGN( ONE, X( I ) ) ).NE.ISGN( I ) )
+         IF( X(I).GE.ZERO ) THEN
+            XS = ONE
+         ELSE
+            XS = -ONE
+         END IF
+         IF( NINT( XS ).NE.ISGN( I ) )
      $      GO TO 90
    80 CONTINUE
 *     REPEATED SIGN VECTOR DETECTED, HENCE ALGORITHM HAS CONVERGED.
@@ -244,7 +250,11 @@
      $   GO TO 120
 *
       DO 100 I = 1, N
-         X( I ) = SIGN( ONE, X( I ) )
+         IF( X(I).GE.ZERO ) THEN
+            X(I) = ONE
+         ELSE
+            X(I) = -ONE
+         END IF
          ISGN( I ) = NINT( X( I ) )
   100 CONTINUE
       KASE = 2
diff --git a/lib/linalg/dlacpy.f b/lib/linalg/dlacpy.f
index d1c396724a..917aa1e2a2 100644
--- a/lib/linalg/dlacpy.f
+++ b/lib/linalg/dlacpy.f
@@ -96,17 +96,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE DLACPY( UPLO, M, N, A, LDA, B, LDB )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/dladiv.f b/lib/linalg/dladiv.f
index dd8110adf2..4265618fed 100644
--- a/lib/linalg/dladiv.f
+++ b/lib/linalg/dladiv.f
@@ -84,17 +84,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date January 2013
-*
 *> \ingroup doubleOTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE DLADIV( A, B, C, D, P, Q )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     January 2013
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION   A, B, C, D, P, Q
@@ -178,10 +175,9 @@
 
       SUBROUTINE DLADIV1( A, B, C, D, P, Q )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     January 2013
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION   A, B, C, D, P, Q
@@ -218,10 +214,9 @@
 
       DOUBLE PRECISION FUNCTION DLADIV2( A, B, C, D, R, T )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     January 2013
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION   A, B, C, D, R, T
@@ -251,6 +246,6 @@
 *
       RETURN
 *
-*     End of DLADIV12
+*     End of DLADIV2
 *
       END
diff --git a/lib/linalg/dlae2.f b/lib/linalg/dlae2.f
index ed77ff6dfe..a0e3971b41 100644
--- a/lib/linalg/dlae2.f
+++ b/lib/linalg/dlae2.f
@@ -78,8 +78,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *> \par Further Details:
@@ -102,10 +100,9 @@
 *  =====================================================================
       SUBROUTINE DLAE2( A, B, C, RT1, RT2 )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION   A, B, C, RT1, RT2
diff --git a/lib/linalg/dlaed0.f b/lib/linalg/dlaed0.f
index 4e92da98ea..fe3b6249e9 100644
--- a/lib/linalg/dlaed0.f
+++ b/lib/linalg/dlaed0.f
@@ -1,4 +1,4 @@
-*> \brief \b DLAED0 used by sstedc. Computes all eigenvalues and corresponding eigenvectors of an unreduced symmetric tridiagonal matrix using the divide and conquer method.
+*> \brief \b DLAED0 used by DSTEDC. Computes all eigenvalues and corresponding eigenvectors of an unreduced symmetric tridiagonal matrix using the divide and conquer method.
 *
 *  =========== DOCUMENTATION ===========
 *
@@ -158,8 +158,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *> \par Contributors:
@@ -172,10 +170,9 @@
       SUBROUTINE DLAED0( ICOMPQ, QSIZ, N, D, E, Q, LDQ, QSTORE, LDQS,
      $                   WORK, IWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            ICOMPQ, INFO, LDQ, LDQS, N, QSIZ
diff --git a/lib/linalg/dlaed1.f b/lib/linalg/dlaed1.f
index 30e71fa241..3718139c14 100644
--- a/lib/linalg/dlaed1.f
+++ b/lib/linalg/dlaed1.f
@@ -1,4 +1,4 @@
-*> \brief \b DLAED1 used by sstedc. Computes the updated eigensystem of a diagonal matrix after modification by a rank-one symmetric matrix. Used when the original matrix is tridiagonal.
+*> \brief \b DLAED1 used by DSTEDC. Computes the updated eigensystem of a diagonal matrix after modification by a rank-one symmetric matrix. Used when the original matrix is tridiagonal.
 *
 *  =========== DOCUMENTATION ===========
 *
@@ -148,8 +148,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *> \par Contributors:
@@ -163,10 +161,9 @@
       SUBROUTINE DLAED1( N, D, Q, LDQ, INDXQ, RHO, CUTPNT, WORK, IWORK,
      $                   INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            CUTPNT, INFO, LDQ, N
diff --git a/lib/linalg/dlaed2.f b/lib/linalg/dlaed2.f
index fbcc87a880..9b1f1e0930 100644
--- a/lib/linalg/dlaed2.f
+++ b/lib/linalg/dlaed2.f
@@ -1,4 +1,4 @@
-*> \brief \b DLAED2 used by sstedc. Merges eigenvalues and deflates secular equation. Used when the original matrix is tridiagonal.
+*> \brief \b DLAED2 used by DSTEDC. Merges eigenvalues and deflates secular equation. Used when the original matrix is tridiagonal.
 *
 *  =========== DOCUMENTATION ===========
 *
@@ -197,8 +197,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *> \par Contributors:
@@ -212,10 +210,9 @@
       SUBROUTINE DLAED2( K, N, N1, D, Q, LDQ, INDXQ, RHO, Z, DLAMDA, W,
      $                   Q2, INDX, INDXC, INDXP, COLTYP, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, K, LDQ, N, N1
diff --git a/lib/linalg/dlaed3.f b/lib/linalg/dlaed3.f
index d200fc0a22..c58944e604 100644
--- a/lib/linalg/dlaed3.f
+++ b/lib/linalg/dlaed3.f
@@ -1,4 +1,4 @@
-*> \brief \b DLAED3 used by sstedc. Finds the roots of the secular equation and updates the eigenvectors. Used when the original matrix is tridiagonal.
+*> \brief \b DLAED3 used by DSTEDC. Finds the roots of the secular equation and updates the eigenvectors. Used when the original matrix is tridiagonal.
 *
 *  =========== DOCUMENTATION ===========
 *
@@ -170,8 +170,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup auxOTHERcomputational
 *
 *> \par Contributors:
@@ -185,10 +183,9 @@
       SUBROUTINE DLAED3( K, N, N1, D, Q, LDQ, RHO, DLAMDA, Q2, INDX,
      $                   CTOT, W, S, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.1) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, K, LDQ, N, N1
diff --git a/lib/linalg/dlaed4.f b/lib/linalg/dlaed4.f
index e7dc839df5..3ee3ef920f 100644
--- a/lib/linalg/dlaed4.f
+++ b/lib/linalg/dlaed4.f
@@ -1,4 +1,4 @@
-*> \brief \b DLAED4 used by sstedc. Finds a single root of the secular equation.
+*> \brief \b DLAED4 used by DSTEDC. Finds a single root of the secular equation.
 *
 *  =========== DOCUMENTATION ===========
 *
@@ -82,7 +82,7 @@
 *> \param[out] DELTA
 *> \verbatim
 *>          DELTA is DOUBLE PRECISION array, dimension (N)
-*>         If N .GT. 2, DELTA contains (D(j) - lambda_I) in its  j-th
+*>         If N > 2, DELTA contains (D(j) - lambda_I) in its  j-th
 *>         component.  If N = 1, then DELTA(1) = 1. If N = 2, see DLAED5
 *>         for detail. The vector DELTA contains the information necessary
 *>         to construct the eigenvectors by DLAED3 and DLAED9.
@@ -132,8 +132,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *> \par Contributors:
@@ -145,10 +143,9 @@
 *  =====================================================================
       SUBROUTINE DLAED4( N, I, D, Z, DELTA, RHO, DLAM, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            I, INFO, N
diff --git a/lib/linalg/dlaed5.f b/lib/linalg/dlaed5.f
index 3ea9e401cf..d9e977e6b7 100644
--- a/lib/linalg/dlaed5.f
+++ b/lib/linalg/dlaed5.f
@@ -1,4 +1,4 @@
-*> \brief \b DLAED5 used by sstedc. Solves the 2-by-2 secular equation.
+*> \brief \b DLAED5 used by DSTEDC. Solves the 2-by-2 secular equation.
 *
 *  =========== DOCUMENTATION ===========
 *
@@ -95,8 +95,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *> \par Contributors:
@@ -108,10 +106,9 @@
 *  =====================================================================
       SUBROUTINE DLAED5( I, D, Z, DELTA, RHO, DLAM )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            I
@@ -184,6 +181,6 @@
       END IF
       RETURN
 *
-*     End OF DLAED5
+*     End of DLAED5
 *
       END
diff --git a/lib/linalg/dlaed6.f b/lib/linalg/dlaed6.f
index daa8db39e4..a0c0364e56 100644
--- a/lib/linalg/dlaed6.f
+++ b/lib/linalg/dlaed6.f
@@ -1,4 +1,4 @@
-*> \brief \b DLAED6 used by sstedc. Computes one Newton step in solution of the secular equation.
+*> \brief \b DLAED6 used by DSTEDC. Computes one Newton step in solution of the secular equation.
 *
 *  =========== DOCUMENTATION ===========
 *
@@ -115,8 +115,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *> \par Further Details:
@@ -140,10 +138,9 @@
 *  =====================================================================
       SUBROUTINE DLAED6( KNITER, ORGATI, RHO, D, Z, FINIT, TAU, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       LOGICAL            ORGATI
diff --git a/lib/linalg/dlaed7.f b/lib/linalg/dlaed7.f
index 9c528added..d968c56752 100644
--- a/lib/linalg/dlaed7.f
+++ b/lib/linalg/dlaed7.f
@@ -1,4 +1,4 @@
-*> \brief \b DLAED7 used by sstedc. Computes the updated eigensystem of a diagonal matrix after modification by a rank-one symmetric matrix. Used when the original matrix is dense.
+*> \brief \b DLAED7 used by DSTEDC. Computes the updated eigensystem of a diagonal matrix after modification by a rank-one symmetric matrix. Used when the original matrix is dense.
 *
 *  =========== DOCUMENTATION ===========
 *
@@ -244,8 +244,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *> \par Contributors:
@@ -260,10 +258,9 @@
      $                   PERM, GIVPTR, GIVCOL, GIVNUM, WORK, IWORK,
      $                   INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            CURLVL, CURPBM, CUTPNT, ICOMPQ, INFO, LDQ, N,
diff --git a/lib/linalg/dlaed8.f b/lib/linalg/dlaed8.f
index f64679dc05..3631fb4566 100644
--- a/lib/linalg/dlaed8.f
+++ b/lib/linalg/dlaed8.f
@@ -1,4 +1,4 @@
-*> \brief \b DLAED8 used by sstedc. Merges eigenvalues and deflates secular equation. Used when the original matrix is dense.
+*> \brief \b DLAED8 used by DSTEDC. Merges eigenvalues and deflates secular equation. Used when the original matrix is dense.
 *
 *  =========== DOCUMENTATION ===========
 *
@@ -228,8 +228,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *> \par Contributors:
@@ -243,10 +241,9 @@
      $                   CUTPNT, Z, DLAMDA, Q2, LDQ2, W, PERM, GIVPTR,
      $                   GIVCOL, GIVNUM, INDXP, INDX, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            CUTPNT, GIVPTR, ICOMPQ, INFO, K, LDQ, LDQ2, N,
diff --git a/lib/linalg/dlaed9.f b/lib/linalg/dlaed9.f
index d3be22502a..b88cdd9077 100644
--- a/lib/linalg/dlaed9.f
+++ b/lib/linalg/dlaed9.f
@@ -1,4 +1,4 @@
-*> \brief \b DLAED9 used by sstedc. Finds the roots of the secular equation and updates the eigenvectors. Used when the original matrix is dense.
+*> \brief \b DLAED9 used by DSTEDC. Finds the roots of the secular equation and updates the eigenvectors. Used when the original matrix is dense.
 *
 *  =========== DOCUMENTATION ===========
 *
@@ -142,8 +142,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *> \par Contributors:
@@ -156,10 +154,9 @@
       SUBROUTINE DLAED9( K, KSTART, KSTOP, N, D, Q, LDQ, RHO, DLAMDA, W,
      $                   S, LDS, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, K, KSTART, KSTOP, LDQ, LDS, N
diff --git a/lib/linalg/dlaeda.f b/lib/linalg/dlaeda.f
index 4ca08a0879..8864fd7f2a 100644
--- a/lib/linalg/dlaeda.f
+++ b/lib/linalg/dlaeda.f
@@ -1,4 +1,4 @@
-*> \brief \b DLAEDA used by sstedc. Computes the Z vector determining the rank-one modification of the diagonal matrix. Used when the original matrix is dense.
+*> \brief \b DLAEDA used by DSTEDC. Computes the Z vector determining the rank-one modification of the diagonal matrix. Used when the original matrix is dense.
 *
 *  =========== DOCUMENTATION ===========
 *
@@ -152,8 +152,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *> \par Contributors:
@@ -166,10 +164,9 @@
       SUBROUTINE DLAEDA( N, TLVLS, CURLVL, CURPBM, PRMPTR, PERM, GIVPTR,
      $                   GIVCOL, GIVNUM, Q, QPTR, Z, ZTEMP, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            CURLVL, CURPBM, INFO, N, TLVLS
diff --git a/lib/linalg/dlaev2.f b/lib/linalg/dlaev2.f
index 4906f1a20c..9e29991a6d 100644
--- a/lib/linalg/dlaev2.f
+++ b/lib/linalg/dlaev2.f
@@ -94,8 +94,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *> \par Further Details:
@@ -120,10 +118,9 @@
 *  =====================================================================
       SUBROUTINE DLAEV2( A, B, C, RT1, RT2, CS1, SN1 )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION   A, B, C, CS1, RT1, RT2, SN1
diff --git a/lib/linalg/dlaisnan.f b/lib/linalg/dlaisnan.f
index c2e87d88a0..2caf5fb1d0 100644
--- a/lib/linalg/dlaisnan.f
+++ b/lib/linalg/dlaisnan.f
@@ -67,17 +67,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup OTHERauxiliary
 *
 *  =====================================================================
       LOGICAL FUNCTION DLAISNAN( DIN1, DIN2 )
 *
-*  -- LAPACK auxiliary routine (version 3.7.1) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION, INTENT(IN) :: DIN1, DIN2
diff --git a/lib/linalg/dlals0.f b/lib/linalg/dlals0.f
index d4cff166d6..cfca222806 100644
--- a/lib/linalg/dlals0.f
+++ b/lib/linalg/dlals0.f
@@ -252,8 +252,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *> \par Contributors:
@@ -268,10 +266,9 @@
      $                   PERM, GIVPTR, GIVCOL, LDGCOL, GIVNUM, LDGNUM,
      $                   POLES, DIFL, DIFR, Z, K, C, S, WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            GIVPTR, ICOMPQ, INFO, K, LDB, LDBX, LDGCOL,
diff --git a/lib/linalg/dlalsa.f b/lib/linalg/dlalsa.f
index 478ee24b0e..da8e0fa175 100644
--- a/lib/linalg/dlalsa.f
+++ b/lib/linalg/dlalsa.f
@@ -43,7 +43,7 @@
 *>
 *> \verbatim
 *>
-*> DLALSA is an intermediate step in solving the least squares problem
+*> DLALSA is an itermediate step in solving the least squares problem
 *> by computing the SVD of the coefficient matrix in compact form (The
 *> singular vectors are computed as products of simple orthorgonal
 *> matrices.).
@@ -250,8 +250,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup doubleOTHERcomputational
 *
 *> \par Contributors:
@@ -267,10 +265,9 @@
      $                   GIVCOL, LDGCOL, PERM, GIVNUM, C, S, WORK,
      $                   IWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.1) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       INTEGER            ICOMPQ, INFO, LDB, LDBX, LDGCOL, LDU, N, NRHS,
diff --git a/lib/linalg/dlalsd.f b/lib/linalg/dlalsd.f
index 510e0455a6..d22c45dc6e 100644
--- a/lib/linalg/dlalsd.f
+++ b/lib/linalg/dlalsd.f
@@ -164,8 +164,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *> \par Contributors:
@@ -179,10 +177,9 @@
       SUBROUTINE DLALSD( UPLO, SMLSIZ, N, NRHS, D, E, B, LDB, RCOND,
      $                   RANK, WORK, IWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/dlamrg.f b/lib/linalg/dlamrg.f
index de19508e45..80bd354b97 100644
--- a/lib/linalg/dlamrg.f
+++ b/lib/linalg/dlamrg.f
@@ -92,17 +92,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DLAMRG( N1, N2, A, DTRD1, DTRD2, INDEX )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            DTRD1, DTRD2, N1, N2
diff --git a/lib/linalg/dlange.f b/lib/linalg/dlange.f
index 9dbf45e818..9d214cb542 100644
--- a/lib/linalg/dlange.f
+++ b/lib/linalg/dlange.f
@@ -107,17 +107,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleGEauxiliary
 *
 *  =====================================================================
       DOUBLE PRECISION FUNCTION DLANGE( NORM, M, N, A, LDA, WORK )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          NORM
diff --git a/lib/linalg/dlanst.f b/lib/linalg/dlanst.f
index e952e2dd21..c5bc7ea038 100644
--- a/lib/linalg/dlanst.f
+++ b/lib/linalg/dlanst.f
@@ -93,17 +93,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *  =====================================================================
       DOUBLE PRECISION FUNCTION DLANST( NORM, N, D, E )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          NORM
diff --git a/lib/linalg/dlansy.f b/lib/linalg/dlansy.f
index 2372fce0a8..949c5535a2 100644
--- a/lib/linalg/dlansy.f
+++ b/lib/linalg/dlansy.f
@@ -115,17 +115,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleSYauxiliary
 *
 *  =====================================================================
       DOUBLE PRECISION FUNCTION DLANSY( NORM, UPLO, N, A, LDA, WORK )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          NORM, UPLO
diff --git a/lib/linalg/dlapy2.f b/lib/linalg/dlapy2.f
index bc01829a24..1f63193bb7 100644
--- a/lib/linalg/dlapy2.f
+++ b/lib/linalg/dlapy2.f
@@ -31,7 +31,7 @@
 *> \verbatim
 *>
 *> DLAPY2 returns sqrt(x**2+y**2), taking care not to cause unnecessary
-*> overflow.
+*> overflow and unnecessary underflow.
 *> \endverbatim
 *
 *  Arguments:
@@ -56,17 +56,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup OTHERauxiliary
 *
 *  =====================================================================
       DOUBLE PRECISION FUNCTION DLAPY2( X, Y )
 *
-*  -- LAPACK auxiliary routine (version 3.7.1) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION   X, Y
@@ -81,13 +78,16 @@
       PARAMETER          ( ONE = 1.0D0 )
 *     ..
 *     .. Local Scalars ..
-      DOUBLE PRECISION   W, XABS, YABS, Z
+      DOUBLE PRECISION   W, XABS, YABS, Z, HUGEVAL
       LOGICAL            X_IS_NAN, Y_IS_NAN
 *     ..
 *     .. External Functions ..
       LOGICAL            DISNAN
       EXTERNAL           DISNAN
 *     ..
+*     .. External Subroutines ..
+      DOUBLE PRECISION   DLAMCH
+*     ..
 *     .. Intrinsic Functions ..
       INTRINSIC          ABS, MAX, MIN, SQRT
 *     ..
@@ -97,13 +97,14 @@
       Y_IS_NAN = DISNAN( Y )
       IF ( X_IS_NAN ) DLAPY2 = X
       IF ( Y_IS_NAN ) DLAPY2 = Y
+      HUGEVAL = DLAMCH( 'Overflow' )
 *
       IF ( .NOT.( X_IS_NAN.OR.Y_IS_NAN ) ) THEN
          XABS = ABS( X )
          YABS = ABS( Y )
          W = MAX( XABS, YABS )
          Z = MIN( XABS, YABS )
-         IF( Z.EQ.ZERO ) THEN
+         IF( Z.EQ.ZERO .OR. W.GT.HUGEVAL ) THEN
             DLAPY2 = W
          ELSE
             DLAPY2 = W*SQRT( ONE+( Z / W )**2 )
diff --git a/lib/linalg/dlapy3.f b/lib/linalg/dlapy3.f
index 3bbba88875..230a65cdb2 100644
--- a/lib/linalg/dlapy3.f
+++ b/lib/linalg/dlapy3.f
@@ -31,7 +31,7 @@
 *> \verbatim
 *>
 *> DLAPY3 returns sqrt(x**2+y**2+z**2), taking care not to cause
-*> unnecessary overflow.
+*> unnecessary overflow and unnecessary underflow.
 *> \endverbatim
 *
 *  Arguments:
@@ -61,17 +61,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *  =====================================================================
       DOUBLE PRECISION FUNCTION DLAPY3( X, Y, Z )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION   X, Y, Z
@@ -84,18 +81,22 @@
       PARAMETER          ( ZERO = 0.0D0 )
 *     ..
 *     .. Local Scalars ..
-      DOUBLE PRECISION   W, XABS, YABS, ZABS
+      DOUBLE PRECISION   W, XABS, YABS, ZABS, HUGEVAL
+*     ..
+*     .. External Subroutines ..
+      DOUBLE PRECISION   DLAMCH
 *     ..
 *     .. Intrinsic Functions ..
       INTRINSIC          ABS, MAX, SQRT
 *     ..
 *     .. Executable Statements ..
 *
+      HUGEVAL = DLAMCH( 'Overflow' )
       XABS = ABS( X )
       YABS = ABS( Y )
       ZABS = ABS( Z )
       W = MAX( XABS, YABS, ZABS )
-      IF( W.EQ.ZERO ) THEN
+      IF( W.EQ.ZERO .OR. W.GT.HUGEVAL ) THEN
 *     W can be zero for max(0,nan,0)
 *     adding all three entries together will make sure
 *     NaN will not disappear.
diff --git a/lib/linalg/dlarf.f b/lib/linalg/dlarf.f
index e99d0bb2a9..ed21638645 100644
--- a/lib/linalg/dlarf.f
+++ b/lib/linalg/dlarf.f
@@ -117,17 +117,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE DLARF( SIDE, M, N, V, INCV, TAU, C, LDC, WORK )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          SIDE
diff --git a/lib/linalg/dlarfb.f b/lib/linalg/dlarfb.f
index 5b2cc2ba80..a3fa083b43 100644
--- a/lib/linalg/dlarfb.f
+++ b/lib/linalg/dlarfb.f
@@ -92,6 +92,8 @@
 *>          K is INTEGER
 *>          The order of the matrix T (= the number of elementary
 *>          reflectors whose product defines the block reflector).
+*>          If SIDE = 'L', M >= K >= 0;
+*>          if SIDE = 'R', N >= K >= 0.
 *> \endverbatim
 *>
 *> \param[in] V
@@ -159,8 +161,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2013
-*
 *> \ingroup doubleOTHERauxiliary
 *
 *> \par Further Details:
@@ -195,10 +195,9 @@
       SUBROUTINE DLARFB( SIDE, TRANS, DIRECT, STOREV, M, N, K, V, LDV,
      $                   T, LDT, C, LDC, WORK, LDWORK )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2013
 *
 *     .. Scalar Arguments ..
       CHARACTER          DIRECT, SIDE, STOREV, TRANS
diff --git a/lib/linalg/dlarfg.f b/lib/linalg/dlarfg.f
index cb177a5703..9bfb45a6b0 100644
--- a/lib/linalg/dlarfg.f
+++ b/lib/linalg/dlarfg.f
@@ -99,17 +99,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE DLARFG( N, ALPHA, X, INCX, TAU )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INCX, N
@@ -170,7 +167,7 @@
             CALL DSCAL( N-1, RSAFMN, X, INCX )
             BETA = BETA*RSAFMN
             ALPHA = ALPHA*RSAFMN
-            IF( ABS( BETA ).LT.SAFMIN )
+            IF( (ABS( BETA ).LT.SAFMIN) .AND. (KNT .LT. 20) )
      $         GO TO 10
 *
 *           New BETA is at most 1, at least SAFMIN
diff --git a/lib/linalg/dlarft.f b/lib/linalg/dlarft.f
index e69a6b792e..a8d9de61f1 100644
--- a/lib/linalg/dlarft.f
+++ b/lib/linalg/dlarft.f
@@ -130,8 +130,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERauxiliary
 *
 *> \par Further Details:
@@ -163,10 +161,9 @@
 *  =====================================================================
       SUBROUTINE DLARFT( DIRECT, STOREV, N, K, V, LDV, TAU, T, LDT )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          DIRECT, STOREV
diff --git a/lib/linalg/dlas2.f b/lib/linalg/dlas2.f
index 83873bc612..ea929e86f7 100644
--- a/lib/linalg/dlas2.f
+++ b/lib/linalg/dlas2.f
@@ -78,8 +78,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *> \par Further Details:
@@ -107,10 +105,9 @@
 *  =====================================================================
       SUBROUTINE DLAS2( F, G, H, SSMIN, SSMAX )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION   F, G, H, SSMAX, SSMIN
diff --git a/lib/linalg/dlascl.f b/lib/linalg/dlascl.f
index 03e1000a87..05ad1c4f3c 100644
--- a/lib/linalg/dlascl.f
+++ b/lib/linalg/dlascl.f
@@ -136,17 +136,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE DLASCL( TYPE, KL, KU, CFROM, CTO, M, N, A, LDA, INFO )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          TYPE
diff --git a/lib/linalg/dlasd4.f b/lib/linalg/dlasd4.f
index 8b4a8762c8..acfd896b3b 100644
--- a/lib/linalg/dlasd4.f
+++ b/lib/linalg/dlasd4.f
@@ -140,8 +140,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *> \par Contributors:
@@ -153,10 +151,9 @@
 *  =====================================================================
       SUBROUTINE DLASD4( N, I, D, Z, DELTA, RHO, SIGMA, WORK, INFO )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            I, INFO, N
diff --git a/lib/linalg/dlasd5.f b/lib/linalg/dlasd5.f
index 4896ba6b97..645c2fdc3e 100644
--- a/lib/linalg/dlasd5.f
+++ b/lib/linalg/dlasd5.f
@@ -103,8 +103,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *> \par Contributors:
@@ -116,10 +114,9 @@
 *  =====================================================================
       SUBROUTINE DLASD5( I, D, Z, DELTA, RHO, DSIGMA, WORK )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            I
diff --git a/lib/linalg/dlasd6.f b/lib/linalg/dlasd6.f
index 5cab78a070..51e67588dd 100644
--- a/lib/linalg/dlasd6.f
+++ b/lib/linalg/dlasd6.f
@@ -297,8 +297,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *> \par Contributors:
@@ -313,10 +311,9 @@
      $                   LDGNUM, POLES, DIFL, DIFR, Z, K, C, S, WORK,
      $                   IWORK, INFO )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            GIVPTR, ICOMPQ, INFO, K, LDGCOL, LDGNUM, NL,
diff --git a/lib/linalg/dlasd7.f b/lib/linalg/dlasd7.f
index 66f665cf88..ff9ba4c36a 100644
--- a/lib/linalg/dlasd7.f
+++ b/lib/linalg/dlasd7.f
@@ -264,8 +264,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *> \par Contributors:
@@ -280,10 +278,9 @@
      $                   PERM, GIVPTR, GIVCOL, LDGCOL, GIVNUM, LDGNUM,
      $                   C, S, INFO )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            GIVPTR, ICOMPQ, INFO, K, LDGCOL, LDGNUM, NL,
diff --git a/lib/linalg/dlasd8.f b/lib/linalg/dlasd8.f
index fc5c48c528..a769bdb22e 100644
--- a/lib/linalg/dlasd8.f
+++ b/lib/linalg/dlasd8.f
@@ -152,8 +152,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup OTHERauxiliary
 *
 *> \par Contributors:
@@ -166,10 +164,9 @@
       SUBROUTINE DLASD8( ICOMPQ, K, D, Z, VF, VL, DIFL, DIFR, LDDIFR,
      $                   DSIGMA, WORK, INFO )
 *
-*  -- LAPACK auxiliary routine (version 3.7.1) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       INTEGER            ICOMPQ, INFO, K, LDDIFR
diff --git a/lib/linalg/dlasda.f b/lib/linalg/dlasda.f
index f41a108b80..3e169a4edb 100644
--- a/lib/linalg/dlasda.f
+++ b/lib/linalg/dlasda.f
@@ -258,8 +258,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup OTHERauxiliary
 *
 *> \par Contributors:
@@ -273,10 +271,9 @@
      $                   DIFL, DIFR, Z, POLES, GIVPTR, GIVCOL, LDGCOL,
      $                   PERM, GIVNUM, C, S, WORK, IWORK, INFO )
 *
-*  -- LAPACK auxiliary routine (version 3.7.1) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       INTEGER            ICOMPQ, INFO, LDGCOL, LDU, N, SMLSIZ, SQRE
diff --git a/lib/linalg/dlasdq.f b/lib/linalg/dlasdq.f
index e7d3575a98..0c39b24f0d 100644
--- a/lib/linalg/dlasdq.f
+++ b/lib/linalg/dlasdq.f
@@ -197,8 +197,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *> \par Contributors:
@@ -211,10 +209,9 @@
       SUBROUTINE DLASDQ( UPLO, SQRE, N, NCVT, NRU, NCC, D, E, VT, LDVT,
      $                   U, LDU, C, LDC, WORK, INFO )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/dlasdt.f b/lib/linalg/dlasdt.f
index 37da2d035e..0d9999ea62 100644
--- a/lib/linalg/dlasdt.f
+++ b/lib/linalg/dlasdt.f
@@ -92,8 +92,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *> \par Contributors:
@@ -105,10 +103,9 @@
 *  =====================================================================
       SUBROUTINE DLASDT( N, LVL, ND, INODE, NDIML, NDIMR, MSUB )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            LVL, MSUB, N, ND
diff --git a/lib/linalg/dlaset.f b/lib/linalg/dlaset.f
index 3a0c469a3c..625c757b6b 100644
--- a/lib/linalg/dlaset.f
+++ b/lib/linalg/dlaset.f
@@ -103,17 +103,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE DLASET( UPLO, M, N, ALPHA, BETA, A, LDA )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/dlasq1.f b/lib/linalg/dlasq1.f
index 468676eebd..27fa30736e 100644
--- a/lib/linalg/dlasq1.f
+++ b/lib/linalg/dlasq1.f
@@ -101,17 +101,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DLASQ1( N, D, E, WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, N
diff --git a/lib/linalg/dlasq2.f b/lib/linalg/dlasq2.f
index 68d9228704..608ca7a619 100644
--- a/lib/linalg/dlasq2.f
+++ b/lib/linalg/dlasq2.f
@@ -95,8 +95,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *> \par Further Details:
@@ -112,10 +110,9 @@
 *  =====================================================================
       SUBROUTINE DLASQ2( N, Z, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, N
@@ -184,10 +181,18 @@
 *
 *        2-by-2 case.
 *
-         IF( Z( 2 ).LT.ZERO .OR. Z( 3 ).LT.ZERO ) THEN
-            INFO = -2
+         IF( Z( 1 ).LT.ZERO ) THEN
+            INFO = -201
             CALL XERBLA( 'DLASQ2', 2 )
             RETURN
+         ELSE IF( Z( 2 ).LT.ZERO ) THEN
+            INFO = -202
+            CALL XERBLA( 'DLASQ2', 2 )
+            RETURN
+         ELSE IF( Z( 3 ).LT.ZERO ) THEN
+           INFO = -203
+           CALL XERBLA( 'DLASQ2', 2 )
+           RETURN
          ELSE IF( Z( 3 ).GT.Z( 1 ) ) THEN
             D = Z( 3 )
             Z( 3 ) = Z( 1 )
@@ -267,8 +272,7 @@
 *
 *     Check whether the machine is IEEE conformable.
 *
-      IEEE = ILAENV( 10, 'DLASQ2', 'N', 1, 2, 3, 4 ).EQ.1 .AND.
-     $       ILAENV( 11, 'DLASQ2', 'N', 1, 2, 3, 4 ).EQ.1
+      IEEE = ( ILAENV( 10, 'DLASQ2', 'N', 1, 2, 3, 4 ).EQ.1 )
 *
 *     Rearrange data for locality: Z=(q1,qq1,e1,ee1,q2,qq2,e2,ee2,...).
 *
diff --git a/lib/linalg/dlasq3.f b/lib/linalg/dlasq3.f
index c095bdbbb5..e4bdafe06e 100644
--- a/lib/linalg/dlasq3.f
+++ b/lib/linalg/dlasq3.f
@@ -173,8 +173,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *  =====================================================================
@@ -182,10 +180,9 @@
      $                   ITER, NDIV, IEEE, TTYPE, DMIN1, DMIN2, DN, DN1,
      $                   DN2, G, TAU )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2016
 *
 *     .. Scalar Arguments ..
       LOGICAL            IEEE
diff --git a/lib/linalg/dlasq4.f b/lib/linalg/dlasq4.f
index d4ddbbc7b2..2652ddb2ba 100644
--- a/lib/linalg/dlasq4.f
+++ b/lib/linalg/dlasq4.f
@@ -135,8 +135,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *> \par Further Details:
@@ -151,10 +149,9 @@
       SUBROUTINE DLASQ4( I0, N0, Z, PP, N0IN, DMIN, DMIN1, DMIN2, DN,
      $                   DN1, DN2, TAU, TTYPE, G )
 *
-*  -- LAPACK computational routine (version 3.7.1) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            I0, N0, N0IN, PP, TTYPE
diff --git a/lib/linalg/dlasq5.f b/lib/linalg/dlasq5.f
index 3812c879fa..5679ab60a5 100644
--- a/lib/linalg/dlasq5.f
+++ b/lib/linalg/dlasq5.f
@@ -136,18 +136,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup auxOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DLASQ5( I0, N0, Z, PP, TAU, SIGMA, DMIN, DMIN1, DMIN2,
      $                   DN, DNM1, DNM2, IEEE, EPS )
 *
-*  -- LAPACK computational routine (version 3.7.1) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       LOGICAL            IEEE
diff --git a/lib/linalg/dlasq6.f b/lib/linalg/dlasq6.f
index d871386bdb..9218b5060e 100644
--- a/lib/linalg/dlasq6.f
+++ b/lib/linalg/dlasq6.f
@@ -111,18 +111,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DLASQ6( I0, N0, Z, PP, DMIN, DMIN1, DMIN2, DN,
      $                   DNM1, DNM2 )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            I0, N0, PP
diff --git a/lib/linalg/dlasr.f b/lib/linalg/dlasr.f
index 6059c6293a..dd0cedd85e 100644
--- a/lib/linalg/dlasr.f
+++ b/lib/linalg/dlasr.f
@@ -175,7 +175,7 @@
 *> \verbatim
 *>          A is DOUBLE PRECISION array, dimension (LDA,N)
 *>          The M-by-N matrix A.  On exit, A is overwritten by P*A if
-*>          SIDE = 'R' or by A*P**T if SIDE = 'L'.
+*>          SIDE = 'L' or by A*P**T if SIDE = 'R'.
 *> \endverbatim
 *>
 *> \param[in] LDA
@@ -192,17 +192,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE DLASR( SIDE, PIVOT, DIRECT, M, N, C, S, A, LDA )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          DIRECT, PIVOT, SIDE
diff --git a/lib/linalg/dlasrt.f b/lib/linalg/dlasrt.f
index 4705311d78..d789239e3d 100644
--- a/lib/linalg/dlasrt.f
+++ b/lib/linalg/dlasrt.f
@@ -81,17 +81,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DLASRT( ID, N, D, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          ID
diff --git a/lib/linalg/dlasv2.f b/lib/linalg/dlasv2.f
index 9371d6d3b2..64a06dee1a 100644
--- a/lib/linalg/dlasv2.f
+++ b/lib/linalg/dlasv2.f
@@ -107,8 +107,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *> \par Further Details:
@@ -138,10 +136,9 @@
 *  =====================================================================
       SUBROUTINE DLASV2( F, G, H, SSMIN, SSMAX, SNR, CSR, SNL, CSL )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION   CSL, CSR, F, G, H, SNL, SNR, SSMAX, SSMIN
diff --git a/lib/linalg/dlaswp.f b/lib/linalg/dlaswp.f
index 202fd8df1b..b35729a205 100644
--- a/lib/linalg/dlaswp.f
+++ b/lib/linalg/dlaswp.f
@@ -99,8 +99,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup doubleOTHERauxiliary
 *
 *> \par Further Details:
@@ -115,10 +113,9 @@
 *  =====================================================================
       SUBROUTINE DLASWP( N, A, LDA, K1, K2, IPIV, INCX )
 *
-*  -- LAPACK auxiliary routine (version 3.7.1) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       INTEGER            INCX, K1, K2, LDA, N
diff --git a/lib/linalg/dlatrd.f b/lib/linalg/dlatrd.f
index a1df43e48a..010a85a212 100644
--- a/lib/linalg/dlatrd.f
+++ b/lib/linalg/dlatrd.f
@@ -139,8 +139,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERauxiliary
 *
 *> \par Further Details:
@@ -198,10 +196,9 @@
 *  =====================================================================
       SUBROUTINE DLATRD( UPLO, N, NB, A, LDA, E, TAU, W, LDW )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/dlatrs.f b/lib/linalg/dlatrs.f
index 5ad5f66c55..43f92911d7 100644
--- a/lib/linalg/dlatrs.f
+++ b/lib/linalg/dlatrs.f
@@ -158,8 +158,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERauxiliary
 *
 *> \par Further Details:
@@ -238,10 +236,9 @@
       SUBROUTINE DLATRS( UPLO, TRANS, DIAG, NORMIN, N, A, LDA, X, SCALE,
      $                   CNORM, INFO )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          DIAG, NORMIN, TRANS, UPLO
diff --git a/lib/linalg/dorg2l.f b/lib/linalg/dorg2l.f
index 36ff4e5d4b..0a42d4cf5a 100644
--- a/lib/linalg/dorg2l.f
+++ b/lib/linalg/dorg2l.f
@@ -107,17 +107,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DORG2L( M, N, K, A, LDA, TAU, WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, K, LDA, M, N
diff --git a/lib/linalg/dorg2r.f b/lib/linalg/dorg2r.f
index 4b71011a9f..c64ad4b0ac 100644
--- a/lib/linalg/dorg2r.f
+++ b/lib/linalg/dorg2r.f
@@ -107,17 +107,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DORG2R( M, N, K, A, LDA, TAU, WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, K, LDA, M, N
diff --git a/lib/linalg/dorgbr.f b/lib/linalg/dorgbr.f
index cfebda5abd..1b242ff97f 100644
--- a/lib/linalg/dorgbr.f
+++ b/lib/linalg/dorgbr.f
@@ -150,17 +150,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date April 2012
-*
 *> \ingroup doubleGBcomputational
 *
 *  =====================================================================
       SUBROUTINE DORGBR( VECT, M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     April 2012
 *
 *     .. Scalar Arguments ..
       CHARACTER          VECT
@@ -221,8 +218,8 @@
                CALL DORGQR( M, N, K, A, LDA, TAU, WORK, -1, IINFO )
             ELSE
                IF( M.GT.1 ) THEN
-                  CALL DORGQR( M-1, M-1, M-1, A( 2, 2 ), LDA, TAU, WORK,
-     $                         -1, IINFO )
+                  CALL DORGQR( M-1, M-1, M-1, A, LDA, TAU, WORK, -1,
+     $                         IINFO )
                END IF
             END IF
          ELSE
@@ -230,8 +227,8 @@
                CALL DORGLQ( M, N, K, A, LDA, TAU, WORK, -1, IINFO )
             ELSE
                IF( N.GT.1 ) THEN
-                  CALL DORGLQ( N-1, N-1, N-1, A( 2, 2 ), LDA, TAU, WORK,
-     $                         -1, IINFO )
+                  CALL DORGLQ( N-1, N-1, N-1, A, LDA, TAU, WORK, -1,
+     $                         IINFO )
                END IF
             END IF
          END IF
diff --git a/lib/linalg/dorgl2.f b/lib/linalg/dorgl2.f
index 5d8985d758..ce1d2c6750 100644
--- a/lib/linalg/dorgl2.f
+++ b/lib/linalg/dorgl2.f
@@ -106,17 +106,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DORGL2( M, N, K, A, LDA, TAU, WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, K, LDA, M, N
diff --git a/lib/linalg/dorglq.f b/lib/linalg/dorglq.f
index 912b5de84e..8c37c18b75 100644
--- a/lib/linalg/dorglq.f
+++ b/lib/linalg/dorglq.f
@@ -120,17 +120,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DORGLQ( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, K, LDA, LWORK, M, N
diff --git a/lib/linalg/dorgql.f b/lib/linalg/dorgql.f
index ea12be91b1..45e5bf19f1 100644
--- a/lib/linalg/dorgql.f
+++ b/lib/linalg/dorgql.f
@@ -121,17 +121,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DORGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, K, LDA, LWORK, M, N
diff --git a/lib/linalg/dorgqr.f b/lib/linalg/dorgqr.f
index 628eeacba7..a41ce7ed56 100644
--- a/lib/linalg/dorgqr.f
+++ b/lib/linalg/dorgqr.f
@@ -121,17 +121,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DORGQR( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, K, LDA, LWORK, M, N
diff --git a/lib/linalg/dorgtr.f b/lib/linalg/dorgtr.f
index 72623eac06..0a0ab15a78 100644
--- a/lib/linalg/dorgtr.f
+++ b/lib/linalg/dorgtr.f
@@ -116,17 +116,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DORGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/dorm2l.f b/lib/linalg/dorm2l.f
index 1014cb2378..c99039c541 100644
--- a/lib/linalg/dorm2l.f
+++ b/lib/linalg/dorm2l.f
@@ -151,18 +151,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DORM2L( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,
      $                   WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          SIDE, TRANS
diff --git a/lib/linalg/dorm2r.f b/lib/linalg/dorm2r.f
index 632b70e740..ac88eec8dc 100644
--- a/lib/linalg/dorm2r.f
+++ b/lib/linalg/dorm2r.f
@@ -151,18 +151,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DORM2R( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,
      $                   WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          SIDE, TRANS
diff --git a/lib/linalg/dormbr.f b/lib/linalg/dormbr.f
index f035d0ae66..86abb10072 100644
--- a/lib/linalg/dormbr.f
+++ b/lib/linalg/dormbr.f
@@ -187,18 +187,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DORMBR( VECT, SIDE, TRANS, M, N, K, A, LDA, TAU, C,
      $                   LDC, WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          SIDE, TRANS, VECT
@@ -240,10 +237,10 @@
 *
       IF( LEFT ) THEN
          NQ = M
-         NW = N
+         NW = MAX( 1, N )
       ELSE
          NQ = N
-         NW = M
+         NW = MAX( 1, M )
       END IF
       IF( .NOT.APPLYQ .AND. .NOT.LSAME( VECT, 'P' ) ) THEN
          INFO = -1
@@ -263,7 +260,7 @@
          INFO = -8
       ELSE IF( LDC.LT.MAX( 1, M ) ) THEN
          INFO = -11
-      ELSE IF( LWORK.LT.MAX( 1, NW ) .AND. .NOT.LQUERY ) THEN
+      ELSE IF( LWORK.LT.NW .AND. .NOT.LQUERY ) THEN
          INFO = -13
       END IF
 *
@@ -285,7 +282,7 @@
      $              -1 )
             END IF
          END IF
-         LWKOPT = MAX( 1, NW )*NB
+         LWKOPT = NW*NB
          WORK( 1 ) = LWKOPT
       END IF
 *
diff --git a/lib/linalg/dorml2.f b/lib/linalg/dorml2.f
index 2c55c7f1fd..a9ddd460d8 100644
--- a/lib/linalg/dorml2.f
+++ b/lib/linalg/dorml2.f
@@ -151,18 +151,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DORML2( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,
      $                   WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          SIDE, TRANS
diff --git a/lib/linalg/dormlq.f b/lib/linalg/dormlq.f
index bb5469d273..ef039285ab 100644
--- a/lib/linalg/dormlq.f
+++ b/lib/linalg/dormlq.f
@@ -159,18 +159,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DORMLQ( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,
      $                   WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          SIDE, TRANS
@@ -217,10 +214,10 @@
 *
       IF( LEFT ) THEN
          NQ = M
-         NW = N
+         NW = MAX( 1, N )
       ELSE
          NQ = N
-         NW = M
+         NW = MAX( 1, M )
       END IF
       IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN
          INFO = -1
@@ -236,7 +233,7 @@
          INFO = -7
       ELSE IF( LDC.LT.MAX( 1, M ) ) THEN
          INFO = -10
-      ELSE IF( LWORK.LT.MAX( 1, NW ) .AND. .NOT.LQUERY ) THEN
+      ELSE IF( LWORK.LT.NW .AND. .NOT.LQUERY ) THEN
          INFO = -12
       END IF
 *
@@ -246,7 +243,7 @@
 *
          NB = MIN( NBMAX, ILAENV( 1, 'DORMLQ', SIDE // TRANS, M, N, K,
      $        -1 ) )
-         LWKOPT = MAX( 1, NW )*NB + TSIZE
+         LWKOPT = NW*NB + TSIZE
          WORK( 1 ) = LWKOPT
       END IF
 *
@@ -267,7 +264,7 @@
       NBMIN = 2
       LDWORK = NW
       IF( NB.GT.1 .AND. NB.LT.K ) THEN
-         IF( LWORK.LT.NW*NB+TSIZE ) THEN
+         IF( LWORK.LT.LWKOPT ) THEN
             NB = (LWORK-TSIZE) / LDWORK
             NBMIN = MAX( 2, ILAENV( 2, 'DORMLQ', SIDE // TRANS, M, N, K,
      $              -1 ) )
diff --git a/lib/linalg/dormql.f b/lib/linalg/dormql.f
index 7d2b5d6c32..7c9f189e0d 100644
--- a/lib/linalg/dormql.f
+++ b/lib/linalg/dormql.f
@@ -159,18 +159,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DORMQL( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,
      $                   WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          SIDE, TRANS
@@ -269,7 +266,7 @@
       NBMIN = 2
       LDWORK = NW
       IF( NB.GT.1 .AND. NB.LT.K ) THEN
-         IF( LWORK.LT.NW*NB+TSIZE ) THEN
+         IF( LWORK.LT.LWKOPT ) THEN
             NB = (LWORK-TSIZE) / LDWORK
             NBMIN = MAX( 2, ILAENV( 2, 'DORMQL', SIDE // TRANS, M, N, K,
      $              -1 ) )
diff --git a/lib/linalg/dormqr.f b/lib/linalg/dormqr.f
index 7f2ebb9ace..4d0bae3a5f 100644
--- a/lib/linalg/dormqr.f
+++ b/lib/linalg/dormqr.f
@@ -159,18 +159,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DORMQR( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,
      $                   WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          SIDE, TRANS
@@ -216,10 +213,10 @@
 *
       IF( LEFT ) THEN
          NQ = M
-         NW = N
+         NW = MAX( 1, N )
       ELSE
          NQ = N
-         NW = M
+         NW = MAX( 1, M )
       END IF
       IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN
          INFO = -1
@@ -235,7 +232,7 @@
          INFO = -7
       ELSE IF( LDC.LT.MAX( 1, M ) ) THEN
          INFO = -10
-      ELSE IF( LWORK.LT.MAX( 1, NW ) .AND. .NOT.LQUERY ) THEN
+      ELSE IF( LWORK.LT.NW .AND. .NOT.LQUERY ) THEN
          INFO = -12
       END IF
 *
@@ -245,7 +242,7 @@
 *
          NB = MIN( NBMAX, ILAENV( 1, 'DORMQR', SIDE // TRANS, M, N, K,
      $        -1 ) )
-         LWKOPT = MAX( 1, NW )*NB + TSIZE
+         LWKOPT = NW*NB + TSIZE
          WORK( 1 ) = LWKOPT
       END IF
 *
@@ -266,7 +263,7 @@
       NBMIN = 2
       LDWORK = NW
       IF( NB.GT.1 .AND. NB.LT.K ) THEN
-         IF( LWORK.LT.NW*NB+TSIZE ) THEN
+         IF( LWORK.LT.LWKOPT ) THEN
             NB = (LWORK-TSIZE) / LDWORK
             NBMIN = MAX( 2, ILAENV( 2, 'DORMQR', SIDE // TRANS, M, N, K,
      $              -1 ) )
diff --git a/lib/linalg/dormtr.f b/lib/linalg/dormtr.f
index d2443c1dac..1f664d63cc 100644
--- a/lib/linalg/dormtr.f
+++ b/lib/linalg/dormtr.f
@@ -163,18 +163,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DORMTR( SIDE, UPLO, TRANS, M, N, A, LDA, TAU, C, LDC,
      $                   WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          SIDE, TRANS, UPLO
@@ -214,10 +211,10 @@
 *
       IF( LEFT ) THEN
          NQ = M
-         NW = N
+         NW = MAX( 1, N )
       ELSE
          NQ = N
-         NW = M
+         NW = MAX( 1, M )
       END IF
       IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN
          INFO = -1
@@ -234,7 +231,7 @@
          INFO = -7
       ELSE IF( LDC.LT.MAX( 1, M ) ) THEN
          INFO = -10
-      ELSE IF( LWORK.LT.MAX( 1, NW ) .AND. .NOT.LQUERY ) THEN
+      ELSE IF( LWORK.LT.NW .AND. .NOT.LQUERY ) THEN
          INFO = -12
       END IF
 *
@@ -256,7 +253,7 @@
      $              -1 )
             END IF
          END IF
-         LWKOPT = MAX( 1, NW )*NB
+         LWKOPT = NW*NB
          WORK( 1 ) = LWKOPT
       END IF
 *
diff --git a/lib/linalg/dpotf2.f b/lib/linalg/dpotf2.f
index 1fb60a903b..08fa4957fd 100644
--- a/lib/linalg/dpotf2.f
+++ b/lib/linalg/dpotf2.f
@@ -102,17 +102,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doublePOcomputational
 *
 *  =====================================================================
       SUBROUTINE DPOTF2( UPLO, N, A, LDA, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/dpotrf.f b/lib/linalg/dpotrf.f
index 1fa75a4654..1679fc3cd8 100644
--- a/lib/linalg/dpotrf.f
+++ b/lib/linalg/dpotrf.f
@@ -100,17 +100,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doublePOcomputational
 *
 *  =====================================================================
       SUBROUTINE DPOTRF( UPLO, N, A, LDA, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/dpotrf2.f b/lib/linalg/dpotrf2.f
index 0d419c4f00..6c28ce6d67 100644
--- a/lib/linalg/dpotrf2.f
+++ b/lib/linalg/dpotrf2.f
@@ -99,17 +99,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doublePOcomputational
 *
 *  =====================================================================
       RECURSIVE SUBROUTINE DPOTRF2( UPLO, N, A, LDA, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/drot.f b/lib/linalg/drot.f
index 0d33ea76c8..0386626c8f 100644
--- a/lib/linalg/drot.f
+++ b/lib/linalg/drot.f
@@ -76,8 +76,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level1
 *
 *> \par Further Details:
@@ -92,10 +90,9 @@
 *  =====================================================================
       SUBROUTINE DROT(N,DX,INCX,DY,INCY,C,S)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION C,S
@@ -139,4 +136,7 @@
          END DO
       END IF
       RETURN
+*
+*     End of DROT
+*
       END
diff --git a/lib/linalg/drscl.f b/lib/linalg/drscl.f
index 9251143680..fcd8569650 100644
--- a/lib/linalg/drscl.f
+++ b/lib/linalg/drscl.f
@@ -77,17 +77,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE DRSCL( N, SA, SX, INCX )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INCX, N
@@ -112,7 +109,7 @@
       EXTERNAL           DLAMCH
 *     ..
 *     .. External Subroutines ..
-      EXTERNAL           DSCAL
+      EXTERNAL           DSCAL, DLABAD
 *     ..
 *     .. Intrinsic Functions ..
       INTRINSIC          ABS
diff --git a/lib/linalg/dscal.f b/lib/linalg/dscal.f
index e0a92de6ba..3713427334 100644
--- a/lib/linalg/dscal.f
+++ b/lib/linalg/dscal.f
@@ -62,8 +62,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level1
 *
 *> \par Further Details:
@@ -79,10 +77,9 @@
 *  =====================================================================
       SUBROUTINE DSCAL(N,DA,DX,INCX)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION DA
@@ -133,4 +130,7 @@
          END DO
       END IF
       RETURN
+*
+*     End of DSCAL
+*
       END
diff --git a/lib/linalg/dstedc.f b/lib/linalg/dstedc.f
index 61b44bc06b..2ed84afaac 100644
--- a/lib/linalg/dstedc.f
+++ b/lib/linalg/dstedc.f
@@ -173,8 +173,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup auxOTHERcomputational
 *
 *> \par Contributors:
@@ -188,10 +186,9 @@
       SUBROUTINE DSTEDC( COMPZ, N, D, E, Z, LDZ, WORK, LWORK, IWORK,
      $                   LIWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.1) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       CHARACTER          COMPZ
diff --git a/lib/linalg/dsteqr.f b/lib/linalg/dsteqr.f
index c34a548984..50a9188c7c 100644
--- a/lib/linalg/dsteqr.f
+++ b/lib/linalg/dsteqr.f
@@ -124,17 +124,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DSTEQR( COMPZ, N, D, E, Z, LDZ, WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          COMPZ
diff --git a/lib/linalg/dsterf.f b/lib/linalg/dsterf.f
index 3401894819..b0f8d36084 100644
--- a/lib/linalg/dsterf.f
+++ b/lib/linalg/dsterf.f
@@ -79,17 +79,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup auxOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DSTERF( N, D, E, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, N
diff --git a/lib/linalg/dswap.f b/lib/linalg/dswap.f
index 94dfea3bb9..b7600aa2d4 100644
--- a/lib/linalg/dswap.f
+++ b/lib/linalg/dswap.f
@@ -66,8 +66,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level1
 *
 *> \par Further Details:
@@ -82,10 +80,9 @@
 *  =====================================================================
       SUBROUTINE DSWAP(N,DX,INCX,DY,INCY)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER INCX,INCY,N
@@ -150,4 +147,7 @@
          END DO
       END IF
       RETURN
+*
+*     End of DSWAP
+*
       END
diff --git a/lib/linalg/dsyev.f b/lib/linalg/dsyev.f
index ee8c479abe..da7557ee02 100644
--- a/lib/linalg/dsyev.f
+++ b/lib/linalg/dsyev.f
@@ -125,17 +125,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleSYeigen
 *
 *  =====================================================================
       SUBROUTINE DSYEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, INFO )
 *
-*  -- LAPACK driver routine (version 3.7.0) --
+*  -- LAPACK driver routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          JOBZ, UPLO
diff --git a/lib/linalg/dsyevd.f b/lib/linalg/dsyevd.f
index 2db67846dc..edbe896fe8 100644
--- a/lib/linalg/dsyevd.f
+++ b/lib/linalg/dsyevd.f
@@ -167,8 +167,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleSYeigen
 *
 *> \par Contributors:
@@ -185,10 +183,9 @@
       SUBROUTINE DSYEVD( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, IWORK,
      $                   LIWORK, INFO )
 *
-*  -- LAPACK driver routine (version 3.7.0) --
+*  -- LAPACK driver routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          JOBZ, UPLO
diff --git a/lib/linalg/dsygs2.f b/lib/linalg/dsygs2.f
index a54955c01e..8a39bea77e 100644
--- a/lib/linalg/dsygs2.f
+++ b/lib/linalg/dsygs2.f
@@ -120,17 +120,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleSYcomputational
 *
 *  =====================================================================
       SUBROUTINE DSYGS2( ITYPE, UPLO, N, A, LDA, B, LDB, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/dsygst.f b/lib/linalg/dsygst.f
index 5055acdf1d..05b90372ab 100644
--- a/lib/linalg/dsygst.f
+++ b/lib/linalg/dsygst.f
@@ -120,17 +120,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleSYcomputational
 *
 *  =====================================================================
       SUBROUTINE DSYGST( ITYPE, UPLO, N, A, LDA, B, LDB, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/dsygv.f b/lib/linalg/dsygv.f
index 651abc5c7b..5208dbb1f1 100644
--- a/lib/linalg/dsygv.f
+++ b/lib/linalg/dsygv.f
@@ -167,18 +167,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleSYeigen
 *
 *  =====================================================================
       SUBROUTINE DSYGV( ITYPE, JOBZ, UPLO, N, A, LDA, B, LDB, W, WORK,
      $                  LWORK, INFO )
 *
-*  -- LAPACK driver routine (version 3.7.0) --
+*  -- LAPACK driver routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          JOBZ, UPLO
diff --git a/lib/linalg/dsygvd.f b/lib/linalg/dsygvd.f
index 29c78283a7..61134bedce 100644
--- a/lib/linalg/dsygvd.f
+++ b/lib/linalg/dsygvd.f
@@ -203,8 +203,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleSYeigen
 *
 *> \par Further Details:
@@ -227,10 +225,9 @@
       SUBROUTINE DSYGVD( ITYPE, JOBZ, UPLO, N, A, LDA, B, LDB, W, WORK,
      $                   LWORK, IWORK, LIWORK, INFO )
 *
-*  -- LAPACK driver routine (version 3.7.0) --
+*  -- LAPACK driver routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          JOBZ, UPLO
diff --git a/lib/linalg/dsymm.f b/lib/linalg/dsymm.f
index 622d2469f1..683e79f6ad 100644
--- a/lib/linalg/dsymm.f
+++ b/lib/linalg/dsymm.f
@@ -168,8 +168,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level3
 *
 *> \par Further Details:
@@ -189,10 +187,9 @@
 *  =====================================================================
       SUBROUTINE DSYMM(SIDE,UPLO,M,N,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
 *
-*  -- Reference BLAS level3 routine (version 3.7.0) --
+*  -- Reference BLAS level3 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION ALPHA,BETA
@@ -362,6 +359,6 @@
 *
       RETURN
 *
-*     End of DSYMM .
+*     End of DSYMM
 *
       END
diff --git a/lib/linalg/dsymv.f b/lib/linalg/dsymv.f
index 4bf973f10a..17310d7c62 100644
--- a/lib/linalg/dsymv.f
+++ b/lib/linalg/dsymv.f
@@ -130,8 +130,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level2
 *
 *> \par Further Details:
@@ -152,10 +150,9 @@
 *  =====================================================================
       SUBROUTINE DSYMV(UPLO,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
 *
-*  -- Reference BLAS level2 routine (version 3.7.0) --
+*  -- Reference BLAS level2 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION ALPHA,BETA
@@ -328,6 +325,6 @@
 *
       RETURN
 *
-*     End of DSYMV .
+*     End of DSYMV
 *
       END
diff --git a/lib/linalg/dsyr2.f b/lib/linalg/dsyr2.f
index 8970c4dcfd..4bad19b96b 100644
--- a/lib/linalg/dsyr2.f
+++ b/lib/linalg/dsyr2.f
@@ -126,8 +126,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level2
 *
 *> \par Further Details:
@@ -147,10 +145,9 @@
 *  =====================================================================
       SUBROUTINE DSYR2(UPLO,N,ALPHA,X,INCX,Y,INCY,A,LDA)
 *
-*  -- Reference BLAS level2 routine (version 3.7.0) --
+*  -- Reference BLAS level2 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION ALPHA
@@ -293,6 +290,6 @@
 *
       RETURN
 *
-*     End of DSYR2 .
+*     End of DSYR2
 *
       END
diff --git a/lib/linalg/dsyr2k.f b/lib/linalg/dsyr2k.f
index f3a5940c7f..f5d16e0854 100644
--- a/lib/linalg/dsyr2k.f
+++ b/lib/linalg/dsyr2k.f
@@ -170,8 +170,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level3
 *
 *> \par Further Details:
@@ -192,10 +190,9 @@
 *  =====================================================================
       SUBROUTINE DSYR2K(UPLO,TRANS,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
 *
-*  -- Reference BLAS level3 routine (version 3.7.0) --
+*  -- Reference BLAS level3 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION ALPHA,BETA
@@ -394,6 +391,6 @@
 *
       RETURN
 *
-*     End of DSYR2K.
+*     End of DSYR2K
 *
       END
diff --git a/lib/linalg/dsyrk.f b/lib/linalg/dsyrk.f
index 4be4d8d3c4..0548c0ce2f 100644
--- a/lib/linalg/dsyrk.f
+++ b/lib/linalg/dsyrk.f
@@ -148,8 +148,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level3
 *
 *> \par Further Details:
@@ -169,10 +167,9 @@
 *  =====================================================================
       SUBROUTINE DSYRK(UPLO,TRANS,N,K,ALPHA,A,LDA,BETA,C,LDC)
 *
-*  -- Reference BLAS level3 routine (version 3.7.0) --
+*  -- Reference BLAS level3 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION ALPHA,BETA
@@ -359,6 +356,6 @@
 *
       RETURN
 *
-*     End of DSYRK .
+*     End of DSYRK
 *
       END
diff --git a/lib/linalg/dsytd2.f b/lib/linalg/dsytd2.f
index 6fb4d5507e..977b6daa41 100644
--- a/lib/linalg/dsytd2.f
+++ b/lib/linalg/dsytd2.f
@@ -120,8 +120,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleSYcomputational
 *
 *> \par Further Details:
@@ -173,10 +171,9 @@
 *  =====================================================================
       SUBROUTINE DSYTD2( UPLO, N, A, LDA, D, E, TAU, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/dsytrd.f b/lib/linalg/dsytrd.f
index d330b241fa..3dcfc3db2b 100644
--- a/lib/linalg/dsytrd.f
+++ b/lib/linalg/dsytrd.f
@@ -139,8 +139,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleSYcomputational
 *
 *> \par Further Details:
@@ -192,10 +190,9 @@
 *  =====================================================================
       SUBROUTINE DSYTRD( UPLO, N, A, LDA, D, E, TAU, WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/dtrmm.f b/lib/linalg/dtrmm.f
index 0241c4d146..b2cc0a1fa8 100644
--- a/lib/linalg/dtrmm.f
+++ b/lib/linalg/dtrmm.f
@@ -156,8 +156,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level3
 *
 *> \par Further Details:
@@ -177,10 +175,9 @@
 *  =====================================================================
       SUBROUTINE DTRMM(SIDE,UPLO,TRANSA,DIAG,M,N,ALPHA,A,LDA,B,LDB)
 *
-*  -- Reference BLAS level3 routine (version 3.7.0) --
+*  -- Reference BLAS level3 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION ALPHA
@@ -410,6 +407,6 @@
 *
       RETURN
 *
-*     End of DTRMM .
+*     End of DTRMM
 *
       END
diff --git a/lib/linalg/dtrmv.f b/lib/linalg/dtrmv.f
index 11c12ac724..e8af8e6136 100644
--- a/lib/linalg/dtrmv.f
+++ b/lib/linalg/dtrmv.f
@@ -125,8 +125,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level2
 *
 *> \par Further Details:
@@ -147,10 +145,9 @@
 *  =====================================================================
       SUBROUTINE DTRMV(UPLO,TRANS,DIAG,N,A,LDA,X,INCX)
 *
-*  -- Reference BLAS level2 routine (version 3.7.0) --
+*  -- Reference BLAS level2 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER INCX,LDA,N
@@ -337,6 +334,6 @@
 *
       RETURN
 *
-*     End of DTRMV .
+*     End of DTRMV
 *
       END
diff --git a/lib/linalg/dtrsm.f b/lib/linalg/dtrsm.f
index 5a92bcafd0..fa8080bc92 100644
--- a/lib/linalg/dtrsm.f
+++ b/lib/linalg/dtrsm.f
@@ -159,8 +159,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level3
 *
 *> \par Further Details:
@@ -181,10 +179,9 @@
 *  =====================================================================
       SUBROUTINE DTRSM(SIDE,UPLO,TRANSA,DIAG,M,N,ALPHA,A,LDA,B,LDB)
 *
-*  -- Reference BLAS level3 routine (version 3.7.0) --
+*  -- Reference BLAS level3 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION ALPHA
@@ -438,6 +435,6 @@
 *
       RETURN
 *
-*     End of DTRSM .
+*     End of DTRSM
 *
       END
diff --git a/lib/linalg/dtrsv.f b/lib/linalg/dtrsv.f
index 331f1d4311..d8ea9fa898 100644
--- a/lib/linalg/dtrsv.f
+++ b/lib/linalg/dtrsv.f
@@ -136,17 +136,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup double_blas_level1
 *
 *  =====================================================================
       SUBROUTINE DTRSV(UPLO,TRANS,DIAG,N,A,LDA,X,INCX)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER INCX,LDA,N
@@ -333,6 +330,6 @@
 *
       RETURN
 *
-*     End of DTRSV .
+*     End of DTRSV
 *
       END
diff --git a/lib/linalg/dtrti2.f b/lib/linalg/dtrti2.f
index 0a9d5b696c..0d9115554c 100644
--- a/lib/linalg/dtrti2.f
+++ b/lib/linalg/dtrti2.f
@@ -103,17 +103,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DTRTI2( UPLO, DIAG, N, A, LDA, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          DIAG, UPLO
diff --git a/lib/linalg/dtrtri.f b/lib/linalg/dtrtri.f
index d34b40bcc0..1cf9a9aafb 100644
--- a/lib/linalg/dtrtri.f
+++ b/lib/linalg/dtrtri.f
@@ -102,17 +102,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup doubleOTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE DTRTRI( UPLO, DIAG, N, A, LDA, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          DIAG, UPLO
diff --git a/lib/linalg/idamax.f b/lib/linalg/idamax.f
index 17041680a4..1be301ea3e 100644
--- a/lib/linalg/idamax.f
+++ b/lib/linalg/idamax.f
@@ -43,7 +43,7 @@
 *> \param[in] INCX
 *> \verbatim
 *>          INCX is INTEGER
-*>         storage spacing between elements of SX
+*>         storage spacing between elements of DX
 *> \endverbatim
 *
 *  Authors:
@@ -54,8 +54,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup aux_blas
 *
 *> \par Further Details:
@@ -71,10 +69,9 @@
 *  =====================================================================
       INTEGER FUNCTION IDAMAX(N,DX,INCX)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER INCX,N
@@ -123,4 +120,7 @@
          END DO
       END IF
       RETURN
+*
+*     End of IDAMAX
+*
       END
diff --git a/lib/linalg/ieeeck.f b/lib/linalg/ieeeck.f
index 2655958b4a..74065c3b4e 100644
--- a/lib/linalg/ieeeck.f
+++ b/lib/linalg/ieeeck.f
@@ -75,17 +75,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *  =====================================================================
       INTEGER          FUNCTION IEEECK( ISPEC, ZERO, ONE )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            ISPEC
diff --git a/lib/linalg/iladlc.f b/lib/linalg/iladlc.f
index c6476113d1..a98e7218bf 100644
--- a/lib/linalg/iladlc.f
+++ b/lib/linalg/iladlc.f
@@ -71,17 +71,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *  =====================================================================
       INTEGER FUNCTION ILADLC( M, N, A, LDA )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            M, N, LDA
diff --git a/lib/linalg/iladlr.f b/lib/linalg/iladlr.f
index e8951d86cc..b1abded84b 100644
--- a/lib/linalg/iladlr.f
+++ b/lib/linalg/iladlr.f
@@ -71,17 +71,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *  =====================================================================
       INTEGER FUNCTION ILADLR( M, N, A, LDA )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            M, N, LDA
diff --git a/lib/linalg/ilaenv.f b/lib/linalg/ilaenv.f
index 2be0581517..af28503986 100644
--- a/lib/linalg/ilaenv.f
+++ b/lib/linalg/ilaenv.f
@@ -79,9 +79,9 @@
 *>          = 9: maximum size of the subproblems at the bottom of the
 *>               computation tree in the divide-and-conquer algorithm
 *>               (used by xGELSD and xGESDD)
-*>          =10: ieee NaN arithmetic can be trusted not to trap
+*>          =10: ieee infinity and NaN arithmetic can be trusted not to trap
 *>          =11: infinity arithmetic can be trusted not to trap
-*>          12 <= ISPEC <= 16:
+*>          12 <= ISPEC <= 17:
 *>               xHSEQR or related subroutines,
 *>               see IPARMQ for detailed explanation
 *> \endverbatim
@@ -132,8 +132,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *> \par Further Details:
@@ -162,10 +160,9 @@
 *  =====================================================================
       INTEGER FUNCTION ILAENV( ISPEC, NAME, OPTS, N1, N2, N3, N4 )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER*( * )    NAME, OPTS
@@ -176,8 +173,8 @@
 *
 *     .. Local Scalars ..
       INTEGER            I, IC, IZ, NB, NBMIN, NX
-      LOGICAL            CNAME, SNAME
-      CHARACTER          C1*1, C2*2, C4*2, C3*3, SUBNAM*6
+      LOGICAL            CNAME, SNAME, TWOSTAGE
+      CHARACTER          C1*1, C2*2, C4*2, C3*3, SUBNAM*16
 *     ..
 *     .. Intrinsic Functions ..
       INTRINSIC          CHAR, ICHAR, INT, MIN, REAL
@@ -189,8 +186,7 @@
 *     .. Executable Statements ..
 *
       GO TO ( 10, 10, 10, 80, 90, 100, 110, 120,
-     $        130, 140, 150, 160, 160, 160, 160, 160,
-     $        170, 170, 170, 170, 170 )ISPEC
+     $        130, 140, 150, 160, 160, 160, 160, 160, 160)ISPEC
 *
 *     Invalid value for ISPEC
 *
@@ -257,6 +253,8 @@
       C2 = SUBNAM( 2: 3 )
       C3 = SUBNAM( 4: 6 )
       C4 = C3( 2: 3 )
+      TWOSTAGE = LEN( SUBNAM ).GE.11
+     $           .AND. SUBNAM( 11: 11 ).EQ.'2'
 *
       GO TO ( 50, 60, 70 )ISPEC
 *
@@ -270,7 +268,16 @@
 *
       NB = 1
 *
-      IF( C2.EQ.'GE' ) THEN
+      IF( SUBNAM(2:6).EQ.'LAORH' ) THEN
+*
+*        This is for *LAORHR_GETRFNP routine
+*
+         IF( SNAME ) THEN
+             NB = 32
+         ELSE
+             NB = 32
+         END IF
+      ELSE IF( C2.EQ.'GE' ) THEN
          IF( C3.EQ.'TRF' ) THEN
             IF( SNAME ) THEN
                NB = 64
@@ -360,9 +367,17 @@
       ELSE IF( C2.EQ.'SY' ) THEN
          IF( C3.EQ.'TRF' ) THEN
             IF( SNAME ) THEN
-               NB = 64
+               IF( TWOSTAGE ) THEN
+                  NB = 192
+               ELSE
+                  NB = 64
+               END IF
             ELSE
-               NB = 64
+               IF( TWOSTAGE ) THEN
+                  NB = 192
+               ELSE
+                  NB = 64
+               END IF
             END IF
          ELSE IF( SNAME .AND. C3.EQ.'TRD' ) THEN
             NB = 32
@@ -371,7 +386,11 @@
          END IF
       ELSE IF( CNAME .AND. C2.EQ.'HE' ) THEN
          IF( C3.EQ.'TRF' ) THEN
-            NB = 64
+            IF( TWOSTAGE ) THEN
+               NB = 192
+            ELSE
+               NB = 64
+            END IF
          ELSE IF( C3.EQ.'TRD' ) THEN
             NB = 32
          ELSE IF( C3.EQ.'GST' ) THEN
@@ -664,7 +683,7 @@
 *
   140 CONTINUE
 *
-*     ISPEC = 10: ieee NaN arithmetic can be trusted not to trap
+*     ISPEC = 10: ieee and infinity NaN arithmetic can be trusted not to trap
 *
 *     ILAENV = 0
       ILAENV = 1
@@ -675,7 +694,7 @@
 *
   150 CONTINUE
 *
-*     ISPEC = 11: infinity arithmetic can be trusted not to trap
+*     ISPEC = 11: ieee infinity arithmetic can be trusted not to trap
 *
 *     ILAENV = 0
       ILAENV = 1
@@ -686,17 +705,10 @@
 *
   160 CONTINUE
 *
-*     12 <= ISPEC <= 16: xHSEQR or related subroutines.
+*     12 <= ISPEC <= 17: xHSEQR or related subroutines.
 *
       ILAENV = IPARMQ( ISPEC, NAME, OPTS, N1, N2, N3, N4 )
       RETURN
-*
-  170 CONTINUE
-*
-*     17 <= ISPEC <= 21: 2stage eigenvalues and SVD or related subroutines.
-*
-      ILAENV = IPARAM2STAGE( ISPEC, NAME, OPTS, N1, N2, N3, N4 )
-      RETURN
 *
 *     End of ILAENV
 *
diff --git a/lib/linalg/ilazlc.f b/lib/linalg/ilazlc.f
index 07dfc93e31..8af3430e61 100644
--- a/lib/linalg/ilazlc.f
+++ b/lib/linalg/ilazlc.f
@@ -71,17 +71,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERauxiliary
 *
 *  =====================================================================
       INTEGER FUNCTION ILAZLC( M, N, A, LDA )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            M, N, LDA
diff --git a/lib/linalg/ilazlr.f b/lib/linalg/ilazlr.f
index 4ca4ed1a44..e0134a6a35 100644
--- a/lib/linalg/ilazlr.f
+++ b/lib/linalg/ilazlr.f
@@ -71,17 +71,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERauxiliary
 *
 *  =====================================================================
       INTEGER FUNCTION ILAZLR( M, N, A, LDA )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            M, N, LDA
diff --git a/lib/linalg/iparmq.f b/lib/linalg/iparmq.f
index e576e0db01..54c05471ca 100644
--- a/lib/linalg/iparmq.f
+++ b/lib/linalg/iparmq.f
@@ -60,7 +60,7 @@
 *>                        invest in an (expensive) multi-shift QR sweep.
 *>                        If the aggressive early deflation subroutine
 *>                        finds LD converged eigenvalues from an order
-*>                        NW deflation window and LD.GT.(NW*NIBBLE)/100,
+*>                        NW deflation window and LD > (NW*NIBBLE)/100,
 *>                        then the next QR sweep is skipped and early
 *>                        deflation is applied immediately to the
 *>                        remaining active diagonal block.  Setting
@@ -100,17 +100,21 @@
 *>                        IPARMQ(ISPEC=16)=1 may be more efficient than
 *>                        IPARMQ(ISPEC=16)=2 despite the greater level of
 *>                        arithmetic work implied by the latter choice.)
+*>
+*>              ISPEC=17: (ICOST) An estimate of the relative cost of flops
+*>                        within the near-the-diagonal shift chase compared
+*>                        to flops within the BLAS calls of a QZ sweep.
 *> \endverbatim
 *>
 *> \param[in] NAME
 *> \verbatim
-*>          NAME is character string
+*>          NAME is CHARACTER string
 *>               Name of the calling subroutine
 *> \endverbatim
 *>
 *> \param[in] OPTS
 *> \verbatim
-*>          OPTS is character string
+*>          OPTS is CHARACTER string
 *>               This is a concatenation of the string arguments to
 *>               TTQRE.
 *> \endverbatim
@@ -147,8 +151,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2017
-*
 *> \ingroup OTHERauxiliary
 *
 *> \par Further Details:
@@ -184,8 +186,8 @@
 *>                        This depends on ILO, IHI and NS, the
 *>                        number of simultaneous shifts returned
 *>                        by IPARMQ(ISPEC=15).  The default for
-*>                        (IHI-ILO+1).LE.500 is NS.  The default
-*>                        for (IHI-ILO+1).GT.500 is 3*NS/2.
+*>                        (IHI-ILO+1) <= 500 is NS.  The default
+*>                        for (IHI-ILO+1) > 500 is 3*NS/2.
 *>
 *>       IPARMQ(ISPEC=14) Nibble crossover point.  Default: 14.
 *>
@@ -217,15 +219,18 @@
 *>       IPARMQ(ISPEC=16) Select structured matrix multiply.
 *>                        (See ISPEC=16 above for details.)
 *>                        Default: 3.
+*>
+*>       IPARMQ(ISPEC=17) Relative cost heuristic for blocksize selection.
+*>                        Expressed as a percentage.
+*>                        Default: 10.
 *> \endverbatim
 *>
 *  =====================================================================
       INTEGER FUNCTION IPARMQ( ISPEC, NAME, OPTS, N, ILO, IHI, LWORK )
 *
-*  -- LAPACK auxiliary routine (version 3.7.1) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2017
 *
 *     .. Scalar Arguments ..
       INTEGER            IHI, ILO, ISPEC, LWORK, N
@@ -233,12 +238,12 @@
 *
 *  ================================================================
 *     .. Parameters ..
-      INTEGER            INMIN, INWIN, INIBL, ISHFTS, IACC22
+      INTEGER            INMIN, INWIN, INIBL, ISHFTS, IACC22, ICOST
       PARAMETER          ( INMIN = 12, INWIN = 13, INIBL = 14,
-     $                   ISHFTS = 15, IACC22 = 16 )
-      INTEGER            NMIN, K22MIN, KACMIN, NIBBLE, KNWSWP
+     $                   ISHFTS = 15, IACC22 = 16, ICOST = 17 )
+      INTEGER            NMIN, K22MIN, KACMIN, NIBBLE, KNWSWP, RCOST
       PARAMETER          ( NMIN = 75, K22MIN = 14, KACMIN = 14,
-     $                   NIBBLE = 14, KNWSWP = 500 )
+     $                   NIBBLE = 14, KNWSWP = 500, RCOST = 10 )
       REAL               TWO
       PARAMETER          ( TWO = 2.0 )
 *     ..
@@ -384,6 +389,12 @@
      $         IPARMQ = 2
          END IF
 *
+      ELSE IF( ISPEC.EQ.ICOST ) THEN
+*
+*        === Relative cost of near-the-diagonal chase vs
+*            BLAS updates ===
+*
+         IPARMQ = RCOST
       ELSE
 *        ===== invalid value of ispec =====
          IPARMQ = -1
diff --git a/lib/linalg/lsame.f b/lib/linalg/lsame.f
index d819478696..6aa4007065 100644
--- a/lib/linalg/lsame.f
+++ b/lib/linalg/lsame.f
@@ -46,17 +46,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup aux_blas
 *
 *  =====================================================================
       LOGICAL FUNCTION LSAME(CA,CB)
 *
-*  -- Reference BLAS level1 routine (version 3.1) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER CA,CB
diff --git a/lib/linalg/xerbla.f b/lib/linalg/xerbla.f
index 4a0350988c..6b141499ee 100644
--- a/lib/linalg/xerbla.f
+++ b/lib/linalg/xerbla.f
@@ -63,17 +63,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup OTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE XERBLA( SRNAME, INFO )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER*(*)      SRNAME
diff --git a/lib/linalg/zaxpy.f b/lib/linalg/zaxpy.f
index b7b9ee69e4..35c0e4b892 100644
--- a/lib/linalg/zaxpy.f
+++ b/lib/linalg/zaxpy.f
@@ -72,8 +72,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level1
 *
 *> \par Further Details:
@@ -88,10 +86,9 @@
 *  =====================================================================
       SUBROUTINE ZAXPY(N,ZA,ZX,INCX,ZY,INCY)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       COMPLEX*16 ZA
@@ -136,4 +133,7 @@
       END IF
 *
       RETURN
+*
+*     End of ZAXPY
+*
       END
diff --git a/lib/linalg/zcopy.f b/lib/linalg/zcopy.f
index 3777079730..1efcdb6b0f 100644
--- a/lib/linalg/zcopy.f
+++ b/lib/linalg/zcopy.f
@@ -65,8 +65,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level1
 *
 *> \par Further Details:
@@ -81,10 +79,9 @@
 *  =====================================================================
       SUBROUTINE ZCOPY(N,ZX,INCX,ZY,INCY)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER INCX,INCY,N
@@ -122,4 +119,7 @@
          END DO
       END IF
       RETURN
+*
+*     End of ZCOPY
+*
       END
diff --git a/lib/linalg/zdotc.f b/lib/linalg/zdotc.f
index e6cd11b21d..bcc29e2dad 100644
--- a/lib/linalg/zdotc.f
+++ b/lib/linalg/zdotc.f
@@ -39,7 +39,7 @@
 *>
 *> \param[in] ZX
 *> \verbatim
-*>          ZX is REAL array, dimension ( 1 + ( N - 1 )*abs( INCX ) )
+*>          ZX is COMPLEX*16 array, dimension ( 1 + ( N - 1 )*abs( INCX ) )
 *> \endverbatim
 *>
 *> \param[in] INCX
@@ -50,7 +50,7 @@
 *>
 *> \param[in] ZY
 *> \verbatim
-*>          ZY is REAL array, dimension ( 1 + ( N - 1 )*abs( INCY ) )
+*>          ZY is COMPLEX*16 array, dimension ( 1 + ( N - 1 )*abs( INCY ) )
 *> \endverbatim
 *>
 *> \param[in] INCY
@@ -67,8 +67,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level1
 *
 *> \par Further Details:
@@ -83,10 +81,9 @@
 *  =====================================================================
       COMPLEX*16 FUNCTION ZDOTC(N,ZX,INCX,ZY,INCY)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER INCX,INCY,N
@@ -131,4 +128,7 @@
       END IF
       ZDOTC = ZTEMP
       RETURN
+*
+*     End of ZDOTC
+*
       END
diff --git a/lib/linalg/zdrot.f b/lib/linalg/zdrot.f
new file mode 100644
index 0000000000..3145561d67
--- /dev/null
+++ b/lib/linalg/zdrot.f
@@ -0,0 +1,153 @@
+*> \brief \b ZDROT
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZDROT( N, ZX, INCX, ZY, INCY, C, S )
+*
+*       .. Scalar Arguments ..
+*       INTEGER            INCX, INCY, N
+*       DOUBLE PRECISION   C, S
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         ZX( * ), ZY( * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> Applies a plane rotation, where the cos and sin (c and s) are real
+*> and the vectors cx and cy are complex.
+*> jack dongarra, linpack, 3/11/78.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>           On entry, N specifies the order of the vectors cx and cy.
+*>           N must be at least zero.
+*> \endverbatim
+*>
+*> \param[in,out] ZX
+*> \verbatim
+*>          ZX is COMPLEX*16 array, dimension at least
+*>           ( 1 + ( N - 1 )*abs( INCX ) ).
+*>           Before entry, the incremented array ZX must contain the n
+*>           element vector cx. On exit, ZX is overwritten by the updated
+*>           vector cx.
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*>          INCX is INTEGER
+*>           On entry, INCX specifies the increment for the elements of
+*>           ZX. INCX must not be zero.
+*> \endverbatim
+*>
+*> \param[in,out] ZY
+*> \verbatim
+*>          ZY is COMPLEX*16 array, dimension at least
+*>           ( 1 + ( N - 1 )*abs( INCY ) ).
+*>           Before entry, the incremented array ZY must contain the n
+*>           element vector cy. On exit, ZY is overwritten by the updated
+*>           vector cy.
+*> \endverbatim
+*>
+*> \param[in] INCY
+*> \verbatim
+*>          INCY is INTEGER
+*>           On entry, INCY specifies the increment for the elements of
+*>           ZY. INCY must not be zero.
+*> \endverbatim
+*>
+*> \param[in] C
+*> \verbatim
+*>          C is DOUBLE PRECISION
+*>           On entry, C specifies the cosine, cos.
+*> \endverbatim
+*>
+*> \param[in] S
+*> \verbatim
+*>          S is DOUBLE PRECISION
+*>           On entry, S specifies the sine, sin.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup complex16_blas_level1
+*
+*  =====================================================================
+      SUBROUTINE ZDROT( N, ZX, INCX, ZY, INCY, C, S )
+*
+*  -- Reference BLAS level1 routine --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      INTEGER            INCX, INCY, N
+      DOUBLE PRECISION   C, S
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         ZX( * ), ZY( * )
+*     ..
+*
+* =====================================================================
+*
+*     .. Local Scalars ..
+      INTEGER            I, IX, IY
+      COMPLEX*16         CTEMP
+*     ..
+*     .. Executable Statements ..
+*
+      IF( N.LE.0 )
+     $   RETURN
+      IF( INCX.EQ.1 .AND. INCY.EQ.1 ) THEN
+*
+*        code for both increments equal to 1
+*
+         DO I = 1, N
+            CTEMP = C*ZX( I ) + S*ZY( I )
+            ZY( I ) = C*ZY( I ) - S*ZX( I )
+            ZX( I ) = CTEMP
+         END DO
+      ELSE
+*
+*        code for unequal increments or equal increments not equal
+*          to 1
+*
+         IX = 1
+         IY = 1
+         IF( INCX.LT.0 )
+     $      IX = ( -N+1 )*INCX + 1
+         IF( INCY.LT.0 )
+     $      IY = ( -N+1 )*INCY + 1
+         DO I = 1, N
+            CTEMP = C*ZX( IX ) + S*ZY( IY )
+            ZY( IY ) = C*ZY( IY ) - S*ZX( IX )
+            ZX( IX ) = CTEMP
+            IX = IX + INCX
+            IY = IY + INCY
+         END DO
+      END IF
+      RETURN
+*
+*     End of ZDROT
+*
+      END
diff --git a/lib/linalg/zdscal.f b/lib/linalg/zdscal.f
index 71d4da55be..b3546ba206 100644
--- a/lib/linalg/zdscal.f
+++ b/lib/linalg/zdscal.f
@@ -61,8 +61,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level1
 *
 *> \par Further Details:
@@ -78,10 +76,9 @@
 *  =====================================================================
       SUBROUTINE ZDSCAL(N,DA,ZX,INCX)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION DA
@@ -117,4 +114,7 @@
          END DO
       END IF
       RETURN
+*
+*     End of ZDSCAL
+*
       END
diff --git a/lib/linalg/zgemm.f b/lib/linalg/zgemm.f
index c3ac7551d1..0b712f1b73 100644
--- a/lib/linalg/zgemm.f
+++ b/lib/linalg/zgemm.f
@@ -166,8 +166,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level3
 *
 *> \par Further Details:
@@ -187,10 +185,9 @@
 *  =====================================================================
       SUBROUTINE ZGEMM(TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
 *
-*  -- Reference BLAS level3 routine (version 3.7.0) --
+*  -- Reference BLAS level3 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       COMPLEX*16 ALPHA,BETA
@@ -215,7 +212,7 @@
 *     ..
 *     .. Local Scalars ..
       COMPLEX*16 TEMP
-      INTEGER I,INFO,J,L,NCOLA,NROWA,NROWB
+      INTEGER I,INFO,J,L,NROWA,NROWB
       LOGICAL CONJA,CONJB,NOTA,NOTB
 *     ..
 *     .. Parameters ..
@@ -228,8 +225,7 @@
 *     Set  NOTA  and  NOTB  as  true if  A  and  B  respectively are not
 *     conjugated or transposed, set  CONJA and CONJB  as true if  A  and
 *     B  respectively are to be  transposed but  not conjugated  and set
-*     NROWA, NCOLA and  NROWB  as the number of rows and  columns  of  A
-*     and the number of rows of  B  respectively.
+*     NROWA and NROWB  as the number of rows  of  A  and  B  respectively.
 *
       NOTA = LSAME(TRANSA,'N')
       NOTB = LSAME(TRANSB,'N')
@@ -237,10 +233,8 @@
       CONJB = LSAME(TRANSB,'C')
       IF (NOTA) THEN
           NROWA = M
-          NCOLA = K
       ELSE
           NROWA = K
-          NCOLA = M
       END IF
       IF (NOTB) THEN
           NROWB = K
@@ -478,6 +472,6 @@
 *
       RETURN
 *
-*     End of ZGEMM .
+*     End of ZGEMM
 *
       END
diff --git a/lib/linalg/zgemv.f b/lib/linalg/zgemv.f
index 7088d383f4..2664454b94 100644
--- a/lib/linalg/zgemv.f
+++ b/lib/linalg/zgemv.f
@@ -136,8 +136,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level2
 *
 *> \par Further Details:
@@ -158,10 +156,9 @@
 *  =====================================================================
       SUBROUTINE ZGEMV(TRANS,M,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
 *
-*  -- Reference BLAS level2 routine (version 3.7.0) --
+*  -- Reference BLAS level2 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       COMPLEX*16 ALPHA,BETA
@@ -345,6 +342,6 @@
 *
       RETURN
 *
-*     End of ZGEMV .
+*     End of ZGEMV
 *
       END
diff --git a/lib/linalg/zgerc.f b/lib/linalg/zgerc.f
index 058dccfc1c..2eb4349367 100644
--- a/lib/linalg/zgerc.f
+++ b/lib/linalg/zgerc.f
@@ -109,8 +109,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level2
 *
 *> \par Further Details:
@@ -130,10 +128,9 @@
 *  =====================================================================
       SUBROUTINE ZGERC(M,N,ALPHA,X,INCX,Y,INCY,A,LDA)
 *
-*  -- Reference BLAS level2 routine (version 3.7.0) --
+*  -- Reference BLAS level2 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       COMPLEX*16 ALPHA
@@ -222,6 +219,6 @@
 *
       RETURN
 *
-*     End of ZGERC .
+*     End of ZGERC
 *
       END
diff --git a/lib/linalg/zheev.f b/lib/linalg/zheev.f
index 3e87778740..59af34a742 100644
--- a/lib/linalg/zheev.f
+++ b/lib/linalg/zheev.f
@@ -132,18 +132,15 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16HEeigen
 *
 *  =====================================================================
       SUBROUTINE ZHEEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, RWORK,
      $                  INFO )
 *
-*  -- LAPACK driver routine (version 3.7.0) --
+*  -- LAPACK driver routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          JOBZ, UPLO
@@ -224,7 +221,7 @@
       END IF
 *
       IF( N.EQ.1 ) THEN
-         W( 1 ) = A( 1, 1 )
+         W( 1 ) = DBLE( A( 1, 1 ) )
          WORK( 1 ) = 1
          IF( WANTZ )
      $      A( 1, 1 ) = CONE
diff --git a/lib/linalg/zheevd.f b/lib/linalg/zheevd.f
new file mode 100644
index 0000000000..a6484eb032
--- /dev/null
+++ b/lib/linalg/zheevd.f
@@ -0,0 +1,395 @@
+*> \brief <b> ZHEEVD computes the eigenvalues and, optionally, the left and/or right eigenvectors for HE matrices</b>
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZHEEVD + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zheevd.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zheevd.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zheevd.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZHEEVD( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, RWORK,
+*                          LRWORK, IWORK, LIWORK, INFO )
+*
+*       .. Scalar Arguments ..
+*       CHARACTER          JOBZ, UPLO
+*       INTEGER            INFO, LDA, LIWORK, LRWORK, LWORK, N
+*       ..
+*       .. Array Arguments ..
+*       INTEGER            IWORK( * )
+*       DOUBLE PRECISION   RWORK( * ), W( * )
+*       COMPLEX*16         A( LDA, * ), WORK( * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZHEEVD computes all eigenvalues and, optionally, eigenvectors of a
+*> complex Hermitian matrix A.  If eigenvectors are desired, it uses a
+*> divide and conquer algorithm.
+*>
+*> The divide and conquer algorithm makes very mild assumptions about
+*> floating point arithmetic. It will work on machines with a guard
+*> digit in add/subtract, or on those binary machines without guard
+*> digits which subtract like the Cray X-MP, Cray Y-MP, Cray C-90, or
+*> Cray-2. It could conceivably fail on hexadecimal or decimal machines
+*> without guard digits, but we know of none.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] JOBZ
+*> \verbatim
+*>          JOBZ is CHARACTER*1
+*>          = 'N':  Compute eigenvalues only;
+*>          = 'V':  Compute eigenvalues and eigenvectors.
+*> \endverbatim
+*>
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          = 'U':  Upper triangle of A is stored;
+*>          = 'L':  Lower triangle of A is stored.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix A.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA, N)
+*>          On entry, the Hermitian matrix A.  If UPLO = 'U', the
+*>          leading N-by-N upper triangular part of A contains the
+*>          upper triangular part of the matrix A.  If UPLO = 'L',
+*>          the leading N-by-N lower triangular part of A contains
+*>          the lower triangular part of the matrix A.
+*>          On exit, if JOBZ = 'V', then if INFO = 0, A contains the
+*>          orthonormal eigenvectors of the matrix A.
+*>          If JOBZ = 'N', then on exit the lower triangle (if UPLO='L')
+*>          or the upper triangle (if UPLO='U') of A, including the
+*>          diagonal, is destroyed.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] W
+*> \verbatim
+*>          W is DOUBLE PRECISION array, dimension (N)
+*>          If INFO = 0, the eigenvalues in ascending order.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
+*>          On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*>          LWORK is INTEGER
+*>          The length of the array WORK.
+*>          If N <= 1,                LWORK must be at least 1.
+*>          If JOBZ  = 'N' and N > 1, LWORK must be at least N + 1.
+*>          If JOBZ  = 'V' and N > 1, LWORK must be at least 2*N + N**2.
+*>
+*>          If LWORK = -1, then a workspace query is assumed; the routine
+*>          only calculates the optimal sizes of the WORK, RWORK and
+*>          IWORK arrays, returns these values as the first entries of
+*>          the WORK, RWORK and IWORK arrays, and no error message
+*>          related to LWORK or LRWORK or LIWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] RWORK
+*> \verbatim
+*>          RWORK is DOUBLE PRECISION array,
+*>                                         dimension (LRWORK)
+*>          On exit, if INFO = 0, RWORK(1) returns the optimal LRWORK.
+*> \endverbatim
+*>
+*> \param[in] LRWORK
+*> \verbatim
+*>          LRWORK is INTEGER
+*>          The dimension of the array RWORK.
+*>          If N <= 1,                LRWORK must be at least 1.
+*>          If JOBZ  = 'N' and N > 1, LRWORK must be at least N.
+*>          If JOBZ  = 'V' and N > 1, LRWORK must be at least
+*>                         1 + 5*N + 2*N**2.
+*>
+*>          If LRWORK = -1, then a workspace query is assumed; the
+*>          routine only calculates the optimal sizes of the WORK, RWORK
+*>          and IWORK arrays, returns these values as the first entries
+*>          of the WORK, RWORK and IWORK arrays, and no error message
+*>          related to LWORK or LRWORK or LIWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] IWORK
+*> \verbatim
+*>          IWORK is INTEGER array, dimension (MAX(1,LIWORK))
+*>          On exit, if INFO = 0, IWORK(1) returns the optimal LIWORK.
+*> \endverbatim
+*>
+*> \param[in] LIWORK
+*> \verbatim
+*>          LIWORK is INTEGER
+*>          The dimension of the array IWORK.
+*>          If N <= 1,                LIWORK must be at least 1.
+*>          If JOBZ  = 'N' and N > 1, LIWORK must be at least 1.
+*>          If JOBZ  = 'V' and N > 1, LIWORK must be at least 3 + 5*N.
+*>
+*>          If LIWORK = -1, then a workspace query is assumed; the
+*>          routine only calculates the optimal sizes of the WORK, RWORK
+*>          and IWORK arrays, returns these values as the first entries
+*>          of the WORK, RWORK and IWORK arrays, and no error message
+*>          related to LWORK or LRWORK or LIWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*>          > 0:  if INFO = i and JOBZ = 'N', then the algorithm failed
+*>                to converge; i off-diagonal elements of an intermediate
+*>                tridiagonal form did not converge to zero;
+*>                if INFO = i and JOBZ = 'V', then the algorithm failed
+*>                to compute an eigenvalue while working on the submatrix
+*>                lying in rows and columns INFO/(N+1) through
+*>                mod(INFO,N+1).
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup complex16HEeigen
+*
+*> \par Further Details:
+*  =====================
+*>
+*>  Modified description of INFO. Sven, 16 Feb 05.
+*
+*> \par Contributors:
+*  ==================
+*>
+*> Jeff Rutter, Computer Science Division, University of California
+*> at Berkeley, USA
+*>
+*  =====================================================================
+      SUBROUTINE ZHEEVD( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, RWORK,
+     $                   LRWORK, IWORK, LIWORK, INFO )
+*
+*  -- LAPACK driver routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      CHARACTER          JOBZ, UPLO
+      INTEGER            INFO, LDA, LIWORK, LRWORK, LWORK, N
+*     ..
+*     .. Array Arguments ..
+      INTEGER            IWORK( * )
+      DOUBLE PRECISION   RWORK( * ), W( * )
+      COMPLEX*16         A( LDA, * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ZERO, ONE
+      PARAMETER          ( ZERO = 0.0D0, ONE = 1.0D0 )
+      COMPLEX*16         CONE
+      PARAMETER          ( CONE = ( 1.0D0, 0.0D0 ) )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            LOWER, LQUERY, WANTZ
+      INTEGER            IINFO, IMAX, INDE, INDRWK, INDTAU, INDWK2,
+     $                   INDWRK, ISCALE, LIOPT, LIWMIN, LLRWK, LLWORK,
+     $                   LLWRK2, LOPT, LROPT, LRWMIN, LWMIN
+      DOUBLE PRECISION   ANRM, BIGNUM, EPS, RMAX, RMIN, SAFMIN, SIGMA,
+     $                   SMLNUM
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      INTEGER            ILAENV
+      DOUBLE PRECISION   DLAMCH, ZLANHE
+      EXTERNAL           LSAME, ILAENV, DLAMCH, ZLANHE
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DSCAL, DSTERF, XERBLA, ZHETRD, ZLACPY, ZLASCL,
+     $                   ZSTEDC, ZUNMTR
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX, SQRT
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters.
+*
+      WANTZ = LSAME( JOBZ, 'V' )
+      LOWER = LSAME( UPLO, 'L' )
+      LQUERY = ( LWORK.EQ.-1 .OR. LRWORK.EQ.-1 .OR. LIWORK.EQ.-1 )
+*
+      INFO = 0
+      IF( .NOT.( WANTZ .OR. LSAME( JOBZ, 'N' ) ) ) THEN
+         INFO = -1
+      ELSE IF( .NOT.( LOWER .OR. LSAME( UPLO, 'U' ) ) ) THEN
+         INFO = -2
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -3
+      ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+         INFO = -5
+      END IF
+*
+      IF( INFO.EQ.0 ) THEN
+         IF( N.LE.1 ) THEN
+            LWMIN = 1
+            LRWMIN = 1
+            LIWMIN = 1
+            LOPT = LWMIN
+            LROPT = LRWMIN
+            LIOPT = LIWMIN
+         ELSE
+            IF( WANTZ ) THEN
+               LWMIN = 2*N + N*N
+               LRWMIN = 1 + 5*N + 2*N**2
+               LIWMIN = 3 + 5*N
+            ELSE
+               LWMIN = N + 1
+               LRWMIN = N
+               LIWMIN = 1
+            END IF
+            LOPT = MAX( LWMIN, N +
+     $                  ILAENV( 1, 'ZHETRD', UPLO, N, -1, -1, -1 ) )
+            LROPT = LRWMIN
+            LIOPT = LIWMIN
+         END IF
+         WORK( 1 ) = LOPT
+         RWORK( 1 ) = LROPT
+         IWORK( 1 ) = LIOPT
+*
+         IF( LWORK.LT.LWMIN .AND. .NOT.LQUERY ) THEN
+            INFO = -8
+         ELSE IF( LRWORK.LT.LRWMIN .AND. .NOT.LQUERY ) THEN
+            INFO = -10
+         ELSE IF( LIWORK.LT.LIWMIN .AND. .NOT.LQUERY ) THEN
+            INFO = -12
+         END IF
+      END IF
+*
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZHEEVD', -INFO )
+         RETURN
+      ELSE IF( LQUERY ) THEN
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 )
+     $   RETURN
+*
+      IF( N.EQ.1 ) THEN
+         W( 1 ) = DBLE( A( 1, 1 ) )
+         IF( WANTZ )
+     $      A( 1, 1 ) = CONE
+         RETURN
+      END IF
+*
+*     Get machine constants.
+*
+      SAFMIN = DLAMCH( 'Safe minimum' )
+      EPS = DLAMCH( 'Precision' )
+      SMLNUM = SAFMIN / EPS
+      BIGNUM = ONE / SMLNUM
+      RMIN = SQRT( SMLNUM )
+      RMAX = SQRT( BIGNUM )
+*
+*     Scale matrix to allowable range, if necessary.
+*
+      ANRM = ZLANHE( 'M', UPLO, N, A, LDA, RWORK )
+      ISCALE = 0
+      IF( ANRM.GT.ZERO .AND. ANRM.LT.RMIN ) THEN
+         ISCALE = 1
+         SIGMA = RMIN / ANRM
+      ELSE IF( ANRM.GT.RMAX ) THEN
+         ISCALE = 1
+         SIGMA = RMAX / ANRM
+      END IF
+      IF( ISCALE.EQ.1 )
+     $   CALL ZLASCL( UPLO, 0, 0, ONE, SIGMA, N, N, A, LDA, INFO )
+*
+*     Call ZHETRD to reduce Hermitian matrix to tridiagonal form.
+*
+      INDE = 1
+      INDTAU = 1
+      INDWRK = INDTAU + N
+      INDRWK = INDE + N
+      INDWK2 = INDWRK + N*N
+      LLWORK = LWORK - INDWRK + 1
+      LLWRK2 = LWORK - INDWK2 + 1
+      LLRWK = LRWORK - INDRWK + 1
+      CALL ZHETRD( UPLO, N, A, LDA, W, RWORK( INDE ), WORK( INDTAU ),
+     $             WORK( INDWRK ), LLWORK, IINFO )
+*
+*     For eigenvalues only, call DSTERF.  For eigenvectors, first call
+*     ZSTEDC to generate the eigenvector matrix, WORK(INDWRK), of the
+*     tridiagonal matrix, then call ZUNMTR to multiply it to the
+*     Householder transformations represented as Householder vectors in
+*     A.
+*
+      IF( .NOT.WANTZ ) THEN
+         CALL DSTERF( N, W, RWORK( INDE ), INFO )
+      ELSE
+         CALL ZSTEDC( 'I', N, W, RWORK( INDE ), WORK( INDWRK ), N,
+     $                WORK( INDWK2 ), LLWRK2, RWORK( INDRWK ), LLRWK,
+     $                IWORK, LIWORK, INFO )
+         CALL ZUNMTR( 'L', UPLO, 'N', N, N, A, LDA, WORK( INDTAU ),
+     $                WORK( INDWRK ), N, WORK( INDWK2 ), LLWRK2, IINFO )
+         CALL ZLACPY( 'A', N, N, WORK( INDWRK ), N, A, LDA )
+      END IF
+*
+*     If matrix was scaled, then rescale eigenvalues appropriately.
+*
+      IF( ISCALE.EQ.1 ) THEN
+         IF( INFO.EQ.0 ) THEN
+            IMAX = N
+         ELSE
+            IMAX = INFO - 1
+         END IF
+         CALL DSCAL( IMAX, ONE / SIGMA, W, 1 )
+      END IF
+*
+      WORK( 1 ) = LOPT
+      RWORK( 1 ) = LROPT
+      IWORK( 1 ) = LIOPT
+*
+      RETURN
+*
+*     End of ZHEEVD
+*
+      END
diff --git a/lib/linalg/zhemv.f b/lib/linalg/zhemv.f
index 3ea0753f40..dad68bf25b 100644
--- a/lib/linalg/zhemv.f
+++ b/lib/linalg/zhemv.f
@@ -132,8 +132,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level2
 *
 *> \par Further Details:
@@ -154,10 +152,9 @@
 *  =====================================================================
       SUBROUTINE ZHEMV(UPLO,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
 *
-*  -- Reference BLAS level2 routine (version 3.7.0) --
+*  -- Reference BLAS level2 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       COMPLEX*16 ALPHA,BETA
@@ -332,6 +329,6 @@
 *
       RETURN
 *
-*     End of ZHEMV .
+*     End of ZHEMV
 *
       END
diff --git a/lib/linalg/zher2.f b/lib/linalg/zher2.f
index e3a383189d..d1f2b57ec4 100644
--- a/lib/linalg/zher2.f
+++ b/lib/linalg/zher2.f
@@ -129,8 +129,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level2
 *
 *> \par Further Details:
@@ -150,10 +148,9 @@
 *  =====================================================================
       SUBROUTINE ZHER2(UPLO,N,ALPHA,X,INCX,Y,INCY,A,LDA)
 *
-*  -- Reference BLAS level2 routine (version 3.7.0) --
+*  -- Reference BLAS level2 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       COMPLEX*16 ALPHA
@@ -312,6 +309,6 @@
 *
       RETURN
 *
-*     End of ZHER2 .
+*     End of ZHER2
 *
       END
diff --git a/lib/linalg/zher2k.f b/lib/linalg/zher2k.f
index 474c65e575..5c75083cd5 100644
--- a/lib/linalg/zher2k.f
+++ b/lib/linalg/zher2k.f
@@ -174,8 +174,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level3
 *
 *> \par Further Details:
@@ -198,10 +196,9 @@
 *  =====================================================================
       SUBROUTINE ZHER2K(UPLO,TRANS,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
 *
-*  -- Reference BLAS level3 routine (version 3.7.0) --
+*  -- Reference BLAS level3 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       COMPLEX*16 ALPHA
@@ -438,6 +435,6 @@
 *
       RETURN
 *
-*     End of ZHER2K.
+*     End of ZHER2K
 *
       END
diff --git a/lib/linalg/zhetd2.f b/lib/linalg/zhetd2.f
index 6c5b8aae3d..a6d900b7c7 100644
--- a/lib/linalg/zhetd2.f
+++ b/lib/linalg/zhetd2.f
@@ -122,8 +122,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16HEcomputational
 *
 *> \par Further Details:
@@ -175,10 +173,9 @@
 *  =====================================================================
       SUBROUTINE ZHETD2( UPLO, N, A, LDA, D, E, TAU, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
@@ -248,7 +245,7 @@
 *
             ALPHA = A( I, I+1 )
             CALL ZLARFG( I, ALPHA, A( 1, I+1 ), 1, TAUI )
-            E( I ) = ALPHA
+            E( I ) = DBLE( ALPHA )
 *
             IF( TAUI.NE.ZERO ) THEN
 *
@@ -276,10 +273,10 @@
                A( I, I ) = DBLE( A( I, I ) )
             END IF
             A( I, I+1 ) = E( I )
-            D( I+1 ) = A( I+1, I+1 )
+            D( I+1 ) = DBLE( A( I+1, I+1 ) )
             TAU( I ) = TAUI
    10    CONTINUE
-         D( 1 ) = A( 1, 1 )
+         D( 1 ) = DBLE( A( 1, 1 ) )
       ELSE
 *
 *        Reduce the lower triangle of A
@@ -292,7 +289,7 @@
 *
             ALPHA = A( I+1, I )
             CALL ZLARFG( N-I, ALPHA, A( MIN( I+2, N ), I ), 1, TAUI )
-            E( I ) = ALPHA
+            E( I ) = DBLE( ALPHA )
 *
             IF( TAUI.NE.ZERO ) THEN
 *
@@ -321,10 +318,10 @@
                A( I+1, I+1 ) = DBLE( A( I+1, I+1 ) )
             END IF
             A( I+1, I ) = E( I )
-            D( I ) = A( I, I )
+            D( I ) = DBLE( A( I, I ) )
             TAU( I ) = TAUI
    20    CONTINUE
-         D( N ) = A( N, N )
+         D( N ) = DBLE( A( N, N ) )
       END IF
 *
       RETURN
diff --git a/lib/linalg/zhetrd.f b/lib/linalg/zhetrd.f
index 51c9fc2ec9..5b7d6546cc 100644
--- a/lib/linalg/zhetrd.f
+++ b/lib/linalg/zhetrd.f
@@ -139,8 +139,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16HEcomputational
 *
 *> \par Further Details:
@@ -192,10 +190,9 @@
 *  =====================================================================
       SUBROUTINE ZHETRD( UPLO, N, A, LDA, D, E, TAU, WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
@@ -328,7 +325,7 @@
 *
             DO 10 J = I, I + NB - 1
                A( J-1, J ) = E( J-1 )
-               D( J ) = A( J, J )
+               D( J ) = DBLE( A( J, J ) )
    10       CONTINUE
    20    CONTINUE
 *
@@ -360,7 +357,7 @@
 *
             DO 30 J = I, I + NB - 1
                A( J+1, J ) = E( J )
-               D( J ) = A( J, J )
+               D( J ) = DBLE( A( J, J ) )
    30       CONTINUE
    40    CONTINUE
 *
diff --git a/lib/linalg/zhpr.f b/lib/linalg/zhpr.f
index af82dfbd8c..2ba5774a21 100644
--- a/lib/linalg/zhpr.f
+++ b/lib/linalg/zhpr.f
@@ -109,8 +109,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level2
 *
 *> \par Further Details:
@@ -130,10 +128,9 @@
 *  =====================================================================
       SUBROUTINE ZHPR(UPLO,N,ALPHA,X,INCX,AP)
 *
-*  -- Reference BLAS level2 routine (version 3.7.0) --
+*  -- Reference BLAS level2 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       DOUBLE PRECISION ALPHA
@@ -274,6 +271,6 @@
 *
       RETURN
 *
-*     End of ZHPR  .
+*     End of ZHPR
 *
       END
diff --git a/lib/linalg/zlacgv.f b/lib/linalg/zlacgv.f
index 1e3ca6e73f..dc935e08f4 100644
--- a/lib/linalg/zlacgv.f
+++ b/lib/linalg/zlacgv.f
@@ -67,17 +67,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE ZLACGV( N, X, INCX )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INCX, N
diff --git a/lib/linalg/zlacpy.f b/lib/linalg/zlacpy.f
new file mode 100644
index 0000000000..06017509e0
--- /dev/null
+++ b/lib/linalg/zlacpy.f
@@ -0,0 +1,156 @@
+*> \brief \b ZLACPY copies all or part of one two-dimensional array to another.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLACPY + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlacpy.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlacpy.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlacpy.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZLACPY( UPLO, M, N, A, LDA, B, LDB )
+*
+*       .. Scalar Arguments ..
+*       CHARACTER          UPLO
+*       INTEGER            LDA, LDB, M, N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * ), B( LDB, * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLACPY copies all or part of a two-dimensional matrix A to another
+*> matrix B.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          Specifies the part of the matrix A to be copied to B.
+*>          = 'U':      Upper triangular part
+*>          = 'L':      Lower triangular part
+*>          Otherwise:  All of the matrix A
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix A.  M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix A.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,N)
+*>          The m by n matrix A.  If UPLO = 'U', only the upper trapezium
+*>          is accessed; if UPLO = 'L', only the lower trapezium is
+*>          accessed.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[out] B
+*> \verbatim
+*>          B is COMPLEX*16 array, dimension (LDB,N)
+*>          On exit, B = A in the locations specified by UPLO.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*>          LDB is INTEGER
+*>          The leading dimension of the array B.  LDB >= max(1,M).
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*  =====================================================================
+      SUBROUTINE ZLACPY( UPLO, M, N, A, LDA, B, LDB )
+*
+*  -- LAPACK auxiliary routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      CHARACTER          UPLO
+      INTEGER            LDA, LDB, M, N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * ), B( LDB, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Local Scalars ..
+      INTEGER            I, J
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      EXTERNAL           LSAME
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MIN
+*     ..
+*     .. Executable Statements ..
+*
+      IF( LSAME( UPLO, 'U' ) ) THEN
+         DO 20 J = 1, N
+            DO 10 I = 1, MIN( J, M )
+               B( I, J ) = A( I, J )
+   10       CONTINUE
+   20    CONTINUE
+*
+      ELSE IF( LSAME( UPLO, 'L' ) ) THEN
+         DO 40 J = 1, N
+            DO 30 I = J, M
+               B( I, J ) = A( I, J )
+   30       CONTINUE
+   40    CONTINUE
+*
+      ELSE
+         DO 60 J = 1, N
+            DO 50 I = 1, M
+               B( I, J ) = A( I, J )
+   50       CONTINUE
+   60    CONTINUE
+      END IF
+*
+      RETURN
+*
+*     End of ZLACPY
+*
+      END
diff --git a/lib/linalg/zlacrm.f b/lib/linalg/zlacrm.f
new file mode 100644
index 0000000000..ce8b9b02c5
--- /dev/null
+++ b/lib/linalg/zlacrm.f
@@ -0,0 +1,182 @@
+*> \brief \b ZLACRM multiplies a complex matrix by a square real matrix.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLACRM + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlacrm.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlacrm.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlacrm.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZLACRM( M, N, A, LDA, B, LDB, C, LDC, RWORK )
+*
+*       .. Scalar Arguments ..
+*       INTEGER            LDA, LDB, LDC, M, N
+*       ..
+*       .. Array Arguments ..
+*       DOUBLE PRECISION   B( LDB, * ), RWORK( * )
+*       COMPLEX*16         A( LDA, * ), C( LDC, * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLACRM performs a very simple matrix-matrix multiplication:
+*>          C := A * B,
+*> where A is M by N and complex; B is N by N and real;
+*> C is M by N and complex.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix A and of the matrix C.
+*>          M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns and rows of the matrix B and
+*>          the number of columns of the matrix C.
+*>          N >= 0.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA, N)
+*>          On entry, A contains the M by N matrix A.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A. LDA >=max(1,M).
+*> \endverbatim
+*>
+*> \param[in] B
+*> \verbatim
+*>          B is DOUBLE PRECISION array, dimension (LDB, N)
+*>          On entry, B contains the N by N matrix B.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*>          LDB is INTEGER
+*>          The leading dimension of the array B. LDB >=max(1,N).
+*> \endverbatim
+*>
+*> \param[out] C
+*> \verbatim
+*>          C is COMPLEX*16 array, dimension (LDC, N)
+*>          On exit, C contains the M by N matrix C.
+*> \endverbatim
+*>
+*> \param[in] LDC
+*> \verbatim
+*>          LDC is INTEGER
+*>          The leading dimension of the array C. LDC >=max(1,N).
+*> \endverbatim
+*>
+*> \param[out] RWORK
+*> \verbatim
+*>          RWORK is DOUBLE PRECISION array, dimension (2*M*N)
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*  =====================================================================
+      SUBROUTINE ZLACRM( M, N, A, LDA, B, LDB, C, LDC, RWORK )
+*
+*  -- LAPACK auxiliary routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      INTEGER            LDA, LDB, LDC, M, N
+*     ..
+*     .. Array Arguments ..
+      DOUBLE PRECISION   B( LDB, * ), RWORK( * )
+      COMPLEX*16         A( LDA, * ), C( LDC, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ONE, ZERO
+      PARAMETER          ( ONE = 1.0D0, ZERO = 0.0D0 )
+*     ..
+*     .. Local Scalars ..
+      INTEGER            I, J, L
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          DBLE, DCMPLX, DIMAG
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DGEMM
+*     ..
+*     .. Executable Statements ..
+*
+*     Quick return if possible.
+*
+      IF( ( M.EQ.0 ) .OR. ( N.EQ.0 ) )
+     $   RETURN
+*
+      DO 20 J = 1, N
+         DO 10 I = 1, M
+            RWORK( ( J-1 )*M+I ) = DBLE( A( I, J ) )
+   10    CONTINUE
+   20 CONTINUE
+*
+      L = M*N + 1
+      CALL DGEMM( 'N', 'N', M, N, N, ONE, RWORK, M, B, LDB, ZERO,
+     $            RWORK( L ), M )
+      DO 40 J = 1, N
+         DO 30 I = 1, M
+            C( I, J ) = RWORK( L+( J-1 )*M+I-1 )
+   30    CONTINUE
+   40 CONTINUE
+*
+      DO 60 J = 1, N
+         DO 50 I = 1, M
+            RWORK( ( J-1 )*M+I ) = DIMAG( A( I, J ) )
+   50    CONTINUE
+   60 CONTINUE
+      CALL DGEMM( 'N', 'N', M, N, N, ONE, RWORK, M, B, LDB, ZERO,
+     $            RWORK( L ), M )
+      DO 80 J = 1, N
+         DO 70 I = 1, M
+            C( I, J ) = DCMPLX( DBLE( C( I, J ) ),
+     $                  RWORK( L+( J-1 )*M+I-1 ) )
+   70    CONTINUE
+   80 CONTINUE
+*
+      RETURN
+*
+*     End of ZLACRM
+*
+      END
diff --git a/lib/linalg/zladiv.f b/lib/linalg/zladiv.f
index 0bf6ea87d5..ae111d73d6 100644
--- a/lib/linalg/zladiv.f
+++ b/lib/linalg/zladiv.f
@@ -57,17 +57,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERauxiliary
 *
 *  =====================================================================
       COMPLEX*16     FUNCTION ZLADIV( X, Y )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       COMPLEX*16         X, Y
diff --git a/lib/linalg/zlaed0.f b/lib/linalg/zlaed0.f
new file mode 100644
index 0000000000..c4deac037a
--- /dev/null
+++ b/lib/linalg/zlaed0.f
@@ -0,0 +1,368 @@
+*> \brief \b ZLAED0 used by ZSTEDC. Computes all eigenvalues and corresponding eigenvectors of an unreduced symmetric tridiagonal matrix using the divide and conquer method.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLAED0 + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlaed0.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlaed0.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlaed0.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZLAED0( QSIZ, N, D, E, Q, LDQ, QSTORE, LDQS, RWORK,
+*                          IWORK, INFO )
+*
+*       .. Scalar Arguments ..
+*       INTEGER            INFO, LDQ, LDQS, N, QSIZ
+*       ..
+*       .. Array Arguments ..
+*       INTEGER            IWORK( * )
+*       DOUBLE PRECISION   D( * ), E( * ), RWORK( * )
+*       COMPLEX*16         Q( LDQ, * ), QSTORE( LDQS, * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> Using the divide and conquer method, ZLAED0 computes all eigenvalues
+*> of a symmetric tridiagonal matrix which is one diagonal block of
+*> those from reducing a dense or band Hermitian matrix and
+*> corresponding eigenvectors of the dense or band matrix.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] QSIZ
+*> \verbatim
+*>          QSIZ is INTEGER
+*>         The dimension of the unitary matrix used to reduce
+*>         the full matrix to tridiagonal form.  QSIZ >= N if ICOMPQ = 1.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>         The dimension of the symmetric tridiagonal matrix.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] D
+*> \verbatim
+*>          D is DOUBLE PRECISION array, dimension (N)
+*>         On entry, the diagonal elements of the tridiagonal matrix.
+*>         On exit, the eigenvalues in ascending order.
+*> \endverbatim
+*>
+*> \param[in,out] E
+*> \verbatim
+*>          E is DOUBLE PRECISION array, dimension (N-1)
+*>         On entry, the off-diagonal elements of the tridiagonal matrix.
+*>         On exit, E has been destroyed.
+*> \endverbatim
+*>
+*> \param[in,out] Q
+*> \verbatim
+*>          Q is COMPLEX*16 array, dimension (LDQ,N)
+*>         On entry, Q must contain an QSIZ x N matrix whose columns
+*>         unitarily orthonormal. It is a part of the unitary matrix
+*>         that reduces the full dense Hermitian matrix to a
+*>         (reducible) symmetric tridiagonal matrix.
+*> \endverbatim
+*>
+*> \param[in] LDQ
+*> \verbatim
+*>          LDQ is INTEGER
+*>         The leading dimension of the array Q.  LDQ >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] IWORK
+*> \verbatim
+*>          IWORK is INTEGER array,
+*>         the dimension of IWORK must be at least
+*>                      6 + 6*N + 5*N*lg N
+*>                      ( lg( N ) = smallest integer k
+*>                                  such that 2^k >= N )
+*> \endverbatim
+*>
+*> \param[out] RWORK
+*> \verbatim
+*>          RWORK is DOUBLE PRECISION array,
+*>                               dimension (1 + 3*N + 2*N*lg N + 3*N**2)
+*>                        ( lg( N ) = smallest integer k
+*>                                    such that 2^k >= N )
+*> \endverbatim
+*>
+*> \param[out] QSTORE
+*> \verbatim
+*>          QSTORE is COMPLEX*16 array, dimension (LDQS, N)
+*>         Used to store parts of
+*>         the eigenvector matrix when the updating matrix multiplies
+*>         take place.
+*> \endverbatim
+*>
+*> \param[in] LDQS
+*> \verbatim
+*>          LDQS is INTEGER
+*>         The leading dimension of the array QSTORE.
+*>         LDQS >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit.
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value.
+*>          > 0:  The algorithm failed to compute an eigenvalue while
+*>                working on the submatrix lying in rows and columns
+*>                INFO/(N+1) through mod(INFO,N+1).
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup complex16OTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE ZLAED0( QSIZ, N, D, E, Q, LDQ, QSTORE, LDQS, RWORK,
+     $                   IWORK, INFO )
+*
+*  -- LAPACK computational routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      INTEGER            INFO, LDQ, LDQS, N, QSIZ
+*     ..
+*     .. Array Arguments ..
+      INTEGER            IWORK( * )
+      DOUBLE PRECISION   D( * ), E( * ), RWORK( * )
+      COMPLEX*16         Q( LDQ, * ), QSTORE( LDQS, * )
+*     ..
+*
+*  =====================================================================
+*
+*  Warning:      N could be as big as QSIZ!
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   TWO
+      PARAMETER          ( TWO = 2.D+0 )
+*     ..
+*     .. Local Scalars ..
+      INTEGER            CURLVL, CURPRB, CURR, I, IGIVCL, IGIVNM,
+     $                   IGIVPT, INDXQ, IPERM, IPRMPT, IQ, IQPTR, IWREM,
+     $                   J, K, LGN, LL, MATSIZ, MSD2, SMLSIZ, SMM1,
+     $                   SPM1, SPM2, SUBMAT, SUBPBS, TLVLS
+      DOUBLE PRECISION   TEMP
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DCOPY, DSTEQR, XERBLA, ZCOPY, ZLACRM, ZLAED7
+*     ..
+*     .. External Functions ..
+      INTEGER            ILAENV
+      EXTERNAL           ILAENV
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          ABS, DBLE, INT, LOG, MAX
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters.
+*
+      INFO = 0
+*
+*     IF( ICOMPQ .LT. 0 .OR. ICOMPQ .GT. 2 ) THEN
+*        INFO = -1
+*     ELSE IF( ( ICOMPQ .EQ. 1 ) .AND. ( QSIZ .LT. MAX( 0, N ) ) )
+*    $        THEN
+      IF( QSIZ.LT.MAX( 0, N ) ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -2
+      ELSE IF( LDQ.LT.MAX( 1, N ) ) THEN
+         INFO = -6
+      ELSE IF( LDQS.LT.MAX( 1, N ) ) THEN
+         INFO = -8
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZLAED0', -INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 )
+     $   RETURN
+*
+      SMLSIZ = ILAENV( 9, 'ZLAED0', ' ', 0, 0, 0, 0 )
+*
+*     Determine the size and placement of the submatrices, and save in
+*     the leading elements of IWORK.
+*
+      IWORK( 1 ) = N
+      SUBPBS = 1
+      TLVLS = 0
+   10 CONTINUE
+      IF( IWORK( SUBPBS ).GT.SMLSIZ ) THEN
+         DO 20 J = SUBPBS, 1, -1
+            IWORK( 2*J ) = ( IWORK( J )+1 ) / 2
+            IWORK( 2*J-1 ) = IWORK( J ) / 2
+   20    CONTINUE
+         TLVLS = TLVLS + 1
+         SUBPBS = 2*SUBPBS
+         GO TO 10
+      END IF
+      DO 30 J = 2, SUBPBS
+         IWORK( J ) = IWORK( J ) + IWORK( J-1 )
+   30 CONTINUE
+*
+*     Divide the matrix into SUBPBS submatrices of size at most SMLSIZ+1
+*     using rank-1 modifications (cuts).
+*
+      SPM1 = SUBPBS - 1
+      DO 40 I = 1, SPM1
+         SUBMAT = IWORK( I ) + 1
+         SMM1 = SUBMAT - 1
+         D( SMM1 ) = D( SMM1 ) - ABS( E( SMM1 ) )
+         D( SUBMAT ) = D( SUBMAT ) - ABS( E( SMM1 ) )
+   40 CONTINUE
+*
+      INDXQ = 4*N + 3
+*
+*     Set up workspaces for eigenvalues only/accumulate new vectors
+*     routine
+*
+      TEMP = LOG( DBLE( N ) ) / LOG( TWO )
+      LGN = INT( TEMP )
+      IF( 2**LGN.LT.N )
+     $   LGN = LGN + 1
+      IF( 2**LGN.LT.N )
+     $   LGN = LGN + 1
+      IPRMPT = INDXQ + N + 1
+      IPERM = IPRMPT + N*LGN
+      IQPTR = IPERM + N*LGN
+      IGIVPT = IQPTR + N + 2
+      IGIVCL = IGIVPT + N*LGN
+*
+      IGIVNM = 1
+      IQ = IGIVNM + 2*N*LGN
+      IWREM = IQ + N**2 + 1
+*     Initialize pointers
+      DO 50 I = 0, SUBPBS
+         IWORK( IPRMPT+I ) = 1
+         IWORK( IGIVPT+I ) = 1
+   50 CONTINUE
+      IWORK( IQPTR ) = 1
+*
+*     Solve each submatrix eigenproblem at the bottom of the divide and
+*     conquer tree.
+*
+      CURR = 0
+      DO 70 I = 0, SPM1
+         IF( I.EQ.0 ) THEN
+            SUBMAT = 1
+            MATSIZ = IWORK( 1 )
+         ELSE
+            SUBMAT = IWORK( I ) + 1
+            MATSIZ = IWORK( I+1 ) - IWORK( I )
+         END IF
+         LL = IQ - 1 + IWORK( IQPTR+CURR )
+         CALL DSTEQR( 'I', MATSIZ, D( SUBMAT ), E( SUBMAT ),
+     $                RWORK( LL ), MATSIZ, RWORK, INFO )
+         CALL ZLACRM( QSIZ, MATSIZ, Q( 1, SUBMAT ), LDQ, RWORK( LL ),
+     $                MATSIZ, QSTORE( 1, SUBMAT ), LDQS,
+     $                RWORK( IWREM ) )
+         IWORK( IQPTR+CURR+1 ) = IWORK( IQPTR+CURR ) + MATSIZ**2
+         CURR = CURR + 1
+         IF( INFO.GT.0 ) THEN
+            INFO = SUBMAT*( N+1 ) + SUBMAT + MATSIZ - 1
+            RETURN
+         END IF
+         K = 1
+         DO 60 J = SUBMAT, IWORK( I+1 )
+            IWORK( INDXQ+J ) = K
+            K = K + 1
+   60    CONTINUE
+   70 CONTINUE
+*
+*     Successively merge eigensystems of adjacent submatrices
+*     into eigensystem for the corresponding larger matrix.
+*
+*     while ( SUBPBS > 1 )
+*
+      CURLVL = 1
+   80 CONTINUE
+      IF( SUBPBS.GT.1 ) THEN
+         SPM2 = SUBPBS - 2
+         DO 90 I = 0, SPM2, 2
+            IF( I.EQ.0 ) THEN
+               SUBMAT = 1
+               MATSIZ = IWORK( 2 )
+               MSD2 = IWORK( 1 )
+               CURPRB = 0
+            ELSE
+               SUBMAT = IWORK( I ) + 1
+               MATSIZ = IWORK( I+2 ) - IWORK( I )
+               MSD2 = MATSIZ / 2
+               CURPRB = CURPRB + 1
+            END IF
+*
+*     Merge lower order eigensystems (of size MSD2 and MATSIZ - MSD2)
+*     into an eigensystem of size MATSIZ.  ZLAED7 handles the case
+*     when the eigenvectors of a full or band Hermitian matrix (which
+*     was reduced to tridiagonal form) are desired.
+*
+*     I am free to use Q as a valuable working space until Loop 150.
+*
+            CALL ZLAED7( MATSIZ, MSD2, QSIZ, TLVLS, CURLVL, CURPRB,
+     $                   D( SUBMAT ), QSTORE( 1, SUBMAT ), LDQS,
+     $                   E( SUBMAT+MSD2-1 ), IWORK( INDXQ+SUBMAT ),
+     $                   RWORK( IQ ), IWORK( IQPTR ), IWORK( IPRMPT ),
+     $                   IWORK( IPERM ), IWORK( IGIVPT ),
+     $                   IWORK( IGIVCL ), RWORK( IGIVNM ),
+     $                   Q( 1, SUBMAT ), RWORK( IWREM ),
+     $                   IWORK( SUBPBS+1 ), INFO )
+            IF( INFO.GT.0 ) THEN
+               INFO = SUBMAT*( N+1 ) + SUBMAT + MATSIZ - 1
+               RETURN
+            END IF
+            IWORK( I / 2+1 ) = IWORK( I+2 )
+   90    CONTINUE
+         SUBPBS = SUBPBS / 2
+         CURLVL = CURLVL + 1
+         GO TO 80
+      END IF
+*
+*     end while
+*
+*     Re-merge the eigenvalues/vectors which were deflated at the final
+*     merge step.
+*
+      DO 100 I = 1, N
+         J = IWORK( INDXQ+I )
+         RWORK( I ) = D( J )
+         CALL ZCOPY( QSIZ, QSTORE( 1, J ), 1, Q( 1, I ), 1 )
+  100 CONTINUE
+      CALL DCOPY( N, RWORK, 1, D, 1 )
+*
+      RETURN
+*
+*     End of ZLAED0
+*
+      END
diff --git a/lib/linalg/zlaed7.f b/lib/linalg/zlaed7.f
new file mode 100644
index 0000000000..83f32d8b81
--- /dev/null
+++ b/lib/linalg/zlaed7.f
@@ -0,0 +1,382 @@
+*> \brief \b ZLAED7 used by ZSTEDC. Computes the updated eigensystem of a diagonal matrix after modification by a rank-one symmetric matrix. Used when the original matrix is dense.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLAED7 + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlaed7.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlaed7.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlaed7.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZLAED7( N, CUTPNT, QSIZ, TLVLS, CURLVL, CURPBM, D, Q,
+*                          LDQ, RHO, INDXQ, QSTORE, QPTR, PRMPTR, PERM,
+*                          GIVPTR, GIVCOL, GIVNUM, WORK, RWORK, IWORK,
+*                          INFO )
+*
+*       .. Scalar Arguments ..
+*       INTEGER            CURLVL, CURPBM, CUTPNT, INFO, LDQ, N, QSIZ,
+*      $                   TLVLS
+*       DOUBLE PRECISION   RHO
+*       ..
+*       .. Array Arguments ..
+*       INTEGER            GIVCOL( 2, * ), GIVPTR( * ), INDXQ( * ),
+*      $                   IWORK( * ), PERM( * ), PRMPTR( * ), QPTR( * )
+*       DOUBLE PRECISION   D( * ), GIVNUM( 2, * ), QSTORE( * ), RWORK( * )
+*       COMPLEX*16         Q( LDQ, * ), WORK( * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLAED7 computes the updated eigensystem of a diagonal
+*> matrix after modification by a rank-one symmetric matrix. This
+*> routine is used only for the eigenproblem which requires all
+*> eigenvalues and optionally eigenvectors of a dense or banded
+*> Hermitian matrix that has been reduced to tridiagonal form.
+*>
+*>   T = Q(in) ( D(in) + RHO * Z*Z**H ) Q**H(in) = Q(out) * D(out) * Q**H(out)
+*>
+*>   where Z = Q**Hu, u is a vector of length N with ones in the
+*>   CUTPNT and CUTPNT + 1 th elements and zeros elsewhere.
+*>
+*>    The eigenvectors of the original matrix are stored in Q, and the
+*>    eigenvalues are in D.  The algorithm consists of three stages:
+*>
+*>       The first stage consists of deflating the size of the problem
+*>       when there are multiple eigenvalues or if there is a zero in
+*>       the Z vector.  For each such occurrence the dimension of the
+*>       secular equation problem is reduced by one.  This stage is
+*>       performed by the routine DLAED2.
+*>
+*>       The second stage consists of calculating the updated
+*>       eigenvalues. This is done by finding the roots of the secular
+*>       equation via the routine DLAED4 (as called by SLAED3).
+*>       This routine also calculates the eigenvectors of the current
+*>       problem.
+*>
+*>       The final stage consists of computing the updated eigenvectors
+*>       directly using the updated eigenvalues.  The eigenvectors for
+*>       the current problem are multiplied with the eigenvectors from
+*>       the overall problem.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>         The dimension of the symmetric tridiagonal matrix.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in] CUTPNT
+*> \verbatim
+*>          CUTPNT is INTEGER
+*>         Contains the location of the last eigenvalue in the leading
+*>         sub-matrix.  min(1,N) <= CUTPNT <= N.
+*> \endverbatim
+*>
+*> \param[in] QSIZ
+*> \verbatim
+*>          QSIZ is INTEGER
+*>         The dimension of the unitary matrix used to reduce
+*>         the full matrix to tridiagonal form.  QSIZ >= N.
+*> \endverbatim
+*>
+*> \param[in] TLVLS
+*> \verbatim
+*>          TLVLS is INTEGER
+*>         The total number of merging levels in the overall divide and
+*>         conquer tree.
+*> \endverbatim
+*>
+*> \param[in] CURLVL
+*> \verbatim
+*>          CURLVL is INTEGER
+*>         The current level in the overall merge routine,
+*>         0 <= curlvl <= tlvls.
+*> \endverbatim
+*>
+*> \param[in] CURPBM
+*> \verbatim
+*>          CURPBM is INTEGER
+*>         The current problem in the current level in the overall
+*>         merge routine (counting from upper left to lower right).
+*> \endverbatim
+*>
+*> \param[in,out] D
+*> \verbatim
+*>          D is DOUBLE PRECISION array, dimension (N)
+*>         On entry, the eigenvalues of the rank-1-perturbed matrix.
+*>         On exit, the eigenvalues of the repaired matrix.
+*> \endverbatim
+*>
+*> \param[in,out] Q
+*> \verbatim
+*>          Q is COMPLEX*16 array, dimension (LDQ,N)
+*>         On entry, the eigenvectors of the rank-1-perturbed matrix.
+*>         On exit, the eigenvectors of the repaired tridiagonal matrix.
+*> \endverbatim
+*>
+*> \param[in] LDQ
+*> \verbatim
+*>          LDQ is INTEGER
+*>         The leading dimension of the array Q.  LDQ >= max(1,N).
+*> \endverbatim
+*>
+*> \param[in] RHO
+*> \verbatim
+*>          RHO is DOUBLE PRECISION
+*>         Contains the subdiagonal element used to create the rank-1
+*>         modification.
+*> \endverbatim
+*>
+*> \param[out] INDXQ
+*> \verbatim
+*>          INDXQ is INTEGER array, dimension (N)
+*>         This contains the permutation which will reintegrate the
+*>         subproblem just solved back into sorted order,
+*>         ie. D( INDXQ( I = 1, N ) ) will be in ascending order.
+*> \endverbatim
+*>
+*> \param[out] IWORK
+*> \verbatim
+*>          IWORK is INTEGER array, dimension (4*N)
+*> \endverbatim
+*>
+*> \param[out] RWORK
+*> \verbatim
+*>          RWORK is DOUBLE PRECISION array,
+*>                                 dimension (3*N+2*QSIZ*N)
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension (QSIZ*N)
+*> \endverbatim
+*>
+*> \param[in,out] QSTORE
+*> \verbatim
+*>          QSTORE is DOUBLE PRECISION array, dimension (N**2+1)
+*>         Stores eigenvectors of submatrices encountered during
+*>         divide and conquer, packed together. QPTR points to
+*>         beginning of the submatrices.
+*> \endverbatim
+*>
+*> \param[in,out] QPTR
+*> \verbatim
+*>          QPTR is INTEGER array, dimension (N+2)
+*>         List of indices pointing to beginning of submatrices stored
+*>         in QSTORE. The submatrices are numbered starting at the
+*>         bottom left of the divide and conquer tree, from left to
+*>         right and bottom to top.
+*> \endverbatim
+*>
+*> \param[in] PRMPTR
+*> \verbatim
+*>          PRMPTR is INTEGER array, dimension (N lg N)
+*>         Contains a list of pointers which indicate where in PERM a
+*>         level's permutation is stored.  PRMPTR(i+1) - PRMPTR(i)
+*>         indicates the size of the permutation and also the size of
+*>         the full, non-deflated problem.
+*> \endverbatim
+*>
+*> \param[in] PERM
+*> \verbatim
+*>          PERM is INTEGER array, dimension (N lg N)
+*>         Contains the permutations (from deflation and sorting) to be
+*>         applied to each eigenblock.
+*> \endverbatim
+*>
+*> \param[in] GIVPTR
+*> \verbatim
+*>          GIVPTR is INTEGER array, dimension (N lg N)
+*>         Contains a list of pointers which indicate where in GIVCOL a
+*>         level's Givens rotations are stored.  GIVPTR(i+1) - GIVPTR(i)
+*>         indicates the number of Givens rotations.
+*> \endverbatim
+*>
+*> \param[in] GIVCOL
+*> \verbatim
+*>          GIVCOL is INTEGER array, dimension (2, N lg N)
+*>         Each pair of numbers indicates a pair of columns to take place
+*>         in a Givens rotation.
+*> \endverbatim
+*>
+*> \param[in] GIVNUM
+*> \verbatim
+*>          GIVNUM is DOUBLE PRECISION array, dimension (2, N lg N)
+*>         Each number indicates the S value to be used in the
+*>         corresponding Givens rotation.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit.
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value.
+*>          > 0:  if INFO = 1, an eigenvalue did not converge
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup complex16OTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE ZLAED7( N, CUTPNT, QSIZ, TLVLS, CURLVL, CURPBM, D, Q,
+     $                   LDQ, RHO, INDXQ, QSTORE, QPTR, PRMPTR, PERM,
+     $                   GIVPTR, GIVCOL, GIVNUM, WORK, RWORK, IWORK,
+     $                   INFO )
+*
+*  -- LAPACK computational routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      INTEGER            CURLVL, CURPBM, CUTPNT, INFO, LDQ, N, QSIZ,
+     $                   TLVLS
+      DOUBLE PRECISION   RHO
+*     ..
+*     .. Array Arguments ..
+      INTEGER            GIVCOL( 2, * ), GIVPTR( * ), INDXQ( * ),
+     $                   IWORK( * ), PERM( * ), PRMPTR( * ), QPTR( * )
+      DOUBLE PRECISION   D( * ), GIVNUM( 2, * ), QSTORE( * ), RWORK( * )
+      COMPLEX*16         Q( LDQ, * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Local Scalars ..
+      INTEGER            COLTYP, CURR, I, IDLMDA, INDX,
+     $                   INDXC, INDXP, IQ, IW, IZ, K, N1, N2, PTR
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DLAED9, DLAEDA, DLAMRG, XERBLA, ZLACRM, ZLAED8
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX, MIN
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters.
+*
+      INFO = 0
+*
+*     IF( ICOMPQ.LT.0 .OR. ICOMPQ.GT.1 ) THEN
+*        INFO = -1
+*     ELSE IF( N.LT.0 ) THEN
+      IF( N.LT.0 ) THEN
+         INFO = -1
+      ELSE IF( MIN( 1, N ).GT.CUTPNT .OR. N.LT.CUTPNT ) THEN
+         INFO = -2
+      ELSE IF( QSIZ.LT.N ) THEN
+         INFO = -3
+      ELSE IF( LDQ.LT.MAX( 1, N ) ) THEN
+         INFO = -9
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZLAED7', -INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 )
+     $   RETURN
+*
+*     The following values are for bookkeeping purposes only.  They are
+*     integer pointers which indicate the portion of the workspace
+*     used by a particular array in DLAED2 and SLAED3.
+*
+      IZ = 1
+      IDLMDA = IZ + N
+      IW = IDLMDA + N
+      IQ = IW + N
+*
+      INDX = 1
+      INDXC = INDX + N
+      COLTYP = INDXC + N
+      INDXP = COLTYP + N
+*
+*     Form the z-vector which consists of the last row of Q_1 and the
+*     first row of Q_2.
+*
+      PTR = 1 + 2**TLVLS
+      DO 10 I = 1, CURLVL - 1
+         PTR = PTR + 2**( TLVLS-I )
+   10 CONTINUE
+      CURR = PTR + CURPBM
+      CALL DLAEDA( N, TLVLS, CURLVL, CURPBM, PRMPTR, PERM, GIVPTR,
+     $             GIVCOL, GIVNUM, QSTORE, QPTR, RWORK( IZ ),
+     $             RWORK( IZ+N ), INFO )
+*
+*     When solving the final problem, we no longer need the stored data,
+*     so we will overwrite the data from this level onto the previously
+*     used storage space.
+*
+      IF( CURLVL.EQ.TLVLS ) THEN
+         QPTR( CURR ) = 1
+         PRMPTR( CURR ) = 1
+         GIVPTR( CURR ) = 1
+      END IF
+*
+*     Sort and Deflate eigenvalues.
+*
+      CALL ZLAED8( K, N, QSIZ, Q, LDQ, D, RHO, CUTPNT, RWORK( IZ ),
+     $             RWORK( IDLMDA ), WORK, QSIZ, RWORK( IW ),
+     $             IWORK( INDXP ), IWORK( INDX ), INDXQ,
+     $             PERM( PRMPTR( CURR ) ), GIVPTR( CURR+1 ),
+     $             GIVCOL( 1, GIVPTR( CURR ) ),
+     $             GIVNUM( 1, GIVPTR( CURR ) ), INFO )
+      PRMPTR( CURR+1 ) = PRMPTR( CURR ) + N
+      GIVPTR( CURR+1 ) = GIVPTR( CURR+1 ) + GIVPTR( CURR )
+*
+*     Solve Secular Equation.
+*
+      IF( K.NE.0 ) THEN
+         CALL DLAED9( K, 1, K, N, D, RWORK( IQ ), K, RHO,
+     $                RWORK( IDLMDA ), RWORK( IW ),
+     $                QSTORE( QPTR( CURR ) ), K, INFO )
+         CALL ZLACRM( QSIZ, K, WORK, QSIZ, QSTORE( QPTR( CURR ) ), K, Q,
+     $                LDQ, RWORK( IQ ) )
+         QPTR( CURR+1 ) = QPTR( CURR ) + K**2
+         IF( INFO.NE.0 ) THEN
+            RETURN
+         END IF
+*
+*     Prepare the INDXQ sorting premutation.
+*
+         N1 = K
+         N2 = N - K
+         CALL DLAMRG( N1, N2, D, 1, -1, INDXQ )
+      ELSE
+         QPTR( CURR+1 ) = QPTR( CURR )
+         DO 20 I = 1, N
+            INDXQ( I ) = I
+   20    CONTINUE
+      END IF
+*
+      RETURN
+*
+*     End of ZLAED7
+*
+      END
diff --git a/lib/linalg/zlaed8.f b/lib/linalg/zlaed8.f
new file mode 100644
index 0000000000..995a673de9
--- /dev/null
+++ b/lib/linalg/zlaed8.f
@@ -0,0 +1,483 @@
+*> \brief \b ZLAED8 used by ZSTEDC. Merges eigenvalues and deflates secular equation. Used when the original matrix is dense.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLAED8 + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlaed8.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlaed8.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlaed8.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZLAED8( K, N, QSIZ, Q, LDQ, D, RHO, CUTPNT, Z, DLAMDA,
+*                          Q2, LDQ2, W, INDXP, INDX, INDXQ, PERM, GIVPTR,
+*                          GIVCOL, GIVNUM, INFO )
+*
+*       .. Scalar Arguments ..
+*       INTEGER            CUTPNT, GIVPTR, INFO, K, LDQ, LDQ2, N, QSIZ
+*       DOUBLE PRECISION   RHO
+*       ..
+*       .. Array Arguments ..
+*       INTEGER            GIVCOL( 2, * ), INDX( * ), INDXP( * ),
+*      $                   INDXQ( * ), PERM( * )
+*       DOUBLE PRECISION   D( * ), DLAMDA( * ), GIVNUM( 2, * ), W( * ),
+*      $                   Z( * )
+*       COMPLEX*16         Q( LDQ, * ), Q2( LDQ2, * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZLAED8 merges the two sets of eigenvalues together into a single
+*> sorted set.  Then it tries to deflate the size of the problem.
+*> There are two ways in which deflation can occur:  when two or more
+*> eigenvalues are close together or if there is a tiny element in the
+*> Z vector.  For each such occurrence the order of the related secular
+*> equation problem is reduced by one.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[out] K
+*> \verbatim
+*>          K is INTEGER
+*>         Contains the number of non-deflated eigenvalues.
+*>         This is the order of the related secular equation.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>         The dimension of the symmetric tridiagonal matrix.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in] QSIZ
+*> \verbatim
+*>          QSIZ is INTEGER
+*>         The dimension of the unitary matrix used to reduce
+*>         the dense or band matrix to tridiagonal form.
+*>         QSIZ >= N if ICOMPQ = 1.
+*> \endverbatim
+*>
+*> \param[in,out] Q
+*> \verbatim
+*>          Q is COMPLEX*16 array, dimension (LDQ,N)
+*>         On entry, Q contains the eigenvectors of the partially solved
+*>         system which has been previously updated in matrix
+*>         multiplies with other partially solved eigensystems.
+*>         On exit, Q contains the trailing (N-K) updated eigenvectors
+*>         (those which were deflated) in its last N-K columns.
+*> \endverbatim
+*>
+*> \param[in] LDQ
+*> \verbatim
+*>          LDQ is INTEGER
+*>         The leading dimension of the array Q.  LDQ >= max( 1, N ).
+*> \endverbatim
+*>
+*> \param[in,out] D
+*> \verbatim
+*>          D is DOUBLE PRECISION array, dimension (N)
+*>         On entry, D contains the eigenvalues of the two submatrices to
+*>         be combined.  On exit, D contains the trailing (N-K) updated
+*>         eigenvalues (those which were deflated) sorted into increasing
+*>         order.
+*> \endverbatim
+*>
+*> \param[in,out] RHO
+*> \verbatim
+*>          RHO is DOUBLE PRECISION
+*>         Contains the off diagonal element associated with the rank-1
+*>         cut which originally split the two submatrices which are now
+*>         being recombined. RHO is modified during the computation to
+*>         the value required by DLAED3.
+*> \endverbatim
+*>
+*> \param[in] CUTPNT
+*> \verbatim
+*>          CUTPNT is INTEGER
+*>         Contains the location of the last eigenvalue in the leading
+*>         sub-matrix.  MIN(1,N) <= CUTPNT <= N.
+*> \endverbatim
+*>
+*> \param[in] Z
+*> \verbatim
+*>          Z is DOUBLE PRECISION array, dimension (N)
+*>         On input this vector contains the updating vector (the last
+*>         row of the first sub-eigenvector matrix and the first row of
+*>         the second sub-eigenvector matrix).  The contents of Z are
+*>         destroyed during the updating process.
+*> \endverbatim
+*>
+*> \param[out] DLAMDA
+*> \verbatim
+*>          DLAMDA is DOUBLE PRECISION array, dimension (N)
+*>         Contains a copy of the first K eigenvalues which will be used
+*>         by DLAED3 to form the secular equation.
+*> \endverbatim
+*>
+*> \param[out] Q2
+*> \verbatim
+*>          Q2 is COMPLEX*16 array, dimension (LDQ2,N)
+*>         If ICOMPQ = 0, Q2 is not referenced.  Otherwise,
+*>         Contains a copy of the first K eigenvectors which will be used
+*>         by DLAED7 in a matrix multiply (DGEMM) to update the new
+*>         eigenvectors.
+*> \endverbatim
+*>
+*> \param[in] LDQ2
+*> \verbatim
+*>          LDQ2 is INTEGER
+*>         The leading dimension of the array Q2.  LDQ2 >= max( 1, N ).
+*> \endverbatim
+*>
+*> \param[out] W
+*> \verbatim
+*>          W is DOUBLE PRECISION array, dimension (N)
+*>         This will hold the first k values of the final
+*>         deflation-altered z-vector and will be passed to DLAED3.
+*> \endverbatim
+*>
+*> \param[out] INDXP
+*> \verbatim
+*>          INDXP is INTEGER array, dimension (N)
+*>         This will contain the permutation used to place deflated
+*>         values of D at the end of the array. On output INDXP(1:K)
+*>         points to the nondeflated D-values and INDXP(K+1:N)
+*>         points to the deflated eigenvalues.
+*> \endverbatim
+*>
+*> \param[out] INDX
+*> \verbatim
+*>          INDX is INTEGER array, dimension (N)
+*>         This will contain the permutation used to sort the contents of
+*>         D into ascending order.
+*> \endverbatim
+*>
+*> \param[in] INDXQ
+*> \verbatim
+*>          INDXQ is INTEGER array, dimension (N)
+*>         This contains the permutation which separately sorts the two
+*>         sub-problems in D into ascending order.  Note that elements in
+*>         the second half of this permutation must first have CUTPNT
+*>         added to their values in order to be accurate.
+*> \endverbatim
+*>
+*> \param[out] PERM
+*> \verbatim
+*>          PERM is INTEGER array, dimension (N)
+*>         Contains the permutations (from deflation and sorting) to be
+*>         applied to each eigenblock.
+*> \endverbatim
+*>
+*> \param[out] GIVPTR
+*> \verbatim
+*>          GIVPTR is INTEGER
+*>         Contains the number of Givens rotations which took place in
+*>         this subproblem.
+*> \endverbatim
+*>
+*> \param[out] GIVCOL
+*> \verbatim
+*>          GIVCOL is INTEGER array, dimension (2, N)
+*>         Each pair of numbers indicates a pair of columns to take place
+*>         in a Givens rotation.
+*> \endverbatim
+*>
+*> \param[out] GIVNUM
+*> \verbatim
+*>          GIVNUM is DOUBLE PRECISION array, dimension (2, N)
+*>         Each number indicates the S value to be used in the
+*>         corresponding Givens rotation.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit.
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup complex16OTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE ZLAED8( K, N, QSIZ, Q, LDQ, D, RHO, CUTPNT, Z, DLAMDA,
+     $                   Q2, LDQ2, W, INDXP, INDX, INDXQ, PERM, GIVPTR,
+     $                   GIVCOL, GIVNUM, INFO )
+*
+*  -- LAPACK computational routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      INTEGER            CUTPNT, GIVPTR, INFO, K, LDQ, LDQ2, N, QSIZ
+      DOUBLE PRECISION   RHO
+*     ..
+*     .. Array Arguments ..
+      INTEGER            GIVCOL( 2, * ), INDX( * ), INDXP( * ),
+     $                   INDXQ( * ), PERM( * )
+      DOUBLE PRECISION   D( * ), DLAMDA( * ), GIVNUM( 2, * ), W( * ),
+     $                   Z( * )
+      COMPLEX*16         Q( LDQ, * ), Q2( LDQ2, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   MONE, ZERO, ONE, TWO, EIGHT
+      PARAMETER          ( MONE = -1.0D0, ZERO = 0.0D0, ONE = 1.0D0,
+     $                   TWO = 2.0D0, EIGHT = 8.0D0 )
+*     ..
+*     .. Local Scalars ..
+      INTEGER            I, IMAX, J, JLAM, JMAX, JP, K2, N1, N1P1, N2
+      DOUBLE PRECISION   C, EPS, S, T, TAU, TOL
+*     ..
+*     .. External Functions ..
+      INTEGER            IDAMAX
+      DOUBLE PRECISION   DLAMCH, DLAPY2
+      EXTERNAL           IDAMAX, DLAMCH, DLAPY2
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DCOPY, DLAMRG, DSCAL, XERBLA, ZCOPY, ZDROT,
+     $                   ZLACPY
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          ABS, MAX, MIN, SQRT
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters.
+*
+      INFO = 0
+*
+      IF( N.LT.0 ) THEN
+         INFO = -2
+      ELSE IF( QSIZ.LT.N ) THEN
+         INFO = -3
+      ELSE IF( LDQ.LT.MAX( 1, N ) ) THEN
+         INFO = -5
+      ELSE IF( CUTPNT.LT.MIN( 1, N ) .OR. CUTPNT.GT.N ) THEN
+         INFO = -8
+      ELSE IF( LDQ2.LT.MAX( 1, N ) ) THEN
+         INFO = -12
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZLAED8', -INFO )
+         RETURN
+      END IF
+*
+*     Need to initialize GIVPTR to O here in case of quick exit
+*     to prevent an unspecified code behavior (usually sigfault)
+*     when IWORK array on entry to *stedc is not zeroed
+*     (or at least some IWORK entries which used in *laed7 for GIVPTR).
+*
+      GIVPTR = 0
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 )
+     $   RETURN
+*
+      N1 = CUTPNT
+      N2 = N - N1
+      N1P1 = N1 + 1
+*
+      IF( RHO.LT.ZERO ) THEN
+         CALL DSCAL( N2, MONE, Z( N1P1 ), 1 )
+      END IF
+*
+*     Normalize z so that norm(z) = 1
+*
+      T = ONE / SQRT( TWO )
+      DO 10 J = 1, N
+         INDX( J ) = J
+   10 CONTINUE
+      CALL DSCAL( N, T, Z, 1 )
+      RHO = ABS( TWO*RHO )
+*
+*     Sort the eigenvalues into increasing order
+*
+      DO 20 I = CUTPNT + 1, N
+         INDXQ( I ) = INDXQ( I ) + CUTPNT
+   20 CONTINUE
+      DO 30 I = 1, N
+         DLAMDA( I ) = D( INDXQ( I ) )
+         W( I ) = Z( INDXQ( I ) )
+   30 CONTINUE
+      I = 1
+      J = CUTPNT + 1
+      CALL DLAMRG( N1, N2, DLAMDA, 1, 1, INDX )
+      DO 40 I = 1, N
+         D( I ) = DLAMDA( INDX( I ) )
+         Z( I ) = W( INDX( I ) )
+   40 CONTINUE
+*
+*     Calculate the allowable deflation tolerance
+*
+      IMAX = IDAMAX( N, Z, 1 )
+      JMAX = IDAMAX( N, D, 1 )
+      EPS = DLAMCH( 'Epsilon' )
+      TOL = EIGHT*EPS*ABS( D( JMAX ) )
+*
+*     If the rank-1 modifier is small enough, no more needs to be done
+*     -- except to reorganize Q so that its columns correspond with the
+*     elements in D.
+*
+      IF( RHO*ABS( Z( IMAX ) ).LE.TOL ) THEN
+         K = 0
+         DO 50 J = 1, N
+            PERM( J ) = INDXQ( INDX( J ) )
+            CALL ZCOPY( QSIZ, Q( 1, PERM( J ) ), 1, Q2( 1, J ), 1 )
+   50    CONTINUE
+         CALL ZLACPY( 'A', QSIZ, N, Q2( 1, 1 ), LDQ2, Q( 1, 1 ), LDQ )
+         RETURN
+      END IF
+*
+*     If there are multiple eigenvalues then the problem deflates.  Here
+*     the number of equal eigenvalues are found.  As each equal
+*     eigenvalue is found, an elementary reflector is computed to rotate
+*     the corresponding eigensubspace so that the corresponding
+*     components of Z are zero in this new basis.
+*
+      K = 0
+      K2 = N + 1
+      DO 60 J = 1, N
+         IF( RHO*ABS( Z( J ) ).LE.TOL ) THEN
+*
+*           Deflate due to small z component.
+*
+            K2 = K2 - 1
+            INDXP( K2 ) = J
+            IF( J.EQ.N )
+     $         GO TO 100
+         ELSE
+            JLAM = J
+            GO TO 70
+         END IF
+   60 CONTINUE
+   70 CONTINUE
+      J = J + 1
+      IF( J.GT.N )
+     $   GO TO 90
+      IF( RHO*ABS( Z( J ) ).LE.TOL ) THEN
+*
+*        Deflate due to small z component.
+*
+         K2 = K2 - 1
+         INDXP( K2 ) = J
+      ELSE
+*
+*        Check if eigenvalues are close enough to allow deflation.
+*
+         S = Z( JLAM )
+         C = Z( J )
+*
+*        Find sqrt(a**2+b**2) without overflow or
+*        destructive underflow.
+*
+         TAU = DLAPY2( C, S )
+         T = D( J ) - D( JLAM )
+         C = C / TAU
+         S = -S / TAU
+         IF( ABS( T*C*S ).LE.TOL ) THEN
+*
+*           Deflation is possible.
+*
+            Z( J ) = TAU
+            Z( JLAM ) = ZERO
+*
+*           Record the appropriate Givens rotation
+*
+            GIVPTR = GIVPTR + 1
+            GIVCOL( 1, GIVPTR ) = INDXQ( INDX( JLAM ) )
+            GIVCOL( 2, GIVPTR ) = INDXQ( INDX( J ) )
+            GIVNUM( 1, GIVPTR ) = C
+            GIVNUM( 2, GIVPTR ) = S
+            CALL ZDROT( QSIZ, Q( 1, INDXQ( INDX( JLAM ) ) ), 1,
+     $                  Q( 1, INDXQ( INDX( J ) ) ), 1, C, S )
+            T = D( JLAM )*C*C + D( J )*S*S
+            D( J ) = D( JLAM )*S*S + D( J )*C*C
+            D( JLAM ) = T
+            K2 = K2 - 1
+            I = 1
+   80       CONTINUE
+            IF( K2+I.LE.N ) THEN
+               IF( D( JLAM ).LT.D( INDXP( K2+I ) ) ) THEN
+                  INDXP( K2+I-1 ) = INDXP( K2+I )
+                  INDXP( K2+I ) = JLAM
+                  I = I + 1
+                  GO TO 80
+               ELSE
+                  INDXP( K2+I-1 ) = JLAM
+               END IF
+            ELSE
+               INDXP( K2+I-1 ) = JLAM
+            END IF
+            JLAM = J
+         ELSE
+            K = K + 1
+            W( K ) = Z( JLAM )
+            DLAMDA( K ) = D( JLAM )
+            INDXP( K ) = JLAM
+            JLAM = J
+         END IF
+      END IF
+      GO TO 70
+   90 CONTINUE
+*
+*     Record the last eigenvalue.
+*
+      K = K + 1
+      W( K ) = Z( JLAM )
+      DLAMDA( K ) = D( JLAM )
+      INDXP( K ) = JLAM
+*
+  100 CONTINUE
+*
+*     Sort the eigenvalues and corresponding eigenvectors into DLAMDA
+*     and Q2 respectively.  The eigenvalues/vectors which were not
+*     deflated go into the first K slots of DLAMDA and Q2 respectively,
+*     while those which were deflated go into the last N - K slots.
+*
+      DO 110 J = 1, N
+         JP = INDXP( J )
+         DLAMDA( J ) = D( JP )
+         PERM( J ) = INDXQ( INDX( JP ) )
+         CALL ZCOPY( QSIZ, Q( 1, PERM( J ) ), 1, Q2( 1, J ), 1 )
+  110 CONTINUE
+*
+*     The deflated eigenvalues and their corresponding vectors go back
+*     into the last N - K slots of D and Q respectively.
+*
+      IF( K.LT.N ) THEN
+         CALL DCOPY( N-K, DLAMDA( K+1 ), 1, D( K+1 ), 1 )
+         CALL ZLACPY( 'A', QSIZ, N-K, Q2( 1, K+1 ), LDQ2, Q( 1, K+1 ),
+     $                LDQ )
+      END IF
+*
+      RETURN
+*
+*     End of ZLAED8
+*
+      END
diff --git a/lib/linalg/zlanhe.f b/lib/linalg/zlanhe.f
index 7c7f7f3be4..bbb4843ffd 100644
--- a/lib/linalg/zlanhe.f
+++ b/lib/linalg/zlanhe.f
@@ -117,17 +117,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16HEauxiliary
 *
 *  =====================================================================
       DOUBLE PRECISION FUNCTION ZLANHE( NORM, UPLO, N, A, LDA, WORK )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          NORM, UPLO
diff --git a/lib/linalg/zlarf.f b/lib/linalg/zlarf.f
index f1be80d37b..e555d18ecd 100644
--- a/lib/linalg/zlarf.f
+++ b/lib/linalg/zlarf.f
@@ -121,17 +121,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE ZLARF( SIDE, M, N, V, INCV, TAU, C, LDC, WORK )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          SIDE
diff --git a/lib/linalg/zlarfb.f b/lib/linalg/zlarfb.f
index b4a2b4d1a0..c5f424db31 100644
--- a/lib/linalg/zlarfb.f
+++ b/lib/linalg/zlarfb.f
@@ -92,6 +92,8 @@
 *>          K is INTEGER
 *>          The order of the matrix T (= the number of elementary
 *>          reflectors whose product defines the block reflector).
+*>          If SIDE = 'L', M >= K >= 0;
+*>          if SIDE = 'R', N >= K >= 0.
 *> \endverbatim
 *>
 *> \param[in] V
@@ -159,8 +161,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2013
-*
 *> \ingroup complex16OTHERauxiliary
 *
 *> \par Further Details:
@@ -195,10 +195,9 @@
       SUBROUTINE ZLARFB( SIDE, TRANS, DIRECT, STOREV, M, N, K, V, LDV,
      $                   T, LDT, C, LDC, WORK, LDWORK )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2013
 *
 *     .. Scalar Arguments ..
       CHARACTER          DIRECT, SIDE, STOREV, TRANS
diff --git a/lib/linalg/zlarfg.f b/lib/linalg/zlarfg.f
index f8a795d547..d69796cadc 100644
--- a/lib/linalg/zlarfg.f
+++ b/lib/linalg/zlarfg.f
@@ -99,17 +99,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE ZLARFG( N, ALPHA, X, INCX, TAU )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INCX, N
@@ -175,7 +172,7 @@
             BETA = BETA*RSAFMN
             ALPHI = ALPHI*RSAFMN
             ALPHR = ALPHR*RSAFMN
-            IF( ABS( BETA ).LT.SAFMIN )
+            IF( (ABS( BETA ).LT.SAFMIN) .AND. (KNT .LT. 20) )
      $         GO TO 10
 *
 *           New BETA is at most 1, at least SAFMIN
diff --git a/lib/linalg/zlarft.f b/lib/linalg/zlarft.f
index 78ad2f1481..5ad0996fab 100644
--- a/lib/linalg/zlarft.f
+++ b/lib/linalg/zlarft.f
@@ -130,8 +130,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2016
-*
 *> \ingroup complex16OTHERauxiliary
 *
 *> \par Further Details:
@@ -163,10 +161,9 @@
 *  =====================================================================
       SUBROUTINE ZLARFT( DIRECT, STOREV, N, K, V, LDV, TAU, T, LDT )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          DIRECT, STOREV
diff --git a/lib/linalg/zlascl.f b/lib/linalg/zlascl.f
index c53c6f5ad7..3d53f5ae60 100644
--- a/lib/linalg/zlascl.f
+++ b/lib/linalg/zlascl.f
@@ -136,17 +136,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date June 2016
-*
 *> \ingroup complex16OTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE ZLASCL( TYPE, KL, KU, CFROM, CTO, M, N, A, LDA, INFO )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     June 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          TYPE
diff --git a/lib/linalg/zlaset.f b/lib/linalg/zlaset.f
index 796678217b..00f5f595fc 100644
--- a/lib/linalg/zlaset.f
+++ b/lib/linalg/zlaset.f
@@ -99,17 +99,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE ZLASET( UPLO, M, N, ALPHA, BETA, A, LDA )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/zlasr.f b/lib/linalg/zlasr.f
index 69891ba522..07c91329c4 100644
--- a/lib/linalg/zlasr.f
+++ b/lib/linalg/zlasr.f
@@ -193,17 +193,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERauxiliary
 *
 *  =====================================================================
       SUBROUTINE ZLASR( SIDE, PIVOT, DIRECT, M, N, C, S, A, LDA )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          DIRECT, PIVOT, SIDE
diff --git a/lib/linalg/zlatrd.f b/lib/linalg/zlatrd.f
index ccc040993f..ee2a484723 100644
--- a/lib/linalg/zlatrd.f
+++ b/lib/linalg/zlatrd.f
@@ -140,8 +140,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERauxiliary
 *
 *> \par Further Details:
@@ -199,10 +197,9 @@
 *  =====================================================================
       SUBROUTINE ZLATRD( UPLO, N, NB, A, LDA, E, TAU, W, LDW )
 *
-*  -- LAPACK auxiliary routine (version 3.7.0) --
+*  -- LAPACK auxiliary routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
@@ -271,7 +268,7 @@
 *
                ALPHA = A( I-1, I )
                CALL ZLARFG( I-1, ALPHA, A( 1, I ), 1, TAU( I-1 ) )
-               E( I-1 ) = ALPHA
+               E( I-1 ) = DBLE( ALPHA )
                A( I-1, I ) = ONE
 *
 *              Compute W(1:i-1,i)
@@ -325,7 +322,7 @@
                ALPHA = A( I+1, I )
                CALL ZLARFG( N-I, ALPHA, A( MIN( I+2, N ), I ), 1,
      $                      TAU( I ) )
-               E( I ) = ALPHA
+               E( I ) = DBLE( ALPHA )
                A( I+1, I ) = ONE
 *
 *              Compute W(i+1:n,i)
diff --git a/lib/linalg/zpptrf.f b/lib/linalg/zpptrf.f
index 6e50b46828..a34d639131 100644
--- a/lib/linalg/zpptrf.f
+++ b/lib/linalg/zpptrf.f
@@ -92,8 +92,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERcomputational
 *
 *> \par Further Details:
@@ -119,10 +117,9 @@
 *  =====================================================================
       SUBROUTINE ZPPTRF( UPLO, N, AP, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
@@ -192,8 +189,8 @@
 *
 *           Compute U(J,J) and test for non-positive-definiteness.
 *
-            AJJ = DBLE( AP( JJ ) ) - ZDOTC( J-1, AP( JC ), 1, AP( JC ),
-     $            1 )
+            AJJ = DBLE( AP( JJ ) ) - DBLE( ZDOTC( J-1,
+     $            AP( JC ), 1, AP( JC ), 1 ) )
             IF( AJJ.LE.ZERO ) THEN
                AP( JJ ) = AJJ
                GO TO 30
diff --git a/lib/linalg/zpptri.f b/lib/linalg/zpptri.f
index cde2f6dc72..a74466eb80 100644
--- a/lib/linalg/zpptri.f
+++ b/lib/linalg/zpptri.f
@@ -86,17 +86,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE ZPPTRI( UPLO, N, AP, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
@@ -164,7 +161,7 @@
             JJ = JJ + J
             IF( J.GT.1 )
      $         CALL ZHPR( 'Upper', J-1, ONE, AP( JC ), 1, AP )
-            AJJ = AP( JJ )
+            AJJ = DBLE( AP( JJ ) )
             CALL ZDSCAL( J, AJJ, AP( JC ), 1 )
    10    CONTINUE
 *
diff --git a/lib/linalg/zscal.f b/lib/linalg/zscal.f
index 9f6d4b1d39..8085f5a399 100644
--- a/lib/linalg/zscal.f
+++ b/lib/linalg/zscal.f
@@ -61,8 +61,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level1
 *
 *> \par Further Details:
@@ -78,10 +76,9 @@
 *  =====================================================================
       SUBROUTINE ZSCAL(N,ZA,ZX,INCX)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       COMPLEX*16 ZA
@@ -114,4 +111,7 @@
          END DO
       END IF
       RETURN
+*
+*     End of ZSCAL
+*
       END
diff --git a/lib/linalg/zstedc.f b/lib/linalg/zstedc.f
new file mode 100644
index 0000000000..74d390af7e
--- /dev/null
+++ b/lib/linalg/zstedc.f
@@ -0,0 +1,483 @@
+*> \brief \b ZSTEDC
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZSTEDC + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zstedc.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zstedc.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zstedc.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZSTEDC( COMPZ, N, D, E, Z, LDZ, WORK, LWORK, RWORK,
+*                          LRWORK, IWORK, LIWORK, INFO )
+*
+*       .. Scalar Arguments ..
+*       CHARACTER          COMPZ
+*       INTEGER            INFO, LDZ, LIWORK, LRWORK, LWORK, N
+*       ..
+*       .. Array Arguments ..
+*       INTEGER            IWORK( * )
+*       DOUBLE PRECISION   D( * ), E( * ), RWORK( * )
+*       COMPLEX*16         WORK( * ), Z( LDZ, * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZSTEDC computes all eigenvalues and, optionally, eigenvectors of a
+*> symmetric tridiagonal matrix using the divide and conquer method.
+*> The eigenvectors of a full or band complex Hermitian matrix can also
+*> be found if ZHETRD or ZHPTRD or ZHBTRD has been used to reduce this
+*> matrix to tridiagonal form.
+*>
+*> This code makes very mild assumptions about floating point
+*> arithmetic. It will work on machines with a guard digit in
+*> add/subtract, or on those binary machines without guard digits
+*> which subtract like the Cray X-MP, Cray Y-MP, Cray C-90, or Cray-2.
+*> It could conceivably fail on hexadecimal or decimal machines
+*> without guard digits, but we know of none.  See DLAED3 for details.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] COMPZ
+*> \verbatim
+*>          COMPZ is CHARACTER*1
+*>          = 'N':  Compute eigenvalues only.
+*>          = 'I':  Compute eigenvectors of tridiagonal matrix also.
+*>          = 'V':  Compute eigenvectors of original Hermitian matrix
+*>                  also.  On entry, Z contains the unitary matrix used
+*>                  to reduce the original matrix to tridiagonal form.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The dimension of the symmetric tridiagonal matrix.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] D
+*> \verbatim
+*>          D is DOUBLE PRECISION array, dimension (N)
+*>          On entry, the diagonal elements of the tridiagonal matrix.
+*>          On exit, if INFO = 0, the eigenvalues in ascending order.
+*> \endverbatim
+*>
+*> \param[in,out] E
+*> \verbatim
+*>          E is DOUBLE PRECISION array, dimension (N-1)
+*>          On entry, the subdiagonal elements of the tridiagonal matrix.
+*>          On exit, E has been destroyed.
+*> \endverbatim
+*>
+*> \param[in,out] Z
+*> \verbatim
+*>          Z is COMPLEX*16 array, dimension (LDZ,N)
+*>          On entry, if COMPZ = 'V', then Z contains the unitary
+*>          matrix used in the reduction to tridiagonal form.
+*>          On exit, if INFO = 0, then if COMPZ = 'V', Z contains the
+*>          orthonormal eigenvectors of the original Hermitian matrix,
+*>          and if COMPZ = 'I', Z contains the orthonormal eigenvectors
+*>          of the symmetric tridiagonal matrix.
+*>          If  COMPZ = 'N', then Z is not referenced.
+*> \endverbatim
+*>
+*> \param[in] LDZ
+*> \verbatim
+*>          LDZ is INTEGER
+*>          The leading dimension of the array Z.  LDZ >= 1.
+*>          If eigenvectors are desired, then LDZ >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
+*>          On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*>          LWORK is INTEGER
+*>          The dimension of the array WORK.
+*>          If COMPZ = 'N' or 'I', or N <= 1, LWORK must be at least 1.
+*>          If COMPZ = 'V' and N > 1, LWORK must be at least N*N.
+*>          Note that for COMPZ = 'V', then if N is less than or
+*>          equal to the minimum divide size, usually 25, then LWORK need
+*>          only be 1.
+*>
+*>          If LWORK = -1, then a workspace query is assumed; the routine
+*>          only calculates the optimal sizes of the WORK, RWORK and
+*>          IWORK arrays, returns these values as the first entries of
+*>          the WORK, RWORK and IWORK arrays, and no error message
+*>          related to LWORK or LRWORK or LIWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] RWORK
+*> \verbatim
+*>          RWORK is DOUBLE PRECISION array, dimension (MAX(1,LRWORK))
+*>          On exit, if INFO = 0, RWORK(1) returns the optimal LRWORK.
+*> \endverbatim
+*>
+*> \param[in] LRWORK
+*> \verbatim
+*>          LRWORK is INTEGER
+*>          The dimension of the array RWORK.
+*>          If COMPZ = 'N' or N <= 1, LRWORK must be at least 1.
+*>          If COMPZ = 'V' and N > 1, LRWORK must be at least
+*>                         1 + 3*N + 2*N*lg N + 4*N**2 ,
+*>                         where lg( N ) = smallest integer k such
+*>                         that 2**k >= N.
+*>          If COMPZ = 'I' and N > 1, LRWORK must be at least
+*>                         1 + 4*N + 2*N**2 .
+*>          Note that for COMPZ = 'I' or 'V', then if N is less than or
+*>          equal to the minimum divide size, usually 25, then LRWORK
+*>          need only be max(1,2*(N-1)).
+*>
+*>          If LRWORK = -1, then a workspace query is assumed; the
+*>          routine only calculates the optimal sizes of the WORK, RWORK
+*>          and IWORK arrays, returns these values as the first entries
+*>          of the WORK, RWORK and IWORK arrays, and no error message
+*>          related to LWORK or LRWORK or LIWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] IWORK
+*> \verbatim
+*>          IWORK is INTEGER array, dimension (MAX(1,LIWORK))
+*>          On exit, if INFO = 0, IWORK(1) returns the optimal LIWORK.
+*> \endverbatim
+*>
+*> \param[in] LIWORK
+*> \verbatim
+*>          LIWORK is INTEGER
+*>          The dimension of the array IWORK.
+*>          If COMPZ = 'N' or N <= 1, LIWORK must be at least 1.
+*>          If COMPZ = 'V' or N > 1,  LIWORK must be at least
+*>                                    6 + 6*N + 5*N*lg N.
+*>          If COMPZ = 'I' or N > 1,  LIWORK must be at least
+*>                                    3 + 5*N .
+*>          Note that for COMPZ = 'I' or 'V', then if N is less than or
+*>          equal to the minimum divide size, usually 25, then LIWORK
+*>          need only be 1.
+*>
+*>          If LIWORK = -1, then a workspace query is assumed; the
+*>          routine only calculates the optimal sizes of the WORK, RWORK
+*>          and IWORK arrays, returns these values as the first entries
+*>          of the WORK, RWORK and IWORK arrays, and no error message
+*>          related to LWORK or LRWORK or LIWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit.
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value.
+*>          > 0:  The algorithm failed to compute an eigenvalue while
+*>                working on the submatrix lying in rows and columns
+*>                INFO/(N+1) through mod(INFO,N+1).
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup complex16OTHERcomputational
+*
+*> \par Contributors:
+*  ==================
+*>
+*> Jeff Rutter, Computer Science Division, University of California
+*> at Berkeley, USA
+*
+*  =====================================================================
+      SUBROUTINE ZSTEDC( COMPZ, N, D, E, Z, LDZ, WORK, LWORK, RWORK,
+     $                   LRWORK, IWORK, LIWORK, INFO )
+*
+*  -- LAPACK computational routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      CHARACTER          COMPZ
+      INTEGER            INFO, LDZ, LIWORK, LRWORK, LWORK, N
+*     ..
+*     .. Array Arguments ..
+      INTEGER            IWORK( * )
+      DOUBLE PRECISION   D( * ), E( * ), RWORK( * )
+      COMPLEX*16         WORK( * ), Z( LDZ, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ZERO, ONE, TWO
+      PARAMETER          ( ZERO = 0.0D0, ONE = 1.0D0, TWO = 2.0D0 )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            LQUERY
+      INTEGER            FINISH, I, ICOMPZ, II, J, K, LGN, LIWMIN, LL,
+     $                   LRWMIN, LWMIN, M, SMLSIZ, START
+      DOUBLE PRECISION   EPS, ORGNRM, P, TINY
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      INTEGER            ILAENV
+      DOUBLE PRECISION   DLAMCH, DLANST
+      EXTERNAL           LSAME, ILAENV, DLAMCH, DLANST
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DLASCL, DLASET, DSTEDC, DSTEQR, DSTERF, XERBLA,
+     $                   ZLACPY, ZLACRM, ZLAED0, ZSTEQR, ZSWAP
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          ABS, DBLE, INT, LOG, MAX, MOD, SQRT
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters.
+*
+      INFO = 0
+      LQUERY = ( LWORK.EQ.-1 .OR. LRWORK.EQ.-1 .OR. LIWORK.EQ.-1 )
+*
+      IF( LSAME( COMPZ, 'N' ) ) THEN
+         ICOMPZ = 0
+      ELSE IF( LSAME( COMPZ, 'V' ) ) THEN
+         ICOMPZ = 1
+      ELSE IF( LSAME( COMPZ, 'I' ) ) THEN
+         ICOMPZ = 2
+      ELSE
+         ICOMPZ = -1
+      END IF
+      IF( ICOMPZ.LT.0 ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -2
+      ELSE IF( ( LDZ.LT.1 ) .OR.
+     $         ( ICOMPZ.GT.0 .AND. LDZ.LT.MAX( 1, N ) ) ) THEN
+         INFO = -6
+      END IF
+*
+      IF( INFO.EQ.0 ) THEN
+*
+*        Compute the workspace requirements
+*
+         SMLSIZ = ILAENV( 9, 'ZSTEDC', ' ', 0, 0, 0, 0 )
+         IF( N.LE.1 .OR. ICOMPZ.EQ.0 ) THEN
+            LWMIN = 1
+            LIWMIN = 1
+            LRWMIN = 1
+         ELSE IF( N.LE.SMLSIZ ) THEN
+            LWMIN = 1
+            LIWMIN = 1
+            LRWMIN = 2*( N - 1 )
+         ELSE IF( ICOMPZ.EQ.1 ) THEN
+            LGN = INT( LOG( DBLE( N ) ) / LOG( TWO ) )
+            IF( 2**LGN.LT.N )
+     $         LGN = LGN + 1
+            IF( 2**LGN.LT.N )
+     $         LGN = LGN + 1
+            LWMIN = N*N
+            LRWMIN = 1 + 3*N + 2*N*LGN + 4*N**2
+            LIWMIN = 6 + 6*N + 5*N*LGN
+         ELSE IF( ICOMPZ.EQ.2 ) THEN
+            LWMIN = 1
+            LRWMIN = 1 + 4*N + 2*N**2
+            LIWMIN = 3 + 5*N
+         END IF
+         WORK( 1 ) = LWMIN
+         RWORK( 1 ) = LRWMIN
+         IWORK( 1 ) = LIWMIN
+*
+         IF( LWORK.LT.LWMIN .AND. .NOT.LQUERY ) THEN
+            INFO = -8
+         ELSE IF( LRWORK.LT.LRWMIN .AND. .NOT.LQUERY ) THEN
+            INFO = -10
+         ELSE IF( LIWORK.LT.LIWMIN .AND. .NOT.LQUERY ) THEN
+            INFO = -12
+         END IF
+      END IF
+*
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZSTEDC', -INFO )
+         RETURN
+      ELSE IF( LQUERY ) THEN
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 )
+     $   RETURN
+      IF( N.EQ.1 ) THEN
+         IF( ICOMPZ.NE.0 )
+     $      Z( 1, 1 ) = ONE
+         RETURN
+      END IF
+*
+*     If the following conditional clause is removed, then the routine
+*     will use the Divide and Conquer routine to compute only the
+*     eigenvalues, which requires (3N + 3N**2) real workspace and
+*     (2 + 5N + 2N lg(N)) integer workspace.
+*     Since on many architectures DSTERF is much faster than any other
+*     algorithm for finding eigenvalues only, it is used here
+*     as the default. If the conditional clause is removed, then
+*     information on the size of workspace needs to be changed.
+*
+*     If COMPZ = 'N', use DSTERF to compute the eigenvalues.
+*
+      IF( ICOMPZ.EQ.0 ) THEN
+         CALL DSTERF( N, D, E, INFO )
+         GO TO 70
+      END IF
+*
+*     If N is smaller than the minimum divide size (SMLSIZ+1), then
+*     solve the problem with another solver.
+*
+      IF( N.LE.SMLSIZ ) THEN
+*
+         CALL ZSTEQR( COMPZ, N, D, E, Z, LDZ, RWORK, INFO )
+*
+      ELSE
+*
+*        If COMPZ = 'I', we simply call DSTEDC instead.
+*
+         IF( ICOMPZ.EQ.2 ) THEN
+            CALL DLASET( 'Full', N, N, ZERO, ONE, RWORK, N )
+            LL = N*N + 1
+            CALL DSTEDC( 'I', N, D, E, RWORK, N,
+     $                   RWORK( LL ), LRWORK-LL+1, IWORK, LIWORK, INFO )
+            DO 20 J = 1, N
+               DO 10 I = 1, N
+                  Z( I, J ) = RWORK( ( J-1 )*N+I )
+   10          CONTINUE
+   20       CONTINUE
+            GO TO 70
+         END IF
+*
+*        From now on, only option left to be handled is COMPZ = 'V',
+*        i.e. ICOMPZ = 1.
+*
+*        Scale.
+*
+         ORGNRM = DLANST( 'M', N, D, E )
+         IF( ORGNRM.EQ.ZERO )
+     $      GO TO 70
+*
+         EPS = DLAMCH( 'Epsilon' )
+*
+         START = 1
+*
+*        while ( START <= N )
+*
+   30    CONTINUE
+         IF( START.LE.N ) THEN
+*
+*           Let FINISH be the position of the next subdiagonal entry
+*           such that E( FINISH ) <= TINY or FINISH = N if no such
+*           subdiagonal exists.  The matrix identified by the elements
+*           between START and FINISH constitutes an independent
+*           sub-problem.
+*
+            FINISH = START
+   40       CONTINUE
+            IF( FINISH.LT.N ) THEN
+               TINY = EPS*SQRT( ABS( D( FINISH ) ) )*
+     $                    SQRT( ABS( D( FINISH+1 ) ) )
+               IF( ABS( E( FINISH ) ).GT.TINY ) THEN
+                  FINISH = FINISH + 1
+                  GO TO 40
+               END IF
+            END IF
+*
+*           (Sub) Problem determined.  Compute its size and solve it.
+*
+            M = FINISH - START + 1
+            IF( M.GT.SMLSIZ ) THEN
+*
+*              Scale.
+*
+               ORGNRM = DLANST( 'M', M, D( START ), E( START ) )
+               CALL DLASCL( 'G', 0, 0, ORGNRM, ONE, M, 1, D( START ), M,
+     $                      INFO )
+               CALL DLASCL( 'G', 0, 0, ORGNRM, ONE, M-1, 1, E( START ),
+     $                      M-1, INFO )
+*
+               CALL ZLAED0( N, M, D( START ), E( START ), Z( 1, START ),
+     $                      LDZ, WORK, N, RWORK, IWORK, INFO )
+               IF( INFO.GT.0 ) THEN
+                  INFO = ( INFO / ( M+1 )+START-1 )*( N+1 ) +
+     $                   MOD( INFO, ( M+1 ) ) + START - 1
+                  GO TO 70
+               END IF
+*
+*              Scale back.
+*
+               CALL DLASCL( 'G', 0, 0, ONE, ORGNRM, M, 1, D( START ), M,
+     $                      INFO )
+*
+            ELSE
+               CALL DSTEQR( 'I', M, D( START ), E( START ), RWORK, M,
+     $                      RWORK( M*M+1 ), INFO )
+               CALL ZLACRM( N, M, Z( 1, START ), LDZ, RWORK, M, WORK, N,
+     $                      RWORK( M*M+1 ) )
+               CALL ZLACPY( 'A', N, M, WORK, N, Z( 1, START ), LDZ )
+               IF( INFO.GT.0 ) THEN
+                  INFO = START*( N+1 ) + FINISH
+                  GO TO 70
+               END IF
+            END IF
+*
+            START = FINISH + 1
+            GO TO 30
+         END IF
+*
+*        endwhile
+*
+*
+*        Use Selection Sort to minimize swaps of eigenvectors
+*
+         DO 60 II = 2, N
+           I = II - 1
+           K = I
+           P = D( I )
+           DO 50 J = II, N
+              IF( D( J ).LT.P ) THEN
+                 K = J
+                 P = D( J )
+              END IF
+   50      CONTINUE
+           IF( K.NE.I ) THEN
+              D( K ) = D( I )
+              D( I ) = P
+              CALL ZSWAP( N, Z( 1, I ), 1, Z( 1, K ), 1 )
+           END IF
+   60    CONTINUE
+      END IF
+*
+   70 CONTINUE
+      WORK( 1 ) = LWMIN
+      RWORK( 1 ) = LRWMIN
+      IWORK( 1 ) = LIWMIN
+*
+      RETURN
+*
+*     End of ZSTEDC
+*
+      END
diff --git a/lib/linalg/zsteqr.f b/lib/linalg/zsteqr.f
index ac47890685..47f4004e8d 100644
--- a/lib/linalg/zsteqr.f
+++ b/lib/linalg/zsteqr.f
@@ -125,17 +125,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE ZSTEQR( COMPZ, N, D, E, Z, LDZ, WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          COMPZ
diff --git a/lib/linalg/zswap.f b/lib/linalg/zswap.f
index 6768d5e6e0..93f8fc52d0 100644
--- a/lib/linalg/zswap.f
+++ b/lib/linalg/zswap.f
@@ -65,8 +65,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level1
 *
 *> \par Further Details:
@@ -81,10 +79,9 @@
 *  =====================================================================
       SUBROUTINE ZSWAP(N,ZX,INCX,ZY,INCY)
 *
-*  -- Reference BLAS level1 routine (version 3.7.0) --
+*  -- Reference BLAS level1 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER INCX,INCY,N
@@ -126,4 +123,7 @@
          END DO
       END IF
       RETURN
+*
+*     End of ZSWAP
+*
       END
diff --git a/lib/linalg/ztpmv.f b/lib/linalg/ztpmv.f
index 65aa2a0abc..363fd5a2ac 100644
--- a/lib/linalg/ztpmv.f
+++ b/lib/linalg/ztpmv.f
@@ -120,8 +120,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level2
 *
 *> \par Further Details:
@@ -142,10 +140,9 @@
 *  =====================================================================
       SUBROUTINE ZTPMV(UPLO,TRANS,DIAG,N,AP,X,INCX)
 *
-*  -- Reference BLAS level2 routine (version 3.7.0) --
+*  -- Reference BLAS level2 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER INCX,N
@@ -383,6 +380,6 @@
 *
       RETURN
 *
-*     End of ZTPMV .
+*     End of ZTPMV
 *
       END
diff --git a/lib/linalg/ztpsv.f b/lib/linalg/ztpsv.f
index 538888424a..c6f24d0b27 100644
--- a/lib/linalg/ztpsv.f
+++ b/lib/linalg/ztpsv.f
@@ -123,8 +123,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level2
 *
 *> \par Further Details:
@@ -144,10 +142,9 @@
 *  =====================================================================
       SUBROUTINE ZTPSV(UPLO,TRANS,DIAG,N,AP,X,INCX)
 *
-*  -- Reference BLAS level2 routine (version 3.7.0) --
+*  -- Reference BLAS level2 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER INCX,N
@@ -385,6 +382,6 @@
 *
       RETURN
 *
-*     End of ZTPSV .
+*     End of ZTPSV
 *
       END
diff --git a/lib/linalg/ztptri.f b/lib/linalg/ztptri.f
index 35388194c3..31284ad637 100644
--- a/lib/linalg/ztptri.f
+++ b/lib/linalg/ztptri.f
@@ -91,8 +91,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERcomputational
 *
 *> \par Further Details:
@@ -117,10 +115,9 @@
 *  =====================================================================
       SUBROUTINE ZTPTRI( UPLO, DIAG, N, AP, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          DIAG, UPLO
diff --git a/lib/linalg/ztrmm.f b/lib/linalg/ztrmm.f
index 0f445f52a7..c59c367cee 100644
--- a/lib/linalg/ztrmm.f
+++ b/lib/linalg/ztrmm.f
@@ -156,8 +156,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level3
 *
 *> \par Further Details:
@@ -177,10 +175,9 @@
 *  =====================================================================
       SUBROUTINE ZTRMM(SIDE,UPLO,TRANSA,DIAG,M,N,ALPHA,A,LDA,B,LDB)
 *
-*  -- Reference BLAS level3 routine (version 3.7.0) --
+*  -- Reference BLAS level3 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       COMPLEX*16 ALPHA
@@ -447,6 +444,6 @@
 *
       RETURN
 *
-*     End of ZTRMM .
+*     End of ZTRMM
 *
       END
diff --git a/lib/linalg/ztrmv.f b/lib/linalg/ztrmv.f
index 52d1ae6799..e8314facb7 100644
--- a/lib/linalg/ztrmv.f
+++ b/lib/linalg/ztrmv.f
@@ -125,8 +125,6 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16_blas_level2
 *
 *> \par Further Details:
@@ -147,10 +145,9 @@
 *  =====================================================================
       SUBROUTINE ZTRMV(UPLO,TRANS,DIAG,N,A,LDA,X,INCX)
 *
-*  -- Reference BLAS level2 routine (version 3.7.0) --
+*  -- Reference BLAS level2 routine --
 *  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER INCX,LDA,N
@@ -368,6 +365,6 @@
 *
       RETURN
 *
-*     End of ZTRMV .
+*     End of ZTRMV
 *
       END
diff --git a/lib/linalg/zung2l.f b/lib/linalg/zung2l.f
index 1a48c4d6bc..add5cb946b 100644
--- a/lib/linalg/zung2l.f
+++ b/lib/linalg/zung2l.f
@@ -107,17 +107,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE ZUNG2L( M, N, K, A, LDA, TAU, WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, K, LDA, M, N
diff --git a/lib/linalg/zung2r.f b/lib/linalg/zung2r.f
index 4a3fed0f0d..2823b7ebdd 100644
--- a/lib/linalg/zung2r.f
+++ b/lib/linalg/zung2r.f
@@ -107,17 +107,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE ZUNG2R( M, N, K, A, LDA, TAU, WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, K, LDA, M, N
diff --git a/lib/linalg/zungl2.f b/lib/linalg/zungl2.f
index 0774cc4405..e7a0b59603 100644
--- a/lib/linalg/zungl2.f
+++ b/lib/linalg/zungl2.f
@@ -106,17 +106,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE ZUNGL2( M, N, K, A, LDA, TAU, WORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, K, LDA, M, N
diff --git a/lib/linalg/zungql.f b/lib/linalg/zungql.f
index c63a47db56..1804ca65ff 100644
--- a/lib/linalg/zungql.f
+++ b/lib/linalg/zungql.f
@@ -121,17 +121,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE ZUNGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, K, LDA, LWORK, M, N
diff --git a/lib/linalg/zungqr.f b/lib/linalg/zungqr.f
index 5f95b64e88..b3f2c4507f 100644
--- a/lib/linalg/zungqr.f
+++ b/lib/linalg/zungqr.f
@@ -121,17 +121,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE ZUNGQR( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       INTEGER            INFO, K, LDA, LWORK, M, N
diff --git a/lib/linalg/zungtr.f b/lib/linalg/zungtr.f
index 728854332f..01e100a8cd 100644
--- a/lib/linalg/zungtr.f
+++ b/lib/linalg/zungtr.f
@@ -116,17 +116,14 @@
 *> \author Univ. of Colorado Denver
 *> \author NAG Ltd.
 *
-*> \date December 2016
-*
 *> \ingroup complex16OTHERcomputational
 *
 *  =====================================================================
       SUBROUTINE ZUNGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO )
 *
-*  -- LAPACK computational routine (version 3.7.0) --
+*  -- LAPACK computational routine --
 *  -- LAPACK is a software package provided by Univ. of Tennessee,    --
 *  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
-*     December 2016
 *
 *     .. Scalar Arguments ..
       CHARACTER          UPLO
diff --git a/lib/linalg/zunm2l.f b/lib/linalg/zunm2l.f
new file mode 100644
index 0000000000..48c2dbfc0c
--- /dev/null
+++ b/lib/linalg/zunm2l.f
@@ -0,0 +1,278 @@
+*> \brief \b ZUNM2L multiplies a general matrix by the unitary matrix from a QL factorization determined by cgeqlf (unblocked algorithm).
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZUNM2L + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zunm2l.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zunm2l.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zunm2l.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZUNM2L( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,
+*                          WORK, INFO )
+*
+*       .. Scalar Arguments ..
+*       CHARACTER          SIDE, TRANS
+*       INTEGER            INFO, K, LDA, LDC, M, N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZUNM2L overwrites the general complex m-by-n matrix C with
+*>
+*>       Q * C  if SIDE = 'L' and TRANS = 'N', or
+*>
+*>       Q**H* C  if SIDE = 'L' and TRANS = 'C', or
+*>
+*>       C * Q  if SIDE = 'R' and TRANS = 'N', or
+*>
+*>       C * Q**H if SIDE = 'R' and TRANS = 'C',
+*>
+*> where Q is a complex unitary matrix defined as the product of k
+*> elementary reflectors
+*>
+*>       Q = H(k) . . . H(2) H(1)
+*>
+*> as returned by ZGEQLF. Q is of order m if SIDE = 'L' and of order n
+*> if SIDE = 'R'.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] SIDE
+*> \verbatim
+*>          SIDE is CHARACTER*1
+*>          = 'L': apply Q or Q**H from the Left
+*>          = 'R': apply Q or Q**H from the Right
+*> \endverbatim
+*>
+*> \param[in] TRANS
+*> \verbatim
+*>          TRANS is CHARACTER*1
+*>          = 'N': apply Q  (No transpose)
+*>          = 'C': apply Q**H (Conjugate transpose)
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix C. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix C. N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*>          K is INTEGER
+*>          The number of elementary reflectors whose product defines
+*>          the matrix Q.
+*>          If SIDE = 'L', M >= K >= 0;
+*>          if SIDE = 'R', N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,K)
+*>          The i-th column must contain the vector which defines the
+*>          elementary reflector H(i), for i = 1,2,...,k, as returned by
+*>          ZGEQLF in the last k columns of its array argument A.
+*>          A is modified by the routine but restored on exit.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.
+*>          If SIDE = 'L', LDA >= max(1,M);
+*>          if SIDE = 'R', LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16 array, dimension (K)
+*>          TAU(i) must contain the scalar factor of the elementary
+*>          reflector H(i), as returned by ZGEQLF.
+*> \endverbatim
+*>
+*> \param[in,out] C
+*> \verbatim
+*>          C is COMPLEX*16 array, dimension (LDC,N)
+*>          On entry, the m-by-n matrix C.
+*>          On exit, C is overwritten by Q*C or Q**H*C or C*Q**H or C*Q.
+*> \endverbatim
+*>
+*> \param[in] LDC
+*> \verbatim
+*>          LDC is INTEGER
+*>          The leading dimension of the array C. LDC >= max(1,M).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension
+*>                                   (N) if SIDE = 'L',
+*>                                   (M) if SIDE = 'R'
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0: successful exit
+*>          < 0: if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup complex16OTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE ZUNM2L( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,
+     $                   WORK, INFO )
+*
+*  -- LAPACK computational routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      CHARACTER          SIDE, TRANS
+      INTEGER            INFO, K, LDA, LDC, M, N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16         ONE
+      PARAMETER          ( ONE = ( 1.0D+0, 0.0D+0 ) )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            LEFT, NOTRAN
+      INTEGER            I, I1, I2, I3, MI, NI, NQ
+      COMPLEX*16         AII, TAUI
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      EXTERNAL           LSAME
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA, ZLARF
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          DCONJG, MAX
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input arguments
+*
+      INFO = 0
+      LEFT = LSAME( SIDE, 'L' )
+      NOTRAN = LSAME( TRANS, 'N' )
+*
+*     NQ is the order of Q
+*
+      IF( LEFT ) THEN
+         NQ = M
+      ELSE
+         NQ = N
+      END IF
+      IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN
+         INFO = -1
+      ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'C' ) ) THEN
+         INFO = -2
+      ELSE IF( M.LT.0 ) THEN
+         INFO = -3
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -4
+      ELSE IF( K.LT.0 .OR. K.GT.NQ ) THEN
+         INFO = -5
+      ELSE IF( LDA.LT.MAX( 1, NQ ) ) THEN
+         INFO = -7
+      ELSE IF( LDC.LT.MAX( 1, M ) ) THEN
+         INFO = -10
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZUNM2L', -INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( M.EQ.0 .OR. N.EQ.0 .OR. K.EQ.0 )
+     $   RETURN
+*
+      IF( ( LEFT .AND. NOTRAN .OR. .NOT.LEFT .AND. .NOT.NOTRAN ) ) THEN
+         I1 = 1
+         I2 = K
+         I3 = 1
+      ELSE
+         I1 = K
+         I2 = 1
+         I3 = -1
+      END IF
+*
+      IF( LEFT ) THEN
+         NI = N
+      ELSE
+         MI = M
+      END IF
+*
+      DO 10 I = I1, I2, I3
+         IF( LEFT ) THEN
+*
+*           H(i) or H(i)**H is applied to C(1:m-k+i,1:n)
+*
+            MI = M - K + I
+         ELSE
+*
+*           H(i) or H(i)**H is applied to C(1:m,1:n-k+i)
+*
+            NI = N - K + I
+         END IF
+*
+*        Apply H(i) or H(i)**H
+*
+         IF( NOTRAN ) THEN
+            TAUI = TAU( I )
+         ELSE
+            TAUI = DCONJG( TAU( I ) )
+         END IF
+         AII = A( NQ-K+I, I )
+         A( NQ-K+I, I ) = ONE
+         CALL ZLARF( SIDE, MI, NI, A( 1, I ), 1, TAUI, C, LDC, WORK )
+         A( NQ-K+I, I ) = AII
+   10 CONTINUE
+      RETURN
+*
+*     End of ZUNM2L
+*
+      END
diff --git a/lib/linalg/zunm2r.f b/lib/linalg/zunm2r.f
new file mode 100644
index 0000000000..aec5a8bcae
--- /dev/null
+++ b/lib/linalg/zunm2r.f
@@ -0,0 +1,283 @@
+*> \brief \b ZUNM2R multiplies a general matrix by the unitary matrix from a QR factorization determined by cgeqrf (unblocked algorithm).
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZUNM2R + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zunm2r.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zunm2r.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zunm2r.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZUNM2R( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,
+*                          WORK, INFO )
+*
+*       .. Scalar Arguments ..
+*       CHARACTER          SIDE, TRANS
+*       INTEGER            INFO, K, LDA, LDC, M, N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZUNM2R overwrites the general complex m-by-n matrix C with
+*>
+*>       Q * C  if SIDE = 'L' and TRANS = 'N', or
+*>
+*>       Q**H* C  if SIDE = 'L' and TRANS = 'C', or
+*>
+*>       C * Q  if SIDE = 'R' and TRANS = 'N', or
+*>
+*>       C * Q**H if SIDE = 'R' and TRANS = 'C',
+*>
+*> where Q is a complex unitary matrix defined as the product of k
+*> elementary reflectors
+*>
+*>       Q = H(1) H(2) . . . H(k)
+*>
+*> as returned by ZGEQRF. Q is of order m if SIDE = 'L' and of order n
+*> if SIDE = 'R'.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] SIDE
+*> \verbatim
+*>          SIDE is CHARACTER*1
+*>          = 'L': apply Q or Q**H from the Left
+*>          = 'R': apply Q or Q**H from the Right
+*> \endverbatim
+*>
+*> \param[in] TRANS
+*> \verbatim
+*>          TRANS is CHARACTER*1
+*>          = 'N': apply Q  (No transpose)
+*>          = 'C': apply Q**H (Conjugate transpose)
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix C. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix C. N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*>          K is INTEGER
+*>          The number of elementary reflectors whose product defines
+*>          the matrix Q.
+*>          If SIDE = 'L', M >= K >= 0;
+*>          if SIDE = 'R', N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,K)
+*>          The i-th column must contain the vector which defines the
+*>          elementary reflector H(i), for i = 1,2,...,k, as returned by
+*>          ZGEQRF in the first k columns of its array argument A.
+*>          A is modified by the routine but restored on exit.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.
+*>          If SIDE = 'L', LDA >= max(1,M);
+*>          if SIDE = 'R', LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16 array, dimension (K)
+*>          TAU(i) must contain the scalar factor of the elementary
+*>          reflector H(i), as returned by ZGEQRF.
+*> \endverbatim
+*>
+*> \param[in,out] C
+*> \verbatim
+*>          C is COMPLEX*16 array, dimension (LDC,N)
+*>          On entry, the m-by-n matrix C.
+*>          On exit, C is overwritten by Q*C or Q**H*C or C*Q**H or C*Q.
+*> \endverbatim
+*>
+*> \param[in] LDC
+*> \verbatim
+*>          LDC is INTEGER
+*>          The leading dimension of the array C. LDC >= max(1,M).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension
+*>                                   (N) if SIDE = 'L',
+*>                                   (M) if SIDE = 'R'
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0: successful exit
+*>          < 0: if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup complex16OTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE ZUNM2R( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,
+     $                   WORK, INFO )
+*
+*  -- LAPACK computational routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      CHARACTER          SIDE, TRANS
+      INTEGER            INFO, K, LDA, LDC, M, N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      COMPLEX*16         ONE
+      PARAMETER          ( ONE = ( 1.0D+0, 0.0D+0 ) )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            LEFT, NOTRAN
+      INTEGER            I, I1, I2, I3, IC, JC, MI, NI, NQ
+      COMPLEX*16         AII, TAUI
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      EXTERNAL           LSAME
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA, ZLARF
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          DCONJG, MAX
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input arguments
+*
+      INFO = 0
+      LEFT = LSAME( SIDE, 'L' )
+      NOTRAN = LSAME( TRANS, 'N' )
+*
+*     NQ is the order of Q
+*
+      IF( LEFT ) THEN
+         NQ = M
+      ELSE
+         NQ = N
+      END IF
+      IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN
+         INFO = -1
+      ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'C' ) ) THEN
+         INFO = -2
+      ELSE IF( M.LT.0 ) THEN
+         INFO = -3
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -4
+      ELSE IF( K.LT.0 .OR. K.GT.NQ ) THEN
+         INFO = -5
+      ELSE IF( LDA.LT.MAX( 1, NQ ) ) THEN
+         INFO = -7
+      ELSE IF( LDC.LT.MAX( 1, M ) ) THEN
+         INFO = -10
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZUNM2R', -INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( M.EQ.0 .OR. N.EQ.0 .OR. K.EQ.0 )
+     $   RETURN
+*
+      IF( ( LEFT .AND. .NOT.NOTRAN .OR. .NOT.LEFT .AND. NOTRAN ) ) THEN
+         I1 = 1
+         I2 = K
+         I3 = 1
+      ELSE
+         I1 = K
+         I2 = 1
+         I3 = -1
+      END IF
+*
+      IF( LEFT ) THEN
+         NI = N
+         JC = 1
+      ELSE
+         MI = M
+         IC = 1
+      END IF
+*
+      DO 10 I = I1, I2, I3
+         IF( LEFT ) THEN
+*
+*           H(i) or H(i)**H is applied to C(i:m,1:n)
+*
+            MI = M - I + 1
+            IC = I
+         ELSE
+*
+*           H(i) or H(i)**H is applied to C(1:m,i:n)
+*
+            NI = N - I + 1
+            JC = I
+         END IF
+*
+*        Apply H(i) or H(i)**H
+*
+         IF( NOTRAN ) THEN
+            TAUI = TAU( I )
+         ELSE
+            TAUI = DCONJG( TAU( I ) )
+         END IF
+         AII = A( I, I )
+         A( I, I ) = ONE
+         CALL ZLARF( SIDE, MI, NI, A( I, I ), 1, TAUI, C( IC, JC ), LDC,
+     $               WORK )
+         A( I, I ) = AII
+   10 CONTINUE
+      RETURN
+*
+*     End of ZUNM2R
+*
+      END
diff --git a/lib/linalg/zunmql.f b/lib/linalg/zunmql.f
new file mode 100644
index 0000000000..06353a0c75
--- /dev/null
+++ b/lib/linalg/zunmql.f
@@ -0,0 +1,336 @@
+*> \brief \b ZUNMQL
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZUNMQL + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zunmql.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zunmql.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zunmql.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZUNMQL( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,
+*                          WORK, LWORK, INFO )
+*
+*       .. Scalar Arguments ..
+*       CHARACTER          SIDE, TRANS
+*       INTEGER            INFO, K, LDA, LDC, LWORK, M, N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZUNMQL overwrites the general complex M-by-N matrix C with
+*>
+*>                 SIDE = 'L'     SIDE = 'R'
+*> TRANS = 'N':      Q * C          C * Q
+*> TRANS = 'C':      Q**H * C       C * Q**H
+*>
+*> where Q is a complex unitary matrix defined as the product of k
+*> elementary reflectors
+*>
+*>       Q = H(k) . . . H(2) H(1)
+*>
+*> as returned by ZGEQLF. Q is of order M if SIDE = 'L' and of order N
+*> if SIDE = 'R'.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] SIDE
+*> \verbatim
+*>          SIDE is CHARACTER*1
+*>          = 'L': apply Q or Q**H from the Left;
+*>          = 'R': apply Q or Q**H from the Right.
+*> \endverbatim
+*>
+*> \param[in] TRANS
+*> \verbatim
+*>          TRANS is CHARACTER*1
+*>          = 'N':  No transpose, apply Q;
+*>          = 'C':  Conjugate transpose, apply Q**H.
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix C. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix C. N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*>          K is INTEGER
+*>          The number of elementary reflectors whose product defines
+*>          the matrix Q.
+*>          If SIDE = 'L', M >= K >= 0;
+*>          if SIDE = 'R', N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,K)
+*>          The i-th column must contain the vector which defines the
+*>          elementary reflector H(i), for i = 1,2,...,k, as returned by
+*>          ZGEQLF in the last k columns of its array argument A.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.
+*>          If SIDE = 'L', LDA >= max(1,M);
+*>          if SIDE = 'R', LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16 array, dimension (K)
+*>          TAU(i) must contain the scalar factor of the elementary
+*>          reflector H(i), as returned by ZGEQLF.
+*> \endverbatim
+*>
+*> \param[in,out] C
+*> \verbatim
+*>          C is COMPLEX*16 array, dimension (LDC,N)
+*>          On entry, the M-by-N matrix C.
+*>          On exit, C is overwritten by Q*C or Q**H*C or C*Q**H or C*Q.
+*> \endverbatim
+*>
+*> \param[in] LDC
+*> \verbatim
+*>          LDC is INTEGER
+*>          The leading dimension of the array C. LDC >= max(1,M).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
+*>          On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*>          LWORK is INTEGER
+*>          The dimension of the array WORK.
+*>          If SIDE = 'L', LWORK >= max(1,N);
+*>          if SIDE = 'R', LWORK >= max(1,M).
+*>          For good performance, LWORK should generally be larger.
+*>
+*>          If LWORK = -1, then a workspace query is assumed; the routine
+*>          only calculates the optimal size of the WORK array, returns
+*>          this value as the first entry of the WORK array, and no error
+*>          message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup complex16OTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE ZUNMQL( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,
+     $                   WORK, LWORK, INFO )
+*
+*  -- LAPACK computational routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      CHARACTER          SIDE, TRANS
+      INTEGER            INFO, K, LDA, LDC, LWORK, M, N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      INTEGER            NBMAX, LDT, TSIZE
+      PARAMETER          ( NBMAX = 64, LDT = NBMAX+1,
+     $                     TSIZE = LDT*NBMAX )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            LEFT, LQUERY, NOTRAN
+      INTEGER            I, I1, I2, I3, IB, IINFO, IWT, LDWORK, LWKOPT,
+     $                   MI, NB, NBMIN, NI, NQ, NW
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      INTEGER            ILAENV
+      EXTERNAL           LSAME, ILAENV
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA, ZLARFB, ZLARFT, ZUNM2L
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX, MIN
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input arguments
+*
+      INFO = 0
+      LEFT = LSAME( SIDE, 'L' )
+      NOTRAN = LSAME( TRANS, 'N' )
+      LQUERY = ( LWORK.EQ.-1 )
+*
+*     NQ is the order of Q and NW is the minimum dimension of WORK
+*
+      IF( LEFT ) THEN
+         NQ = M
+         NW = MAX( 1, N )
+      ELSE
+         NQ = N
+         NW = MAX( 1, M )
+      END IF
+      IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN
+         INFO = -1
+      ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'C' ) ) THEN
+         INFO = -2
+      ELSE IF( M.LT.0 ) THEN
+         INFO = -3
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -4
+      ELSE IF( K.LT.0 .OR. K.GT.NQ ) THEN
+         INFO = -5
+      ELSE IF( LDA.LT.MAX( 1, NQ ) ) THEN
+         INFO = -7
+      ELSE IF( LDC.LT.MAX( 1, M ) ) THEN
+         INFO = -10
+      ELSE IF( LWORK.LT.NW .AND. .NOT.LQUERY ) THEN
+         INFO = -12
+      END IF
+*
+      IF( INFO.EQ.0 ) THEN
+*
+*        Compute the workspace requirements
+*
+         IF( M.EQ.0 .OR. N.EQ.0 ) THEN
+            LWKOPT = 1
+         ELSE
+            NB = MIN( NBMAX, ILAENV( 1, 'ZUNMQL', SIDE // TRANS, M, N,
+     $                               K, -1 ) )
+            LWKOPT = NW*NB + TSIZE
+         END IF
+         WORK( 1 ) = LWKOPT
+      END IF
+*
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZUNMQL', -INFO )
+         RETURN
+      ELSE IF( LQUERY ) THEN
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( M.EQ.0 .OR. N.EQ.0 ) THEN
+         RETURN
+      END IF
+*
+      NBMIN = 2
+      LDWORK = NW
+      IF( NB.GT.1 .AND. NB.LT.K ) THEN
+         IF( LWORK.LT.LWKOPT ) THEN
+            NB = (LWORK-TSIZE) / LDWORK
+            NBMIN = MAX( 2, ILAENV( 2, 'ZUNMQL', SIDE // TRANS, M, N, K,
+     $              -1 ) )
+         END IF
+      END IF
+*
+      IF( NB.LT.NBMIN .OR. NB.GE.K ) THEN
+*
+*        Use unblocked code
+*
+         CALL ZUNM2L( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, WORK,
+     $                IINFO )
+      ELSE
+*
+*        Use blocked code
+*
+         IWT = 1 + NW*NB
+         IF( ( LEFT .AND. NOTRAN ) .OR.
+     $       ( .NOT.LEFT .AND. .NOT.NOTRAN ) ) THEN
+            I1 = 1
+            I2 = K
+            I3 = NB
+         ELSE
+            I1 = ( ( K-1 ) / NB )*NB + 1
+            I2 = 1
+            I3 = -NB
+         END IF
+*
+         IF( LEFT ) THEN
+            NI = N
+         ELSE
+            MI = M
+         END IF
+*
+         DO 10 I = I1, I2, I3
+            IB = MIN( NB, K-I+1 )
+*
+*           Form the triangular factor of the block reflector
+*           H = H(i+ib-1) . . . H(i+1) H(i)
+*
+            CALL ZLARFT( 'Backward', 'Columnwise', NQ-K+I+IB-1, IB,
+     $                   A( 1, I ), LDA, TAU( I ), WORK( IWT ), LDT )
+            IF( LEFT ) THEN
+*
+*              H or H**H is applied to C(1:m-k+i+ib-1,1:n)
+*
+               MI = M - K + I + IB - 1
+            ELSE
+*
+*              H or H**H is applied to C(1:m,1:n-k+i+ib-1)
+*
+               NI = N - K + I + IB - 1
+            END IF
+*
+*           Apply H or H**H
+*
+            CALL ZLARFB( SIDE, TRANS, 'Backward', 'Columnwise', MI, NI,
+     $                   IB, A( 1, I ), LDA, WORK( IWT ), LDT, C, LDC,
+     $                   WORK, LDWORK )
+   10    CONTINUE
+      END IF
+      WORK( 1 ) = LWKOPT
+      RETURN
+*
+*     End of ZUNMQL
+*
+      END
diff --git a/lib/linalg/zunmqr.f b/lib/linalg/zunmqr.f
new file mode 100644
index 0000000000..2ae205f4fd
--- /dev/null
+++ b/lib/linalg/zunmqr.f
@@ -0,0 +1,337 @@
+*> \brief \b ZUNMQR
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZUNMQR + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zunmqr.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zunmqr.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zunmqr.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZUNMQR( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,
+*                          WORK, LWORK, INFO )
+*
+*       .. Scalar Arguments ..
+*       CHARACTER          SIDE, TRANS
+*       INTEGER            INFO, K, LDA, LDC, LWORK, M, N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZUNMQR overwrites the general complex M-by-N matrix C with
+*>
+*>                 SIDE = 'L'     SIDE = 'R'
+*> TRANS = 'N':      Q * C          C * Q
+*> TRANS = 'C':      Q**H * C       C * Q**H
+*>
+*> where Q is a complex unitary matrix defined as the product of k
+*> elementary reflectors
+*>
+*>       Q = H(1) H(2) . . . H(k)
+*>
+*> as returned by ZGEQRF. Q is of order M if SIDE = 'L' and of order N
+*> if SIDE = 'R'.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] SIDE
+*> \verbatim
+*>          SIDE is CHARACTER*1
+*>          = 'L': apply Q or Q**H from the Left;
+*>          = 'R': apply Q or Q**H from the Right.
+*> \endverbatim
+*>
+*> \param[in] TRANS
+*> \verbatim
+*>          TRANS is CHARACTER*1
+*>          = 'N':  No transpose, apply Q;
+*>          = 'C':  Conjugate transpose, apply Q**H.
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix C. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix C. N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*>          K is INTEGER
+*>          The number of elementary reflectors whose product defines
+*>          the matrix Q.
+*>          If SIDE = 'L', M >= K >= 0;
+*>          if SIDE = 'R', N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension (LDA,K)
+*>          The i-th column must contain the vector which defines the
+*>          elementary reflector H(i), for i = 1,2,...,k, as returned by
+*>          ZGEQRF in the first k columns of its array argument A.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.
+*>          If SIDE = 'L', LDA >= max(1,M);
+*>          if SIDE = 'R', LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16 array, dimension (K)
+*>          TAU(i) must contain the scalar factor of the elementary
+*>          reflector H(i), as returned by ZGEQRF.
+*> \endverbatim
+*>
+*> \param[in,out] C
+*> \verbatim
+*>          C is COMPLEX*16 array, dimension (LDC,N)
+*>          On entry, the M-by-N matrix C.
+*>          On exit, C is overwritten by Q*C or Q**H*C or C*Q**H or C*Q.
+*> \endverbatim
+*>
+*> \param[in] LDC
+*> \verbatim
+*>          LDC is INTEGER
+*>          The leading dimension of the array C. LDC >= max(1,M).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
+*>          On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*>          LWORK is INTEGER
+*>          The dimension of the array WORK.
+*>          If SIDE = 'L', LWORK >= max(1,N);
+*>          if SIDE = 'R', LWORK >= max(1,M).
+*>          For good performance, LWORK should generally be larger.
+*>
+*>          If LWORK = -1, then a workspace query is assumed; the routine
+*>          only calculates the optimal size of the WORK array, returns
+*>          this value as the first entry of the WORK array, and no error
+*>          message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup complex16OTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE ZUNMQR( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,
+     $                   WORK, LWORK, INFO )
+*
+*  -- LAPACK computational routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      CHARACTER          SIDE, TRANS
+      INTEGER            INFO, K, LDA, LDC, LWORK, M, N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      INTEGER            NBMAX, LDT, TSIZE
+      PARAMETER          ( NBMAX = 64, LDT = NBMAX+1,
+     $                     TSIZE = LDT*NBMAX )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            LEFT, LQUERY, NOTRAN
+      INTEGER            I, I1, I2, I3, IB, IC, IINFO, IWT, JC, LDWORK,
+     $                   LWKOPT, MI, NB, NBMIN, NI, NQ, NW
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      INTEGER            ILAENV
+      EXTERNAL           LSAME, ILAENV
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA, ZLARFB, ZLARFT, ZUNM2R
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX, MIN
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input arguments
+*
+      INFO = 0
+      LEFT = LSAME( SIDE, 'L' )
+      NOTRAN = LSAME( TRANS, 'N' )
+      LQUERY = ( LWORK.EQ.-1 )
+*
+*     NQ is the order of Q and NW is the minimum dimension of WORK
+*
+      IF( LEFT ) THEN
+         NQ = M
+         NW = MAX( 1, N )
+      ELSE
+         NQ = N
+         NW = MAX( 1, M )
+      END IF
+      IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN
+         INFO = -1
+      ELSE IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'C' ) ) THEN
+         INFO = -2
+      ELSE IF( M.LT.0 ) THEN
+         INFO = -3
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -4
+      ELSE IF( K.LT.0 .OR. K.GT.NQ ) THEN
+         INFO = -5
+      ELSE IF( LDA.LT.MAX( 1, NQ ) ) THEN
+         INFO = -7
+      ELSE IF( LDC.LT.MAX( 1, M ) ) THEN
+         INFO = -10
+      ELSE IF( LWORK.LT.NW .AND. .NOT.LQUERY ) THEN
+         INFO = -12
+      END IF
+*
+      IF( INFO.EQ.0 ) THEN
+*
+*        Compute the workspace requirements
+*
+         NB = MIN( NBMAX, ILAENV( 1, 'ZUNMQR', SIDE // TRANS, M, N, K,
+     $        -1 ) )
+         LWKOPT = NW*NB + TSIZE
+         WORK( 1 ) = LWKOPT
+      END IF
+*
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZUNMQR', -INFO )
+         RETURN
+      ELSE IF( LQUERY ) THEN
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( M.EQ.0 .OR. N.EQ.0 .OR. K.EQ.0 ) THEN
+         WORK( 1 ) = 1
+         RETURN
+      END IF
+*
+      NBMIN = 2
+      LDWORK = NW
+      IF( NB.GT.1 .AND. NB.LT.K ) THEN
+         IF( LWORK.LT.LWKOPT ) THEN
+            NB = (LWORK-TSIZE) / LDWORK
+            NBMIN = MAX( 2, ILAENV( 2, 'ZUNMQR', SIDE // TRANS, M, N, K,
+     $              -1 ) )
+         END IF
+      END IF
+*
+      IF( NB.LT.NBMIN .OR. NB.GE.K ) THEN
+*
+*        Use unblocked code
+*
+         CALL ZUNM2R( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC, WORK,
+     $                IINFO )
+      ELSE
+*
+*        Use blocked code
+*
+         IWT = 1 + NW*NB
+         IF( ( LEFT .AND. .NOT.NOTRAN ) .OR.
+     $       ( .NOT.LEFT .AND. NOTRAN ) ) THEN
+            I1 = 1
+            I2 = K
+            I3 = NB
+         ELSE
+            I1 = ( ( K-1 ) / NB )*NB + 1
+            I2 = 1
+            I3 = -NB
+         END IF
+*
+         IF( LEFT ) THEN
+            NI = N
+            JC = 1
+         ELSE
+            MI = M
+            IC = 1
+         END IF
+*
+         DO 10 I = I1, I2, I3
+            IB = MIN( NB, K-I+1 )
+*
+*           Form the triangular factor of the block reflector
+*           H = H(i) H(i+1) . . . H(i+ib-1)
+*
+            CALL ZLARFT( 'Forward', 'Columnwise', NQ-I+1, IB, A( I, I ),
+     $                   LDA, TAU( I ), WORK( IWT ), LDT )
+            IF( LEFT ) THEN
+*
+*              H or H**H is applied to C(i:m,1:n)
+*
+               MI = M - I + 1
+               IC = I
+            ELSE
+*
+*              H or H**H is applied to C(1:m,i:n)
+*
+               NI = N - I + 1
+               JC = I
+            END IF
+*
+*           Apply H or H**H
+*
+            CALL ZLARFB( SIDE, TRANS, 'Forward', 'Columnwise', MI, NI,
+     $                   IB, A( I, I ), LDA, WORK( IWT ), LDT,
+     $                   C( IC, JC ), LDC, WORK, LDWORK )
+   10    CONTINUE
+      END IF
+      WORK( 1 ) = LWKOPT
+      RETURN
+*
+*     End of ZUNMQR
+*
+      END
diff --git a/lib/linalg/zunmtr.f b/lib/linalg/zunmtr.f
new file mode 100644
index 0000000000..441a7c2bcc
--- /dev/null
+++ b/lib/linalg/zunmtr.f
@@ -0,0 +1,307 @@
+*> \brief \b ZUNMTR
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZUNMTR + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zunmtr.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zunmtr.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zunmtr.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE ZUNMTR( SIDE, UPLO, TRANS, M, N, A, LDA, TAU, C, LDC,
+*                          WORK, LWORK, INFO )
+*
+*       .. Scalar Arguments ..
+*       CHARACTER          SIDE, TRANS, UPLO
+*       INTEGER            INFO, LDA, LDC, LWORK, M, N
+*       ..
+*       .. Array Arguments ..
+*       COMPLEX*16         A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> ZUNMTR overwrites the general complex M-by-N matrix C with
+*>
+*>                 SIDE = 'L'     SIDE = 'R'
+*> TRANS = 'N':      Q * C          C * Q
+*> TRANS = 'C':      Q**H * C       C * Q**H
+*>
+*> where Q is a complex unitary matrix of order nq, with nq = m if
+*> SIDE = 'L' and nq = n if SIDE = 'R'. Q is defined as the product of
+*> nq-1 elementary reflectors, as returned by ZHETRD:
+*>
+*> if UPLO = 'U', Q = H(nq-1) . . . H(2) H(1);
+*>
+*> if UPLO = 'L', Q = H(1) H(2) . . . H(nq-1).
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] SIDE
+*> \verbatim
+*>          SIDE is CHARACTER*1
+*>          = 'L': apply Q or Q**H from the Left;
+*>          = 'R': apply Q or Q**H from the Right.
+*> \endverbatim
+*>
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          = 'U': Upper triangle of A contains elementary reflectors
+*>                 from ZHETRD;
+*>          = 'L': Lower triangle of A contains elementary reflectors
+*>                 from ZHETRD.
+*> \endverbatim
+*>
+*> \param[in] TRANS
+*> \verbatim
+*>          TRANS is CHARACTER*1
+*>          = 'N':  No transpose, apply Q;
+*>          = 'C':  Conjugate transpose, apply Q**H.
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*>          M is INTEGER
+*>          The number of rows of the matrix C. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of columns of the matrix C. N >= 0.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is COMPLEX*16 array, dimension
+*>                               (LDA,M) if SIDE = 'L'
+*>                               (LDA,N) if SIDE = 'R'
+*>          The vectors which define the elementary reflectors, as
+*>          returned by ZHETRD.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.
+*>          LDA >= max(1,M) if SIDE = 'L'; LDA >= max(1,N) if SIDE = 'R'.
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*>          TAU is COMPLEX*16 array, dimension
+*>                               (M-1) if SIDE = 'L'
+*>                               (N-1) if SIDE = 'R'
+*>          TAU(i) must contain the scalar factor of the elementary
+*>          reflector H(i), as returned by ZHETRD.
+*> \endverbatim
+*>
+*> \param[in,out] C
+*> \verbatim
+*>          C is COMPLEX*16 array, dimension (LDC,N)
+*>          On entry, the M-by-N matrix C.
+*>          On exit, C is overwritten by Q*C or Q**H*C or C*Q**H or C*Q.
+*> \endverbatim
+*>
+*> \param[in] LDC
+*> \verbatim
+*>          LDC is INTEGER
+*>          The leading dimension of the array C. LDC >= max(1,M).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
+*>          On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*>          LWORK is INTEGER
+*>          The dimension of the array WORK.
+*>          If SIDE = 'L', LWORK >= max(1,N);
+*>          if SIDE = 'R', LWORK >= max(1,M).
+*>          For optimum performance LWORK >= N*NB if SIDE = 'L', and
+*>          LWORK >=M*NB if SIDE = 'R', where NB is the optimal
+*>          blocksize.
+*>
+*>          If LWORK = -1, then a workspace query is assumed; the routine
+*>          only calculates the optimal size of the WORK array, returns
+*>          this value as the first entry of the WORK array, and no error
+*>          message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup complex16OTHERcomputational
+*
+*  =====================================================================
+      SUBROUTINE ZUNMTR( SIDE, UPLO, TRANS, M, N, A, LDA, TAU, C, LDC,
+     $                   WORK, LWORK, INFO )
+*
+*  -- LAPACK computational routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      CHARACTER          SIDE, TRANS, UPLO
+      INTEGER            INFO, LDA, LDC, LWORK, M, N
+*     ..
+*     .. Array Arguments ..
+      COMPLEX*16         A( LDA, * ), C( LDC, * ), TAU( * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Local Scalars ..
+      LOGICAL            LEFT, LQUERY, UPPER
+      INTEGER            I1, I2, IINFO, LWKOPT, MI, NB, NI, NQ, NW
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      INTEGER            ILAENV
+      EXTERNAL           LSAME, ILAENV
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA, ZUNMQL, ZUNMQR
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input arguments
+*
+      INFO = 0
+      LEFT = LSAME( SIDE, 'L' )
+      UPPER = LSAME( UPLO, 'U' )
+      LQUERY = ( LWORK.EQ.-1 )
+*
+*     NQ is the order of Q and NW is the minimum dimension of WORK
+*
+      IF( LEFT ) THEN
+         NQ = M
+         NW = MAX( 1, N )
+      ELSE
+         NQ = N
+         NW = MAX( 1, M )
+      END IF
+      IF( .NOT.LEFT .AND. .NOT.LSAME( SIDE, 'R' ) ) THEN
+         INFO = -1
+      ELSE IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
+         INFO = -2
+      ELSE IF( .NOT.LSAME( TRANS, 'N' ) .AND. .NOT.LSAME( TRANS, 'C' ) )
+     $          THEN
+         INFO = -3
+      ELSE IF( M.LT.0 ) THEN
+         INFO = -4
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -5
+      ELSE IF( LDA.LT.MAX( 1, NQ ) ) THEN
+         INFO = -7
+      ELSE IF( LDC.LT.MAX( 1, M ) ) THEN
+         INFO = -10
+      ELSE IF( LWORK.LT.NW .AND. .NOT.LQUERY ) THEN
+         INFO = -12
+      END IF
+*
+      IF( INFO.EQ.0 ) THEN
+         IF( UPPER ) THEN
+            IF( LEFT ) THEN
+               NB = ILAENV( 1, 'ZUNMQL', SIDE // TRANS, M-1, N, M-1,
+     $              -1 )
+            ELSE
+               NB = ILAENV( 1, 'ZUNMQL', SIDE // TRANS, M, N-1, N-1,
+     $              -1 )
+            END IF
+         ELSE
+            IF( LEFT ) THEN
+               NB = ILAENV( 1, 'ZUNMQR', SIDE // TRANS, M-1, N, M-1,
+     $              -1 )
+            ELSE
+               NB = ILAENV( 1, 'ZUNMQR', SIDE // TRANS, M, N-1, N-1,
+     $              -1 )
+            END IF
+         END IF
+         LWKOPT = NW*NB
+         WORK( 1 ) = LWKOPT
+      END IF
+*
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'ZUNMTR', -INFO )
+         RETURN
+      ELSE IF( LQUERY ) THEN
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( M.EQ.0 .OR. N.EQ.0 .OR. NQ.EQ.1 ) THEN
+         WORK( 1 ) = 1
+         RETURN
+      END IF
+*
+      IF( LEFT ) THEN
+         MI = M - 1
+         NI = N
+      ELSE
+         MI = M
+         NI = N - 1
+      END IF
+*
+      IF( UPPER ) THEN
+*
+*        Q was determined by a call to ZHETRD with UPLO = 'U'
+*
+         CALL ZUNMQL( SIDE, TRANS, MI, NI, NQ-1, A( 1, 2 ), LDA, TAU, C,
+     $                LDC, WORK, LWORK, IINFO )
+      ELSE
+*
+*        Q was determined by a call to ZHETRD with UPLO = 'L'
+*
+         IF( LEFT ) THEN
+            I1 = 2
+            I2 = 1
+         ELSE
+            I1 = 1
+            I2 = 2
+         END IF
+         CALL ZUNMQR( SIDE, TRANS, MI, NI, NQ-1, A( 2, 1 ), LDA, TAU,
+     $                C( I1, I2 ), LDC, WORK, LWORK, IINFO )
+      END IF
+      WORK( 1 ) = LWKOPT
+      RETURN
+*
+*     End of ZUNMTR
+*
+      END
diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py
index a439da34d2..5452853b82 100644
--- a/lib/mdi/Install.py
+++ b/lib/mdi/Install.py
@@ -34,12 +34,12 @@ make lib-meam args="-m ifort"   # build MEAM lib with custom Makefile.ifort (usi
 
 # settings
 
-version = "1.3.2"
+version = "1.4.1"
 url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version
 
 # known checksums for different MDI versions. used to validate the download.
 checksums = { \
-              '1.3.2' : '836f5da400d8cff0f0e4435640f9454f', \
+              '1.4.1' : 'f9505fccd4c79301a619f6452dad4ad9', \
               }
 
 # print error message or help
@@ -177,7 +177,7 @@ 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'))
@@ -201,10 +201,10 @@ 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/mdi/Makefile.g++ b/lib/mdi/Makefile.g++
deleted file mode 100644
index 15cc9c3a3b..0000000000
--- a/lib/mdi/Makefile.g++
+++ /dev/null
@@ -1,18 +0,0 @@
-SHELL = /bin/sh
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.empty
-
-# ------ MAKE PROCEDURE ------
-
-lib: 	$(OBJ)
-	mkdir -p build
-	cd build; cmake -Dlibtype=SHARED -Dlanguage=CXX -D CMAKE_C_COMPILER=gcc -D CMAKE_CXX_COMPILER=g++ ../MDI_Library; make
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# ------ CLEAN ------
-
-clean:
-	-rm *.o *.h $(LIB)
-	-rm -r build
diff --git a/lib/mdi/Makefile.gcc b/lib/mdi/Makefile.gcc
index ef8a96f5ad..3653f77a2f 100644
--- a/lib/mdi/Makefile.gcc
+++ b/lib/mdi/Makefile.gcc
@@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty
 
 lib: 	$(OBJ)
 	mkdir -p build
-	cd build; cmake -Dlibtype=SHARED -Dlanguage=C -D CMAKE_C_COMPILER=gcc ../MDI_Library; make
+	cd build && cmake -D libtype=STATIC -D language=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D mpi=ON -D plugins=ON -D python_plugins=ON -D CMAKE_C_COMPILER=gcc ../MDI_Library && make
 	@cp $(EXTRAMAKE) Makefile.lammps
 
 # ------ CLEAN ------
diff --git a/lib/mdi/Makefile.icc b/lib/mdi/Makefile.icc
index d70ff28f97..615ebf9070 100644
--- a/lib/mdi/Makefile.icc
+++ b/lib/mdi/Makefile.icc
@@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty
 
 lib: 	$(OBJ)
 	mkdir -p build
-	cd build; cmake -Dlibtype=SHARED -Dlanguage=C -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icc ../MDI_Library; make
+	cd build && cmake -D libtype=STATIC -D language=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D mpi=ON -D plugins=ON -D python_plugins=ON -D CMAKE_C_COMPILER=icc ../MDI_Library && make
 	@cp $(EXTRAMAKE) Makefile.lammps
 
 # ------ CLEAN ------
diff --git a/lib/mdi/Makefile.lammps.empty b/lib/mdi/Makefile.lammps.empty
index 3aabe162d2..01c8fe0b70 100644
--- a/lib/mdi/Makefile.lammps.empty
+++ b/lib/mdi/Makefile.lammps.empty
@@ -1,5 +1,7 @@
 # Settings that the LAMMPS build will import when this package library is used
 
-mdi_SYSINC = 
-mdi_SYSLIB =
-mdi_SYSPATH = 
\ No newline at end of file
+mdi_python_SYSLIB = $(shell which python3-config > /dev/null 2>&1 && python3-config --ldflags --embed > /dev/null 2>&1 && python3-config --ldflags --embed || (which python3-config > /dev/null 2>&1 && python3-config --ldflags || :) )
+
+mdi_SYSINC =
+mdi_SYSLIB = $(mdi_python_SYSLIB)
+mdi_SYSPATH =
diff --git a/lib/mdi/Makefile.mpi b/lib/mdi/Makefile.mpi
index cff60f5e0b..4274f3e0e8 100644
--- a/lib/mdi/Makefile.mpi
+++ b/lib/mdi/Makefile.mpi
@@ -8,7 +8,7 @@ EXTRAMAKE = Makefile.lammps.empty
 
 lib: 	$(OBJ)
 	mkdir -p build
-	cd build; cmake -Dlibtype=SHARED -Dlanguage=CXX -D CMAKE_C_COMPILER=mpicc -D CMAKE_CXX_COMPILER=mpicxx ../MDI_Library; make
+	cd build && cmake -D libtype=STATIC -D language=C -D CMAKE_POSITION_INDEPENDENT_CODE=yes -D mpi=ON -D plugins=ON -D python_plugins=ON -D CMAKE_C_COMPILER=mpicc ../MDI_Library && make
 	@cp $(EXTRAMAKE) Makefile.lammps
 
 # ------ CLEAN ------
diff --git a/python/examples/pizza/dump.py b/python/examples/pizza/dump.py
index 5c7fab33ae..cdc73a8b38 100644
--- a/python/examples/pizza/dump.py
+++ b/python/examples/pizza/dump.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/python/examples/pizza/gl.py b/python/examples/pizza/gl.py
index d4b4f313c3..7c5633ac55 100644
--- a/python/examples/pizza/gl.py
+++ b/python/examples/pizza/gl.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/python/examples/pizza/gnu.py b/python/examples/pizza/gnu.py
index 6e0fc1ee0b..712b47d6ac 100644
--- a/python/examples/pizza/gnu.py
+++ b/python/examples/pizza/gnu.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/python/examples/pizza/pdbfile.py b/python/examples/pizza/pdbfile.py
index efdf32fab1..7ae3546faf 100644
--- a/python/examples/pizza/pdbfile.py
+++ b/python/examples/pizza/pdbfile.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/python/examples/pizza/vizinfo.py b/python/examples/pizza/vizinfo.py
index ebf490584e..a150a9c84f 100644
--- a/python/examples/pizza/vizinfo.py
+++ b/python/examples/pizza/vizinfo.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/python/examples/pizza/vmd.py b/python/examples/pizza/vmd.py
index 72da0f1a1d..00b8615092 100644
--- a/python/examples/pizza/vmd.py
+++ b/python/examples/pizza/vmd.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/src/.gitignore b/src/.gitignore
index 4c1cf49b3b..44615bd25e 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -409,8 +409,8 @@
 /angle_mm3.h
 /angle_quartic.cpp
 /angle_quartic.h
-/angle_sdk.cpp
-/angle_sdk.h
+/angle_spica.cpp
+/angle_spica.h
 /angle_table.cpp
 /angle_table.h
 /atom_vec_angle.cpp
@@ -990,7 +990,7 @@
 /improper_umbrella.h
 /interlayer_taper.h
 /kissfft.h
-/lj_sdk_common.h
+/lj_spica_common.h
 /math_complex.h
 /math_vector.h
 /message.cpp
@@ -1218,12 +1218,12 @@
 /pair_lj_long_tip4p_long.h
 /pair_lj_cut_tgpu.cpp
 /pair_lj_cut_tgpu.h
-/pair_lj_sdk.cpp
-/pair_lj_sdk.h
-/pair_lj_sdk_coul_long.cpp
-/pair_lj_sdk_coul_long.h
-/pair_lj_sdk_coul_msm.cpp
-/pair_lj_sdk_coul_msm.h
+/pair_lj_spica.cpp
+/pair_lj_spica.h
+/pair_lj_spica_coul_long.cpp
+/pair_lj_spica_coul_long.h
+/pair_lj_spica_coul_msm.cpp
+/pair_lj_spica_coul_msm.h
 /pair_lj_sf_dipole_sf.cpp
 /pair_lj_sf_dipole_sf.h
 /pair_lj_switch3_coulgauss_long.cpp
@@ -1522,6 +1522,8 @@
 /fix_smd_wall_surface.h
 /fix_srp.cpp
 /fix_srp.h
+/fix_srp_react.cpp
+/fix_srp_react.h
 /fix_tfmc.cpp
 /fix_tfmc.h
 /fix_ttm.cpp
@@ -1562,6 +1564,8 @@
 /pair_smd_ulsph.h
 /pair_srp.cpp
 /pair_srp.h
+/pair_srp_react.cpp
+/pair_srp_react.h
 /pair_thole.cpp
 /pair_thole.h
 /pair_buck_mdf.cpp
diff --git a/src/AMOEBA/Install.sh b/src/AMOEBA/Install.sh
new file mode 100644
index 0000000000..a4032d781e
--- /dev/null
+++ b/src/AMOEBA/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
+}
+
+# pair style amoeba calls KSPACE functions and requires FFT grid.
+
+if (test $1 = 1) then
+  if (test ! -e ../pppm.cpp) then
+    echo "Must install KSPACE package with AMOEBA package"
+    exit 1
+  fi
+fi
+
+for file in *.cpp *.h; do
+    action ${file}
+done
diff --git a/src/AMOEBA/amoeba_charge_transfer.cpp b/src/AMOEBA/amoeba_charge_transfer.cpp
new file mode 100644
index 0000000000..1528ea348f
--- /dev/null
+++ b/src/AMOEBA/amoeba_charge_transfer.cpp
@@ -0,0 +1,167 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+
+#include "atom.h"
+#include "memory.h"
+#include "neigh_list.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+
+/* ----------------------------------------------------------------------
+   charge_transfer = HIPPO charge transfer forces
+   adapted from Tinker echgtrn1b() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::charge_transfer()
+{
+  int i,j,ii,jj,itype,jtype,iclass,jclass;
+  double e,de,felec;
+  double rr1,r,r2;
+  double r3,r4,r5;
+  double xi,yi,zi;
+  double xr,yr,zr;
+  double chgi,chgj;
+  double alphai,alphaj;
+  double expi,expj;
+  double frcx,frcy,frcz;
+  double vxx,vyy,vzz;
+  double vxy,vxz,vyz;
+  double taper,dtaper;
+  double factor_mpole;
+
+  int inum,jnum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  // set cutoffs and taper coeffs
+
+  choose(QFER);
+
+  // owned atoms
+
+  double **x = atom->x;
+  double **f = atom->f;
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // set the energy unit conversion factor
+
+  felec = electric / am_dielectric;
+
+  // find charge transfer energy and derivatives via neighbor list
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    xi = x[i][0];
+    yi = x[i][1];
+    zi = x[i][2];
+    chgi = chgct[iclass];
+    alphai = dmpct[iclass];
+    if (alphai == 0.0) alphai = 100.0;
+
+    // evaluate all sites within the cutoff distance
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_mpole = special_mpole[sbmask15(j)];
+      if (factor_mpole == 0.0) continue;
+      j &= NEIGHMASK15;
+
+      xr = x[j][0] - xi;
+      yr = x[j][1] - yi;
+      zr = x[j][2] - zi;
+      r2 = xr*xr + yr* yr + zr*zr;
+      if (r2 > off2) continue;
+
+      jtype = amtype[j];
+      jclass = amtype2class[jtype];
+
+      r = sqrt(r2);
+      rr1 = 1.0 / r;
+      chgj = chgct[jclass];
+      alphaj = dmpct[jclass];
+      if (alphaj == 0.0) alphaj = 100.0;
+
+      expi = exp(-alphai*r);
+      expj = exp(-alphaj*r);
+      e = -chgi*expj - chgj*expi;
+      de = chgi*expj*alphaj + chgj*expi*alphai;
+      e = felec * e * factor_mpole;
+      de = felec * de * factor_mpole;
+
+      // use energy switching if near the cutoff distance
+
+      if (r2 > cut2) {
+        r3 = r2 * r;
+        r4 = r2 * r2;
+        r5 = r2 * r3;
+        taper = c5*r5 + c4*r4 + c3*r3 + c2*r2 + c1*r + c0;
+        dtaper = 5.0*c5*r4 + 4.0*c4*r3 + 3.0*c3*r2 + 2.0*c2*r + c1;
+        de = e*dtaper + de*taper;
+        e *= taper;
+      }
+
+      eqxfer += e;
+
+      // compute the force components for this interaction
+
+      frcx = de * xr * rr1;
+      frcy = de * yr * rr1;
+      frcz = de * zr * rr1;
+
+      // increment the total charge transfer energy and derivatives
+
+      f[i][0] += frcx;
+      f[i][1] += frcy;
+      f[i][2] += frcz;
+      f[j][0] -= frcx;
+      f[j][1] -= frcy;
+      f[j][2] -= frcz;
+
+      // increment the internal virial tensor components
+
+      if (vflag_global) {
+        vxx = xr * frcx;
+        vxy = yr * frcx;
+        vxz = zr * frcx;
+        vyy = yr * frcy;
+        vyz = zr * frcy;
+        vzz = zr * frcz;
+
+        virqxfer[0] -= vxx;
+        virqxfer[1] -= vyy;
+        virqxfer[2] -= vzz;
+        virqxfer[3] -= vxy;
+        virqxfer[4] -= vxz;
+        virqxfer[5] -= vyz;
+      }
+    }
+  }
+}
+
diff --git a/src/AMOEBA/amoeba_convolution.cpp b/src/AMOEBA/amoeba_convolution.cpp
new file mode 100644
index 0000000000..9d08dd6e79
--- /dev/null
+++ b/src/AMOEBA/amoeba_convolution.cpp
@@ -0,0 +1,843 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "amoeba_convolution.h"
+
+#include "comm.h"
+#include "domain.h"
+#include "fft3d_wrap.h"
+#include "gridcomm.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "remap_wrap.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+
+// DEBUG
+
+#define DEBUG_AMOEBA 0
+#if DEBUG_AMOEBA
+char *labels[7] =
+  {(char *) "MPOLE_GRID", (char *) "POLAR_GRID",
+   (char *) "POLAR_GRIDC", (char *) "DISP_GRID",
+   (char *) "INDUCE_GRID", (char *) "INDUCE_GRIDC"};
+
+enum{GRIDBRICK_OUT,GRIDBRICK_IN,FFT,CFFT1,CFFT2};
+#endif
+// END DEBUG
+
+enum{MPOLE_GRID,POLAR_GRID,POLAR_GRIDC,DISP_GRID,INDUCE_GRID,INDUCE_GRIDC};
+
+//#define SCALE 1
+#define SCALE 0
+
+#ifdef FFT_SINGLE
+#define ZEROF 0.0f
+#define ONEF  1.0f
+#else
+#define ZEROF 0.0
+#define ONEF  1.0
+#endif
+
+/* ----------------------------------------------------------------------
+   partition an FFT grid across processors
+   both for a brick and FFT x pencil decomposition
+   nx,nz,nz = global FFT grid size
+   order = size of stencil in each dimension that maps atoms to grid
+   adapted from PPPM::set_grid_local()
+------------------------------------------------------------------------- */
+
+AmoebaConvolution::AmoebaConvolution(LAMMPS *lmp, Pair *pair,
+                                     int nx_caller, int ny_caller, int nz_caller,
+                                     int order_caller, int which_caller) :
+  Pointers(lmp)
+{
+  amoeba = pair;
+  nx = nx_caller;
+  ny = ny_caller;
+  nz = nz_caller;
+  order = order_caller;
+  which = which_caller;
+
+  flag3d = 1;
+  if (which == POLAR_GRIDC || which == INDUCE_GRIDC) flag3d = 0;
+
+  nfft_global = (bigint) nx * ny * nz;
+
+  // global indices of grid range from 0 to N-1
+  // nlo_in,nhi_in = lower/upper limits of the 3d sub-brick of
+  //   global grid that I own without ghost cells
+  // both non-tiled and tiled proc layouts use 0-1 fractional subdomain info
+
+  if (comm->layout != Comm::LAYOUT_TILED) {
+    nxlo_in = static_cast<int> (comm->xsplit[comm->myloc[0]] * nx);
+    nxhi_in = static_cast<int> (comm->xsplit[comm->myloc[0]+1] * nx) - 1;
+    nylo_in = static_cast<int> (comm->ysplit[comm->myloc[1]] * ny);
+    nyhi_in = static_cast<int> (comm->ysplit[comm->myloc[1]+1] * ny) - 1;
+    nzlo_in = static_cast<int> (comm->zsplit[comm->myloc[2]] * nz);
+    nzhi_in = static_cast<int> (comm->zsplit[comm->myloc[2]+1] * nz) - 1;
+
+  } else {
+    nxlo_in = static_cast<int> (comm->mysplit[0][0] * nx);
+    nxhi_in = static_cast<int> (comm->mysplit[0][1] * nx) - 1;
+    nylo_in = static_cast<int> (comm->mysplit[1][0] * ny);
+    nyhi_in = static_cast<int> (comm->mysplit[1][1] * ny) - 1;
+    nzlo_in = static_cast<int> (comm->mysplit[2][0] * nz);
+    nzhi_in = static_cast<int> (comm->mysplit[2][1] * nz) - 1;
+  }
+
+  // nlower,nupper = stencil size for mapping particles to FFT grid
+
+  int nlower = -(order-1)/2;
+  int nupper = order/2;
+
+  // nlo_out,nhi_out = lower/upper limits of the 3d sub-brick of
+  //   global grid that my particles can contribute charge to
+  // effectively nlo_in,nhi_in + ghost cells
+  // nlo,nhi = global coords of grid pt to "lower left" of smallest/largest
+  //           position a particle in my box can be at
+  // dist[3] = particle position bound = subbox + skin/2.0
+  //   convert to triclinic if necessary
+  // nlo_out,nhi_out = nlo,nhi + stencil size for particle mapping
+
+  double *prd,*boxlo,*sublo,*subhi;
+  int triclinic = domain->triclinic;
+
+  if (triclinic == 0) {
+    prd = domain->prd;
+    boxlo = domain->boxlo;
+    sublo = domain->sublo;
+    subhi = domain->subhi;
+  } else {
+    prd = domain->prd_lamda;
+    boxlo = domain->boxlo_lamda;
+    sublo = domain->sublo_lamda;
+    subhi = domain->subhi_lamda;
+  }
+
+  double xprd = prd[0];
+  double yprd = prd[1];
+  double zprd = prd[2];
+
+  double dist[3] = {0.0,0.0,0.0};
+  double cuthalf = 0.5*neighbor->skin;
+  if (triclinic == 0) dist[0] = dist[1] = dist[2] = cuthalf;
+  else kspacebbox(cuthalf,&dist[0]);
+
+  int nlo,nhi;
+
+  nlo = static_cast<int> ((sublo[0]-dist[0]-boxlo[0]) * nx/xprd);
+  nhi = static_cast<int> ((subhi[0]+dist[0]-boxlo[0]) * nx/xprd);
+  nxlo_out = nlo + nlower;
+  nxhi_out = nhi + nupper;
+
+  nlo = static_cast<int> ((sublo[1]-dist[1]-boxlo[1]) * ny/yprd);
+  nhi = static_cast<int> ((subhi[1]+dist[1]-boxlo[1]) * ny/yprd);
+  nylo_out = nlo + nlower;
+  nyhi_out = nhi + nupper;
+
+  nlo = static_cast<int> ((sublo[2]-dist[2]-boxlo[2]) * nz/zprd);
+  nhi = static_cast<int> ((subhi[2]+dist[2]-boxlo[2]) * nz/zprd);
+  nzlo_out = nlo + nlower;
+  nzhi_out = nhi + nupper;
+
+  // x-pencil decomposition of FFT mesh
+  // global indices range from 0 to N-1
+  // each proc owns entire x-dimension, clumps of columns in y,z dimensions
+  // npey_fft,npez_fft = # of procs in y,z dims
+  // if nprocs is small enough, proc can own 1 or more entire xy planes,
+  //   else proc owns 2d sub-blocks of yz plane
+  // me_y,me_z = which proc (0-npe_fft-1) I am in y,z dimensions
+  // nlo_fft,nhi_fft = lower/upper limit of the section
+  //   of the global FFT mesh that I own in x-pencil decomposition
+
+  int me = comm->me;
+  int nprocs = comm->nprocs;
+
+  int npey_fft,npez_fft;
+  if (nz >= nprocs) {
+    npey_fft = 1;
+    npez_fft = nprocs;
+  } else procs2grid2d(nprocs,ny,nz,npey_fft,npez_fft);
+
+  int me_y = me % npey_fft;
+  int me_z = me / npey_fft;
+
+  nxlo_fft = 0;
+  nxhi_fft = nx - 1;
+  nylo_fft = me_y*ny/npey_fft;
+  nyhi_fft = (me_y+1)*ny/npey_fft - 1;
+  nzlo_fft = me_z*nz/npez_fft;
+  nzhi_fft = (me_z+1)*nz/npez_fft - 1;
+
+  // grid sizes
+  // nbrick_owned = owned grid points in brick decomp
+  // nbrick_ghosts = owned + ghost grid points in grid decomp
+  // nfft_owned = owned grid points in FFT decomp
+  // ngrid_either = max of nbrick_onwed and nfft_owned
+  // nfft = total FFT grid points
+
+  nbrick_owned = (nxhi_in-nxlo_in+1) * (nyhi_in-nylo_in+1) *
+    (nzhi_in-nzlo_in+1);
+  nbrick_ghosts = (nxhi_out-nxlo_out+1) * (nyhi_out-nylo_out+1) *
+    (nzhi_out-nzlo_out+1);
+  nfft_owned = (nxhi_fft-nxlo_fft+1) * (nyhi_fft-nylo_fft+1) *
+    (nzhi_fft-nzlo_fft+1);
+
+  ngrid_either = MAX(nbrick_owned,nfft_owned);
+
+  // instantiate FFT, GridComm, and Remap
+
+  int tmp;
+
+  fft1 = new FFT3d(lmp,world,nx,ny,nz,
+                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+       1,0,&tmp,0);
+  //       0,0,&tmp,0);
+
+  fft2 = new FFT3d(lmp,world,nx,ny,nz,
+                   nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                   nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                   //1,0,&tmp,0);
+                   0,0,&tmp,0);
+
+  gc = new GridComm(lmp,world,nx,ny,nz,
+                    nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                    nxlo_out,nxhi_out,nylo_out,nyhi_out,nzlo_out,nzhi_out);
+
+  int nqty = flag3d ? 1 : 2;
+  remap = new Remap(lmp,world,
+                    nxlo_in,nxhi_in,nylo_in,nyhi_in,nzlo_in,nzhi_in,
+                    nxlo_fft,nxhi_fft,nylo_fft,nyhi_fft,nzlo_fft,nzhi_fft,
+                    nqty,0,0,FFT_PRECISION,0);
+
+  // memory allocations
+
+  if (flag3d) {
+    memory->create3d_offset(grid_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                            nxlo_out,nxhi_out,"amoeba:grid_brick");
+    grid_brick_start = &grid_brick[nzlo_out][nylo_out][nxlo_out];
+    cgrid_brick = nullptr;
+  } else {
+    memory->create4d_offset_last(cgrid_brick,nzlo_out,nzhi_out,nylo_out,nyhi_out,
+                                 nxlo_out,nxhi_out,2,"amoeba:cgrid_brick");
+    grid_brick_start = &cgrid_brick[nzlo_out][nylo_out][nxlo_out][0];
+    grid_brick = nullptr;
+  }
+
+  memory->create(grid_fft,ngrid_either,"amoeba:grid_fft");
+  memory->create(cfft,2*ngrid_either,"amoeba:cfft");
+
+  int ngc_buf1,ngc_buf2;
+  gc->setup(ngc_buf1,ngc_buf2);
+  memory->create(gc_buf1,nqty*ngc_buf1,"amoeba:gc_buf1");
+  memory->create(gc_buf2,nqty*ngc_buf2,"amoeba:gc_buf2");
+
+  memory->create(remap_buf,nqty*nfft_owned,"amoeba:remap_buf");
+}
+
+/* ----------------------------------------------------------------------
+   free all memory
+------------------------------------------------------------------------- */
+
+AmoebaConvolution::~AmoebaConvolution()
+{
+  memory->destroy3d_offset(grid_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy4d_offset_last(cgrid_brick,nzlo_out,nylo_out,nxlo_out);
+  memory->destroy(grid_fft);
+  memory->destroy(cfft);
+  memory->destroy(gc_buf1);
+  memory->destroy(gc_buf2);
+  memory->destroy(remap_buf);
+
+  delete fft1;
+  delete fft2;
+  delete gc;
+  delete remap;
+}
+
+/* ----------------------------------------------------------------------
+   zero brick grid, including ghosts
+   can be 3d real or 4d complex array
+   return pointer to data in brick grid, caller casts to 3d or 4d
+------------------------------------------------------------------------- */
+
+void *AmoebaConvolution::zero()
+{
+  if (flag3d) return zero_3d();
+  return zero_4d();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *AmoebaConvolution::zero_3d()
+{
+  if (!grid_brick) return nullptr;
+  memset(&(grid_brick[nzlo_out][nylo_out][nxlo_out]),0,
+         nbrick_ghosts*sizeof(FFT_SCALAR));
+  return (void *) grid_brick;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *AmoebaConvolution::zero_4d()
+{
+  if (!cgrid_brick) return nullptr;
+  memset(&(cgrid_brick[nzlo_out][nylo_out][nxlo_out][0]),0,
+         2*nbrick_ghosts*sizeof(FFT_SCALAR));
+  return (void *) cgrid_brick;
+}
+
+/* ----------------------------------------------------------------------
+   perform pre-convolution grid operations
+   can be 3d real or 4d complex array
+   return pointer to complex cfft vector
+------------------------------------------------------------------------- */
+
+FFT_SCALAR *AmoebaConvolution::pre_convolution()
+{
+  if (flag3d) return pre_convolution_3d();
+  return pre_convolution_4d();
+}
+
+/* ----------------------------------------------------------------------
+   perform pre-convolution grid operations for 3d grid_brick array
+------------------------------------------------------------------------- */
+
+FFT_SCALAR *AmoebaConvolution::pre_convolution_3d()
+{
+  int ix,iy,iz,n;
+
+  // reverse comm for 3d brick grid + ghosts
+
+#if DEBUG_AMOEBA
+  debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE GridComm");
+#endif
+
+  gc->reverse_comm(GridComm::PAIR,amoeba,1,sizeof(FFT_SCALAR),which,
+                   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+
+#if DEBUG_AMOEBA
+  debug_scalar(GRIDBRICK_IN,"PRE Convo / POST GridComm");
+  debug_file(GRIDBRICK_IN,"pre.convo.post.gridcomm");
+#endif
+
+  // copy owned 3d brick grid values to FFT grid
+
+  n = 0;
+  for (iz = nzlo_in; iz <= nzhi_in; iz++)
+    for (iy = nylo_in; iy <= nyhi_in; iy++)
+      for (ix = nxlo_in; ix <= nxhi_in; ix++)
+        grid_fft[n++] = grid_brick[iz][iy][ix];
+
+  // remap FFT grid from brick to x pencil partitioning
+
+  remap->perform(grid_fft,grid_fft,remap_buf);
+
+#if DEBUG_AMOEBA
+  debug_scalar(FFT,"PRE Convo / POST Remap");
+  debug_file(FFT,"pre.convo.post.remap");
+#endif
+
+  // copy real values into complex grid
+
+  n = 0;
+  for (int i = 0; i < nfft_owned; i++) {
+    cfft[n++] = grid_fft[i];
+    cfft[n++] = ZEROF;
+  }
+
+  // perform forward FFT
+
+  fft1->compute(cfft,cfft,FFT3d::FORWARD);
+
+  if (SCALE) {
+    double scale = 1.0/nfft_global;
+    for (int i = 0; i < 2*nfft_owned; i++) cfft[i] *= scale;
+  }
+
+#if DEBUG_AMOEBA
+  debug_scalar(CFFT1,"PRE Convo / POST FFT");
+  debug_file(CFFT1,"pre.convo.post.fft");
+#endif
+  return cfft;
+}
+
+/* ----------------------------------------------------------------------
+   perform pre-convolution grid operations for 4d cgrid_brick array
+------------------------------------------------------------------------- */
+
+FFT_SCALAR *AmoebaConvolution::pre_convolution_4d()
+{
+  int ix,iy,iz,n;
+
+  // reverse comm for 4d brick grid + ghosts
+
+#if DEBUG_AMOEBA
+  debug_scalar(GRIDBRICK_OUT,"PRE Convo / PRE GridComm");
+#endif
+
+  gc->reverse_comm(GridComm::PAIR,amoeba,2,sizeof(FFT_SCALAR),which,
+                   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+
+#if DEBUG_AMOEBA
+  debug_scalar(GRIDBRICK_IN,"PRE Convo / POST GridComm");
+  debug_file(GRIDBRICK_IN,"pre.convo.post.gridcomm");
+#endif
+  // copy owned 4d brick grid values to FFT grid
+
+  n = 0;
+  for (iz = nzlo_in; iz <= nzhi_in; iz++)
+    for (iy = nylo_in; iy <= nyhi_in; iy++)
+      for (ix = nxlo_in; ix <= nxhi_in; ix++) {
+        cfft[n++] = cgrid_brick[iz][iy][ix][0];
+        cfft[n++] = cgrid_brick[iz][iy][ix][1];
+      }
+
+  // remap FFT grid from brick to x pencil partitioning
+  // NOTE: could just setup FFT to start from brick decomp and skip remap
+
+  remap->perform(cfft,cfft,remap_buf);
+
+#if DEBUG_AMOEBA
+  debug_scalar(FFT,"PRE Convo / POST Remap");
+  debug_file(FFT,"pre.convo.post.remap");
+#endif
+  // perform forward FFT
+
+  fft1->compute(cfft,cfft,FFT3d::FORWARD);
+
+  if (SCALE) {
+    double scale = 1.0/nfft_global;
+    for (int i = 0; i < 2*nfft_owned; i++) cfft[i] *= scale;
+  }
+
+#if DEBUG_AMOEBA
+  debug_scalar(CFFT1,"PRE Convo / POST FFT");
+  debug_file(CFFT1,"pre.convo.post.fft");
+#endif
+  return cfft;
+}
+
+/* ----------------------------------------------------------------------
+   perform post-convolution grid operations
+   can be 3d real or 4d complex array
+   return pointer to data in brick grid, caller casts to 3d or 4d
+------------------------------------------------------------------------- */
+
+void *AmoebaConvolution::post_convolution()
+{
+  if (flag3d) return post_convolution_3d();
+  return post_convolution_4d();
+}
+
+/* ----------------------------------------------------------------------
+   perform post-convolution grid operations for 3d grid_brick array
+------------------------------------------------------------------------- */
+
+void *AmoebaConvolution::post_convolution_3d()
+{
+  int ix,iy,iz,n;
+
+  // perform backward FFT
+#if DEBUG_AMOEBA
+  debug_scalar(CFFT1,"POST Convo / PRE FFT");
+  debug_file(CFFT1,"post.convo.pre.fft");
+#endif
+  fft2->compute(cfft,cfft,FFT3d::BACKWARD);
+
+#if DEBUG_AMOEBA
+  debug_scalar(CFFT2,"POST Convo / POST FFT");
+  debug_file(CFFT2,"post.convo.post.fft");
+#endif
+  // copy real portion of 1d complex values into 3d real grid
+
+  n = 0;
+  for (iz = nzlo_in; iz <= nzhi_in; iz++)
+    for (iy = nylo_in; iy <= nyhi_in; iy++)
+      for (ix = nxlo_in; ix <= nxhi_in; ix++) {
+        grid_brick[iz][iy][ix] = cfft[n];
+        n += 2;
+      }
+
+  // forward comm to populate ghost grid values
+
+#if DEBUG_AMOEBA
+  debug_scalar(GRIDBRICK_IN,"POST Convo / PRE gridcomm");
+  debug_file(GRIDBRICK_IN,"post.convo.pre.gridcomm");
+#endif
+  gc->forward_comm(GridComm::PAIR,amoeba,1,sizeof(FFT_SCALAR),which,
+                   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+
+  return (void *) grid_brick;
+}
+
+/* ----------------------------------------------------------------------
+   perform post-convolution grid operations for 4d cgrid_brick array
+------------------------------------------------------------------------- */
+
+void *AmoebaConvolution::post_convolution_4d()
+{
+  int ix,iy,iz,n;
+
+  // perform backward FFT
+
+#if DEBUG_AMOEBA
+  debug_scalar(CFFT1,"POST Convo / PRE FFT");
+  debug_file(CFFT1,"post.convo.pre.fft");
+#endif
+  fft2->compute(cfft,cfft,FFT3d::BACKWARD);
+
+#if DEBUG_AMOEBA
+  debug_scalar(CFFT2,"POST Convo / POST FFT");
+  debug_file(CFFT2,"post.convo.post.fft");
+#endif
+  // copy 1d complex values into 4d complex grid
+
+  n = 0;
+  for (iz = nzlo_in; iz <= nzhi_in; iz++)
+    for (iy = nylo_in; iy <= nyhi_in; iy++)
+      for (ix = nxlo_in; ix <= nxhi_in; ix++) {
+        cgrid_brick[iz][iy][ix][0] = cfft[n++];
+        cgrid_brick[iz][iy][ix][1] = cfft[n++];
+      }
+
+  // forward comm to populate ghost grid values
+
+#if DEBUG_AMOEBA
+  debug_scalar(GRIDBRICK_IN,"POST Convo / PRE gridcomm");
+  debug_file(GRIDBRICK_IN,"post.convo.pre.gridcomm");
+#endif
+  gc->forward_comm(GridComm::PAIR,amoeba,2,sizeof(FFT_SCALAR),which,
+                   gc_buf1,gc_buf2,MPI_FFT_SCALAR);
+
+  return (void *) cgrid_brick;
+}
+
+/* ----------------------------------------------------------------------
+   convert a sphere in box coords to an ellipsoid in lamda (0-1)
+   coords and return the tight (axis-aligned) bounding box, does not
+   preserve vector magnitude
+   see http://www.loria.fr/~shornus/ellipsoid-bbox.html and
+   http://yiningkarlli.blogspot.com/2013/02/
+     bounding-boxes-for-ellipsoidsfigure.html
+------------------------------------------------------------------------- */
+
+void AmoebaConvolution::kspacebbox(double r, double *b)
+{
+  double *h = domain->h;
+  double lx,ly,lz,xy,xz,yz;
+
+  lx = h[0]; ly = h[1]; lz = h[2];
+  yz = h[3]; xz = h[4]; xy = h[5];
+
+  b[0] = r*sqrt(ly*ly*lz*lz + ly*ly*xz*xz - 2.0*ly*xy*xz*yz + lz*lz*xy*xy +
+         xy*xy*yz*yz)/(lx*ly*lz);
+  b[1] = r*sqrt(lz*lz + yz*yz)/(ly*lz);
+  b[2] = r/lz;
+}
+
+/* ----------------------------------------------------------------------
+   map nprocs to NX by NY grid as PX by PY procs - return optimal px,py
+   copy of PPPM::procs2grid2d()
+------------------------------------------------------------------------- */
+
+void AmoebaConvolution::procs2grid2d(int nprocs, int nx, int ny, int &px, int &py)
+{
+  // loop thru all possible factorizations of nprocs
+  // surf = surface area of largest proc sub-domain
+  // innermost if test minimizes surface area and surface/volume ratio
+
+  int bestsurf = 2 * (nx + ny);
+  int bestboxx = 0;
+  int bestboxy = 0;
+
+  int boxx,boxy,surf,ipx,ipy;
+
+  ipx = 1;
+  while (ipx <= nprocs) {
+    if (nprocs % ipx == 0) {
+      ipy = nprocs/ipx;
+      boxx = nx/ipx;
+      if (nx % ipx) boxx++;
+      boxy = ny/ipy;
+      if (ny % ipy) boxy++;
+      surf = boxx + boxy;
+      if (surf < bestsurf ||
+          (surf == bestsurf && boxx*boxy > bestboxx*bestboxy)) {
+        bestsurf = surf;
+        bestboxx = boxx;
+        bestboxy = boxy;
+        px = ipx;
+        py = ipy;
+      }
+    }
+    ipx++;
+  }
+}
+
+#if DEBUG_AMOEBA
+/* ----------------------------------------------------------------------
+   output a scalar value to screen
+   array = which array is being summed over
+---------------------------------------------------------------------- */
+
+void AmoebaConvolution::debug_scalar(int array, const char *label)
+{
+  double sum = 0.0;
+
+  if (array == GRIDBRICK_OUT) {
+    if (flag3d) {
+      for (int iz = nzlo_out; iz <= nzhi_out; iz++)
+        for (int iy = nylo_out; iy <= nyhi_out; iy++)
+          for (int ix = nxlo_out; ix <= nxhi_out; ix++)
+            sum += grid_brick[iz][iy][ix];
+    } else {
+      for (int iz = nzlo_out; iz <= nzhi_out; iz++)
+        for (int iy = nylo_out; iy <= nyhi_out; iy++)
+          for (int ix = nxlo_out; ix <= nxhi_out; ix++) {
+            sum += cgrid_brick[iz][iy][ix][0];
+            sum += cgrid_brick[iz][iy][ix][1];
+          }
+    }
+  }
+
+  if (array == GRIDBRICK_IN) {
+    if (flag3d) {
+      for (int iz = nzlo_in; iz <= nzhi_in; iz++)
+        for (int iy = nylo_in; iy <= nyhi_in; iy++)
+          for (int ix = nxlo_in; ix <= nxhi_in; ix++)
+            sum += grid_brick[iz][iy][ix];
+    } else {
+      for (int iz = nzlo_in; iz <= nzhi_in; iz++)
+        for (int iy = nylo_in; iy <= nyhi_in; iy++)
+          for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
+            sum += cgrid_brick[iz][iy][ix][0];
+            sum += cgrid_brick[iz][iy][ix][1];
+          }
+    }
+  }
+
+  if (array == FFT) {
+    if (flag3d) {
+      for (int i = 0; i < nfft_owned; i++)
+        sum += grid_fft[i];
+    } else {
+      for (int i = 0; i < 2*nfft_owned; i++)
+        sum += cfft[i];
+    }
+  }
+
+  if (array == CFFT1) {
+    for (int i = 0; i < 2*nfft_owned; i++)
+      sum += cfft[i];
+  }
+
+  if (array == CFFT2) {
+    for (int i = 0; i < 2*nbrick_owned; i++)
+      sum += cfft[i];
+  }
+
+  /*
+  double sumall;
+  MPI_Allreduce(&sum,&sumall,1,MPI_DOUBLE,MPI_SUM,world);
+  if (comm->me == 0) printf("%s: %s: %12.8g\n",labels[which],label,sumall);
+  */
+}
+
+/* ----------------------------------------------------------------------
+   dump grid values to a file
+   array = which array is being output
+---------------------------------------------------------------------- */
+
+void AmoebaConvolution::debug_file(int array, const char *label)
+{
+  FILE *fp;
+
+  int me = comm->me;
+  int nprocs = comm->nprocs;
+
+  // open file
+
+  char fname[128];
+  sprintf(fname,"tmp.%s.%s",labels[which],label);
+  if (me == 0) fp = fopen(fname,"w");
+
+  // file header
+  // ncol = # of columns, including grid cell ID
+
+  bigint ntot = nx * ny * nz;
+
+  int ncol;
+  char *columns;
+
+  if (array == CFFT1 || array == CFFT2 || !flag3d) {
+    ncol = 3;
+    columns = (char *) "id real imag";
+  } else {
+    ncol = 2;
+    columns = (char *) "id value";
+  }
+
+  char boundstr[9];          // encoding of boundary flags
+  domain->boundary_string(boundstr);
+
+  if (me == 0) {
+    fprintf(fp,"ITEM: TIMESTEP\n");
+    fprintf(fp,BIGINT_FORMAT "\n",update->ntimestep);
+    fprintf(fp,"ITEM: NUMBER OF ATOMS\n");
+    fprintf(fp,BIGINT_FORMAT "\n",ntot);
+    fprintf(fp,"ITEM: BOX BOUNDS %s\n",boundstr);
+    fprintf(fp,"%-1.16e %-1.16e\n",domain->boxlo[0],domain->boxhi[0]);
+    fprintf(fp,"%-1.16e %-1.16e\n",domain->boxlo[1],domain->boxhi[1]);
+    fprintf(fp,"%-1.16e %-1.16e\n",domain->boxlo[2],domain->boxhi[2]);
+    fprintf(fp,"ITEM: ATOMS %s\n",columns);
+  }
+
+  // pack my values
+  // ngrid = # of grid cells I own
+
+  int ngrid;
+  if (array == GRIDBRICK_IN) ngrid = nbrick_owned;
+  else if (array == FFT) ngrid = nfft_owned;
+  else if (array == CFFT1) ngrid = nfft_owned;
+  else if (array == CFFT2) ngrid = nbrick_owned;
+
+  int ngridmax;
+  MPI_Allreduce(&ngrid,&ngridmax,1,MPI_INT,MPI_MAX,world);
+
+  double *buf,*buf2;
+  memory->create(buf,ncol*ngridmax,"amoeba:buf");
+  memory->create(buf2,ncol*ngridmax,"amoeba:buf2");
+
+  ngrid = 0;
+
+  if (array == GRIDBRICK_IN) {
+    if (flag3d) {
+      for (int iz = nzlo_in; iz <= nzhi_in; iz++)
+        for (int iy = nylo_in; iy <= nyhi_in; iy++)
+          for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
+            int id = iz*ny*nx + iy*nx + ix + 1;
+            buf[ncol*ngrid] = id;
+            buf[ncol*ngrid+1] = grid_brick[iz][iy][ix];
+            ngrid++;
+          }
+    } else {
+      for (int iz = nzlo_in; iz <= nzhi_in; iz++)
+        for (int iy = nylo_in; iy <= nyhi_in; iy++)
+          for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
+            int id = iz*ny*nx + iy*nx + ix + 1;
+            buf[ncol*ngrid] = id;
+            buf[ncol*ngrid+1] = cgrid_brick[iz][iy][ix][0];
+            buf[ncol*ngrid+2] = cgrid_brick[iz][iy][ix][1];
+            ngrid++;
+          }
+    }
+  }
+
+  if (array == FFT) {
+    if (flag3d) {
+      int m = 0;
+      for (int iz = nzlo_fft; iz <= nzhi_fft; iz++)
+        for (int iy = nylo_fft; iy <= nyhi_fft; iy++)
+          for (int ix = nxlo_fft; ix <= nxhi_fft; ix++) {
+            int id = iz*ny*nx + iy*nx + ix + 1;
+            buf[ncol*ngrid] = id;
+            buf[ncol*ngrid+1] = grid_fft[m++];
+            ngrid++;
+          }
+    } else {
+      int m = 0;
+      for (int iz = nzlo_fft; iz <= nzhi_fft; iz++)
+        for (int iy = nylo_fft; iy <= nyhi_fft; iy++)
+          for (int ix = nxlo_fft; ix <= nxhi_fft; ix++) {
+            int id = iz*ny*nx + iy*nx + ix + 1;
+            buf[ncol*ngrid] = id;
+            buf[ncol*ngrid+1] = cfft[m++];
+            buf[ncol*ngrid+2] = cfft[m++];
+            ngrid++;
+          }
+    }
+  }
+
+  if (array == CFFT1) {
+    int m = 0;
+    for (int iz = nzlo_fft; iz <= nzhi_fft; iz++)
+      for (int iy = nylo_fft; iy <= nyhi_fft; iy++)
+        for (int ix = nxlo_fft; ix <= nxhi_fft; ix++) {
+          int id = iz*ny*nx + iy*nx + ix + 1;
+          buf[ncol*ngrid] = id;
+          buf[ncol*ngrid+1] = cfft[m++];
+          buf[ncol*ngrid+2] = cfft[m++];
+          ngrid++;
+        }
+  }
+
+  if (array == CFFT2) {
+    int m = 0;
+    for (int iz = nzlo_in; iz <= nzhi_in; iz++)
+      for (int iy = nylo_in; iy <= nyhi_in; iy++)
+        for (int ix = nxlo_in; ix <= nxhi_in; ix++) {
+          int id = iz*ny*nx + iy*nx + ix + 1;
+          buf[ncol*ngrid] = id;
+          buf[ncol*ngrid+1] = cfft[m++];
+          buf[ncol*ngrid+2] = cfft[m++];
+          ngrid++;
+        }
+  }
+
+  // proc 0 outputs values
+  // pings other procs, send/recv of their values
+
+  int tmp,nlines;
+  MPI_Request request;
+  MPI_Status status;
+
+  if (me == 0) {
+    for (int iproc = 0; iproc < nprocs; iproc++) {
+      if (iproc) {
+        MPI_Irecv(buf,ngridmax*ncol,MPI_DOUBLE,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);
+        nlines /= ncol;
+      } else nlines = ngrid;
+
+      int n = 0;
+      for (int m = 0; m < nlines; m++) {
+        if (ncol == 2)
+          fprintf(fp,"%d %12.8g\n",(int) buf[n],buf[n+1]);
+        else if (ncol == 3)
+          fprintf(fp,"%d %12.8g %12.8g\n",(int ) buf[n],buf[n+1],buf[n+2]);
+        n += ncol;
+      }
+    }
+
+  } else {
+    MPI_Recv(&tmp,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
+    MPI_Rsend(buf,ngrid*ncol,MPI_DOUBLE,0,0,world);
+  }
+
+  // close file
+
+  if (me == 0) fclose(fp);
+
+  // clean up
+
+  memory->destroy(buf);
+  memory->destroy(buf2);
+}
+#endif
diff --git a/src/AMOEBA/amoeba_convolution.h b/src/AMOEBA/amoeba_convolution.h
new file mode 100644
index 0000000000..d7c4f9fbd7
--- /dev/null
+++ b/src/AMOEBA/amoeba_convolution.h
@@ -0,0 +1,85 @@
+/* -*- 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.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_AMOEBA_CONVOLUTION_H
+#define LMP_AMOEBA_CONVOLUTION_H
+
+#include "pointers.h"
+
+#ifdef FFT_SINGLE
+typedef float FFT_SCALAR;
+#define LMP_FFT_PREC "single"
+#define MPI_FFT_SCALAR MPI_FLOAT
+#else
+
+typedef double FFT_SCALAR;
+#define LMP_FFT_PREC "double"
+#define MPI_FFT_SCALAR MPI_DOUBLE
+#endif
+
+namespace LAMMPS_NS {
+
+class AmoebaConvolution : protected Pointers {
+ public:
+  int nx, ny, nz;
+  int order;
+  int nfft_owned;    // owned grid points in FFT decomp
+  int nxlo_in, nxhi_in, nylo_in, nyhi_in, nzlo_in, nzhi_in;
+  int nxlo_out, nxhi_out, nylo_out, nyhi_out, nzlo_out, nzhi_out;
+  int nxlo_fft, nxhi_fft, nylo_fft, nyhi_fft, nzlo_fft, nzhi_fft;
+  bigint nfft_global;          // nx * ny * nz
+  double *grid_brick_start;    // lower left corner of (c)grid_brick data
+
+  AmoebaConvolution(class LAMMPS *, class Pair *, int, int, int, int, int);
+  ~AmoebaConvolution();
+  void *zero();
+  FFT_SCALAR *pre_convolution();
+  void *post_convolution();
+
+ private:
+  int which;            // caller name for convolution being performed
+  int flag3d;           // 1 if using 3d grid_brick, 0 for 4d cgrid_brick
+  int nbrick_owned;     // owned grid points in brick decomp
+  int nbrick_ghosts;    // owned + ghost brick grid points
+  int ngrid_either;     // max of nbrick_owned or nfft_owned
+
+  class Pair *amoeba;
+  class FFT3d *fft1, *fft2;
+  class GridComm *gc;
+  class Remap *remap;
+
+  double ***grid_brick;      // 3d real brick grid with ghosts
+  double ****cgrid_brick;    // 4d complex brick grid with ghosts
+
+  FFT_SCALAR *grid_fft;    // 3d FFT grid as 1d vector
+  FFT_SCALAR *cfft;        // 3d complex FFT grid as 1d vector
+
+  double *gc_buf1, *gc_buf2;    // buffers for GridComm
+  double *remap_buf;            // buffer for Remap
+
+  void *zero_3d();
+  void *zero_4d();
+  FFT_SCALAR *pre_convolution_3d();
+  FFT_SCALAR *pre_convolution_4d();
+  void *post_convolution_3d();
+  void *post_convolution_4d();
+  void kspacebbox(double, double *);
+  void procs2grid2d(int, int, int, int &, int &);
+
+  // DEBUG
+
+  void debug_scalar(int, const char *);
+  void debug_file(int, const char *);
+};
+}    // namespace LAMMPS_NS
+#endif
diff --git a/src/AMOEBA/amoeba_dispersion.cpp b/src/AMOEBA/amoeba_dispersion.cpp
new file mode 100644
index 0000000000..4005c3b1bd
--- /dev/null
+++ b/src/AMOEBA/amoeba_dispersion.cpp
@@ -0,0 +1,422 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+
+#include "amoeba_convolution.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "fft3d_wrap.h"
+#include "math_const.h"
+#include "math_special.h"
+#include "memory.h"
+#include "neigh_list.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+using MathSpecial::cube;
+using MathSpecial::powint;
+
+enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+
+/* ----------------------------------------------------------------------
+   dispersion = Ewald dispersion
+   adapted from Tinker edisp1d() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::dispersion()
+{
+  // set cutoffs, taper coeffs, and PME params
+
+  if (use_dewald) choose(DISP_LONG);
+  else choose(DISP);
+
+  // owned atoms
+
+  int nlocal = atom->nlocal;
+
+  // compute the real space portion of the Ewald summation
+
+  if (disp_rspace_flag) dispersion_real();
+
+  // compute the reciprocal space part of the Ewald summation
+
+  if (disp_kspace_flag) dispersion_kspace();
+
+  // compute the self-energy portion of the Ewald summation
+
+  int itype,iclass;
+  double term;
+
+  for (int i = 0; i < nlocal; i++) {
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    term = powint(aewald,6) / 12.0;
+    edisp += term*csix[iclass]*csix[iclass];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   dispersion_real = real-space portion of Ewald dispersion
+   adapted from Tinker edreal1d() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::dispersion_real()
+{
+  int i,j,ii,jj,itype,jtype,iclass,jclass;
+  double xi,yi,zi;
+  double xr,yr,zr;
+  double e,de;
+  double ci,ck;
+  double r,r2,r6,r7;
+  double ai,ai2;
+  double ak,ak2;
+  double di,di2,di3,di4,di5;
+  double dk,dk2,dk3;
+  double ti,ti2;
+  double tk,tk2;
+  double expi,expk;
+  double damp3,damp5;
+  double damp,ddamp;
+  double ralpha2,scale;
+  double expterm,term;
+  double expa,rterm;
+  double dedx,dedy,dedz;
+  double vxx,vyx,vzx;
+  double vyy,vzy,vzz;
+  double factor_disp;
+
+  int inum,jnum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  // owned atoms
+
+  double **x = atom->x;
+  double **f = atom->f;
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // compute the real space portion of the Ewald summation
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    ci = csix[iclass];
+    ai = adisp[iclass];
+    xi = x[i][0];
+    yi = x[i][1];
+    zi = x[i][2];
+
+    // decide whether to compute the current interaction
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_disp = special_disp[sbmask15(j)];
+      j &= NEIGHMASK15;
+
+      xr = xi - x[j][0];
+      yr = yi - x[j][1];
+      zr = zi - x[j][2];
+      r2 = xr*xr + yr*yr + zr*zr;
+      if (r2 > off2) continue;
+
+      // compute the energy contribution for this interaction
+
+      jtype = amtype[j];
+      jclass = amtype2class[jtype];
+      ck = csix[jclass];
+      ak = adisp[jclass];
+
+      r6 = r2*r2*r2;
+      ralpha2 = r2 * aewald*aewald;
+      term = 1.0 + ralpha2 + 0.5*ralpha2*ralpha2;
+      expterm = exp(-ralpha2);
+      expa = expterm * term;
+
+      // find the damping factor for the dispersion interaction
+
+      r = sqrt(r2);
+      r7 = r6 * r;
+      di = ai * r;
+      di2 = di * di;
+      di3 = di * di2;
+      dk = ak * r;
+      expi = exp(-di);
+      expk = exp(-dk);
+
+      if (ai != ak) {
+        ai2 = ai * ai;
+        ak2 = ak * ak;
+        dk2 = dk * dk;
+        dk3 = dk * dk2;
+        ti = ak2 / (ak2-ai2);
+        ti2 = ti * ti;
+        tk = ai2 / (ai2-ak2);
+        tk2 = tk * tk;
+        damp3 = 1.0 - ti2*(1.0+di+0.5*di2)*expi - tk2*(1.0+dk+0.5*dk2)*expk -
+          2.0*ti2*tk*(1.0+di)*expi - 2.0*tk2*ti*(1.0+dk)*expk;
+        damp5 = 1.0 - ti2*(1.0+di+0.5*di2+di3/6.0)*expi -
+          tk2*(1.0+dk+0.5*dk2 + dk3/6.0)*expk -
+          2.0*ti2*tk*(1.0+di+di2/3.0)*expi - 2.0*tk2*ti*(1.0+dk+dk2/3.0)*expk;
+        ddamp = 0.25 * di2 * ti2 * ai * expi * (r*ai+4.0*tk-1.0) +
+          0.25 * dk2 * tk2 * ak * expk * (r*ak+4.0*ti-1.0);
+
+      } else {
+        di4 = di2 * di2;
+        di5 = di2 * di3;
+        damp3 = 1.0 - (1.0+di+0.5*di2 + 7.0*di3/48.0+di4/48.0)*expi;
+        damp5 = 1.0 - (1.0+di+0.5*di2 + di3/6.0+di4/24.0+di5/144.0)*expi;
+        ddamp = ai * expi * (di5-3.0*di3-3.0*di2) / 96.0;
+      }
+
+      damp = 1.5*damp5 - 0.5*damp3;
+
+      // apply damping and scaling factors for this interaction
+
+      scale = factor_disp * damp*damp;
+      scale = scale - 1.0;
+      e = -ci * ck * (expa+scale) / r6;
+      rterm = -cube(ralpha2) * expterm / r;
+      de = -6.0*e/r2 - ci*ck*rterm/r7 - 2.0*ci*ck*factor_disp*damp*ddamp/r7;
+
+      edisp += e;
+
+      // increment the damped dispersion derivative components
+
+      dedx = de * xr;
+      dedy = de * yr;
+      dedz = de * zr;
+      f[i][0] -= dedx;
+      f[i][1] -= dedy;
+      f[i][2] -= dedz;
+      f[j][0] += dedx;
+      f[j][1] += dedy;
+      f[j][2] += dedz;
+
+      // increment the internal virial tensor components
+
+      if (vflag_global) {
+        vxx = xr * dedx;
+        vyx = yr * dedx;
+        vzx = zr * dedx;
+        vyy = yr * dedy;
+        vzy = zr * dedy;
+        vzz = zr * dedz;
+
+        virdisp[0] -= vxx;
+        virdisp[1] -= vyy;
+        virdisp[2] -= vzz;
+        virdisp[3] -= vyx;
+        virdisp[4] -= vzx;
+        virdisp[5] -= vzy;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   dispersion_kspace = KSpace portion of Ewald dispersion
+   adapted from Tinker edrecip1d() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::dispersion_kspace()
+{
+  int i,j,k,m,n,ib,jb,kb,itype,iclass;
+  int nhalf1,nhalf2,nhalf3;
+  int nxlo,nxhi,nylo,nyhi,nzlo,nzhi;
+  double e,fi,denom,scale;
+  double r1,r2,r3;
+  double h1,h2,h3;
+  double term,vterm;
+  double expterm;
+  double erfcterm;
+  double hsq,struc2;
+  double h,hhh,b,bfac;
+  double term1,denom0;
+  double fac1,fac2,fac3;
+  double de1,de2,de3;
+  double dt1,dt2,dt3;
+  double t1,t2,t3;
+
+  // return if the Ewald coefficient is zero
+
+  if (aewald < 1.0e-6) return;
+
+  // owned atoms
+
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+
+  double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
+
+  // FFT moduli pre-computations
+  // set igrid for each atom and its B-spline coeffs
+
+  nfft1 = d_kspace->nx;
+  nfft2 = d_kspace->ny;
+  nfft3 = d_kspace->nz;
+  bsorder = d_kspace->order;
+
+  moduli();
+  bspline_fill();
+
+  // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+  // zeroed by zero()
+
+  double ***gridpre = (double ***) d_kspace->zero();
+
+  // map atoms to grid
+
+  grid_disp(gridpre);
+
+  // pre-convolution operations including forward FFT
+  // gridfft = my portion of complex 3d grid in FFT decomposition
+
+  double *gridfft = d_kspace->pre_convolution();
+
+  // ---------------------
+  // convolution operation
+  // ---------------------
+
+  nhalf1 = (nfft1+1) / 2;
+  nhalf2 = (nfft2+1) / 2;
+  nhalf3 = (nfft3+1) / 2;
+
+  nxlo = d_kspace->nxlo_fft;
+  nxhi = d_kspace->nxhi_fft;
+  nylo = d_kspace->nylo_fft;
+  nyhi = d_kspace->nyhi_fft;
+  nzlo = d_kspace->nzlo_fft;
+  nzhi = d_kspace->nzhi_fft;
+
+  bfac = MY_PI / aewald;
+  fac1 = 2.0*pow(MY_PI,3.5);
+  fac2 = cube(aewald);
+  fac3 = -2.0*aewald*MY_PI*MY_PI;
+  denom0 = (6.0*volbox)/pow(MY_PI,1.5);
+
+  n = 0;
+  for (k = nzlo; k <= nzhi; k++) {
+    for (j = nylo; j <= nyhi; j++) {
+      for (i = nxlo; i <= nxhi; i++) {
+        r1 = (i >= nhalf1) ? i-nfft1 : i;
+        r2 = (j >= nhalf2) ? j-nfft2 : j;
+        r3 = (k >= nhalf3) ? k-nfft3 : k;
+        h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+        h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+        h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+        hsq = h1*h1 + h2*h2 + h3*h3;
+        h = sqrt(hsq);
+        b = h*bfac;
+        hhh = h*hsq;
+        term = -b*b;
+        expterm = 0.0;
+        erfcterm = erfc(b);
+        denom = denom0*bsmod1[i]*bsmod2[j]*bsmod3[k];
+        if (term > -50.0 && hsq != 0.0) {
+          expterm = exp(term);
+          erfcterm = erfc(b);
+          term1 = fac1*erfcterm*hhh + expterm*(fac2 + fac3*hsq);
+          struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1];
+          e = -(term1 / denom) * struc2;
+          edisp += e;
+          if (vflag_global) {
+            vterm = 3.0 * (fac1*erfcterm*h + fac3*expterm) * struc2/denom;
+            virdisp[0] -= h1*h1*vterm - e;
+            virdisp[1] -= h2*h2*vterm - e;
+            virdisp[2] -= h3*h3*vterm - e;
+            virdisp[3] -= h1*h2*vterm;
+            virdisp[4] -= h1*h3*vterm;
+            virdisp[5] -= h2*h3*vterm;
+          }
+        } else term1 = 0.0;
+        scale = -term1 / denom;
+        gridfft[n] *= scale;
+        gridfft[n+1] *= scale;
+        n += 2;
+      }
+    }
+  }
+
+  // post-convolution operations including backward FFT
+  // gridppost = my portion of 3d grid in brick decomp w/ ghost values
+
+  double ***gridpost = (double ***) d_kspace->post_convolution();
+
+  // get first derivatives of the reciprocal space energy
+
+  int nlpts = (bsorder-1) / 2;
+
+  for (m = 0; m < nlocal; m++) {
+    itype = amtype[m];
+    iclass = amtype2class[itype];
+    de1 = de2 = de3 = 0.0;
+
+    k = igrid[m][2] - nlpts;
+    for (kb = 0; kb < bsorder; kb++) {
+      t3 = thetai3[m][kb][0];
+      dt3 = nfft3 * thetai3[m][kb][1];
+
+      j = igrid[m][1] - nlpts;
+      for (jb = 0; jb < bsorder; jb++) {
+        t2 = thetai2[m][jb][0];
+        dt2 = nfft2 * thetai2[m][jb][1];
+
+        i = igrid[m][0] - nlpts;
+        for (ib = 0; ib < bsorder; ib++) {
+          t1 = thetai1[m][ib][0];
+          dt1 = nfft1 * thetai1[m][ib][1];
+          term = gridpost[k][j][i];
+          de1 += 2.0*term*dt1*t2*t3;
+          de2 += 2.0*term*dt2*t1*t3;
+          de3 += 2.0*term*dt3*t1*t2;
+          i++;
+        }
+        j++;
+      }
+      k++;
+    }
+
+    fi = csix[iclass];
+    f[m][0] -= fi * (recip[0][0]*de1 + recip[0][1]*de2 + recip[0][2]*de3);
+    f[m][1] -= fi * (recip[1][0]*de1 + recip[1][1]*de2 + recip[1][2]*de3);
+    f[m][2] -= fi * (recip[2][0]*de1 + recip[2][1]*de2 + recip[2][2]*de3);
+  }
+
+  // account for the energy and virial correction terms
+
+  term = csixpr * aewald*aewald*aewald / denom0;
+
+  if (comm->me == 0) {
+    edisp -= term;
+    if (vflag_global) {
+      virdisp[0] -= term;
+      virdisp[1] -= term;
+      virdisp[2] -= term;
+    }
+  }
+}
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
new file mode 100644
index 0000000000..ebedbc13d5
--- /dev/null
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -0,0 +1,1402 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel ator
+   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 "pair_amoeba.h"
+
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "utils.h"
+#include "tokenizer.h"
+
+#include <cmath>
+#include <cstring>
+#include <cctype>
+
+using namespace LAMMPS_NS;
+
+enum{UNKNOWN,FFIELD,LITERATURE,ATOMTYPE,VDWL,VDWLPAIR,BSTRETCH,SBEND,ABEND,
+     PAULI,DISPERSION,UB,OUTPLANE,TORSION,PITORSION,ATOMMULT,
+     QPENETRATION,DIPPOLAR,QTRANSFER,END_OF_FILE};
+enum{ALLINGER,BUFFERED_14_7};
+enum{ARITHMETIC,GEOMETRIC,CUBIC_MEAN,R_MIN,SIGMA,DIAMETER,HARMONIC,HHG,W_H};
+enum{MUTUAL,OPT,TCG,DIRECT};
+enum{NOFRAME,ZONLY,ZTHENX,BISECTOR,ZBISECT,THREEFOLD};
+enum{GEAR,ASPC,LSQR};
+
+#define MAXLINE 65536              // crazy big for TORSION-TORSION section
+#define MAX_TYPE_PER_GROUP 6       // max types per AMOEBA group
+#define MAX_FRAME_PER_TYPE 32      // max multipole frames for any AMOEBA type
+
+#define DELTA_TYPE_CLASS 32
+#define DELTA_VDWL_PAIR 16
+
+#define BOHR 0.52917721067         // Bohr in Angstroms
+
+// methods to read, parse, and store info from force field file
+
+/* ----------------------------------------------------------------------
+   set default values for items read from PRM and key files
+------------------------------------------------------------------------- */
+
+void PairAmoeba::set_defaults()
+{
+  optorder = 0;
+  maxualt = 7;
+  tcgnab = 0;
+
+  for (int i = 0; i <= 4; i++) {
+    special_hal[i] = 1.0;
+    special_repel[i] = 1.0;
+    special_disp[i] = 1.0;
+    special_mpole[i] = 1.0;
+    special_polar_pscale[i] = 1.0;
+    special_polar_piscale[i] = 1.0;
+    special_polar_wscale[i] = 1.0;
+  }
+
+  polar_dscale = 0.0;
+  polar_uscale = 0.0;
+}
+
+/* ----------------------------------------------------------------------
+   read PRM force field file
+------------------------------------------------------------------------- */
+
+void PairAmoeba::read_prmfile(char *filename)
+{
+  // open potential file
+
+  int me = comm->me;
+  FILE *fptr;
+  char line[MAXLINE];
+
+  if (me == 0) {
+    fptr = utils::open_potential(filename, lmp, nullptr);
+    if (fptr == nullptr)
+      error->one(FLERR, "Cannot open {} PRM file {}: {}", utils::uppercase(mystyle), filename,
+                 utils::getsyserror());
+  }
+
+  // read sections, one at a time
+  // Force Field Definition section must come first
+  // skip Literature References section
+  // Atom Type Definitions must come before any other section
+  // other sections can follow in any order
+
+  bool forcefield_flag = false;
+  bool atomtype_flag = false;
+  int section;
+  int nline = 0;
+
+  while (true) {
+    if (me == 0) {
+      clearerr(fptr);
+      section = END_OF_FILE;
+      while (fgets(line, MAXLINE, fptr)) {
+        ++nline;
+        if (utils::strmatch(line, "^\\s*##\\s+\\S+.*##\\s*$")) {
+          auto trimmed = utils::trim(line);
+          if (utils::strmatch(trimmed, "^##\\s*Force Field"))
+            section = FFIELD;
+          else if (utils::strmatch(trimmed, "^##\\s*Literature"))
+            section = LITERATURE;
+          else if (utils::strmatch(trimmed, "^##\\s*Atom Type"))
+            section = ATOMTYPE;
+          else if (utils::strmatch(trimmed, "^##\\s*Van der Waals Param"))
+            section = VDWL;
+          else if (utils::strmatch(trimmed, "^##\\s*Van der Waals Pair"))
+            section = VDWLPAIR;
+          else if (utils::strmatch(trimmed, "^##\\s*Bond Stretching"))
+            section = BSTRETCH;
+          else if (utils::strmatch(trimmed, "^##\\s*Stretch-Bend"))
+            section = SBEND;
+          else if (utils::strmatch(trimmed, "^##\\s*Angle Bending"))
+            section = ABEND;
+          else if (utils::strmatch(trimmed, "^##\\s*Pauli Repulsion"))
+            section = PAULI;
+          else if (utils::strmatch(trimmed, "^##\\s*Dispersion Param"))
+            section = DISPERSION;
+          else if (utils::strmatch(trimmed, "^##\\s*Urey-Bradley"))
+            section = UB;
+          else if (utils::strmatch(trimmed, "^##\\s*Out-of-Plane"))
+            section = OUTPLANE;
+          else if (utils::strmatch(trimmed, "^##\\s*Torsional"))
+            section = TORSION;
+          else if (utils::strmatch(trimmed, "^##\\s*Pi-Torsion"))
+            section = PITORSION;
+          else if (utils::strmatch(trimmed, "^##\\s*Atomic Multipole"))
+            section = ATOMMULT;
+          else if (utils::strmatch(trimmed, "^##\\s*Charge Penetration"))
+            section = QPENETRATION;
+          else if (utils::strmatch(trimmed, "^##\\s*Dipole Polarizability"))
+            section = DIPPOLAR;
+          else if (utils::strmatch(trimmed, "^##\\s*Charge Transfer"))
+            section = QTRANSFER;
+          else {
+            section = UNKNOWN;
+            utils::logmesg(lmp, "Skipping section: {}\n", trimmed.substr(2, trimmed.size() - 4));
+          }
+
+          // skip two lines following section head keyword
+          fgets(line, MAXLINE, fptr);
+          fgets(line, MAXLINE, fptr);
+          nline += 2;
+          break;
+        }
+      }
+      if (ferror(fptr))
+        error->one(FLERR, "Problem reading {} PRM file {}:{} {}", utils::uppercase(mystyle), nline,
+                   filename, utils::getsyserror());
+      if (feof(fptr)) section = END_OF_FILE;
+    }
+    MPI_Bcast(&section, 1, MPI_INT, 0, world);
+    if (section == END_OF_FILE) break;
+
+    // sanity checks
+    if (!forcefield_flag && (section != FFIELD))
+      error->all(FLERR, "Force Field is not first section of pair {} potential file", mystyle);
+
+    if ((section > ATOMTYPE) && !atomtype_flag)
+      error->all(FLERR,
+                 "Atom Type section of pair {} potential file must "
+                 "come before all but the Force Field section",
+                 mystyle);
+
+    if (section == FFIELD) forcefield_flag = true;
+    if (section == ATOMTYPE) atomtype_flag = true;
+    if (section == ATOMMULT) {
+      for (int i = 1; i <= n_amtype; i++) nmultiframe[i] = 0;
+    }
+
+    char next[MAXLINE];
+    next[0] = '\0';
+    bool has_next = false;
+    int n;
+    while (true) {
+      if (me == 0) {
+        while (true) {
+          line[0] = '\0';
+          n = -1;
+          if (has_next) strcpy(line, next);
+          has_next = false;
+          clearerr(fptr);
+          while (fgets(next, MAXLINE, fptr)) {
+            ++nline;
+            auto trimmed = utils::trim(next);
+            // chop off !! comments
+            std::size_t pos = trimmed.find("!!");
+            if (pos != std::string::npos) trimmed = trimmed.substr(0, pos);
+
+            // append to line if next line starts with a number
+            if (utils::is_double(utils::strfind(trimmed, "^\\S+"))) {
+              strcat(line, " ");
+              strcat(line, trimmed.c_str());
+              has_next = false;
+            } else {
+              strcpy(next, trimmed.c_str());
+              has_next = true;
+              break;
+            }
+          }
+          if (ferror(fptr))
+            error->one(FLERR, "Problem reading {} PRM file {}:{} {}", utils::uppercase(mystyle),
+                       nline, filename, utils::getsyserror());
+
+          auto trimmed = utils::trim(line);
+
+          // start of next section
+          if (utils::strmatch(trimmed, "^####+$")) {
+            n = 0;
+            break;
+          }
+
+          // skip concatenated line with commented out keyword
+          if (utils::strmatch(trimmed, "^#\\w+")) continue;
+
+          // exit loop if line is not empty
+          if (!trimmed.empty()) {
+            strcpy(line, trimmed.c_str());
+            n = strlen(line) + 1;
+            break;
+          }
+          if (feof(fptr)) {
+            n = -1;
+            break;
+          }
+        }
+      }
+      MPI_Bcast(&n, 1, MPI_INT, 0, world);
+      if (n < 0) break;
+      MPI_Bcast(line, n, MPI_CHAR, 0, world);
+
+      // next section
+
+      if (n == 0) break;
+
+      // convert line to lowercase and get list of words
+      // XXX do we need to use lowercase? Preserving case may be useful later for type lables.
+      // XXX We could also use utils::split_words() which slower but can handle quotes.
+      auto words = Tokenizer(utils::lowercase(line)).as_vector();
+
+      switch (section) {
+        case FFIELD:
+          file_ffield(words, nline - 1);
+          break;
+        case LITERATURE:
+          file_literature(words, nline - 1);
+          break;
+        case ATOMTYPE:
+          file_atomtype(words, nline - 1);
+          break;
+        case VDWL:
+          file_vdwl(words, nline - 1);
+          break;
+        case VDWLPAIR:
+          file_vdwl_pair(words, nline - 1);
+          break;
+        case BSTRETCH:
+          file_bstretch(words, nline - 1);
+          break;
+        case SBEND:
+          file_sbend(words, nline - 1);
+          break;
+        case ABEND:
+          file_abend(words, nline - 1);
+          break;
+        case PAULI:
+          file_pauli(words, nline - 1);
+          break;
+        case DISPERSION:
+          file_dispersion(words, nline - 1);
+          break;
+        case UB:
+          file_ub(words, nline - 1);
+          break;
+        case OUTPLANE:
+          file_outplane(words, nline - 1);
+          break;
+        case TORSION:
+          file_torsion(words, nline - 1);
+          break;
+        case PITORSION:
+          file_pitorsion(words, nline - 1);
+          break;
+        case ATOMMULT:
+          file_multipole(words, nline - 1);
+          break;
+        case QPENETRATION:
+          file_charge_penetration(words, nline - 1);
+          break;
+        case DIPPOLAR:
+          file_dippolar(words, nline - 1);
+          break;
+        case QTRANSFER:
+          file_charge_transfer(words, nline - 1);
+          break;
+        case UNKNOWN:
+        case END_OF_FILE:
+        default:
+          ;    // do nothing
+      }
+    }
+
+    if (n < 0) break;
+  }
+
+  if (me == 0) fclose(fptr);
+
+  if (forcefield_flag == 0 || atomtype_flag == 0)
+    error->all(FLERR, "Pair {} potential file {} incomplete", mystyle, filename);
+}
+
+/* ----------------------------------------------------------------------
+   read optional KEY file of one-line settings
+------------------------------------------------------------------------- */
+
+void PairAmoeba::read_keyfile(char *filename)
+{
+  double aprd, bprd, cprd;
+
+  // default settings for which there are keyword options
+
+  aprd = bprd = cprd = 0.0;
+
+  vdwcut = 9.0;
+  vdwtaper = 0.9 * vdwcut;
+  repcut = 6.0;
+  reptaper = 0.9 * repcut;
+  dispcut = 9.0;
+  disptaper = 0.9 * dispcut;
+  mpolecut = 9.0;
+  mpoletaper = 0.65 * mpolecut;
+  ctrncut = 6.0;
+  ctrntaper = 0.9 * ctrncut;
+
+  ewaldcut = 7.0;
+  dewaldcut = 7.0;
+  usolvcut = 4.5;
+  udiag = 2.0;
+
+  dhal = 0.07;
+  ghal = 0.12;
+
+  use_ewald = use_dewald = 0;
+
+  bseorder = 5;
+  bsporder = 5;
+  bsdorder = 4;
+
+  aeewald = 0.4;
+  apewald = 0.4;
+  adewald = 0.4;
+
+  use_pred = 0;
+  polpred = LSQR;
+  politer = 100;
+  poleps = 1.0e-6;
+
+  pcgprec = 1;
+  pcgpeek = 1.0;
+  pcgguess = 1;
+
+  aeewald_key = apewald_key = adewald_key = 0;
+  pmegrid_key = dpmegrid_key = 0;
+
+  // done if keyfile not specified by pair_coeff command
+
+  if (!filename) return;
+
+  // open key file
+
+  int me = comm->me;
+  FILE *fptr;
+  char line[MAXLINE];
+  if (me == 0) {
+    fptr = utils::open_potential(filename, lmp, nullptr);
+    if (fptr == nullptr)
+      error->one(FLERR, "Cannot open {} key file {}: {}", utils::uppercase(mystyle), filename,
+                 utils::getsyserror());
+  }
+
+  // read lines, one at a time
+
+  int n;
+  char *ptr;
+
+  while (true) {
+    if (me == 0) {
+      ptr = fgets(line, MAXLINE, fptr);
+      if (!ptr)
+        n = -1;
+      else
+        n = strlen(line) + 1;
+    }
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
+    if (n < 0) break;
+    MPI_Bcast(line, n, MPI_CHAR, 0, world);
+
+    // skip over empty or comment lines
+    auto trimmed = utils::lowercase(utils::trim(line));
+    if (trimmed.empty() || utils::strmatch(trimmed, "^#") || utils::strmatch(trimmed, "!!"))
+      continue;
+
+    const auto words = Tokenizer(trimmed).as_vector();
+    const int nwords = words.size();
+    const auto keyword = words[0];
+
+    if (utils::strmatch(keyword, "^[^a-z]+")) {
+      ;    // ignore keywords that do not start with text
+    } else if (keyword == "a-axis") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      aprd = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "b-axis") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      bprd = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "c-axis") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      cprd = utils::numeric(FLERR, words[1], false, lmp);
+
+    } else if (keyword == "cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      double cut = utils::numeric(FLERR, words[1], false, lmp);
+      vdwcut = repcut = dispcut = mpolecut = ctrncut = ewaldcut = dewaldcut = cut;
+      vdwtaper = 0.9 * vdwcut;
+      reptaper = 0.9 * repcut;
+      disptaper = 0.9 * dispcut;
+      mpoletaper = 0.65 * mpolecut;
+      ctrntaper = 0.9 * ctrncut;
+    } else if (keyword == "taper") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      double taper = utils::numeric(FLERR, words[1], false, lmp);
+      if (taper >= 1.0) {
+        vdwtaper = reptaper = disptaper = mpoletaper = ctrntaper = taper;
+      } else {
+        taper = -taper;
+        vdwtaper = taper * vdwcut;
+        reptaper = taper * repcut;
+        disptaper = taper * dispcut;
+        mpoletaper = taper * mpolecut;
+        ctrntaper = taper * ctrncut;
+      }
+    } else if (keyword == "vdw-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      vdwcut = utils::numeric(FLERR, words[1], false, lmp);
+      vdwtaper = 0.9 * vdwcut;
+    } else if (keyword == "repulsion-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      repcut = utils::numeric(FLERR, words[1], false, lmp);
+      reptaper = 0.9 * repcut;
+    } else if (keyword == "dispersion-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      dispcut = utils::numeric(FLERR, words[1], false, lmp);
+      disptaper = 0.9 * dispcut;
+    } else if (keyword == "mpole-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      mpolecut = utils::numeric(FLERR, words[1], false, lmp);
+      mpoletaper = 0.65 * mpolecut;
+    } else if (keyword == "ctrn-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      ctrncut = utils::numeric(FLERR, words[1], false, lmp);
+      ctrntaper = 0.9 * ctrncut;
+    } else if (keyword == "ewald-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      ewaldcut = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "dewald-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      dewaldcut = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "usolve-cutoff") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      usolvcut = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "usolve-diag") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      udiag = utils::numeric(FLERR, words[1], false, lmp);
+
+    } else if (keyword == "vdw-taper") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      vdwtaper = utils::numeric(FLERR, words[1], false, lmp);
+      if (vdwtaper < 1.0) vdwtaper = -vdwtaper * vdwcut;
+    } else if (keyword == "repulsion-taper") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      reptaper = utils::numeric(FLERR, words[1], false, lmp);
+      if (reptaper < 1.0) reptaper = -reptaper * repcut;
+    } else if (keyword == "dispersion-taper") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      disptaper = utils::numeric(FLERR, words[1], false, lmp);
+      if (disptaper < 1.0) disptaper = -disptaper * vdwcut;
+    } else if (keyword == "mpole-taper") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      mpoletaper = utils::numeric(FLERR, words[1], false, lmp);
+      if (mpoletaper < 1.0) mpoletaper = -mpoletaper * vdwcut;
+    } else if (keyword == "ctrn-taper") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      ctrntaper = utils::numeric(FLERR, words[1], false, lmp);
+      if (ctrntaper < 1.0) ctrntaper = -ctrntaper * vdwcut;
+
+    } else if (keyword == "delta-halgren") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      dhal = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "gamma-halgren") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      ghal = utils::numeric(FLERR, words[1], false, lmp);
+
+    } else if (keyword == "ewald") {
+      if (nwords != 1) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      use_ewald = 1;
+    } else if (keyword == "dewald") {
+      if (nwords != 1) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      use_dewald = 1;
+
+    } else if (keyword == "pme-order") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      bseorder = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "ppme-order") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      bsporder = utils::numeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "dpme-order") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      bsdorder = utils::numeric(FLERR, words[1], false, lmp);
+
+    } else if (keyword == "pme-grid") {
+      if (nwords != 2 && nwords != 4) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      if (nwords == 2)
+        nefft1 = nefft2 = nefft3 = utils::numeric(FLERR, words[1], false, lmp);
+      else {
+        nefft1 = utils::numeric(FLERR, words[1], false, lmp);
+        nefft2 = utils::numeric(FLERR, words[2], false, lmp);
+        nefft3 = utils::numeric(FLERR, words[3], false, lmp);
+      }
+      pmegrid_key = 1;
+    } else if (keyword == "dpme-grid") {
+      if (nwords != 2 && nwords != 4) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      if (nwords == 2)
+        ndfft1 = ndfft2 = ndfft3 = utils::numeric(FLERR, words[1], false, lmp);
+      else {
+        ndfft1 = utils::numeric(FLERR, words[1], false, lmp);
+        ndfft2 = utils::numeric(FLERR, words[2], false, lmp);
+        ndfft3 = utils::numeric(FLERR, words[3], false, lmp);
+      }
+      dpmegrid_key = 1;
+
+    } else if (keyword == "ewald-alpha") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      aeewald = utils::numeric(FLERR, words[1], false, lmp);
+      aeewald_key = 1;
+    } else if (keyword == "pewald-alpha") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      apewald = utils::numeric(FLERR, words[1], false, lmp);
+      apewald_key = 1;
+    } else if (keyword == "dewald-alpha") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      adewald = utils::numeric(FLERR, words[1], false, lmp);
+      adewald_key = 1;
+
+      // polarization options
+
+    } else if (keyword == "polarization") {
+      if (words[1] == "mutual")
+        poltyp = MUTUAL;
+      else if (utils::strmatch(words[1], "^opt")) {
+        poltyp = OPT;
+        if (words[1] == "opt")
+          optorder = 4;
+        else
+          optorder = utils::inumeric(FLERR, &words[1][3], false, lmp);
+        if (optorder < 1 || optorder > 6)
+          error->all(FLERR, "Unrecognized polarization OPT{} in AMOEBA FF file", optorder);
+      } else if (words[1] == "tcg")
+        error->all(FLERR, "Polarization TCG not yet supported in AMOEBA/HIPPO");
+      else if (words[1] == "direct")
+        poltyp = DIRECT;
+      else
+        error->all(FLERR, "Unrecognized polarization in AMOEBA FF file");
+
+    } else if (keyword == "polar-predict") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      if (words[1] == "gear") {
+        polpred = GEAR;
+        maxualt = 7;
+      } else if (words[1] == "aspc") {
+        polpred = ASPC;
+        maxualt = 17;
+      } else if (words[1] == "lsqr") {
+        polpred = LSQR;
+        maxualt = 7;
+      } else
+        error->all(FLERR, "AMOEBA keyfile line is invalid");
+      use_pred = 1;
+    } else if (keyword == "polar-iter") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      politer = utils::inumeric(FLERR, words[1], false, lmp);
+    } else if (keyword == "polar-eps") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      poleps = utils::numeric(FLERR, words[1], false, lmp);
+
+    } else if (keyword == "pcg-precond") {
+      if (nwords != 1) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      pcgprec = 1;
+    } else if (keyword == "pcg-noprecond") {
+      if (nwords != 1) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      pcgprec = 0;
+    } else if (keyword == "pcg-guess") {
+      if (nwords != 1) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      pcgguess = 1;
+    } else if (keyword == "pcg-noguess") {
+      if (nwords != 1) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      pcgguess = 0;
+    } else if (keyword == "pcg-peek") {
+      if (nwords != 2) error->all(FLERR, "AMOEBA keyfile line is invalid");
+      pcgpeek = utils::numeric(FLERR, words[1], false, lmp);
+
+      // Tinker keywords that LAMMPS can skip
+
+    } else if (keyword == "parameters") {
+    } else if (keyword == "verbose") {
+    } else if (keyword == "openmp-threads") {
+    } else if (keyword == "digits") {
+    } else if (keyword == "neighbor-list") {
+    } else if (keyword == "tau-temperature") {
+    } else if (keyword == "tau-pressure") {
+
+      // error if LAMMPS does not recognize other keywords
+
+    } else
+      error->all(FLERR, "LAMMPS does not recognize AMOEBA keyfile keyword {}", keyword);
+  }
+
+  // close key file
+
+  if (me == 0) fclose(fptr);
+
+  // cutoff resets for long-range interactions
+
+  if (use_ewald) mpolecut = ewaldcut;
+  if (use_dewald) dispcut = dewaldcut;
+
+  // error checks
+
+  if (use_ewald || use_dewald) {
+    if (domain->nonperiodic) error->all(FLERR, "AMOEBA KSpace requires fully periodic system");
+  }
+
+  if (aprd > 0.0 && (!domain->xperiodic || domain->xprd != aprd))
+    error->all(FLERR, "AMOEBA abc prd does not match LAMMPS domain");
+  if (bprd > 0.0 && (!domain->yperiodic || domain->yprd != bprd))
+    error->all(FLERR, "AMOEBA abc prd does not match LAMMPS domain");
+  if (cprd > 0.0 && (!domain->zperiodic || domain->zprd != cprd))
+    error->all(FLERR, "AMOEBA abc prd does not match LAMMPS domain");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_ffield(const std::vector<std::string> &words, int nline)
+{
+  if (words.size() < 2)
+    error->all(FLERR, "Keyword {} without argument(s) in {} PRM file", words[0], mystyle);
+
+  if (words[0] == "forcefield") {
+    forcefield = utils::strdup(words[1]);
+  } else if (words[0] == "bond-cubic") {
+    bond_cubic = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "bond-quartic") {
+    bond_quartic = utils::numeric(FLERR, words[1], false, lmp);
+
+  } else if (words[0] == "angle-cubic") {
+    angle_cubic = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "angle-quartic") {
+    angle_quartic = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "angle-pentic") {
+    angle_pentic = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "angle-sextic") {
+    angle_sextic = utils::numeric(FLERR, words[1], false, lmp);
+
+  } else if (words[0] == "opbendtype") {
+    if (words[1] == "allinger") {
+      opbendtype = ALLINGER;
+    } else {
+      error->all(FLERR, "Unrecognized opbendtype {} in {} PRM file", words[1], mystyle);
+    }
+  } else if (words[0] == "opbend-cubic") {
+    opbend_cubic = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "opbend-quartic") {
+    opbend_quartic = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "opbend-pentic") {
+    opbend_pentic = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "opbend-sextic") {
+    opbend_sextic = utils::numeric(FLERR, words[1], false, lmp);
+
+  } else if (words[0] == "torsionunit") {
+    torsion_unit = utils::numeric(FLERR, words[1], false, lmp);
+
+  } else if (words[0] == "vdwtype") {
+    if (words[1] == "buffered-14-7")
+      vdwtype = BUFFERED_14_7;
+    else
+      error->all(FLERR, "Unrecognized vdwtype {} in {} PRM file", words[1], mystyle);
+  } else if (words[0] == "radiusrule") {
+    if (words[1] == "arithmetic")
+      radius_rule = ARITHMETIC;
+    else if (words[1] == "geometric")
+      radius_rule = GEOMETRIC;
+    else if (words[1] == "cubic-mean")
+      radius_rule = CUBIC_MEAN;
+    else
+      error->all(FLERR, "Unrecognized radiusrule {} in {} PRM file", words[1], mystyle);
+  } else if (words[0] == "radiustype") {
+    if (words[1] == "r-min")
+      radius_type = R_MIN;
+    else if (words[1] == "sigma")
+      radius_type = SIGMA;
+    else
+      error->all(FLERR, "Unrecognized radiustype {} in {} PRM file", words[1], mystyle);
+  } else if (words[0] == "radiussize") {
+    if (words[1] == "diameter")
+      radius_size = DIAMETER;
+    else
+      error->all(FLERR, "Unrecognized radiussize {} in {} PRM file", words[1], mystyle);
+  } else if (words[0] == "epsilonrule") {
+    if (words[1] == "arithmetic")
+      epsilon_rule = ARITHMETIC;
+    else if (words[1] == "geometric")
+      epsilon_rule = GEOMETRIC;
+    else if (words[1] == "harmonic")
+      epsilon_rule = HARMONIC;
+    else if (words[1] == "hhg")
+      epsilon_rule = HHG;
+    else if (words[1] == "w-h")
+      epsilon_rule = W_H;
+    else
+      error->all(FLERR, "Unrecognized epsilonrule {} in {} PRM file", words[1], mystyle);
+
+  } else if (words[0] == "dielectric") {
+    am_dielectric = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "polarization") {
+    if (words[1] == "mutual")
+      poltyp = MUTUAL;
+    else if (utils::strmatch(words[1], "^opt")) {
+      poltyp = OPT;
+      if (words[1] == "opt")
+        optorder = 4;
+      else
+        optorder = utils::inumeric(FLERR, words[1].c_str() + 3, false, lmp);
+      if (optorder < 1 || optorder > 6)
+        error->all(FLERR, "Unrecognized polarization {} in {} PRM file line {}", words[1], mystyle);
+    } else if (words[1] == "tcg")
+      error->all(FLERR, "Polarization TCG not yet supported in AMOEBA/HIPPO");
+    else if (words[1] == "direct")
+      poltyp = DIRECT;
+    else
+      error->all(FLERR, "Unrecognized polarization {} in {} PRM file", words[1], mystyle);
+
+  } else if (words[0] == "vdw-12-scale") {
+    special_hal[1] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "vdw-13-scale") {
+    special_hal[2] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "vdw-14-scale") {
+    special_hal[3] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "vdw-15-scale") {
+    special_hal[4] = utils::numeric(FLERR, words[1], false, lmp);
+
+  } else if (words[0] == "rep-12-scale") {
+    special_repel[1] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "rep-13-scale") {
+    special_repel[2] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "rep-14-scale") {
+    special_repel[3] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "rep-15-scale") {
+    special_repel[4] = utils::numeric(FLERR, words[1], false, lmp);
+
+  } else if (words[0] == "disp-12-scale") {
+    special_disp[1] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "disp-13-scale") {
+    special_disp[2] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "disp-14-scale") {
+    special_disp[3] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "disp-15-scale") {
+    special_disp[4] = utils::numeric(FLERR, words[1], false, lmp);
+
+  } else if (words[0] == "mpole-12-scale") {
+    special_mpole[1] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "mpole-13-scale") {
+    special_mpole[2] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "mpole-14-scale") {
+    special_mpole[3] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "mpole-15-scale") {
+    special_mpole[4] = utils::numeric(FLERR, words[1], false, lmp);
+
+  } else if (words[0] == "polar-12-scale") {
+    special_polar_pscale[1] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "polar-13-scale") {
+    special_polar_pscale[2] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "polar-14-scale") {
+    special_polar_pscale[3] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "polar-15-scale") {
+    special_polar_pscale[4] = utils::numeric(FLERR, words[1], false, lmp);
+
+  } else if (words[0] == "polar-12-intra") {
+    special_polar_piscale[1] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "polar-13-intra") {
+    special_polar_piscale[2] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "polar-14-intra") {
+    special_polar_piscale[3] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "polar-15-intra") {
+    special_polar_piscale[4] = utils::numeric(FLERR, words[1], false, lmp);
+
+  } else if (words[0] == "induce-12-scale") {
+    special_polar_wscale[1] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "induce-13-scale") {
+    special_polar_wscale[2] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "induce-14-scale") {
+    special_polar_wscale[3] = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (words[0] == "induce-15-scale") {
+    special_polar_wscale[4] = utils::numeric(FLERR, words[1], false, lmp);
+
+  } else if (words[0] == "direct-11-scale") {
+    polar_dscale = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (utils::strmatch(words[0], "^direct-1[234]-scale$")) {
+    double tmp = utils::numeric(FLERR, words[1], false, lmp);
+    if (tmp != 1.0)
+      error->all(FLERR, "{} FF direct-scale 1-2, 1-3, 1-4 values should be 1.0",
+                 utils::uppercase(mystyle));
+  } else if (words[0] == "mutual-11-scale") {
+    polar_uscale = utils::numeric(FLERR, words[1], false, lmp);
+  } else if (utils::strmatch(words[0], "^mutual-1[234]-scale$")) {
+    double tmp = utils::numeric(FLERR, words[1], false, lmp);
+    if (tmp != 1.0)
+      error->all(FLERR, "{} FF mutual-scale 1-2, 1-3, 1-4 values should be 1.0",
+                 utils::uppercase(mystyle));
+    // error if LAMMPS does not recognize keyword
+  } else {
+    error->all(FLERR, "LAMMPS does not recognize {} PRM file setting on line {}: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_literature(const std::vector<std::string> & /*words*/, int /*nline*/)
+{
+  // do nothing, this section is skipped
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_atomtype(const std::vector<std::string> &words, int nline)
+{
+  if (words[0] != "atom")
+    error->all(FLERR, "{} PRM file atom type line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() < 8)
+    error->all(FLERR, "{} PRM file atom type line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  int itype = utils::inumeric(FLERR, words[1], false, lmp);
+  int iclass = utils::inumeric(FLERR, words[2], false, lmp);
+
+  // grow per-type and per-class vecs/arrays as needed
+
+  allocate_type_class(itype, iclass);
+  n_amtype = MAX(n_amtype, itype);
+  n_amclass = MAX(n_amclass, iclass);
+
+  // store words from line
+
+  amtype_defined[itype] = 1;
+  amclass_defined[iclass] = 1;
+  amtype2class[itype] = iclass;
+
+  atomic_num[itype] = utils::inumeric(FLERR, words[words.size() - 3], false, lmp);
+  am_mass[itype] = utils::numeric(FLERR, words[words.size() - 2], false, lmp);
+  valence[itype] = utils::inumeric(FLERR, words[words.size() - 1], false, lmp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_vdwl(const std::vector<std::string> &words, int nline)
+{
+  if (words[0] != "vdw")
+    error->all(FLERR, "{} PRM file Van der Waals line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() != 4 && words.size() != 5)
+    error->all(FLERR, "{} PRM file Vand der Walls line {} has incorrect length ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  int iclass = utils::inumeric(FLERR, words[1], false, lmp);
+  if (iclass < 1 || iclass > n_amclass)
+    error->all(FLERR, "{} RPM file Van der Waals type index {} on line {} is invalid: {}",
+               utils::uppercase(mystyle), iclass, nline, utils::join_words(words, " "));
+
+  vdwl_sigma[iclass] = utils::numeric(FLERR, words[2], false, lmp);
+  vdwl_eps[iclass] = utils::numeric(FLERR, words[3], false, lmp);
+  if (words.size() == 4)
+    kred[iclass] = 0.0;
+  else
+    kred[iclass] = utils::numeric(FLERR, words[4], false, lmp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_vdwl_pair(const std::vector<std::string> &words, int nline)
+{
+  if (words[0] != "vdwpr")
+    error->all(FLERR, "{} PRM file Van der Waals pair line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() != 5)
+    error->all(FLERR, "{} PRM file Van der Waals pair line {} has incorret length ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  if (nvdwl_pair == max_vdwl_pair) {
+    max_vdwl_pair += DELTA_VDWL_PAIR;
+    memory->grow(vdwl_class_pair, max_vdwl_pair, 2, "amoeba:vdwl_class_pair");
+    memory->grow(vdwl_sigma_pair, max_vdwl_pair, "amoeba:vdwl_sigma_pair");
+    memory->grow(vdwl_eps_pair, max_vdwl_pair, "amoeba:vdwl_eps_pair");
+  }
+
+  vdwl_class_pair[nvdwl_pair][0] = utils::inumeric(FLERR, words[1], false, lmp);
+  vdwl_class_pair[nvdwl_pair][1] = utils::inumeric(FLERR, words[2], false, lmp);
+  vdwl_sigma_pair[nvdwl_pair] = utils::numeric(FLERR, words[3], false, lmp);
+  vdwl_eps_pair[nvdwl_pair] = utils::numeric(FLERR, words[4], false, lmp);
+  nvdwl_pair++;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_bstretch(const std::vector<std::string> &words, int nline)
+{
+  if (words[0] != "bond")
+    error->all(FLERR, "{} PRM file bond stretch line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() < 5)
+    error->all(FLERR, "{} PRM file bond stretch line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_sbend(const std::vector<std::string> &words, int nline)
+{
+  if (words[0] != "strbnd")
+    error->all(FLERR, "{} PRM file stretch-bend line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() != 6)
+    error->all(FLERR, "{} PRM file stretch-bend line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_abend(const std::vector<std::string> &words, int nline)
+{
+  if (words.size() < 6)
+    error->all(FLERR, "{} PRM file angle bending line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_pauli(const std::vector<std::string> &words, int nline)
+{
+  if (words[0] != "repulsion")
+    error->all(FLERR, "{} PRM file Pauli repulsion line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() < 5)
+    error->all(FLERR, "{} PRM file Pauli repulsion line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  int itype = utils::inumeric(FLERR, words[1], false, lmp);
+  if (itype < 1 || itype > n_amtype)
+    error->all(FLERR, "{} PRM file Pauli repulsion type index {} on line {} is invalid: {}",
+               utils::uppercase(mystyle), itype, nline, utils::join_words(words, " "));
+
+  // negate the elepr setting
+
+  sizpr[itype] = utils::numeric(FLERR, words[2], false, lmp);
+  dmppr[itype] = utils::numeric(FLERR, words[3], false, lmp);
+  elepr[itype] = -fabs(utils::numeric(FLERR, words[4], false, lmp));
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_dispersion(const std::vector<std::string> &words, int nline)
+{
+  if (words[0] != "dispersion")
+    error->all(FLERR, "{} PRM file dispersion line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() < 4)
+    error->all(FLERR, "{} PRM file dispersion line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  int iclass = utils::inumeric(FLERR, words[1], false, lmp);
+  if (iclass < 1 || iclass > n_amclass)
+    error->all(FLERR, "{} PRM file dispersion class index {} on line {} is invalid: {}",
+               utils::uppercase(mystyle), iclass, nline, utils::join_words(words, " "));
+
+  csix[iclass] = utils::numeric(FLERR, words[2], false, lmp);
+  adisp[iclass] = utils::numeric(FLERR, words[3], false, lmp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_ub(const std::vector<std::string> &words, int nline)
+{
+  if (words[0] != "ureybrad")
+    error->all(FLERR, "{} PRM file Urey-Bradley line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() != 6)
+    error->all(FLERR, "{} PRM file Urey-Bradley line {} has incorrect length ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_outplane(const std::vector<std::string> &words, int nline)
+{
+  if (words[0] != "opbend")
+    error->all(FLERR, "{} PRM file out-of-plane bend line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() != 6)
+    error->all(FLERR, "{} PRM file out-of-plane bend line {} has incorrect length ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_torsion(const std::vector<std::string> &words, int nline)
+{
+  if (words[0] != "torsion")
+    error->all(FLERR, "{} PRM file torsion line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() != 14)
+    error->all(FLERR, "{} PRM file torsion line {} has incorrect length ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_pitorsion(const std::vector<std::string> &words, int nline)
+{
+  if (words[0] != "pitors")
+    error->all(FLERR, "{} PRM file pi-torsion line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() != 4)
+    error->all(FLERR, "{} PRM file pi-torsion line {} has incorrect length ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_multipole(const std::vector<std::string> &words, int nline)
+{
+  if (words[0] != "multipole")
+    error->all(FLERR, "{} PRM file atomic multipole line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() < 12 || words.size() > 15)
+    error->all(FLERR, "{} PRM file atomic multipole line {} has incorrect length ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  int itype = utils::inumeric(FLERR, words[1], false, lmp);
+  if (itype < 1 || itype > n_amtype)
+    error->all(FLERR, "{} PRM file atomic multipole type index {} on line {} is invalid: {}",
+               utils::uppercase(mystyle), itype, nline, utils::join_words(words, " "));
+
+  int iframe = nmultiframe[itype];
+  if (iframe >= MAX_FRAME_PER_TYPE)
+    error->all(FLERR, "{} MAX_FRAME_PER_TYPE is too small: {}", utils::uppercase(mystyle), iframe);
+
+  int extra;
+  if (words.size() == 12) {
+    zpole[itype][iframe] = xpole[itype][iframe] = ypole[itype][iframe] = 0;
+    extra = 2;
+  } else if (words.size() == 13) {
+    zpole[itype][iframe] = utils::inumeric(FLERR, words[2], false, lmp);
+    xpole[itype][iframe] = ypole[itype][iframe] = 0;
+    extra = 3;
+  } else if (words.size() == 14) {
+    zpole[itype][iframe] = utils::inumeric(FLERR, words[2], false, lmp);
+    xpole[itype][iframe] = utils::inumeric(FLERR, words[3], false, lmp);
+    ypole[itype][iframe] = 0;
+    extra = 4;
+  } else if (words.size() == 15) {
+    zpole[itype][iframe] = utils::inumeric(FLERR, words[2], false, lmp);
+    xpole[itype][iframe] = utils::inumeric(FLERR, words[3], false, lmp);
+    ypole[itype][iframe] = utils::inumeric(FLERR, words[4], false, lmp);
+    extra = 5;
+  }
+
+  for (int i = 0; i < 10; i++)
+    fpole[itype][iframe][i] = utils::numeric(FLERR, words[extra + i], false, lmp);
+
+  // convert fpole to be 13 values by symmetrizing quadrupole 3x3 matrix
+  // xx yx yy zx zy zz --> xx xy xz yz yy yz zx zy zz
+
+  double xx = fpole[itype][iframe][4];
+  double yx = fpole[itype][iframe][5];
+  double yy = fpole[itype][iframe][6];
+  double zx = fpole[itype][iframe][7];
+  double zy = fpole[itype][iframe][8];
+  double zz = fpole[itype][iframe][9];
+
+  fpole[itype][iframe][4] = xx;
+  fpole[itype][iframe][8] = yy;
+  fpole[itype][iframe][12] = zz;
+  fpole[itype][iframe][5] = fpole[itype][iframe][7] = yx;
+  fpole[itype][iframe][6] = fpole[itype][iframe][10] = zx;
+  fpole[itype][iframe][9] = fpole[itype][iframe][11] = zy;
+
+  // rescale pole values to real units
+  // convert the dipole and quadrupole moments to Angstroms
+  // quadrupole terms divided by 3 for use as traceless values
+
+  for (int i = 1; i < 4; i++) fpole[itype][iframe][i] *= BOHR;
+  for (int i = 4; i < 13; i++) fpole[itype][iframe][i] *= BOHR * BOHR / 3.0;
+
+  // set mpaxis from xyz pole values
+  // uses both positive and negative values
+
+  mpaxis[itype][iframe] = ZTHENX;
+  if (zpole[itype][iframe] == 0) mpaxis[itype][iframe] = NOFRAME;
+  if (zpole[itype][iframe] != 0 && xpole[itype][iframe] == 0)
+    mpaxis[itype][iframe] = ZONLY;
+  if (zpole[itype][iframe] < 0 || xpole[itype][iframe] < 0)
+    mpaxis[itype][iframe] = BISECTOR;
+  if (xpole[itype][iframe] < 0 && ypole[itype][iframe] < 0)
+    mpaxis[itype][iframe] = ZBISECT;
+  int xyzmax = MAX(zpole[itype][iframe],xpole[itype][iframe]);
+  xyzmax = MAX(xyzmax,ypole[itype][iframe]);
+  if (xyzmax < 0) mpaxis[itype][iframe] = THREEFOLD;
+  if (mpaxis[itype][iframe] < 0) error->all(FLERR,"Mpaxis value not set");
+
+  // now reset xyz pole to positive values
+
+  if (xpole[itype][iframe] < 0) xpole[itype][iframe] = -xpole[itype][iframe];
+  if (ypole[itype][iframe] < 0) ypole[itype][iframe] = -ypole[itype][iframe];
+  if (zpole[itype][iframe] < 0) zpole[itype][iframe] = -zpole[itype][iframe];
+
+  nmultiframe[itype]++;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_charge_penetration(const std::vector<std::string> &words, int nline)
+{
+  if (words[0] != "chgpen")
+    error->all(FLERR, "{} PRM file charge penetration line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() < 4)
+    error->all(FLERR, "{} PRM file charge penetration line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  int iclass = utils::inumeric(FLERR, words[1], false, lmp);
+  if (iclass < 1 || iclass > n_amclass)
+    error->all(FLERR, "{} PRM file charge penetration class index {} on line {} is invalid: {}",
+               utils::uppercase(mystyle), iclass, nline, utils::join_words(words, " "));
+
+  pcore[iclass] = fabs(utils::numeric(FLERR, words[2], false, lmp));
+  palpha[iclass] = utils::numeric(FLERR, words[3], false, lmp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_dippolar(const std::vector<std::string> &words, int nline)
+{
+  const std::size_t ndipparams = amoeba ? 4 : 3;
+  if (words[0] != "polarize")
+    error->all(FLERR, "{} PRM file dipole polariability line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() < ndipparams)
+    error->all(FLERR, "{} PRM file dipole polarizability line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  int itype = utils::inumeric(FLERR, words[1], false, lmp);
+  if (itype < 1 || itype > n_amtype)
+    error->all(FLERR, "{} PRM file dipole polarizability type index {} on line {} is invalid: {}",
+               utils::uppercase(mystyle), itype, nline, utils::join_words(words, " "));
+
+  polarity[itype] = utils::numeric(FLERR, words[2], false, lmp);
+  pdamp[itype] = pow(polarity[itype], 1.0 / 6.0);
+  if (amoeba) thole[itype] = utils::numeric(FLERR, words[3], false, lmp);
+
+  // eventually AMOEBA+ files will set dirdamp
+
+  dirdamp[itype] = 0.0;
+
+  int ngroup = words.size() - ndipparams;
+  if (ngroup > MAX_TYPE_PER_GROUP)
+    error->all(FLERR, "{} MAX_TYPE_PER_GROUP is too small: {} vs {}", utils::uppercase(mystyle),
+               MAX_TYPE_PER_GROUP, ngroup);
+
+  npolgroup[itype] = ngroup;
+  for (int igroup = 0; igroup < ngroup; igroup++)
+    polgroup[itype][igroup] = utils::inumeric(FLERR, words[ndipparams + igroup], false, lmp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::file_charge_transfer(const std::vector<std::string> &words, int nline)
+{
+  if (words[0] != "chgtrn")
+    error->all(FLERR, "{} PRM file charge transfer line {} has invalid format: {}",
+               utils::uppercase(mystyle), nline, utils::join_words(words, " "));
+
+  if (words.size() < 4)
+    error->all(FLERR, "{} PRM file charge transfer line {} has too few values ({}): {}",
+               utils::uppercase(mystyle), nline, words.size(), utils::join_words(words, " "));
+
+  int iclass = utils::inumeric(FLERR, words[1], false, lmp);
+  if (iclass < 1 || iclass > n_amclass)
+    error->all(FLERR, "{} PRM file charge transfer class index {} on line {} is invalid: {}",
+               utils::uppercase(mystyle), iclass, nline, utils::join_words(words, " "));
+
+  chgct[iclass] = utils::numeric(FLERR, words[2], false, lmp);
+  dmpct[iclass] = utils::numeric(FLERR, words[3], false, lmp);
+}
+
+/* ----------------------------------------------------------------------
+   initialize per type and per class data to NULL
+------------------------------------------------------------------------- */
+
+void PairAmoeba::initialize_type_class()
+{
+  n_amtype = n_amclass = 0;
+  max_amtype = max_amclass = 0;
+  nvdwl_pair = max_vdwl_pair = 0;
+
+  // per type data
+
+  amtype_defined = nullptr;
+  amtype2class = nullptr;
+  atomic_num = nullptr;
+  valence = nullptr;
+  am_mass = nullptr;
+  am_q = nullptr;
+  am_mu = nullptr;
+  npolgroup = nullptr;
+  polgroup = nullptr;
+  polarity = nullptr;
+  pdamp = nullptr;
+  thole = nullptr;
+  dirdamp = nullptr;
+  sizpr = nullptr;
+  dmppr = nullptr;
+  elepr = nullptr;
+
+  nmultiframe = nullptr;
+  mpaxis = nullptr;
+  xpole = nullptr;
+  ypole = nullptr;
+  zpole = nullptr;
+  fpole = nullptr;
+
+  // per class data
+
+  amclass_defined = nullptr;
+  vdwl_eps = nullptr;
+  vdwl_sigma = nullptr;
+  kred = nullptr;
+  csix = nullptr;
+  adisp = nullptr;
+  chgct = nullptr;
+  dmpct = nullptr;
+  pcore = nullptr;
+  palpha = nullptr;
+
+  // other
+
+  vdwl_class_pair = nullptr;
+  vdwl_sigma_pair = nullptr;
+  vdwl_eps_pair = nullptr;
+}
+
+/* ----------------------------------------------------------------------
+   allocate per type and per class data
+   vecs/arrays store info for itype = 1 to N_amtype inclusive
+   vecs/arrays store info for iclass = 1 to N_amclass inclusive
+   itype,iclass = line just read from AMOEBA force field file
+------------------------------------------------------------------------- */
+
+void PairAmoeba::allocate_type_class(int itype, int iclass)
+{
+  if (itype >= max_amtype) {
+    while (itype >= max_amtype) max_amtype += DELTA_TYPE_CLASS;
+
+    memory->grow(amtype_defined,max_amtype,"amoeba:amtype_defined");
+    memory->grow(amtype2class,max_amtype,"amoeba:amtype2class");
+
+    memory->grow(atomic_num,max_amtype,"amoeba:atomic_num");
+    memory->grow(valence,max_amtype,"amoeba:valence");
+    memory->grow(am_mass,max_amtype,"amoeba:am_mass");
+    memory->grow(am_q,max_amtype,"amoeba:am_q");
+    memory->grow(am_mu,max_amtype,3,"amoeba:am_mu");
+    memory->grow(npolgroup,max_amtype,"amoeba:npolgroup");
+    memory->grow(polgroup,max_amtype,MAX_TYPE_PER_GROUP,"amoeba:polgroup");
+    memory->grow(polarity,max_amtype,"amoeba:polarity");
+    memory->grow(pdamp,max_amtype,"amoeba:pdamp");
+    memory->grow(thole,max_amtype,"amoeba:thole");
+    memory->grow(dirdamp,max_amtype,"amoeba:dirdamp");
+    memory->grow(sizpr,max_amtype,"amoeba:sizpr");
+    memory->grow(dmppr,max_amtype,"amoeba:dmppr");
+    memory->grow(elepr,max_amtype,"amoeba:elepr");
+
+    memory->grow(nmultiframe,max_amtype,"amoeba:nummulti");
+    memory->grow(mpaxis,max_amtype,MAX_FRAME_PER_TYPE,"amoeba:mpaxis");
+    memory->grow(xpole,max_amtype,MAX_FRAME_PER_TYPE,"amoeba:xpole");
+    memory->grow(ypole,max_amtype,MAX_FRAME_PER_TYPE,"amoeba:ypole");
+    memory->grow(zpole,max_amtype,MAX_FRAME_PER_TYPE,"amoeba:zpole");
+    memory->grow(fpole,max_amtype,MAX_FRAME_PER_TYPE,13,"amoeba:fpole");
+  }
+
+  if (iclass >= max_amclass) {
+    while (iclass >= max_amclass) max_amclass += DELTA_TYPE_CLASS;
+
+    memory->grow(amclass_defined,max_amtype,"amoeba:amclass_defined");
+
+    memory->grow(vdwl_eps,max_amclass,"amoeba:vdwl_eps");
+    memory->grow(vdwl_sigma,max_amclass,"amoeba:vdwl_sigma");
+    memory->grow(kred,max_amclass,"amoeba:kred");
+    memory->grow(csix,max_amclass,"amoeba:csix");
+    memory->grow(adisp,max_amclass,"amoeba:adisp");
+    memory->grow(chgct,max_amclass,"amoeba:chgct");
+    memory->grow(dmpct,max_amclass,"amoeba:dmpct");
+    memory->grow(pcore,max_amtype,"amoeba:pcore");
+    memory->grow(palpha,max_amtype,"amoeba:palpha");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   deallocate per type and per class data
+------------------------------------------------------------------------- */
+
+void PairAmoeba::deallocate_type_class()
+{
+  // per type data
+
+  memory->destroy(amtype_defined);
+  memory->destroy(amtype2class);
+  memory->destroy(atomic_num);
+  memory->destroy(valence);
+  memory->destroy(am_mass);
+  memory->destroy(am_q);
+  memory->destroy(am_mu);
+  memory->destroy(npolgroup);
+  memory->destroy(polgroup);
+  memory->destroy(polarity);
+  memory->destroy(pdamp);
+  memory->destroy(thole);
+  memory->destroy(dirdamp);
+  memory->destroy(sizpr);
+  memory->destroy(dmppr);
+  memory->destroy(elepr);
+
+  memory->destroy(nmultiframe);
+  memory->destroy(mpaxis);
+  memory->destroy(xpole);
+  memory->destroy(ypole);
+  memory->destroy(zpole);
+  memory->destroy(fpole);
+
+  // per class data
+
+  memory->destroy(amclass_defined);
+  memory->destroy(vdwl_eps);
+  memory->destroy(vdwl_sigma);
+  memory->destroy(kred);
+  memory->destroy(csix);
+  memory->destroy(adisp);
+  memory->destroy(chgct);
+  memory->destroy(dmpct);
+  memory->destroy(pcore);
+  memory->destroy(palpha);
+
+  // other
+
+  memory->destroy(vdwl_class_pair);
+  memory->destroy(vdwl_sigma_pair);
+  memory->destroy(vdwl_eps_pair);
+}
diff --git a/src/AMOEBA/amoeba_hal.cpp b/src/AMOEBA/amoeba_hal.cpp
new file mode 100644
index 0000000000..896595945e
--- /dev/null
+++ b/src/AMOEBA/amoeba_hal.cpp
@@ -0,0 +1,210 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+
+#include "atom.h"
+#include "error.h"
+#include "math_special.h"
+#include "neigh_list.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+using MathSpecial::square;
+using MathSpecial::cube;
+using MathSpecial::powint;
+
+enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+
+/* ----------------------------------------------------------------------
+   hal = buffered 14-7 Vdwl interactions
+   adapted from Tinker ehal1c() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::hal()
+{
+  int i,j,ii,jj,itype,jtype,iclass,jclass,iv,jv;
+  int special_which;
+  double e,de,eps;
+  double rv,rv7;
+  double xi,yi,zi;
+  double xr,yr,zr;
+  double redi,rediv;
+  double redj,redjv;
+  double dedx,dedy,dedz;
+  double rho,tau,tau7;
+  double dtau,gtau;
+  double taper,dtaper;
+  double rik,rik2,rik3;
+  double rik4,rik5;
+  double rik6,rik7;
+  double vxx,vyy,vzz;
+  double vyx,vzx,vzy;
+  double factor_hal;
+
+  int inum,jnum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  // set cutoffs and taper coeffs
+
+  choose(VDWL);
+
+  // owned atoms
+
+  double **f = atom->f;
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // find van der Waals energy and derivatives via neighbor list
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    redi = kred[iclass];
+    rediv = 1.0 - redi;
+    xi = xred[i][0];
+    yi = xred[i][1];
+    zi = xred[i][2];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      special_which = sbmask15(j);
+      factor_hal = special_hal[special_which];
+      if (factor_hal == 0.0) continue;
+      j &= NEIGHMASK15;
+
+      xr = xi - xred[j][0];
+      yr = yi - xred[j][1];
+      zr = zi - xred[j][2];
+      rik2 = xr*xr + yr*yr + zr*zr;
+
+      if (rik2 > off2) continue;
+
+      // compute the energy contribution for this interaction
+
+      jtype = amtype[j];
+      jclass = amtype2class[jtype];
+
+      // check for an interaction distance less than the cutoff
+      // special_which = 3 is a 1-4 neighbor with its own sigma,epsilon
+
+      rik = sqrt(rik2);
+      rv = radmin[iclass][jclass];
+      eps = epsilon[iclass][jclass];
+      if (special_which == 3) {
+        rv = radmin4[iclass][jclass];
+        eps = epsilon4[iclass][jclass];
+      }
+      eps *= factor_hal;
+
+      rv7 = powint(rv,7);
+      rik6 = cube(rik2);
+      rik7 = rik6 * rik;
+      rho = rik7 + ghal*rv7;
+      tau = (dhal+1.0) / (rik + dhal*rv);
+      tau7 = powint(tau,7);
+      dtau = tau / (dhal+1.0);
+      gtau = eps*tau7*rik6*(ghal+1.0)*square(rv7/rho);
+      e = eps*tau7*rv7*((ghal+1.0)*rv7/rho-2.0);
+      de = -7.0 * (dtau*e+gtau);
+
+      // use energy switching if near the cutoff distance
+
+      if (rik2 > cut2) {
+        rik3 = rik2 * rik;
+        rik4 = rik2 * rik2;
+        rik5 = rik2 * rik3;
+        taper = c5*rik5 + c4*rik4 + c3*rik3 + c2*rik2 + c1*rik + c0;
+        dtaper = 5.0*c5*rik4 + 4.0*c4*rik3 + 3.0*c3*rik2 + 2.0*c2*rik + c1;
+        de = e*dtaper + de*taper;
+        e *= taper;
+      }
+
+      ehal += e;
+
+      // find the chain rule terms for derivative components
+
+      de = de / rik;
+      dedx = de * xr;
+      dedy = de * yr;
+      dedz = de * zr;
+
+      // increment the total van der Waals energy and derivatives
+      // if jv < 0, trigger an error, needed H-bond partner is missing
+
+      iv = red2local[i];
+      jv = red2local[j];
+      if (jv < 0)
+        error->one(FLERR,"AMOEBA hal cannot find H bond partner - "
+                   "ghost comm is too short");
+
+      if (i == iv) {
+        f[i][0] -= dedx;
+        f[i][1] -= dedy;
+        f[i][2] -= dedz;
+      } else {
+        f[i][0] -= dedx*redi;
+        f[i][1] -= dedy*redi;
+        f[i][2] -= dedz*redi;
+        f[iv][0] -= dedx*rediv;
+        f[iv][1] -= dedy*rediv;
+        f[iv][2] -= dedz*rediv;
+      }
+
+      if (j == jv) {
+        f[j][0] += dedx;
+        f[j][1] += dedy;
+        f[j][2] += dedz;
+      } else {
+        redj = kred[jclass];
+        redjv = 1.0 - redj;
+        f[j][0] += dedx*redj;
+        f[j][1] += dedy*redj;
+        f[j][2] += dedz*redj;
+        f[jv][0] += dedx*redjv;
+        f[jv][1] += dedy*redjv;
+        f[jv][2] += dedz*redjv;
+      }
+
+      // increment the internal virial tensor components
+
+      if (vflag_global) {
+        vxx = xr * dedx;
+        vyx = yr * dedx;
+        vzx = zr * dedx;
+        vyy = yr * dedy;
+        vzy = zr * dedy;
+        vzz = zr * dedz;
+
+        virhal[0] -= vxx;
+        virhal[1] -= vyy;
+        virhal[2] -= vzz;
+        virhal[3] -= vyx;
+        virhal[4] -= vzx;
+        virhal[5] -= vzy;
+      }
+    }
+  }
+}
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
new file mode 100644
index 0000000000..c1c2cb1d51
--- /dev/null
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -0,0 +1,1702 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+
+#include "amoeba_convolution.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "fft3d_wrap.h"
+#include "fix_store_peratom.h"
+#include "math_const.h"
+#include "math_special.h"
+#include "memory.h"
+#include "my_page.h"
+#include "neigh_list.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+using MathSpecial::cube;
+
+enum{INDUCE,RSD,SETUP_AMOEBA,SETUP_HIPPO,KMPOLE,AMGROUP};   // forward comm
+enum{FIELD,ZRSD,TORQUE,UFLD};                               // reverse comm
+enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+enum{MUTUAL,OPT,TCG,DIRECT};
+enum{GEAR,ASPC,LSQR};
+enum{BUILD,APPLY};
+enum{GORDON1,GORDON2};
+
+#define DEBYE 4.80321    // conversion factor from q-Angs (real units) to Debye
+
+/* ----------------------------------------------------------------------
+   induce = induced dipole moments via pre-conditioned CG solver
+   adapted from Tinker induce0a() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::induce()
+{
+  bool done;
+  int i,j,m,itype;
+  int iter,maxiter;
+  double polmin;
+  double eps,epsold;
+  double epsd,epsp;
+  double udsum,upsum;
+  double a,ap,b,bp;
+  double sum,sump,term;
+  double reduce[4],allreduce[4];
+
+  // set cutoffs, taper coeffs, and PME params
+
+  if (use_ewald) choose(POLAR_LONG);
+  else choose(POLAR);
+
+  // owned atoms
+
+  int nlocal = atom->nlocal;
+
+  // zero out the induced dipoles at each site
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      uind[i][j] = 0.0;
+      uinp[i][j] = 0.0;
+    }
+  }
+
+  // get the electrostatic field due to permanent multipoles
+
+  dfield0c(field,fieldp);
+
+  // reverse comm to sum field,fieldp from ghost atoms to owned atoms
+
+  crstyle = FIELD;
+  comm->reverse_comm(this);
+
+  // set induced dipoles to polarizability times direct field
+
+  for (i = 0; i < nlocal; i++) {
+    itype = amtype[i];
+    for (j = 0; j < 3; j++) {
+      udir[i][j] = polarity[itype] * field[i][j];
+      udirp[i][j] = polarity[itype] * fieldp[i][j];
+      if (pcgguess) {
+        uind[i][j] = udir[i][j];
+        uinp[i][j] = udirp[i][j];
+      }
+    }
+  }
+
+  // get induced dipoles via the OPT extrapolation method
+  // NOTE: could rewrite these loops to avoid allocating
+  //       uopt,uoptp with a optorder+1 dimension, just optorder
+  //       since no need to store optorder+1 values after these loops
+
+  if (poltyp == OPT) {
+    for (i = 0; i < nlocal; i++) {
+      for (j = 0; j < 3; j++) {
+        uopt[i][0][j] = udir[i][j];
+        uoptp[i][0][j] = udirp[i][j];
+      }
+    }
+
+    for (m = 1; m <= optorder; m++) {
+      optlevel = m - 1;     // used in umutual1() for fopt,foptp
+
+      cfstyle = INDUCE;
+      comm->forward_comm(this);
+
+      ufield0c(field,fieldp);
+
+      crstyle = FIELD;
+      comm->reverse_comm(this);
+
+      for (i = 0; i < nlocal; i++) {
+        itype = amtype[i];
+        for (j = 0; j < 3; j++) {
+          uopt[i][m][j] = polarity[itype] * field[i][j];
+          uoptp[i][m][j] = polarity[itype] * fieldp[i][j];
+          uind[i][j] = uopt[i][m][j];
+          uinp[i][j] = uoptp[i][m][j];
+        }
+      }
+    }
+
+    for (i = 0; i < nlocal; i++) {
+      for (j = 0; j < 3; j++) {
+        uind[i][j] = 0.0;
+        uinp[i][j] = 0.0;
+        usum[i][j] = 0.0;
+        usump[i][j] = 0.0;
+        for (m = 0; m <= optorder; m++) {
+          usum[i][j] += uopt[i][m][j];
+          usump[i][j] += uoptp[i][m][j];
+          uind[i][j] += copt[m]*usum[i][j];
+          uinp[i][j] += copt[m]*usump[i][j];
+        }
+      }
+    }
+  }
+
+  // set tolerances for computation of mutual induced dipoles
+
+  if (poltyp == MUTUAL) {
+    done = false;
+    maxiter = 100;
+    iter = 0;
+    polmin = 0.00000001;
+    eps = 100.0;
+
+    // estimate induced dipoles using a polynomial predictor
+
+    if (use_pred && nualt == maxualt) {
+      ulspred();
+
+      double ***udalt = fixudalt->tstore;
+      double ***upalt = fixupalt->tstore;
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          udsum = 0.0;
+          upsum = 0.0;
+          for (m = 0; m < nualt; m++) {
+            udsum += bpred[m]*udalt[i][m][j];
+            upsum += bpredp[m]*upalt[i][m][j];
+          }
+          uind[i][j] = udsum;
+          uinp[i][j] = upsum;
+        }
+      }
+    }
+
+    // estimate induced dipoles via inertial extended Lagrangian
+    // not supported for now
+    // requires uaux,upaux to persist with each atom
+    // also requires a velocity vector(s) to persist
+    // also requires updating uaux,upaux in the Verlet integration
+
+    /*
+    if (use_ielscf) {
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          uind[i][j] = uaux[i][j];
+          uinp[i][j] = upaux[i][j];
+        }
+      }
+    }
+    */
+
+    // get the electrostatic field due to induced dipoles
+
+    cfstyle = INDUCE;
+    comm->forward_comm(this);
+
+    ufield0c(field,fieldp);
+
+    crstyle = FIELD;
+    comm->reverse_comm(this);
+
+    // set initial conjugate gradient residual and conjugate vector
+
+    for (i = 0; i < nlocal; i++) {
+      itype = amtype[i];
+
+      poli[i] = MAX(polmin,polarity[itype]);
+      for (j = 0; j < 3; j++) {
+        if (pcgguess) {
+          rsd[i][j] = (udir[i][j]-uind[i][j])/poli[i] + field[i][j];
+          rsdp[i][j] = (udirp[i][j]-uinp[i][j])/poli[i] + fieldp[i][j];
+        } else {
+          rsd[i][j] = udir[i][j] / poli[i];
+          rsdp[i][j] = udirp[i][j] / poli[i];
+        }
+        zrsd[i][j] = rsd[i][j];
+        zrsdp[i][j] = rsdp[i][j];
+      }
+    }
+
+    if (pcgprec) {
+      cfstyle = RSD;
+      comm->forward_comm(this);
+      uscale0b(BUILD,rsd,rsdp,zrsd,zrsdp);
+      uscale0b(APPLY,rsd,rsdp,zrsd,zrsdp);
+      crstyle = ZRSD;
+      comm->reverse_comm(this);
+   }
+
+    for (i = 0; i < nlocal; i++) {
+      for (j = 0; j < 3; j++) {
+        conj[i][j] = zrsd[i][j];
+        conjp[i][j] = zrsdp[i][j];
+      }
+    }
+
+    // conjugate gradient iteration of the mutual induced dipoles
+
+    while (!done) {
+      iter++;
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          vec[i][j] = uind[i][j];
+          vecp[i][j] = uinp[i][j];
+          uind[i][j] = conj[i][j];
+          uinp[i][j] = conjp[i][j];
+        }
+      }
+
+      cfstyle = INDUCE;
+      comm->forward_comm(this);
+
+      ufield0c(field,fieldp);
+
+      crstyle = FIELD;
+      comm->reverse_comm(this);
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          uind[i][j] = vec[i][j];
+          uinp[i][j] = vecp[i][j];
+          vec[i][j] = conj[i][j]/poli[i] - field[i][j];
+          vecp[i][j] = conjp[i][j]/poli[i] - fieldp[i][j];
+        }
+      }
+
+      a = 0.0;
+      ap = 0.0;
+      sum = 0.0;
+      sump = 0.0;
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          a += conj[i][j]*vec[i][j];
+          ap += conjp[i][j]*vecp[i][j];
+          sum += rsd[i][j]*zrsd[i][j];
+          sump += rsdp[i][j]*zrsdp[i][j];
+        }
+      }
+
+      reduce[0] = a;
+      reduce[1] = ap;
+      reduce[2] = sum;
+      reduce[3] = sump;
+      MPI_Allreduce(reduce,allreduce,4,MPI_DOUBLE,MPI_SUM,world);
+      a = allreduce[0];
+      ap = allreduce[1];
+      sum = allreduce[2];
+      sump = allreduce[3];
+
+      if (a != 0.0) a = sum / a;
+      if (ap != 0.0) ap = sump / ap;
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          uind[i][j] = uind[i][j] + a*conj[i][j];
+          uinp[i][j] = uinp[i][j] + ap*conjp[i][j];
+          rsd[i][j] = rsd[i][j] - a*vec[i][j];
+          rsdp[i][j] = rsdp[i][j] - ap*vecp[i][j];
+          zrsd[i][j] = rsd[i][j];
+          zrsdp[i][j] = rsdp[i][j];
+        }
+      }
+
+      if (pcgprec) {
+        cfstyle = RSD;
+        comm->forward_comm(this);
+        uscale0b(APPLY,rsd,rsdp,zrsd,zrsdp);
+        crstyle = ZRSD;
+        comm->reverse_comm(this);
+      }
+
+      b = 0.0;
+      bp = 0.0;
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          b += rsd[i][j]*zrsd[i][j];
+          bp += rsdp[i][j]*zrsdp[i][j];
+        }
+      }
+
+      reduce[0] = b;
+      reduce[1] = bp;
+      MPI_Allreduce(reduce,allreduce,4,MPI_DOUBLE,MPI_SUM,world);
+      b = allreduce[0];
+      bp = allreduce[1];
+
+      if (sum != 0.0) b /= sum;
+      if (sump != 0.0) bp /= sump;
+
+      epsd = 0.0;
+      epsp = 0.0;
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          conj[i][j] = zrsd[i][j] + b*conj[i][j];
+          conjp[i][j] = zrsdp[i][j] + bp*conjp[i][j];
+          epsd += rsd[i][j]*rsd[i][j];
+          epsp += rsdp[i][j]*rsdp[i][j];
+        }
+      }
+
+      reduce[0] = epsd;
+      reduce[1] = epsp;
+      MPI_Allreduce(reduce,allreduce,4,MPI_DOUBLE,MPI_SUM,world);
+      epsd = allreduce[0];
+      epsp = allreduce[1];
+
+      // check the convergence of the mutual induced dipoles
+
+      epsold = eps;
+      eps = MAX(epsd,epsp);
+      eps = DEBYE * sqrt(eps/atom->natoms);
+
+      if (eps < poleps) done = true;
+      if (eps > epsold) done = true;
+      if (iter >= politer) done = true;
+
+      //  apply a "peek" iteration to the mutual induced dipoles
+
+      if (done) {
+        for (i = 0; i < nlocal; i++) {
+          term = pcgpeek * poli[i];
+          for (j = 0; j < 3; j++) {
+            uind[i][j] += term*rsd[i][j];
+            uinp[i][j] += term*rsdp[i][j];
+          }
+        }
+      }
+    }
+
+    // if (comm->me == 0) printf("CG iteration count = %d\n",iter);
+
+    // terminate the calculation if dipoles failed to converge
+    // NOTE: could make this an error
+
+    if (iter >= maxiter || eps > epsold)
+      if (comm->me == 0)
+        error->warning(FLERR,"AMOEBA induced dipoles did not converge");
+  }
+
+  // update the lists of previous induced dipole values
+  // shift previous m values up to m+1, add new values at m = 0
+  // only when preconditioner is used
+
+  if (use_pred) {
+    double ***udalt = fixudalt->tstore;
+    double ***upalt = fixupalt->tstore;
+
+    nualt = MIN(nualt+1,maxualt);
+    for (i = 0; i < nlocal; i++) {
+      for (j = 0; j < 3; j++) {
+        for (m = nualt-1; m > 0; m--) {
+          udalt[i][m][j] = udalt[i][m-1][j];
+          upalt[i][m][j] = upalt[i][m-1][j];
+        }
+        udalt[i][0][j] = uind[i][j];
+        upalt[i][0][j] = uinp[i][j];
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   ulspred = induced dipole prediction coeffs
+
+   ulspred uses standard extrapolation or a least squares fit
+   to set coefficients of an induced dipole predictor polynomial
+   literature references:
+
+   J. Kolafa, "Time-Reversible Always Stable Predictor-Corrector
+   Method for Molecular Dynamics of Polarizable Molecules", Journal
+   of Computational Chemistry, 25, 335-342 (2004)
+
+   W. Wang and R. D. Skeel, "Fast Evaluation of Polarizable Forces",
+   Journal of Chemical Physics, 123, 164107 (2005)
+------------------------------------------------------------------------- */
+
+void PairAmoeba::ulspred()
+{
+  int i,j,k,m;
+  double coeff,udk,upk;
+  double amax,apmax;
+
+  // set the Gear predictor binomial coefficients
+
+  if (polpred == GEAR) {
+    for (i = 0; i < nualt; i++) {
+      coeff = gear[i];
+      bpred[i] = coeff;
+      bpredp[i] = coeff;
+      bpreds[i] = coeff;
+      bpredps[i] = coeff;
+    }
+
+  // set always stable predictor-corrector (ASPC) coefficients
+
+  } else if (polpred == ASPC) {
+    for (i = 0; i < nualt; i++) {
+      coeff = aspc[i];
+      bpred[i] = coeff;
+      bpredp[i] = coeff;
+      bpreds[i] = coeff;
+      bpredps[i] = coeff;
+    }
+
+  // derive normal equations corresponding to least squares fit
+
+  } else if (polpred == LSQR) {
+    double ***udalt = fixudalt->tstore;
+    double ***upalt = fixupalt->tstore;
+
+    for (k = 0; k < nualt; k++) {
+      b_ualt[k] = 0.0;
+      bp_ualt[k] = 0.0;
+      for (m = k; m < nualt; m++) {
+        c_ualt[k][m] = 0.0;
+        cp_ualt[k][m] = 0.0;
+      }
+    }
+
+    int nlocal = atom->nlocal;
+    for (i = 0; i < nlocal; i++) {
+      for (j = 0; j < 3; j++) {
+        for (k = 0; k < nualt; k++) {
+          udk = udalt[i][k][j];
+          upk = upalt[i][k][j];
+          for (m = k; m < nualt; m++) {
+            c_ualt[k][m] += udk*udalt[i][m][j];
+            cp_ualt[k][m] += upk*upalt[i][m][j];
+          }
+        }
+      }
+    }
+
+    i = 0;
+    for (k = 1; k < nualt; k++) {
+      b_ualt[k-1] = c_ualt[0][k];
+      bp_ualt[k-1] = cp_ualt[0][k];
+      for (m = k; m < nualt; m++) {
+        a_ualt[i] = c_ualt[k][m];
+        ap_ualt[i] = cp_ualt[k][m];
+        i++;
+      }
+    }
+
+    // check for nonzero coefficients and solve normal equations
+
+    k = nualt - 1;
+    amax = 0.0;
+    apmax = 0.0;
+    for (i = 0; i < k*(k+1)/2; i++) {
+      amax = MAX(amax,a_ualt[i]);
+      apmax = MAX(apmax,ap_ualt[i]);
+    }
+    if (amax != 0.0) cholesky(nualt-1,a_ualt,b_ualt);
+    if (apmax != 0.0) cholesky(nualt-1,ap_ualt,bp_ualt);
+
+    // transfer the final solution to the coefficient vector
+
+    for (k = 0; k < nualt-1; k++) {
+      bpred[k] = b_ualt[k];
+      bpredp[k] = bp_ualt[k];
+      bpreds[k] = b_ualt[k];
+      bpredps[k] = bp_ualt[k];
+    }
+    bpred[nualt-1] = 0.0;
+    bpredp[nualt-1] = 0.0;
+    bpreds[nualt-1] = 0.0;
+    bpredps[nualt-1] = 0.0;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   ufield0c = mutual induction via Ewald sum
+   ufield0c computes the mutual electrostatic field due to
+   induced dipole moments via Ewald summation
+------------------------------------------------------------------------- */
+
+void PairAmoeba::ufield0c(double **field, double **fieldp)
+{
+  int i,j;
+  double term;
+
+  // zero field,fieldp for owned and ghost atoms
+
+  int nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+
+  for (i = 0; i < nall; i++) {
+    for (j = 0; j < 3; j++) {
+      field[i][j] = 0.0;
+      fieldp[i][j] = 0.0;
+    }
+  }
+
+  // get the reciprocal space part of the mutual field
+
+  if (polar_kspace_flag) umutual1(field,fieldp);
+
+  // get the real space portion of the mutual field
+
+  if (polar_rspace_flag) umutual2b(field,fieldp);
+
+  // add the self-energy portion of the mutual field
+
+  term = (4.0/3.0) * aewald*aewald*aewald / MY_PIS;
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      field[i][j] += term*uind[i][j];
+      fieldp[i][j] += term*uinp[i][j];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   uscale0b = dipole preconditioner via neigh list
+   uscale0b builds and applies a preconditioner for the conjugate
+   gradient induced dipole solver using a neighbor pair list
+------------------------------------------------------------------------- */
+
+void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
+                          double **zrsd, double **zrsdp)
+{
+  int i,j,itype,jtype,iclass,jclass,igroup,jgroup;
+  int ii,jj;
+  double xi,yi,zi;
+  double xr,yr,zr;
+  double r,r2,rr3,rr5;
+  double pdi,pti;
+  double polmin;
+  double poli,polik;
+  double alphai,alphak;
+  double damp,expdamp;
+  double pgamma;
+  double scale3,scale5;
+  double m1,m2,m3;
+  double m4,m5,m6;
+  double factor_uscale,factor_wscale;
+  double dmpik[5];
+
+  // owned atoms
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+
+  // neighbor list info
+
+  int inum,jnum;
+  int *ilist,*jlist;
+  double *pclist;
+
+  inum = list->inum;
+  ilist = list->ilist;
+
+  // ------------------------------------------------
+  // apply the preconditioning matrix to the current residual
+  // ------------------------------------------------
+
+  if (mode == APPLY) {
+
+    // use diagonal preconditioner elements as first approximation
+
+    polmin = 0.00000001;
+    for (i = 0; i < nlocal; i++) {
+      itype = amtype[i];
+      poli = udiag * MAX(polmin,polarity[itype]);
+      for (j = 0; j < 3; j++) {
+        zrsd[i][j] = poli * rsd[i][j];
+        zrsdp[i][j] = poli * rsdp[i][j];
+      }
+    }
+
+    // zero zrsd,zrsdp for ghost atoms only
+
+    for (i = nlocal; i < nall; i++) {
+      for (j = 0; j < 3; j++) {
+        zrsd[i][j] = 0.0;
+        zrsdp[i][j] = 0.0;
+      }
+    }
+
+    // use the off-diagonal preconditioner elements in second phase
+
+    for (ii = 0; ii < inum; ii++) {
+      i = ilist[ii];
+      jlist = firstneigh_precond[i];
+      jnum = numneigh_precond[i];
+      pclist = firstneigh_pcpc[i];
+
+      for (jj = 0; jj < jnum; jj++) {
+        j = jlist[jj];
+        j &= NEIGHMASK15;
+
+        m1 = pclist[0];
+        m2 = pclist[1];
+        m3 = pclist[2];
+        m4 = pclist[3];
+        m5 = pclist[4];
+        m6 = pclist[5];
+
+        zrsd[i][0] += m1*rsd[j][0] + m2*rsd[j][1] + m3*rsd[j][2];
+        zrsd[i][1] += m2*rsd[j][0] + m4*rsd[j][1] + m5*rsd[j][2];
+        zrsd[i][2] += m3*rsd[j][0] + m5*rsd[j][1] + m6*rsd[j][2];
+        zrsd[j][0] += m1*rsd[i][0] + m2*rsd[i][1] + m3*rsd[i][2];
+        zrsd[j][1] += m2*rsd[i][0] + m4*rsd[i][1] + m5*rsd[i][2];
+        zrsd[j][2] += m3*rsd[i][0] + m5*rsd[i][1] + m6*rsd[i][2];
+        zrsdp[i][0] += m1*rsdp[j][0] + m2*rsdp[j][1] + m3*rsdp[j][2];
+        zrsdp[i][1] += m2*rsdp[j][0] + m4*rsdp[j][1] + m5*rsdp[j][2];
+        zrsdp[i][2] += m3*rsdp[j][0] + m5*rsdp[j][1] + m6*rsdp[j][2];
+        zrsdp[j][0] += m1*rsdp[i][0] + m2*rsdp[i][1] + m3*rsdp[i][2];
+        zrsdp[j][1] += m2*rsdp[i][0] + m4*rsdp[i][1] + m5*rsdp[i][2];
+        zrsdp[j][2] += m3*rsdp[i][0] + m5*rsdp[i][1] + m6*rsdp[i][2];
+
+        pclist += 6;
+      }
+    }
+
+    return;
+  }
+
+  // ------------------------------------------------
+  // build the off-diagonal elements of preconditioning matrix
+  // ------------------------------------------------
+
+  dpage_pcpc->reset();
+
+  // determine the off-diagonal elements of the preconditioner
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    igroup = amgroup[i];
+
+    jlist = firstneigh_precond[i];
+    jnum = numneigh_precond[i];
+
+    xi = x[i][0];
+    yi = x[i][1];
+    zi = x[i][2];
+
+    poli = polarity[itype];
+    if (amoeba) {
+      pdi = pdamp[itype];
+      pti = thole[itype];
+    } else {
+      alphai = palpha[iclass];
+    }
+
+    // evaluate all sites in induce neigh list, no cutoff
+    // store results in plist for re-use in APPLY
+
+    pclist = dpage_pcpc->get(6*jnum);
+    firstneigh_pcpc[i] = pclist;
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_wscale = special_polar_wscale[sbmask15(j)];
+      j &= NEIGHMASK15;
+
+      xr = x[j][0] - xi;
+      yr = x[j][1] - yi;
+      zr = x[j][2] - zi;
+      r2 = xr*xr + yr* yr + zr*zr;
+      r = sqrt(r2);
+
+      jtype = amtype[j];
+      jclass = amtype2class[jtype];
+      jgroup = amgroup[j];
+
+      if (igroup == jgroup) factor_uscale = polar_uscale;
+      else factor_uscale = 1.0;
+
+      if (amoeba) {
+        scale3 = factor_uscale;
+        scale5 = factor_uscale;
+        damp = pdi * pdamp[jtype];
+        if (damp != 0.0) {
+          pgamma = MIN(pti,thole[jtype]);
+          damp = -pgamma * cube(r/damp);
+          if (damp > -50.0) {
+            expdamp = exp(damp);
+            scale3 *= 1.0 - expdamp;
+            scale5 *= 1.0 - expdamp*(1.0-damp);
+          }
+        }
+      } else {
+        alphak = palpha[jclass];
+        dampmut(r,alphai,alphak,dmpik);
+        scale3 = factor_wscale * dmpik[2];
+        scale5 = factor_wscale * dmpik[4];
+      }
+
+      polik = poli * polarity[jtype];
+      rr3 = scale3 * polik / (r*r2);
+      rr5 = 3.0 * scale5 * polik / (r*r2*r2);
+
+      pclist[0] = rr5*xr*xr - rr3;
+      pclist[1] = rr5*xr*yr;
+      pclist[2] = rr5*xr*zr;
+      pclist[3] = rr5*yr*yr - rr3;
+      pclist[4] = rr5*yr*zr;
+      pclist[5] = rr5*zr*zr - rr3;
+      pclist += 6;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   dfield0c =  direct induction via Ewald sum
+   dfield0c computes the mutual electrostatic field due to
+   permanent multipole moments via Ewald summation
+------------------------------------------------------------------------- */
+
+void PairAmoeba::dfield0c(double **field, double **fieldp)
+{
+  int i,j;
+  double term;
+
+  // zero out field,fieldp for owned and ghost atoms
+
+  int nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+
+  for (i = 0; i < nall; i++) {
+    for (j = 0; j < 3; j++) {
+      field[i][j] = 0.0;
+      fieldp[i][j] = 0.0;
+    }
+  }
+
+  // get the reciprocal space part of the permanent field
+
+  if (polar_kspace_flag) udirect1(field);
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      fieldp[i][j] = field[i][j];
+    }
+  }
+
+  // get the real space portion of the permanent field
+
+  if (polar_rspace_flag) udirect2b(field,fieldp);
+
+  // get the self-energy portion of the permanent field
+
+  term = (4.0/3.0) * aewald*aewald*aewald / MY_PIS;
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      field[i][j] += term*rpole[i][j+1];
+      fieldp[i][j] += term*rpole[i][j+1];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   umutual1 = Ewald recip mutual induced field
+   umutual1 computes the reciprocal space contribution of the
+   induced atomic dipole moments to the field
+------------------------------------------------------------------------- */
+
+void PairAmoeba::umutual1(double **field, double **fieldp)
+{
+  int i,j,k,m,n;
+  int nxlo,nxhi,nylo,nyhi,nzlo,nzhi;
+  double term;
+  double a[3][3];  // indices not flipped vs Fortran
+
+  // return if the Ewald coefficient is zero
+
+  if (aewald < 1.0e-6) return;
+
+  // convert Cartesian dipoles to fractional coordinates
+
+  for (j = 0; j < 3; j++) {
+    a[0][j] = nfft1 * recip[0][j];
+    a[1][j] = nfft2 * recip[1][j];
+    a[2][j] = nfft3 * recip[2][j];
+  }
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      fuind[i][j] = a[j][0]*uind[i][0] + a[j][1]*uind[i][1] + a[j][2]*uind[i][2];
+      fuinp[i][j] = a[j][0]*uinp[i][0] + a[j][1]*uinp[i][1] + a[j][2]*uinp[i][2];
+    }
+  }
+
+  // gridpre = my portion of 4d grid in brick decomp w/ ghost values
+
+  double ****gridpre = (double ****) ic_kspace->zero();
+
+  // map 2 values to grid
+
+  grid_uind(fuind,fuinp,gridpre);
+
+  // pre-convolution operations including forward FFT
+  // gridfft = my portion of complex 3d grid in FFT decomposition
+
+  double *gridfft = ic_kspace->pre_convolution();
+
+  // ---------------------
+  // convolution operation
+  // ---------------------
+
+  nxlo = ic_kspace->nxlo_fft;
+  nxhi = ic_kspace->nxhi_fft;
+  nylo = ic_kspace->nylo_fft;
+  nyhi = ic_kspace->nyhi_fft;
+  nzlo = ic_kspace->nzlo_fft;
+  nzhi = ic_kspace->nzhi_fft;
+
+  // use qfac values stored in udirect1()
+
+  m = n = 0;
+  for (k = nzlo; k <= nzhi; k++) {
+    for (j = nylo; j <= nyhi; j++) {
+      for (i = nxlo; i <= nxhi; i++) {
+        term = qfac[m++];
+        gridfft[n] *= term;
+        gridfft[n+1] *= term;
+        n += 2;
+      }
+    }
+  }
+
+  // post-convolution operations including backward FFT
+  // gridppost = my portion of 4d grid in brick decomp w/ ghost values
+
+  double ****gridpost = (double ****) ic_kspace->post_convolution();
+
+  // get potential
+
+  fphi_uind(gridpost,fdip_phi1,fdip_phi2,fdip_sum_phi);
+
+  // store fractional reciprocal potentials for OPT method
+
+  if (poltyp == OPT) {
+    for (i = 0; i < nlocal; i++) {
+      for (j = 0; j < 10; j++) {
+        fopt[i][optlevel][j] = fdip_phi1[i][j];
+        foptp[i][optlevel][j] = fdip_phi2[i][j];
+      }
+    }
+  }
+
+  // convert the dipole fields from fractional to Cartesian
+
+  for (i = 0; i < 3; i++) {
+    a[0][i] = nfft1 * recip[0][i];
+    a[1][i] = nfft2 * recip[1][i];
+    a[2][i] = nfft3 * recip[2][i];
+  }
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      dipfield1[i][j] = a[j][0]*fdip_phi1[i][1] +
+        a[j][1]*fdip_phi1[i][2] + a[j][2]*fdip_phi1[i][3];
+      dipfield2[i][j] = a[j][0]*fdip_phi2[i][1] +
+        a[j][1]*fdip_phi2[i][2] + a[j][2]*fdip_phi2[i][3];
+    }
+  }
+
+  // increment the field at each multipole site
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      field[i][j] -= dipfield1[i][j];
+      fieldp[i][j] -= dipfield2[i][j];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   umutual2b = Ewald real mutual field via list
+   umutual2b computes the real space contribution of the induced
+     atomic dipole moments to the field via a neighbor list
+------------------------------------------------------------------------- */
+
+void PairAmoeba::umutual2b(double **field, double **fieldp)
+{
+  int i,j,m,ii,jj,jnum;
+  double fid[3],fkd[3];
+  double fip[3],fkp[3];
+  double *uindi,*uindj,*uinpi,*uinpj;
+
+  // neigh list
+
+  int inum = list->inum;
+  int *ilist = list->ilist;
+  int *jlist;
+  double *tdipdip;
+
+  // loop over owned atoms and neighs
+  // compute field terms for each pairwise interaction
+  // using tdipdip values stored by udirect2b()
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    uindi = uind[i];
+    uinpi = uinp[i];
+    jlist = firstneigh_dipole[i];
+    tdipdip = firstneigh_dipdip[i];
+    jnum = numneigh_dipole[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      uindj = uind[j];
+      uinpj = uinp[j];
+
+      fid[0] = tdipdip[0]*uindj[0] + tdipdip[1]*uindj[1] + tdipdip[2]*uindj[2];
+      fid[1] = tdipdip[1]*uindj[0] + tdipdip[3]*uindj[1] + tdipdip[4]*uindj[2];
+      fid[2] = tdipdip[2]*uindj[0] + tdipdip[4]*uindj[1] + tdipdip[5]*uindj[2];
+
+      fkd[0] = tdipdip[0]*uindi[0] + tdipdip[1]*uindi[1] + tdipdip[2]*uindi[2];
+      fkd[1] = tdipdip[1]*uindi[0] + tdipdip[3]*uindi[1] + tdipdip[4]*uindi[2];
+      fkd[2] = tdipdip[2]*uindi[0] + tdipdip[4]*uindi[1] + tdipdip[5]*uindi[2];
+
+      fip[0] = tdipdip[0]*uinpj[0] + tdipdip[1]*uinpj[1] + tdipdip[2]*uinpj[2];
+      fip[1] = tdipdip[1]*uinpj[0] + tdipdip[3]*uinpj[1] + tdipdip[4]*uinpj[2];
+      fip[2] = tdipdip[2]*uinpj[0] + tdipdip[4]*uinpj[1] + tdipdip[5]*uinpj[2];
+
+      fkp[0] = tdipdip[0]*uinpi[0] + tdipdip[1]*uinpi[1] + tdipdip[2]*uinpi[2];
+      fkp[1] = tdipdip[1]*uinpi[0] + tdipdip[3]*uinpi[1] + tdipdip[4]*uinpi[2];
+      fkp[2] = tdipdip[2]*uinpi[0] + tdipdip[4]*uinpi[1] + tdipdip[5]*uinpi[2];
+
+      tdipdip += 6;
+
+      // increment the field at each site due to this interaction
+
+      for (m = 0; m < 3; m++) {
+        field[i][m] += fid[m];
+        field[j][m] += fkd[m];
+        fieldp[i][m] += fip[m];
+        fieldp[j][m] += fkp[m];
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   udirect1 = Ewald recip direct induced field
+   udirect1 computes the reciprocal space contribution of the
+   permanent atomic multipole moments to the field
+   since corresponding values in empole and epolar are different
+------------------------------------------------------------------------- */
+
+void PairAmoeba::udirect1(double **field)
+{
+  int i,j,k,m,n;
+  int nhalf1,nhalf2,nhalf3;
+  int nxlo,nxhi,nylo,nyhi,nzlo,nzhi;
+  double r1,r2,r3;
+  double h1,h2,h3;
+  double volterm,denom;
+  double hsq,expterm;
+  double term,pterm;
+
+  // return if the Ewald coefficient is zero
+
+  if (aewald < 1.0e-6) return;
+
+  pterm = (MY_PI/aewald) * (MY_PI/aewald);
+  double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
+  volterm = MY_PI * volbox;
+
+  // FFT moduli pre-computations
+  // set igrid for each atom and its B-spline coeffs
+
+  nfft1 = i_kspace->nx;
+  nfft2 = i_kspace->ny;
+  nfft3 = i_kspace->nz;
+  bsorder = i_kspace->order;
+
+  moduli();
+  bspline_fill();
+
+  // copy the multipole moments into local storage areas
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    cmp[i][0] = rpole[i][0];
+    cmp[i][1] = rpole[i][1];
+    cmp[i][2] = rpole[i][2];
+    cmp[i][3] = rpole[i][3];
+    cmp[i][4] = rpole[i][4];
+    cmp[i][5] = rpole[i][8];
+    cmp[i][6] = rpole[i][12];
+    cmp[i][7] = 2.0 * rpole[i][5];
+    cmp[i][8] = 2.0 * rpole[i][6];
+    cmp[i][9] = 2.0 * rpole[i][9];
+  }
+
+  // convert Cartesian multipoles to fractional coordinates
+
+  cmp_to_fmp(cmp,fmp);
+
+  // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+  // zeroed by setup()
+
+  double ***gridpre = (double ***) i_kspace->zero();
+
+  // map multipole moments to grid
+
+  grid_mpole(fmp,gridpre);
+
+  // pre-convolution operations including forward FFT
+  // gridfft = my 1d portion of complex 3d grid in FFT decomp
+
+  double *gridfft = i_kspace->pre_convolution();
+
+  // ---------------------
+  // convolution operation
+  // ---------------------
+
+  nhalf1 = (nfft1+1) / 2;
+  nhalf2 = (nfft2+1) / 2;
+  nhalf3 = (nfft3+1) / 2;
+
+  nxlo = i_kspace->nxlo_fft;
+  nxhi = i_kspace->nxhi_fft;
+  nylo = i_kspace->nylo_fft;
+  nyhi = i_kspace->nyhi_fft;
+  nzlo = i_kspace->nzlo_fft;
+  nzhi = i_kspace->nzhi_fft;
+
+  m = n = 0;
+  for (k = nzlo; k <= nzhi; k++) {
+    for (j = nylo; j <= nyhi; j++) {
+      for (i = nxlo; i <= nxhi; i++) {
+        r1 = (i >= nhalf1) ? i-nfft1 : i;
+        r2 = (j >= nhalf2) ? j-nfft2 : j;
+        r3 = (k >= nhalf3) ? k-nfft3 : k;
+        h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+        h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+        h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+        hsq = h1*h1 + h2*h2 + h3*h3;
+        term = -pterm * hsq;
+        expterm = 0.0;
+        if (term > -50.0 && hsq != 0.0) {
+          denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
+          expterm = exp(term) / denom;
+        }
+        qfac[m++] = expterm;
+        gridfft[n] *= expterm;
+        gridfft[n+1] *= expterm;
+        n += 2;
+      }
+    }
+  }
+
+  // post-convolution operations including backward FFT
+  // gridppost = my portion of 3d grid in brick decomp w/ ghost values
+
+  double ***gridpost = (double ***) i_kspace->post_convolution();
+
+  // get potential
+
+  fphi_mpole(gridpost,fphi);
+
+  // convert the field from fractional to Cartesian
+
+  fphi_to_cphi(fphi,cphi);
+
+  // increment the field at each multipole site
+
+  for (i = 0; i < nlocal; i++) {
+    field[i][0] -= cphi[i][1];
+    field[i][1] -= cphi[i][2];
+    field[i][2] -= cphi[i][3];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   udirect2b = Ewald real direct field via list
+   udirect2b computes the real space contribution of the permanent
+   atomic multipole moments to the field via a neighbor list
+------------------------------------------------------------------------- */
+
+void PairAmoeba::udirect2b(double **field, double **fieldp)
+{
+  int i,j,m,n,ii,jj,jextra,ndip,itype,jtype,iclass,jclass,igroup,jgroup;
+  double xr,yr,zr,r,r2;
+  double rr1,rr2,rr3;
+  double rr5,rr7;
+  double rr3i,rr5i,rr7i;
+  double rr3k,rr5k,rr7k;
+  double rr3ik,rr5ik;
+  double bfac,exp2a;
+  double ci,dix,diy,diz;
+  double qixx,qiyy,qizz;
+  double qixy,qixz,qiyz;
+  double ck,dkx,dky,dkz;
+  double qkxx,qkyy,qkzz;
+  double qkxy,qkxz,qkyz;
+  double dir,dkr;
+  double qix,qiy,qiz,qir;
+  double qkx,qky,qkz,qkr;
+  double corei,corek;
+  double vali,valk;
+  double alphai,alphak;
+  double ralpha,aefac;
+  double aesq2,aesq2n;
+  double pdi,pti,ddi;
+  double pgamma;
+  double damp,expdamp;
+  double scale3,scale5;
+  double scale7,scalek;
+  double bn[4],bcn[3];
+  double fid[3],fkd[3];
+  double fip[3],fkp[3];
+  double dmpi[7],dmpk[7];
+  double dmpik[5];
+  double factor_dscale,factor_pscale,factor_uscale,factor_wscale;
+
+  int inum,jnum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  // owned atoms
+
+  double **x = atom->x;
+  double *pval = atom->dvector[index_pval];
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  aesq2 = 2.0 * aewald * aewald;
+  aesq2n = 0.0;
+  if (aewald > 0.0) aesq2n = 1.0 / (MY_PIS*aewald);
+
+  // rebuild dipole-dipole pair list and store pairwise dipole matrices
+  // done one atom at a time in real-space double loop over atoms & neighs
+
+  int *neighptr;
+  double *tdipdip;
+
+  // compute the real space portion of the Ewald summation
+
+  ipage_dipole->reset();
+  dpage_dipdip->reset();
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    igroup = amgroup[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    n = ndip = 0;
+    neighptr = ipage_dipole->vget();
+    tdipdip = dpage_dipdip->vget();
+
+    ci = rpole[i][0];
+    dix = rpole[i][1];
+    diy = rpole[i][2];
+    diz = rpole[i][3];
+    qixx = rpole[i][4];
+    qixy = rpole[i][5];
+    qixz = rpole[i][6];
+    qiyy = rpole[i][8];
+    qiyz = rpole[i][9];
+    qizz = rpole[i][12];
+    if (amoeba) {
+      pdi = pdamp[itype];
+      pti = thole[itype];
+      ddi = dirdamp[itype];
+    } else {
+      corei = pcore[iclass];
+      alphai = palpha[iclass];
+      vali = pval[i];
+    }
+
+    // evaluate all sites within the cutoff distance
+
+    for (jj = 0; jj < jnum; jj++) {
+      jextra = jlist[jj];
+      j = jextra & NEIGHMASK15;
+
+      xr = x[j][0] - x[i][0];
+      yr = x[j][1] - x[i][1];
+      zr = x[j][2] - x[i][2];
+      r2 = xr*xr + yr* yr + zr*zr;
+      if (r2 > off2) continue;
+
+      jtype = amtype[j];
+      jclass = amtype2class[jtype];
+      jgroup = amgroup[j];
+
+      if (amoeba) {
+        factor_wscale = special_polar_wscale[sbmask15(jextra)];
+        if (igroup == jgroup) {
+          factor_pscale = special_polar_piscale[sbmask15(jextra)];
+          factor_dscale = polar_dscale;
+          factor_uscale = polar_uscale;
+        } else {
+          factor_pscale = special_polar_pscale[sbmask15(jextra)];
+          factor_dscale = factor_uscale = 1.0;
+        }
+
+      } else {
+        factor_wscale = special_polar_wscale[sbmask15(jextra)];
+        if (igroup == jgroup) {
+          factor_dscale = factor_pscale = special_polar_piscale[sbmask15(jextra)];
+          factor_uscale = polar_uscale;
+        } else {
+          factor_dscale = factor_pscale = special_polar_pscale[sbmask15(jextra)];
+          factor_uscale = 1.0;
+        }
+      }
+
+      r = sqrt(r2);
+      rr1 = 1.0 / r;
+      rr2 = rr1 * rr1;
+      rr3 = rr2 * rr1;
+      rr5 = 3.0 * rr2 * rr3;
+      rr7 = 5.0 * rr2 * rr5;
+      ck = rpole[j][0];
+      dkx = rpole[j][1];
+      dky = rpole[j][2];
+      dkz = rpole[j][3];
+      qkxx = rpole[j][4];
+      qkxy = rpole[j][5];
+      qkxz = rpole[j][6];
+      qkyy = rpole[j][8];
+      qkyz = rpole[j][9];
+      qkzz = rpole[j][12];
+
+      // intermediates involving moments and separation distance
+
+      dir = dix*xr + diy*yr + diz*zr;
+      qix = qixx*xr + qixy*yr + qixz*zr;
+      qiy = qixy*xr + qiyy*yr + qiyz*zr;
+      qiz = qixz*xr + qiyz*yr + qizz*zr;
+      qir = qix*xr + qiy*yr + qiz*zr;
+      dkr = dkx*xr + dky*yr + dkz*zr;
+      qkx = qkxx*xr + qkxy*yr + qkxz*zr;
+      qky = qkxy*xr + qkyy*yr + qkyz*zr;
+      qkz = qkxz*xr + qkyz*yr + qkzz*zr;
+      qkr = qkx*xr + qky*yr + qkz*zr;
+
+      // calculate the real space Ewald error function terms
+
+      ralpha = aewald * r;
+      bn[0] = erfc(ralpha) * rr1;
+      exp2a = exp(-ralpha*ralpha);
+      aefac = aesq2n;
+      for (m = 1; m <= 3; m++) {
+        bfac = m+m-1;
+        aefac = aesq2 * aefac;
+        bn[m] = (bfac*bn[m-1]+aefac*exp2a) * rr2;
+      }
+
+      // find the field components for Thole polarization damping
+
+      if (amoeba) {
+        scale3 = 1.0;
+        scale5 = 1.0;
+        scale7 = 1.0;
+        damp = pdi * pdamp[jtype];
+        if (damp != 0.0) {
+          pgamma = MIN(ddi,dirdamp[jtype]);
+          if (pgamma != 0.0) {
+            damp = pgamma * pow(r/damp,1.5);
+            if (damp < 50.0) {
+              expdamp = exp(-damp) ;
+              scale3 = 1.0 - expdamp ;
+              scale5 = 1.0 - expdamp*(1.0+0.5*damp);
+              scale7 = 1.0 - expdamp*(1.0+0.65*damp + 0.15*damp*damp);
+            }
+          } else {
+            pgamma = MIN(pti,thole[jtype]);
+            damp = pgamma * cube(r/damp);
+            if (damp < 50.0) {
+              expdamp = exp(-damp);
+              scale3 = 1.0 - expdamp;
+              scale5 = 1.0 - expdamp*(1.0+damp);
+              scale7 = 1.0 - expdamp*(1.0+damp + 0.6*damp*damp);
+            }
+          }
+        }
+
+        scalek = factor_dscale;
+        bcn[0] = bn[1] - (1.0-scalek*scale3)*rr3;
+        bcn[1] = bn[2] - (1.0-scalek*scale5)*rr5;
+        bcn[2] = bn[3] - (1.0-scalek*scale7)*rr7;
+        fid[0] = -xr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) -
+          bcn[0]*dkx + 2.0*bcn[1]*qkx;
+        fid[1] = -yr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) -
+          bcn[0]*dky + 2.0*bcn[1]*qky;
+        fid[2] = -zr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) -
+          bcn[0]*dkz + 2.0*bcn[1]*qkz;
+        fkd[0] = xr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) -
+          bcn[0]*dix - 2.0*bcn[1]*qix;
+        fkd[1] = yr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) -
+          bcn[0]*diy - 2.0*bcn[1]*qiy;
+        fkd[2] = zr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) -
+          bcn[0]*diz - 2.0*bcn[1]*qiz;
+
+        scalek = factor_pscale;
+        bcn[0] = bn[1] - (1.0-scalek*scale3)*rr3;
+        bcn[1] = bn[2] - (1.0-scalek*scale5)*rr5;
+        bcn[2] = bn[3] - (1.0-scalek*scale7)*rr7;
+        fip[0] = -xr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) -
+          bcn[0]*dkx + 2.0*bcn[1]*qkx;
+        fip[1] = -yr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) -
+          bcn[0]*dky + 2.0*bcn[1]*qky;
+        fip[2] = -zr*(bcn[0]*ck-bcn[1]*dkr+bcn[2]*qkr) -
+          bcn[0]*dkz + 2.0*bcn[1]*qkz;
+        fkp[0] = xr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) -
+          bcn[0]*dix - 2.0*bcn[1]*qix;
+        fkp[1] = yr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) -
+          bcn[0]*diy - 2.0*bcn[1]*qiy;
+        fkp[2] = zr*(bcn[0]*ci+bcn[1]*dir+bcn[2]*qir) -
+          bcn[0]*diz - 2.0*bcn[1]*qiz;
+
+        // find terms needed later to compute mutual polarization
+
+        if (poltyp != DIRECT) {
+          scale3 = 1.0;
+          scale5 = 1.0;
+          damp = pdi * pdamp[jtype];
+          if (damp != 0.0) {
+            pgamma = MIN(pti,thole[jtype]);
+            damp = pgamma * cube(r/damp);
+            if (damp < 50.0) {
+              expdamp = exp(-damp);
+              scale3 = 1.0 - expdamp;
+              scale5 = 1.0 - expdamp*(1.0+damp);
+            }
+          }
+          scalek = factor_uscale;
+          bcn[0] = bn[1] - (1.0-scalek*scale3)*rr3;
+          bcn[1] = bn[2] - (1.0-scalek*scale5)*rr5;
+
+          neighptr[n++] = j;
+          tdipdip[ndip++] = -bcn[0] + bcn[1]*xr*xr;
+          tdipdip[ndip++] = bcn[1]*xr*yr;
+          tdipdip[ndip++] = bcn[1]*xr*zr;
+          tdipdip[ndip++] = -bcn[0] + bcn[1]*yr*yr;
+          tdipdip[ndip++] = bcn[1]*yr*zr;
+          tdipdip[ndip++] = -bcn[0] + bcn[1]*zr*zr;
+        }
+
+      // find the field components for charge penetration damping
+
+      } else {
+        corek = pcore[jclass];
+        alphak = palpha[jclass];
+        valk = pval[j];
+        dampdir(r,alphai,alphak,dmpi,dmpk);
+
+        scalek = factor_dscale;
+        rr3i = bn[1] - (1.0-scalek*dmpi[2])*rr3;
+        rr5i = bn[2] - (1.0-scalek*dmpi[4])*rr5;
+        rr7i = bn[3] - (1.0-scalek*dmpi[6])*rr7;
+        rr3k = bn[1] - (1.0-scalek*dmpk[2])*rr3;
+        rr5k = bn[2] - (1.0-scalek*dmpk[4])*rr5;
+        rr7k = bn[3] - (1.0-scalek*dmpk[6])*rr7;
+        rr3 = bn[1] - (1.0-scalek)*rr3;
+        fid[0] = -xr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
+          rr3k*dkx + 2.0*rr5k*qkx;
+        fid[1] = -yr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
+          rr3k*dky + 2.0*rr5k*qky;
+        fid[2] = -zr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
+          rr3k*dkz + 2.0*rr5k*qkz;
+        fkd[0] = xr*(rr3*corei + rr3i*vali + rr5i*dir + rr7i*qir) -
+          rr3i*dix - 2.0*rr5i*qix;
+        fkd[1] = yr*(rr3*corei + rr3i*vali + rr5i*dir + rr7i*qir) -
+          rr3i*diy - 2.0*rr5i*qiy;
+        fkd[2] = zr*(rr3*corei + rr3i*vali + rr5i*dir + rr7i*qir) -
+          rr3i*diz - 2.0*rr5i*qiz;
+
+        scalek = factor_pscale;
+        rr3 = rr2 * rr1;
+        rr3i = bn[1] - (1.0-scalek*dmpi[2])*rr3;
+        rr5i = bn[2] - (1.0-scalek*dmpi[4])*rr5;
+        rr7i = bn[3] - (1.0-scalek*dmpi[6])*rr7;
+        rr3k = bn[1] - (1.0-scalek*dmpk[2])*rr3;
+        rr5k = bn[2] - (1.0-scalek*dmpk[4])*rr5;
+        rr7k = bn[3] - (1.0-scalek*dmpk[6])*rr7;
+        rr3 = bn[1] - (1.0-scalek)*rr3;
+        fip[0] = -xr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
+          rr3k*dkx + 2.0*rr5k*qkx;
+        fip[1] = -yr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
+          rr3k*dky + 2.0*rr5k*qky;
+        fip[2] = -zr*(rr3*corek + rr3k*valk - rr5k*dkr + rr7k*qkr) -
+          rr3k*dkz + 2.0*rr5k*qkz;
+        fkp[0] = xr*(rr3*corei + rr3i*vali + rr5i*dir + rr7i*qir) -
+          rr3i*dix - 2.0*rr5i*qix;
+        fkp[1] = yr*(rr3*corei + rr3i*vali + rr5i*dir + rr7i*qir) -
+          rr3i*diy - 2.0*rr5i*qiy;
+        fkp[2] = zr*(rr3*corei + rr3i*vali + rr5i*dir + rr7i*qir) -
+          rr3i*diz - 2.0*rr5i*qiz;
+
+        // find terms needed later to compute mutual polarization
+
+        if (poltyp != DIRECT) {
+          dampmut(r,alphai,alphak,dmpik);
+          scalek = factor_wscale;
+          rr3 = rr2 * rr1;
+          rr3ik = bn[1] - (1.0-scalek*dmpik[2])*rr3;
+          rr5ik = bn[2] - (1.0-scalek*dmpik[4])*rr5;
+
+          neighptr[n++] = j;
+          tdipdip[ndip++] = -rr3ik + rr5ik*xr*xr;
+          tdipdip[ndip++] = rr5ik*xr*yr;
+          tdipdip[ndip++] = rr5ik*xr*zr;
+          tdipdip[ndip++] = -rr3ik + rr5ik*yr*yr;
+          tdipdip[ndip++] = rr5ik*yr*zr;
+          tdipdip[ndip++] = -rr3ik + rr5ik*zr*zr;
+        }
+      }
+
+      // increment the field at each site due to this interaction
+
+      for (m = 0; m < 3; m++) {
+        field[i][m] += fid[m];
+        field[j][m] += fkd[m];
+        fieldp[i][m] += fip[m];
+        fieldp[j][m] += fkp[m];
+      }
+    }
+
+    firstneigh_dipole[i] = neighptr;
+    firstneigh_dipdip[i] = tdipdip;
+    numneigh_dipole[i] = n;
+    ipage_dipole->vgot(n);
+    dpage_dipdip->vgot(ndip);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   dampmut = mutual field damping coefficents
+   dampmut generates coefficients for the mutual field damping
+   function for powers of the interatomic distance
+------------------------------------------------------------------------- */
+
+void PairAmoeba::dampmut(double r, double alphai, double alphak, double *dmpik)
+{
+  double termi,termk;
+  double termi2,termk2;
+  double alphai2,alphak2;
+  double eps,diff;
+  double expi,expk;
+  double dampi,dampk;
+  double dampi2,dampi3;
+  double dampi4,dampi5;
+  double dampk2,dampk3;
+
+  // compute tolerance and exponential damping factors
+
+  eps = 0.001;
+  diff = fabs(alphai-alphak);
+  dampi = alphai * r;
+  dampk = alphak * r;
+  expi = exp(-dampi);
+  expk = exp(-dampk);
+
+  // valence-valence charge penetration damping for Gordon f1 (HIPPO)
+
+  dampi2 = dampi * dampi;
+  dampi3 = dampi * dampi2;
+  if (diff < eps) {
+    dampi4 = dampi2 * dampi2;
+    dampi5 = dampi2 * dampi3;
+    dmpik[2] = 1.0 - (1.0 + dampi + 0.5*dampi2 +
+                      7.0*dampi3/48.0 + dampi4/48.0)*expi;
+    dmpik[4] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
+                      dampi4/24.0 + dampi5/144.0)*expi;
+  } else {
+    dampk2 = dampk * dampk;
+    dampk3 = dampk * dampk2;
+    alphai2 = alphai * alphai;
+    alphak2 = alphak * alphak;
+    termi = alphak2 / (alphak2-alphai2);
+    termk = alphai2 / (alphai2-alphak2);
+    termi2 = termi * termi;
+    termk2 = termk * termk;
+    dmpik[2] = 1.0 - termi2*(1.0+dampi+0.5*dampi2)*expi -
+      termk2*(1.0+dampk+0.5*dampk2)*expk -
+      2.0*termi2*termk*(1.0+dampi)*expi - 2.0*termk2*termi*(1.0+dampk)*expk;
+    dmpik[4] = 1.0 - termi2*(1.0+dampi+0.5*dampi2 + dampi3/6.0)*expi -
+      termk2*(1.0+dampk+0.5*dampk2 + dampk3/6.00)*expk -
+      2.0*termi2*termk *(1.0+dampi+dampi2/3.0)*expi -
+      2.0*termk2*termi *(1.0+dampk+dampk2/3.0)*expk;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   dampdir = direct field damping coefficents
+   dampdir generates coefficients for the direct field damping
+   function for powers of the interatomic distance
+------------------------------------------------------------------------- */
+
+void PairAmoeba::dampdir(double r, double alphai, double alphak,
+                         double *dmpi, double *dmpk)
+{
+  double eps,diff;
+  double expi,expk;
+  double dampi,dampk;
+  double dampi2,dampk2;
+  double dampi3,dampk3;
+  double dampi4,dampk4;
+
+  // compute tolerance and exponential damping factors
+
+  eps = 0.001;
+  diff = fabs(alphai-alphak);
+  dampi = alphai * r;
+  dampk = alphak * r;
+  expi = exp(-dampi);
+  expk = exp(-dampk);
+
+  // core-valence charge penetration damping for Gordon f1 (HIPPO)
+
+  dampi2 = dampi * dampi;
+  dampi3 = dampi * dampi2;
+  dampi4 = dampi2 * dampi2;
+  dmpi[2] = 1.0 - (1.0 + dampi + 0.5*dampi2)*expi;
+  dmpi[4] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0)*expi;
+  dmpi[6] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + dampi4/30.0)*expi;
+  if (diff < eps) {
+    dmpk[2] = dmpi[2];
+    dmpk[4] = dmpi[4];
+    dmpk[6] = dmpi[6];
+  } else {
+    dampk2 = dampk * dampk;
+    dampk3 = dampk * dampk2;
+    dampk4 = dampk2 * dampk2;
+    dmpk[2] = 1.0 - (1.0 + dampk + 0.5*dampk2)*expk;
+    dmpk[4] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0)*expk;
+    dmpk[6] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + dampk4/30.0)*expk;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   cholesky = modified Cholesky linear solver
+   cholesky uses a modified Cholesky method to solve the linear
+     system Ax = b, returning "x" in "b"; "A" is a real symmetric
+     positive definite matrix with its upper triangle (including the
+     diagonal) stored by rows
+   literature reference:
+     R. S. Martin, G. Peters and J. H. Wilkinson, "Symmetric
+     Decomposition of a Positive Definite Matrix", Numerische
+     Mathematik, 7, 362-383 (1965)
+------------------------------------------------------------------------- */
+
+void PairAmoeba::cholesky(int nvar, double *a, double *b)
+{
+  int i,j,k;
+  int ii,ij,ik,ki,kk;
+  int im,jk,jm;
+  double r,s,t;
+
+  // all code in this method is exact translation from Fortran version
+  // decrement pointers so can access vectors like Fortran does from 1:N
+
+  a--;
+  b--;
+
+  // Cholesky factorization to reduce A to (L)(D)(L transpose)
+  // L has a unit diagonal; store 1.0/D on the diagonal of A
+
+  ii = 1;
+  for (i = 1; i <= nvar; i++) {
+    im = i - 1;
+    if (i != 1) {
+      ij = i;
+      for (j = 1; j <= im; j++) {
+        r = a[ij];
+        if (j != 1) {
+          ik = i;
+          jk = j;
+          jm = j - 1;
+          for (k = 1; k <= jm; k++) {
+            r = r - a[ik]*a[jk];
+            ik = nvar - k + ik;
+            jk = nvar - k + jk;
+          }
+        }
+        a[ij] = r;
+        ij = nvar - j + ij;
+      }
+    }
+
+    r = a[ii];
+    if (i != 1) {
+      kk = 1;
+      ik = i;
+      for (k = 1; k <= im; k++) {
+        s = a[ik];
+        t = s * a[kk];
+        a[ik] = t;
+        r = r - s*t;
+        ik = nvar - k + ik;
+        kk = nvar - k + 1 + kk;
+      }
+    }
+
+    a[ii] = 1.0 / r;
+    ii = nvar - i + 1 + ii;
+  }
+
+  // solve linear equations; first solve Ly = b for y
+
+  for (i = 1; i <= nvar; i++) {
+    if (i != 1) {
+      ik = i;
+      im = i - 1;
+      r = b[i];
+      for (k = 1; k <= im; k++) {
+        r = r - b[k]*a[ik];
+        ik = nvar - k + ik;
+      }
+      b[i] = r;
+    }
+  }
+
+  // finally, solve (D)(L transpose)(x) = y for x
+
+  ii = nvar*(nvar+1)/2;
+  for (j = 1; j <= nvar; j++) {
+    i = nvar + 1 - j;
+    r = b[i] * a[ii];
+    if (j != 1) {
+      im = i + 1;
+      ki = ii + 1;
+      for (k = im; k <= nvar; k++) {
+        r = r - a[ki]*b[k];
+        ki = ki + 1;
+      }
+    }
+    b[i] = r;
+    ii = ii - j - 1;
+  }
+}
diff --git a/src/AMOEBA/amoeba_kspace.cpp b/src/AMOEBA/amoeba_kspace.cpp
new file mode 100644
index 0000000000..51b206b6d8
--- /dev/null
+++ b/src/AMOEBA/amoeba_kspace.cpp
@@ -0,0 +1,1239 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+
+#include "atom.h"
+#include "domain.h"
+#include "math_const.h"
+#include "math_special.h"
+#include "memory.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+using MathSpecial::powint;
+
+#define ANINT(x) ((x)>0 ? floor((x)+0.5) : ceil((x)-0.5))
+
+/* ----------------------------------------------------------------------
+   lattice = setup periodic boundary conditions
+   lattice stores the periodic box dimensions and sets angle
+   values to be used in computing fractional coordinates
+------------------------------------------------------------------------- */
+
+void PairAmoeba::lattice()
+{
+  recip[0][0] = recip[0][1] = recip[0][2] = 0.0;
+  recip[1][0] = recip[1][1] = recip[1][2] = 0.0;
+  recip[2][0] = recip[2][1] = recip[2][2] = 0.0;
+
+  double *h_inv = domain->h_inv;
+
+  recip[0][0] = h_inv[0];
+  recip[1][1] = h_inv[1];
+  recip[2][2] = h_inv[2];
+
+  if (domain->triclinic) {
+    recip[1][0] = h_inv[5];
+    recip[2][0] = h_inv[4];
+    recip[2][1] = h_inv[3];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   moduli = store the inverse DFT moduli
+   moduli sets the moduli of the inverse discrete Fourier transform of the B-splines
+------------------------------------------------------------------------- */
+
+void PairAmoeba::moduli()
+{
+  int i;
+
+  // perform dynamic allocation of local arrays
+
+  int maxfft = MAX(nfft1,nfft2);
+  maxfft = MAX(maxfft,nfft3);
+
+  double *array = new double[bsorder];
+  double *bsarray = new double[maxfft];
+
+  // compute and load the moduli values
+
+  double x = 0.0;
+  bspline(x,bsorder,array);
+
+  for (i = 0; i < maxfft; i++) bsarray[i] = 0.0;
+  for (i = 0; i < bsorder; i++) bsarray[i+1] = array[i];
+
+  dftmod(bsmod1,bsarray,nfft1,bsorder);
+  dftmod(bsmod2,bsarray,nfft2,bsorder);
+  dftmod(bsmod3,bsarray,nfft3,bsorder);
+
+  // perform deallocation of local arrays
+
+  delete[] array;
+  delete[] bsarray;
+}
+
+/* ----------------------------------------------------------------------
+   bspline = determine B-spline coefficients
+   bspline calculates the coefficients for an n-th order B-spline approximation
+------------------------------------------------------------------------- */
+
+void PairAmoeba::bspline(double x, int n, double *c)
+{
+  int i,k;
+  double denom;
+
+  // initialize the B-spline as the linear case
+
+  c[0] = 1.0 - x;
+  c[1] = x;
+
+  // compute standard B-spline recursion to n-th order
+
+  /*for (k = 2; k < n; k++) {
+    denom = 1.0 / (k-1);
+    c[k] = x * c[k-1] * denom;
+    for (i = 0; i < k-1; i++)
+      c[k-i] = ((x+i)*c[k-i-1] + (k-i-x)*c[k-i]) * denom;
+    c[0] = (1.0-x) * c[0] * denom;
+  }*/
+
+  for (k = 3; k <= n; k++) {
+    denom = 1.0 / (k-1);
+    c[k-1] = x * c[k-2] * denom;
+    for (i = 1; i <= k-2; i++)
+      c[k-i-1] = ((x+i)*c[k-i-2] + (k-i-x)*c[k-i-1]) * denom;
+    c[0] = (1.0-x) * c[0] * denom;
+  }
+
+}
+
+/* ----------------------------------------------------------------------
+   dftmod = discrete Fourier transform modulus
+   dftmod computes the modulus of the discrete Fourier transform
+     of bsarray and stores it in bsmod
+------------------------------------------------------------------------- */
+
+void PairAmoeba::dftmod(double *bsmod, double *bsarray, int nfft, int order)
+{
+  int i,j,k;
+  int jcut;
+  int order2;
+  double eps,zeta;
+  double arg,factor;
+  double sum1,sum2;
+
+  // get the modulus of the discrete Fourier transform
+
+  factor = 2.0 * MY_PI / nfft;
+  for (i = 0; i < nfft; i++) {
+    sum1 = 0.0;
+    sum2 = 0.0;
+    for (j = 0; j < nfft; j++) {
+      arg = factor*i*j;
+      sum1 += bsarray[j]*cos(arg);
+      sum2 += bsarray[j]*sin(arg);
+    }
+    bsmod[i] = sum1*sum1 + sum2*sum2;
+    //printf("BSMOD AAA i %d bsmod %g\n",i,bsmod[i]);
+  }
+
+  // fix for exponential Euler spline interpolation failure
+
+  eps = 1.0e-7;
+  if (bsmod[0] < eps) bsmod[0] = 0.5 * bsmod[1];
+  for (i = 1; i < nfft-1; i++)
+    if (bsmod[i] < eps) bsmod[i] = 0.5 * (bsmod[i-1] + bsmod[i+1]);
+  if (bsmod[nfft-1] < eps) bsmod[nfft-1] = 0.5 * bsmod[nfft-2];
+
+  // compute and apply the optimal zeta coefficient
+
+  jcut = 50;
+  order2 = 2 * order;
+  for (i = 1; i <= nfft; i++) {
+    k = i - 1;
+    if (i > nfft/2) k -= nfft;
+    if (k == 0) zeta = 1.0;
+    else {
+      sum1 = 1.0;
+      sum2 = 1.0;
+      factor = MY_PI * k / nfft;
+      for (j = 1; j <= jcut; j++) {
+        arg = factor / (factor + MY_PI*j);
+        sum1 += powint(arg,order);
+        sum2 += powint(arg,order2);
+      }
+      for (j = 1; j <= jcut; j++) {
+        arg = factor / (factor - MY_PI*j);
+        sum1 += powint(arg,order);
+        sum2 += powint(arg,order2);
+      }
+      zeta = sum2 / sum1;
+    }
+    bsmod[i-1] *= zeta*zeta;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   bspline_fill = get PME B-spline coefficients
+   bspline_fill finds B-spline coefficients and derivatives
+   for PME atomic sites along the fractional coordinate axes
+------------------------------------------------------------------------- */
+
+void PairAmoeba::bspline_fill()
+{
+  int ifr;
+  double w,fr,eps;
+  double lamda[3];
+
+  int nlocal = atom->nlocal;
+  double **x = atom->x;
+
+  // offset used to shift sites off exact lattice bounds
+
+  eps = 1.0e-8;
+
+  // get the B-spline coefficients for each atomic site
+
+  for (int i = 0; i < nlocal; i++) {
+
+    // NOTE: what about offset/shift and w < 0 or w > 1
+    // NOTE: could subtract off nlpts to start with
+    // NOTE: this is place to check that stencil size does not
+    //       go out of bounds relative to igrid for a proc's sub-domain
+    // NOTE: could convert x -> lamda for entire set of Nlocal atoms
+
+    domain->x2lamda(x[i],lamda);
+
+    w = lamda[0];
+    fr = nfft1 * w;
+    ifr = static_cast<int> (fr-eps);
+    w = fr - ifr;
+    igrid[i][0] = ifr;
+    //igrid[i][0] = ifr + 1;
+    //if (igrid[i][0] == nfft1) igrid[i][0] = 0;
+    bsplgen(w,thetai1[i]);
+
+    w = lamda[1];
+    fr = nfft2 * w;
+    ifr = static_cast<int> (fr-eps);
+    w = fr - ifr;
+    igrid[i][1] = ifr;
+    //igrid[i][1] = ifr + 1;
+    //if (igrid[i][1] == nfft2) igrid[i][1] = 0;
+    bsplgen(w,thetai2[i]);
+
+    w = lamda[2];
+    fr = nfft3 * w;
+    ifr = static_cast<int> (fr-eps);
+    w = fr - ifr;
+    igrid[i][2] = ifr;
+    //igrid[i][2] = ifr + 1;
+    //if (igrid[i][2] == nfft3) igrid[i][2] = 0;
+    bsplgen(w,thetai3[i]);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   bsplgen = B-spline coefficients for an atom
+   bsplgen gets B-spline coefficients and derivatives for
+   a single PME atomic site along a particular direction
+------------------------------------------------------------------------- */
+
+void PairAmoeba::bsplgen(double w, double **thetai)
+{
+  int i,j,k;
+  int level;
+  double denom;
+
+  level = 4;
+
+  // initialization to get to 2nd order recursion
+
+  bsbuild[1][1] = w;
+  bsbuild[0][1] = 1.0 - w;
+
+  // perform one pass to get to 3rd order recursion
+
+  bsbuild[2][2] = 0.5 * w * bsbuild[1][1];
+  bsbuild[1][2] = 0.5 * ((1.0+w)*bsbuild[0][1] + (2.0-w)*bsbuild[1][1]);
+  bsbuild[0][2] = 0.5 * (1.0-w) * bsbuild[0][1];
+
+  // compute standard B-spline recursion to desired order
+
+  for (i = 4; i <= bsorder; i++) {
+    k = i - 1;
+    denom = 1.0 / k;
+    bsbuild[i-1][i-1] = denom * w * bsbuild[k-1][k-1];
+    for (j = 1; j <= i-2; j++) {
+      bsbuild[i-j-1][i-1] = denom *
+        ((w+j)*bsbuild[i-j-2][k-1] + (i-j-w)*bsbuild[i-j-1][k-1]);
+    }
+    bsbuild[0][i-1] = denom * (1.0-w) * bsbuild[0][k-1];
+  }
+
+  // get coefficients for the B-spline first derivative
+
+  k = bsorder - 1;
+  bsbuild[bsorder-1][k-1] = bsbuild[bsorder-2][k-1];
+  for (int i = bsorder-1; i >= 2; i--)
+    bsbuild[i-1][k-1] = bsbuild[i-2][k-1] - bsbuild[i-1][k-1];
+  bsbuild[0][k-1] = -bsbuild[0][k-1];
+
+  // get coefficients for the B-spline second derivative
+
+  if (level == 4) {
+    k = bsorder - 2;
+    bsbuild[bsorder-2][k-1] = bsbuild[bsorder-3][k-1];
+    for (int i = bsorder-2; i >= 2; i--)
+      bsbuild[i-1][k-1] = bsbuild[i-2][k-1] - bsbuild[i-1][k-1];
+    bsbuild[0][k-1] = -bsbuild[0][k-1];
+    bsbuild[bsorder-1][k-1] = bsbuild[bsorder-2][k-1];
+    for (int i = bsorder-1; i >= 2; i--)
+      bsbuild[i-1][k-1] = bsbuild[i-2][k-1] - bsbuild[i-1][k-1];
+    bsbuild[0][k-1] = -bsbuild[0][k-1];
+
+    // get coefficients for the B-spline third derivative
+
+    k = bsorder - 3;
+    bsbuild[bsorder-3][k-1] = bsbuild[bsorder-4][k-1];
+    for (int i = bsorder-3; i >= 2; i--)
+      bsbuild[i-1][k-1] = bsbuild[i-2][k-1] - bsbuild[i-1][k-1];
+    bsbuild[0][k-1] = -bsbuild[0][k-1];
+    bsbuild[bsorder-2][k-1] = bsbuild[bsorder-3][k-1];
+    for (int i = bsorder-2; i >= 2; i--)
+      bsbuild[i-1][k-1] = bsbuild[i-2][k-1] - bsbuild[i-1][k-1];
+    bsbuild[0][k-1] = -bsbuild[0][k-1];
+    bsbuild[bsorder-1][k-1] = bsbuild[bsorder-2][k-1];
+    for (int i = bsorder-1; i >= 2; i--)
+      bsbuild[i-1][k-1] = bsbuild[i-2][k-1] - bsbuild[i-1][k-1];
+    bsbuild[0][k-1] = -bsbuild[0][k-1];
+  }
+
+  // copy coefficients from temporary to permanent storage
+
+  for (int i = 1; i <= bsorder; i++)
+    for (int j = 1; j <= level; j++)
+      thetai[i-1][j-1] = bsbuild[i-1][bsorder-j];
+}
+
+/* ----------------------------------------------------------------------
+   cmp_to_fmp = transformation of multipoles
+   cmp_to_fmp transforms the atomic multipoles from Cartesian
+   to fractional coordinates
+------------------------------------------------------------------------- */
+
+void PairAmoeba::cmp_to_fmp(double **cmp, double **fmp)
+{
+  int i,j,k;
+
+  // find the matrix to convert Cartesian to fractional
+
+  cart_to_frac();
+
+  // apply the transformation to get the fractional multipoles
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    fmp[i][0] = ctf[0][0] * cmp[i][0];
+    for (j = 1; j < 4; j++) {
+      fmp[i][j] = 0.0;
+      for (k = 1; k < 4; k++)
+        fmp[i][j] += ctf[j][k] * cmp[i][k];
+    }
+    for (j = 4; j < 10; j++) {
+      fmp[i][j] = 0.0;
+      /*for (k = 5; k < 10; k++)*/
+      for (k = 4; k < 10; k++)
+  fmp[i][j] += ctf[j][k] * cmp[i][k];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   cart_to_frac = Cartesian to fractional
+   cart_to_frac computes a transformation matrix to convert
+     a multipole object in Cartesian coordinates to fractional
+   note the multipole components are stored in the condensed
+     order (m,dx,dy,dz,qxx,qyy,qzz,qxy,qxz,qyz)
+------------------------------------------------------------------------- */
+
+void PairAmoeba::cart_to_frac()
+{
+  int i,j,k,m,i1,i2;
+  int qi1[6] = {0,1,2,0,0,1};    // decremented vs Fortran
+  int qi2[6] = {0,1,2,1,2,2};    // decremented vs Fortran
+  double a[3][3];   // indices not flipped vs Fortran
+
+  // set the reciprocal vector transformation matrix
+
+  for (i = 0; i < 3; i++) {
+    a[0][i] = nfft1 * recip[i][0];
+    a[1][i] = nfft2 * recip[i][1];
+    a[2][i] = nfft3 * recip[i][2];
+  }
+
+  // get the Cartesian to fractional conversion matrix
+
+  for (i = 0; i < 10; i++)
+    for (j = 0; j < 10; j++)
+      ctf[i][j] = 0.0;
+
+  ctf[0][0] = 1.0;
+  for (i = 1; i < 4; i++)
+    for (j = 1; j < 4; j++)
+      ctf[i][j] = a[i-1][j-1];
+
+  for (i1 = 0; i1 < 3; i1++) {
+    k = qi1[i1];
+    for (i2 = 0; i2 < 6; i2++) {
+      i = qi1[i2];
+      j = qi2[i2];
+      ctf[i1+4][i2+4] = a[k][i] * a[k][j];
+    }
+  }
+
+  for (i1 = 3; i1 < 6; i1++) {
+    k = qi1[i1];
+    m = qi2[i1];
+    for (i2 = 0; i2 < 6; i2++) {
+      i = qi1[i2];
+      j = qi2[i2];
+      ctf[i1+4][i2+4] = a[k][i]*a[m][j] + a[k][j]*a[m][i];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   fphi_to_cphi = transformation of potential
+   fphi_to_cphi transforms the reciprocal space potential from
+   fractional to Cartesian coordinates
+------------------------------------------------------------------------- */
+
+void PairAmoeba::fphi_to_cphi(double **fphi, double **cphi)
+{
+  int i,j,k;
+
+  // find the matrix to convert fractional to Cartesian
+
+  frac_to_cart();
+
+  // apply the transformation to get the Cartesian potential
+
+  int nlocal = atom->nlocal;
+
+  for (i = 0; i < nlocal; i++) {
+    cphi[i][0] = ftc[0][0] * fphi[i][0];
+    for (j = 1; j < 4; j++) {
+      cphi[i][j] = 0.0;
+      for (k = 1; k < 4; k++)
+        cphi[i][j] += ftc[j][k] * fphi[i][k];
+    }
+    for (j = 4; j < 10; j++) {
+      cphi[i][j] = 0.0;
+      for (k = 4; k < 10; k++)
+        cphi[i][j] += ftc[j][k] * fphi[i][k];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   frac_to_cart = fractional to Cartesian
+   frac_to_cart computes a transformation matrix to convert
+     a multipole object in fraction coordinates to Cartesian
+   note the multipole components are stored in the condensed
+     order (m,dx,dy,dz,qxx,qyy,qzz,qxy,qxz,qyz)
+------------------------------------------------------------------------- */
+
+void PairAmoeba::frac_to_cart()
+{
+  int i,j,k,m,i1,i2;
+  int qi1[6] = {0,1,2,0,0,1};    // decremented vs Fortran
+  int qi2[6] = {0,1,2,1,2,2};    // decremented vs Fortran
+  double a[3][3];   // indices not flipped vs Fortran
+
+  // set the reciprocal vector transformation matrix
+
+  for (i = 0; i < 3; i++) {
+    a[i][0] = nfft1 * recip[i][0];
+    a[i][1] = nfft2 * recip[i][1];
+    a[i][2] = nfft3 * recip[i][2];
+  }
+
+  // get the fractional to Cartesian conversion matrix
+
+  for (i = 0; i < 10; i++)
+    for (j = 0; j < 10; j++)
+      ftc[i][j] = 0.0;
+
+  ftc[0][0] = 1.0;
+  for (i = 1; i < 4; i++)
+    for (j = 1; j < 4; j++)
+      ftc[i][j] = a[i-1][j-1];
+
+  for (i1 = 0; i1 < 3; i1++) {
+    k = qi1[i1];
+    for (i2 = 0; i2 < 3; i2++) {
+      i = qi1[i2];
+      ftc[i1+4][i2+4] = a[k][i] * a[k][i];
+    }
+    for (i2 = 3; i2 < 6; i2++) {
+      i = qi1[i2];
+      j = qi2[i2];
+      ftc[i1+4][i2+4] = 2.0 * a[k][i] * a[k][j];
+    }
+  }
+
+  for (i1 = 3; i1 < 6; i1++) {
+    k = qi1[i1];
+    m = qi2[i1];
+    for (i2 = 0; i2 < 3; i2++) {
+      i = qi1[i2];
+      ftc[i1+4][i2+4] = a[k][i] * a[m][i];
+    }
+    for (i2 = 3; i2 < 6; i2++) {
+      i = qi1[i2];
+      j = qi2[i2];
+      ftc[i1+4][i2+4] = a[k][i]*a[m][j] + a[m][i]*a[k][j];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   grid_mpole = put multipoles on PME grid
+   grid_mpole maps fractional atomic multipoles to PME grid
+------------------------------------------------------------------------- */
+
+void PairAmoeba::grid_mpole(double **fmp, double ***grid)
+{
+  int i,j,k,m,ib,jb,kb;
+  double v0,u0,t0;
+  double v1,u1,t1;
+  double v2,u2,t2;
+  double term0,term1,term2;
+
+  int nlpts = (bsorder-1) / 2;
+
+  // spread the permanent multipole moments onto the grid
+
+  int nlocal = atom->nlocal;
+
+  for (m = 0; m < nlocal; m++) {
+
+    k = igrid[m][2] - nlpts;
+    for (kb = 0; kb < bsorder; kb++) {
+      v0 = thetai3[m][kb][0];
+      v1 = thetai3[m][kb][1];
+      v2 = thetai3[m][kb][2];
+
+      j = igrid[m][1] - nlpts;
+      for (jb = 0; jb < bsorder; jb++) {
+        u0 = thetai2[m][jb][0];
+        u1 = thetai2[m][jb][1];
+        u2 = thetai2[m][jb][2];
+        term0 = fmp[m][0]*u0*v0 + fmp[m][2]*u1*v0 + fmp[m][3]*u0*v1 +
+          fmp[m][5]*u2*v0 + fmp[m][6]*u0*v2 + fmp[m][9]*u1*v1;
+        term1 = fmp[m][1]*u0*v0 + fmp[m][7]*u1*v0 + fmp[m][8]*u0*v1;
+        term2 = fmp[m][4]*u0*v0;
+
+        i = igrid[m][0] - nlpts;
+        for (ib = 0; ib < bsorder; ib++) {
+          t0 = thetai1[m][ib][0];
+          t1 = thetai1[m][ib][1];
+          t2 = thetai1[m][ib][2];
+          grid[k][j][i] += term0*t0 + term1*t1 + term2*t2;
+
+          // if (m == 0) {
+          //   int istencil = kb*bsorder*bsorder + jb*bsorder + ib + 1;
+          //   printf("GRIDMPOLE iStencil %d atomID %d igrid %d %d %d "
+                //    "ibjbkb %d %d %d ijk %d %d %d "
+                //    "th1 %g %g %g th2 %g %g %g th3 %g %g %g "
+                //    "fmp0-9 %e %e %e %e %e %e %e %e %e %e "
+    //    "term012 %e %e %e "
+                //    "gridvalue %g\n",
+                //    istencil,atom->tag[m],
+                //    igrid[m][0],igrid[m][1],igrid[m][2],
+                //    ib,jb,kb,i,j,k,
+                //    t0,t1,t2,u0,u1,u2,v0,v1,v2,
+                //    fmp[m][0],fmp[m][1],fmp[m][2],
+                //    fmp[m][3],fmp[m][4],fmp[m][5],
+                //    fmp[m][6],fmp[m][7],fmp[m][8],fmp[m][9],
+    //    term0,term1,term2,
+                //    term0*t0 + term1*t1 + term2*t2);
+          // }
+
+          i++;
+        }
+        j++;
+      }
+      k++;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   fphi_mpole = multipole potential from grid
+   fphi_mpole extracts the permanent multipole potential from
+   the particle mesh Ewald grid
+------------------------------------------------------------------------- */
+
+void PairAmoeba::fphi_mpole(double ***grid, double **fphi)
+{
+  int i,j,k,m,ib,jb,kb;
+  double v0,v1,v2,v3;
+  double u0,u1,u2,u3;
+  double t0,t1,t2,t3,tq;
+  double tu00,tu10,tu01,tu20,tu11;
+  double tu02,tu21,tu12,tu30,tu03;
+  double tuv000,tuv100,tuv010,tuv001;
+  double tuv200,tuv020,tuv002,tuv110;
+  double tuv101,tuv011,tuv300,tuv030;
+  double tuv003,tuv210,tuv201,tuv120;
+  double tuv021,tuv102,tuv012,tuv111;
+
+  int nlpts = (bsorder-1) / 2;
+
+  // extract the permanent multipole field at each site
+
+  int nlocal = atom->nlocal;
+
+  for (m = 0; m < nlocal; m++) {
+    tuv000 = 0.0;
+    tuv001 = 0.0;
+    tuv010 = 0.0;
+    tuv100 = 0.0;
+    tuv200 = 0.0;
+    tuv020 = 0.0;
+    tuv002 = 0.0;
+    tuv110 = 0.0;
+    tuv101 = 0.0;
+    tuv011 = 0.0;
+    tuv300 = 0.0;
+    tuv030 = 0.0;
+    tuv003 = 0.0;
+    tuv210 = 0.0;
+    tuv201 = 0.0;
+    tuv120 = 0.0;
+    tuv021 = 0.0;
+    tuv102 = 0.0;
+    tuv012 = 0.0;
+    tuv111 = 0.0;
+
+    k = igrid[m][2] - nlpts;
+    for (kb = 0; kb < bsorder; kb++) {
+      v0 = thetai3[m][kb][0];
+      v1 = thetai3[m][kb][1];
+      v2 = thetai3[m][kb][2];
+      v3 = thetai3[m][kb][3];
+      tu00 = 0.0;
+      tu10 = 0.0;
+      tu01 = 0.0;
+      tu20 = 0.0;
+      tu11 = 0.0;
+      tu02 = 0.0;
+      tu30 = 0.0;
+      tu21 = 0.0;
+      tu12 = 0.0;
+      tu03 = 0.0;
+
+      j = igrid[m][1] - nlpts;
+      for (jb = 0; jb < bsorder; jb++) {
+        u0 = thetai2[m][jb][0];
+        u1 = thetai2[m][jb][1];
+        u2 = thetai2[m][jb][2];
+        u3 = thetai2[m][jb][3];
+        t0 = 0.0;
+        t1 = 0.0;
+        t2 = 0.0;
+        t3 = 0.0;
+
+        i = igrid[m][0] - nlpts;
+        for (ib = 0; ib < bsorder; ib++) {
+          tq = grid[k][j][i];
+          t0 += tq*thetai1[m][ib][0];
+          t1 += tq*thetai1[m][ib][1];
+          t2 += tq*thetai1[m][ib][2];
+          t3 += tq*thetai1[m][ib][3];
+          i++;
+        }
+
+        tu00 += t0*u0;
+        tu10 += t1*u0;
+        tu01 += t0*u1;
+        tu20 += t2*u0;
+        tu11 += t1*u1;
+        tu02 += t0*u2;
+        tu30 += t3*u0;
+        tu21 += t2*u1;
+        tu12 += t1*u2;
+        tu03 += t0*u3;
+        j++;
+      }
+
+      tuv000 += tu00*v0;
+      tuv100 += tu10*v0;
+      tuv010 += tu01*v0;
+      tuv001 += tu00*v1;
+      tuv200 += tu20*v0;
+      tuv020 += tu02*v0;
+      tuv002 += tu00*v2;
+      tuv110 += tu11*v0;
+      tuv101 += tu10*v1;
+      tuv011 += tu01*v1;
+      tuv300 += tu30*v0;
+      tuv030 += tu03*v0;
+      tuv003 += tu00*v3;
+      tuv210 += tu21*v0;
+      tuv201 += tu20*v1;
+      tuv120 += tu12*v0;
+      tuv021 += tu02*v1;
+      tuv102 += tu10*v2;
+      tuv012 += tu01*v2;
+      tuv111 += tu11*v1;
+      k++;
+    }
+
+    fphi[m][0] = tuv000;
+    fphi[m][1] = tuv100;
+    fphi[m][2] = tuv010;
+    fphi[m][3] = tuv001;
+    fphi[m][4] = tuv200;
+    fphi[m][5] = tuv020;
+    fphi[m][6] = tuv002;
+    fphi[m][7] = tuv110;
+    fphi[m][8] = tuv101;
+    fphi[m][9] = tuv011;
+    fphi[m][10] = tuv300;
+    fphi[m][11] = tuv030;
+    fphi[m][12] = tuv003;
+    fphi[m][13] = tuv210;
+    fphi[m][14] = tuv201;
+    fphi[m][15] = tuv120;
+    fphi[m][16] = tuv021;
+    fphi[m][17] = tuv102;
+    fphi[m][18] = tuv012;
+    fphi[m][19] = tuv111;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   grid_uind = put induced dipoles on PME grid
+   grid_uind maps fractional induced dipoles to the PME grid
+------------------------------------------------------------------------- */
+
+void PairAmoeba::grid_uind(double **fuind, double **fuinp, double ****grid)
+{
+  int i,j,k,m,ib,jb,kb;
+  double v0,u0,t0;
+  double v1,u1,t1;
+  double term01,term11;
+  double term02,term12;
+
+  int nlpts = (bsorder-1) / 2;
+
+  // put the induced dipole moments onto the grid
+
+  int nlocal = atom->nlocal;
+
+  for (m = 0; m < nlocal; m++) {
+
+    k = igrid[m][2] - nlpts;
+    for (kb = 0; kb < bsorder; kb++) {
+      v0 = thetai3[m][kb][0];
+      v1 = thetai3[m][kb][1];
+
+      j = igrid[m][1] - nlpts;
+      for (jb = 0; jb < bsorder; jb++) {
+        u0 = thetai2[m][jb][0];
+        u1 = thetai2[m][jb][1];
+        term01 = fuind[m][1]*u1*v0 + fuind[m][2]*u0*v1;
+        term11 = fuind[m][0]*u0*v0;
+        term02 = fuinp[m][1]*u1*v0 + fuinp[m][2]*u0*v1;
+        term12 = fuinp[m][0]*u0*v0;
+
+        i = igrid[m][0] - nlpts;
+        for (ib = 0; ib < bsorder; ib++) {
+          t0 = thetai1[m][ib][0];
+          t1 = thetai1[m][ib][1];
+          grid[k][j][i][0] += term01*t0 + term11*t1;
+          grid[k][j][i][1] += term02*t0 + term12*t1;
+    //printf("gridcheck %g %g \n",grid[k][j][i][0],grid[k][j][i][0]);
+          i++;
+        }
+        j++;
+      }
+      k++;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   fphi_uind = induced potential from grid
+   fphi_uind extracts the induced dipole potential from the particle mesh Ewald grid
+------------------------------------------------------------------------- */
+
+void PairAmoeba::fphi_uind(double ****grid, double **fdip_phi1,
+                           double **fdip_phi2, double **fdip_sum_phi)
+{
+  int i,j,k,m,ib,jb,kb;
+  double v0,v1,v2,v3;
+  double u0,u1,u2,u3;
+  double t0,t1,t2,t3;
+  double t0_1,t0_2,t1_1,t1_2;
+  double t2_1,t2_2,tq_1,tq_2;
+  double tu00,tu10,tu01,tu20,tu11;
+  double tu02,tu30,tu21,tu12,tu03;
+  double tu00_1,tu01_1,tu10_1;
+  double tu00_2,tu01_2,tu10_2;
+  double tu20_1,tu11_1,tu02_1;
+  double tu20_2,tu11_2,tu02_2;
+  double tuv100_1,tuv010_1,tuv001_1;
+  double tuv100_2,tuv010_2,tuv001_2;
+  double tuv200_1,tuv020_1,tuv002_1;
+  double tuv110_1,tuv101_1,tuv011_1;
+  double tuv200_2,tuv020_2,tuv002_2;
+  double tuv110_2,tuv101_2,tuv011_2;
+  double tuv000,tuv100,tuv010,tuv001;
+  double tuv200,tuv020,tuv002,tuv110;
+  double tuv101,tuv011,tuv300,tuv030;
+  double tuv003,tuv210,tuv201,tuv120;
+  double tuv021,tuv102,tuv012,tuv111;
+
+  int nlpts = (bsorder-1) / 2;
+
+  // extract the permanent multipole field at each site
+
+  int nlocal = atom->nlocal;
+
+  for (m = 0; m < nlocal; m++) {
+    tuv100_1 = 0.0;
+    tuv010_1 = 0.0;
+    tuv001_1 = 0.0;
+    tuv200_1 = 0.0;
+    tuv020_1 = 0.0;
+    tuv002_1 = 0.0;
+    tuv110_1 = 0.0;
+    tuv101_1 = 0.0;
+    tuv011_1 = 0.0;
+    tuv100_2 = 0.0;
+    tuv010_2 = 0.0;
+    tuv001_2 = 0.0;
+    tuv200_2 = 0.0;
+    tuv020_2 = 0.0;
+    tuv002_2 = 0.0;
+    tuv110_2 = 0.0;
+    tuv101_2 = 0.0;
+    tuv011_2 = 0.0;
+    tuv000 = 0.0;
+    tuv001 = 0.0;
+    tuv010 = 0.0;
+    tuv100 = 0.0;
+    tuv200 = 0.0;
+    tuv020 = 0.0;
+    tuv002 = 0.0;
+    tuv110 = 0.0;
+    tuv101 = 0.0;
+    tuv011 = 0.0;
+    tuv300 = 0.0;
+    tuv030 = 0.0;
+    tuv003 = 0.0;
+    tuv210 = 0.0;
+    tuv201 = 0.0;
+    tuv120 = 0.0;
+    tuv021 = 0.0;
+    tuv102 = 0.0;
+    tuv012 = 0.0;
+    tuv111 = 0.0;
+
+    k = igrid[m][2] - nlpts;
+    for (kb = 0; kb < bsorder; kb++) {
+      v0 = thetai3[m][kb][0];
+      v1 = thetai3[m][kb][1];
+      v2 = thetai3[m][kb][2];
+      v3 = thetai3[m][kb][3];
+      tu00_1 = 0.0;
+      tu01_1 = 0.0;
+      tu10_1 = 0.0;
+      tu20_1 = 0.0;
+      tu11_1 = 0.0;
+      tu02_1 = 0.0;
+      tu00_2 = 0.0;
+      tu01_2 = 0.0;
+      tu10_2 = 0.0;
+      tu20_2 = 0.0;
+      tu11_2 = 0.0;
+      tu02_2 = 0.0;
+      tu00 = 0.0;
+      tu10 = 0.0;
+      tu01 = 0.0;
+      tu20 = 0.0;
+      tu11 = 0.0;
+      tu02 = 0.0;
+      tu30 = 0.0;
+      tu21 = 0.0;
+      tu12 = 0.0;
+      tu03 = 0.0;
+
+      j = igrid[m][1] - nlpts;
+      for (jb = 0; jb < bsorder; jb++) {
+        u0 = thetai2[m][jb][0];
+        u1 = thetai2[m][jb][1];
+        u2 = thetai2[m][jb][2];
+        u3 = thetai2[m][jb][3];
+        t0_1 = 0.0;
+        t1_1 = 0.0;
+        t2_1 = 0.0;
+        t0_2 = 0.0;
+        t1_2 = 0.0;
+        t2_2 = 0.0;
+        t3 = 0.0;
+
+        i = igrid[m][0] - nlpts;
+        for (ib = 0; ib < bsorder; ib++) {
+          tq_1 = grid[k][j][i][0];
+          tq_2 = grid[k][j][i][1];
+          t0_1 += tq_1*thetai1[m][ib][0];
+          t1_1 += tq_1*thetai1[m][ib][1];
+          t2_1 += tq_1*thetai1[m][ib][2];
+          t0_2 += tq_2*thetai1[m][ib][0];
+          t1_2 += tq_2*thetai1[m][ib][1];
+          t2_2 += tq_2*thetai1[m][ib][2];
+          t3 += (tq_1+tq_2)*thetai1[m][ib][3];
+          i++;
+        }
+
+        tu00_1 += t0_1*u0;
+        tu10_1 += t1_1*u0;
+        tu01_1 += t0_1*u1;
+        tu20_1 += t2_1*u0;
+        tu11_1 += t1_1*u1;
+        tu02_1 += t0_1*u2;
+        tu00_2 += t0_2*u0;
+        tu10_2 += t1_2*u0;
+        tu01_2 += t0_2*u1;
+        tu20_2 += t2_2*u0;
+        tu11_2 += t1_2*u1;
+        tu02_2 += t0_2*u2;
+        t0 = t0_1 + t0_2;
+        t1 = t1_1 + t1_2;
+        t2 = t2_1 + t2_2;
+        tu00 += t0*u0;
+        tu10 += t1*u0;
+        tu01 += t0*u1;
+        tu20 += t2*u0;
+        tu11 += t1*u1;
+        tu02 += t0*u2;
+        tu30 += t3*u0;
+        tu21 += t2*u1;
+        tu12 += t1*u2;
+        tu03 += t0*u3;
+        j++;
+      }
+
+      tuv100_1 += tu10_1*v0;
+      tuv010_1 += tu01_1*v0;
+      tuv001_1 += tu00_1*v1;
+      tuv200_1 += tu20_1*v0;
+      tuv020_1 += tu02_1*v0;
+      tuv002_1 += tu00_1*v2;
+      tuv110_1 += tu11_1*v0;
+      tuv101_1 += tu10_1*v1;
+      tuv011_1 += tu01_1*v1;
+      tuv100_2 += tu10_2*v0;
+      tuv010_2 += tu01_2*v0;
+      tuv001_2 += tu00_2*v1;
+      tuv200_2 += tu20_2*v0;
+      tuv020_2 += tu02_2*v0;
+      tuv002_2 += tu00_2*v2;
+      tuv110_2 += tu11_2*v0;
+      tuv101_2 += tu10_2*v1;
+      tuv011_2 += tu01_2*v1;
+      tuv000 += tu00*v0;
+      tuv100 += tu10*v0;
+      tuv010 += tu01*v0;
+      tuv001 += tu00*v1;
+      tuv200 += tu20*v0;
+      tuv020 += tu02*v0;
+      tuv002 += tu00*v2;
+      tuv110 += tu11*v0;
+      tuv101 += tu10*v1;
+      tuv011 += tu01*v1;
+      tuv300 += tu30*v0;
+      tuv030 += tu03*v0;
+      tuv003 += tu00*v3;
+      tuv210 += tu21*v0;
+      tuv201 += tu20*v1;
+      tuv120 += tu12*v0;
+      tuv021 += tu02*v1;
+      tuv102 += tu10*v2;
+      tuv012 += tu01*v2;
+      tuv111 += tu11*v1;
+      k++;
+    }
+
+    fdip_phi1[m][0] = 0.0;
+    fdip_phi1[m][1] = tuv100_1;
+    fdip_phi1[m][2] = tuv010_1;
+    fdip_phi1[m][3] = tuv001_1;
+    fdip_phi1[m][4] = tuv200_1;
+    fdip_phi1[m][5] = tuv020_1;
+    fdip_phi1[m][6] = tuv002_1;
+    fdip_phi1[m][7] = tuv110_1;
+    fdip_phi1[m][8] = tuv101_1;
+    fdip_phi1[m][9] = tuv011_1;
+
+    fdip_phi2[m][0] = 0.0;
+    fdip_phi2[m][1] = tuv100_2;
+    fdip_phi2[m][2] = tuv010_2;
+    fdip_phi2[m][3] = tuv001_2;
+    fdip_phi2[m][4] = tuv200_2;
+    fdip_phi2[m][5] = tuv020_2;
+    fdip_phi2[m][6] = tuv002_2;
+    fdip_phi2[m][7] = tuv110_2;
+    fdip_phi2[m][8] = tuv101_2;
+    fdip_phi2[m][9] = tuv011_2;
+
+    fdip_sum_phi[m][0] = tuv000;
+    fdip_sum_phi[m][1] = tuv100;
+    fdip_sum_phi[m][2] = tuv010;
+    fdip_sum_phi[m][3] = tuv001;
+    fdip_sum_phi[m][4] = tuv200;
+    fdip_sum_phi[m][5] = tuv020;
+    fdip_sum_phi[m][6] = tuv002;
+    fdip_sum_phi[m][7] = tuv110;
+    fdip_sum_phi[m][8] = tuv101;
+    fdip_sum_phi[m][9] = tuv011;
+    fdip_sum_phi[m][10] = tuv300;
+    fdip_sum_phi[m][11] = tuv030;
+    fdip_sum_phi[m][12] = tuv003;
+    fdip_sum_phi[m][13] = tuv210;
+    fdip_sum_phi[m][14] = tuv201;
+    fdip_sum_phi[m][15] = tuv120;
+    fdip_sum_phi[m][16] = tuv021;
+    fdip_sum_phi[m][17] = tuv102;
+    fdip_sum_phi[m][18] = tuv012;
+    fdip_sum_phi[m][19] = tuv111;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   grid_disp = put dispersion sites on PME grid
+   grid_disp maps dispersion coefficients to PME grid
+------------------------------------------------------------------------- */
+
+void PairAmoeba::grid_disp(double ***grid)
+{
+  int i,j,k,m,ib,jb,kb,itype,iclass;
+  double v0,u0,t0;
+  double term;
+
+  int nlpts = (bsorder-1) / 2;
+
+  // put the dispersion sites onto the grid
+
+  int nlocal = atom->nlocal;
+
+  for (m = 0; m < nlocal; m++) {
+    itype = amtype[m];
+    iclass = amtype2class[itype];
+
+    k = igrid[m][2] - nlpts;
+    for (kb = 0; kb < bsorder; kb++) {
+      v0 = thetai3[m][kb][0] * csix[iclass];
+
+      j = igrid[m][1] - nlpts;
+      for (jb = 0; jb < bsorder; jb++) {
+        u0 = thetai2[m][jb][0];
+        term = v0 * u0;
+
+        i = igrid[m][0] - nlpts;
+        for (ib = 0; ib < bsorder; ib++) {
+          t0 = thetai1[m][ib][0];
+          grid[k][j][i] += term*t0;
+          i++;
+        }
+        j++;
+      }
+      k++;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   kewald = setup for particle mesh Ewald sum
+   kewald assigns particle mesh Ewald parameters and options for a periodic system
+------------------------------------------------------------------------- */
+
+void PairAmoeba::kewald()
+{
+  int nfft1,nfft2,nfft3;
+  double delta;
+  double edens,ddens;
+  double size,slope;
+
+  // use_ewald is for multipole and induce and polar
+
+  if (!use_ewald) aeewald = apewald = 0.0;
+
+  if (use_ewald) {
+    if (!aeewald_key) aeewald = ewaldcof(ewaldcut);
+
+    if (!apewald_key) {
+      apewald = aeewald;
+      size = MIN(domain->xprd,domain->yprd);
+      size = MIN(size,domain->zprd);
+      if (size < 6.0) {
+        slope = (1.0-apewald) / 2.0;
+        apewald += slope*(6.0-size);
+      }
+    }
+
+    if (!pmegrid_key) {
+      delta = 1.0e-8;
+      edens = 1.2;
+      nefft1 = static_cast<int> (domain->xprd*edens-delta) + 1;
+      nefft2 = static_cast<int> (domain->yprd*edens-delta) + 1;
+      nefft3 = static_cast<int> (domain->zprd*edens-delta) + 1;
+    }
+
+    // round grid sizes up to be factorable by 2,3,5
+    // NOTE: also worry about satisfying Tinker minfft ?
+
+    while (!factorable(nefft1)) nefft1++;
+    while (!factorable(nefft2)) nefft2++;
+    while (!factorable(nefft3)) nefft3++;
+  }
+
+  // use_dewald is for dispersion
+
+  if (!use_dewald) adewald = 0.0;
+
+  if (use_dewald) {
+    if (!adewald_key) adewald = ewaldcof(dispcut);
+
+    if (!dpmegrid_key) {
+      delta = 1.0e-8;
+      ddens = 0.8;
+      ndfft1 = static_cast<int> (domain->xprd*ddens-delta) + 1;
+      ndfft2 = static_cast<int> (domain->yprd*ddens-delta) + 1;
+      ndfft3 = static_cast<int> (domain->zprd*ddens-delta) + 1;
+    }
+
+    // increase grid sizes until factorable by 2,3,5
+    // NOTE: also worry about satisfying Tinker minfft ?
+
+    while (!factorable(ndfft1)) ndfft1++;
+    while (!factorable(ndfft2)) ndfft2++;
+    while (!factorable(ndfft3)) ndfft3++;
+  }
+
+  // done if no Ewald
+
+  if (!use_ewald && !use_dewald) return;
+
+  // set maximum sizes for PME grids and B-spline order
+  // allocate vectors and arrays accordingly
+
+  nfft1 = nfft2 = nfft3 = 0;
+  if (use_ewald) nfft1 = nefft1;
+  if (use_ewald) nfft2 = nefft2;
+  if (use_ewald) nfft3 = nefft3;
+  if (use_dewald) nfft1 = MAX(nfft1,ndfft1);
+  if (use_dewald) nfft2 = MAX(nfft2,ndfft2);
+  if (use_dewald) nfft3 = MAX(nfft3,ndfft3);
+
+  bsordermax = 0;
+  if (use_ewald) bsordermax = bseorder;
+  if (use_ewald) bsordermax = MAX(bsordermax,bsporder);
+  if (use_dewald) bsordermax = MAX(bsordermax,bsdorder);
+
+  memory->create(bsmod1,nfft1,"amoeba:bsmod1");
+  memory->create(bsmod2,nfft2,"amoeba:bsmod2");
+  memory->create(bsmod3,nfft3,"amoeba:bsmod3");
+  memory->create(bsbuild,bsordermax,bsordermax,"amoeba:bsbuild");
+}
+
+/* ----------------------------------------------------------------------
+   ewaldcof = estimation of Ewald coefficient
+   ewaldcof finds an Ewald coefficient such that all terms
+   beyond the specified cutoff distance will have a value less
+   than a specified tolerance
+------------------------------------------------------------------------- */
+
+double PairAmoeba::ewaldcof(double cutoff)
+{
+  int i,k,m;
+  double x,xlo,xhi,y;
+  double eps,ratio;
+
+  // set the tolerance value; use of 1.0d-8 instead of 1.0d-6
+  // gives large coefficients that ensure gradient continuity
+
+  eps = 1.0e-8;
+
+  // get approximate value from cutoff and tolerance
+
+  ratio = eps + 1.0;
+  x = 0.5;
+  i = 0;
+  while (ratio >= eps) {
+    i++;
+    x *= 2.0;
+    y = x * cutoff;
+    ratio = erfc(y) / cutoff;
+  }
+
+  // use a binary search to refine the coefficient
+
+  k = i + 60;
+  xlo = 0.0;
+  xhi = x;
+  for (m = 0; m < k; m++) {
+    x = (xlo+xhi) / 2.0;
+    y = x * cutoff;
+    ratio = erfc(y) / cutoff;
+    if (ratio >= eps) xlo = x;
+    else xhi = x;
+  }
+
+  return x;
+}
+
+/* ----------------------------------------------------------------------
+   check if all factors of n are in factors[] list of length nfactors
+   return 1 if yes, 0 if no
+------------------------------------------------------------------------- */
+
+int PairAmoeba::factorable(int n)
+{
+  int i;
+
+  while (n > 1) {
+    for (i = 0; i < nfactors; i++) {
+      if (n % factors[i] == 0) {
+        n /= factors[i];
+        break;
+      }
+    }
+    if (i == nfactors) return 0;
+  }
+
+  return 1;
+}
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
new file mode 100644
index 0000000000..8466a8fe1d
--- /dev/null
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -0,0 +1,985 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+
+#include "amoeba_convolution.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "fft3d_wrap.h"
+#include "math_const.h"
+#include "math_special.h"
+#include "memory.h"
+#include "neigh_list.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+using MathSpecial::square;
+
+enum{FIELD,ZRSD,TORQUE,UFLD};                          // reverse comm
+enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+
+#ifdef FFT_SINGLE
+#define ZEROF 0.0f
+#define ONEF  1.0f
+#else
+#define ZEROF 0.0
+#define ONEF  1.0
+#endif
+
+/* ----------------------------------------------------------------------
+   multipole = multipole interactions
+   adapted from Tinker empole1d() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::multipole()
+{
+  double e;
+  double felec;
+  double term,fterm;
+  double ci;
+  double dix,diy,diz;
+  double qixx,qixy,qixz,qiyy,qiyz,qizz;
+  double cii,dii,qii;
+
+  // set cutoffs, taper coeffs, and PME params
+
+  if (use_ewald) choose(MPOLE_LONG);
+  else choose(MPOLE);
+
+  // owned atoms
+
+  const int nlocal = atom->nlocal;
+
+  // zero repulsion torque on owned + ghost atoms
+
+  const int nall = nlocal + atom->nghost;
+
+  for (int i = 0; i < nall; i++) {
+    tq[i][0] = 0.0;
+    tq[i][1] = 0.0;
+    tq[i][2] = 0.0;
+  }
+
+  // set the energy unit conversion factor
+
+  felec = electric / am_dielectric;
+
+  // compute the real space part of the Ewald summation
+
+  if (mpole_rspace_flag) multipole_real();
+
+  // compute the reciprocal space part of the Ewald summation
+
+  if (mpole_kspace_flag) multipole_kspace();
+
+  // compute the Ewald self-energy term over all the atoms
+
+  term = 2.0 * aewald * aewald;
+  fterm = -felec * aewald / MY_PIS;
+
+  for (int i = 0; i < nlocal; i++) {
+    ci = rpole[i][0];
+    dix = rpole[i][1];
+    diy = rpole[i][2];
+    diz = rpole[i][3];
+    qixx = rpole[i][4];
+    qixy = rpole[i][5];
+    qixz = rpole[i][6];
+    qiyy = rpole[i][8];
+    qiyz = rpole[i][9];
+    qizz = rpole[i][12];
+    cii = ci*ci;
+    dii = dix*dix + diy*diy + diz*diz;
+    qii = 2.0*(qixy*qixy+qixz*qixz+qiyz*qiyz) +
+      qixx*qixx + qiyy*qiyy + qizz*qizz;
+    e = fterm * (cii + term*(dii/3.0+2.0*term*qii/5.0));
+    empole += e;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   multipole_real = real-space portion of mulipole interactions
+   adapted from Tinker emreal1d() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::multipole_real()
+{
+  int i,j,k,itype,jtype,iclass,jclass;
+  int ii,jj;
+  int ix,iy,iz;
+  double e,de,felec;
+  double bfac;
+  double alsq2,alsq2n;
+  double exp2a,ralpha;
+  double scalek;
+  double xi,yi,zi;
+  double xr,yr,zr;
+  double xix,yix,zix;
+  double xiy,yiy,ziy;
+  double xiz,yiz,ziz;
+  double r,r2,rr1,rr3;
+  double rr5,rr7,rr9,rr11;
+  double rr1i,rr3i,rr5i,rr7i;
+  double rr1k,rr3k,rr5k,rr7k;
+  double rr1ik,rr3ik,rr5ik;
+  double rr7ik,rr9ik,rr11ik;
+  double ci,dix,diy,diz;
+  double qixx,qixy,qixz;
+  double qiyy,qiyz,qizz;
+  double ck,dkx,dky,dkz;
+  double qkxx,qkxy,qkxz;
+  double qkyy,qkyz,qkzz;
+  double dir,dkr,dik,qik;
+  double qix,qiy,qiz,qir;
+  double qkx,qky,qkz,qkr;
+  double diqk,dkqi,qiqk;
+  double dirx,diry,dirz;
+  double dkrx,dkry,dkrz;
+  double dikx,diky,dikz;
+  double qirx,qiry,qirz;
+  double qkrx,qkry,qkrz;
+  double qikx,qiky,qikz;
+  double qixk,qiyk,qizk;
+  double qkxi,qkyi,qkzi;
+  double qikrx,qikry,qikrz;
+  double qkirx,qkiry,qkirz;
+  double diqkx,diqky,diqkz;
+  double dkqix,dkqiy,dkqiz;
+  double diqkrx,diqkry,diqkrz;
+  double dkqirx,dkqiry,dkqirz;
+  double dqikx,dqiky,dqikz;
+  double corei,corek;
+  double vali,valk;
+  double alphai,alphak;
+  double term1,term2,term3;
+  double term4,term5,term6;
+  double term1i,term2i,term3i;
+  double term1k,term2k,term3k;
+  double term1ik,term2ik,term3ik;
+  double term4ik,term5ik;
+  double frcx,frcy,frcz;
+  double vxx,vyy,vzz;
+  double vxy,vxz,vyz;
+  double factor_mpole;
+  double ttmi[3],ttmk[3];
+  double fix[3],fiy[3],fiz[3];
+  double dmpi[9],dmpj[9];
+  double dmpij[11];
+  double bn[6];
+
+  int inum,jnum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  // owned atoms
+
+  double *pval = atom->dvector[index_pval];
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // set conversion factor, cutoff and switching coefficients
+
+  felec = electric / am_dielectric;
+
+  // DEBUG
+
+  //int count = 0;
+  //int imin,imax;
+
+  // compute the real space portion of the Ewald summation
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    xi = x[i][0];
+    yi = x[i][1];
+    zi = x[i][2];
+    ci = rpole[i][0];
+    dix = rpole[i][1];
+    diy = rpole[i][2];
+    diz = rpole[i][3];
+    qixx = rpole[i][4];
+    qixy = rpole[i][5];
+    qixz = rpole[i][6];
+    qiyy = rpole[i][8];
+    qiyz = rpole[i][9];
+    qizz = rpole[i][12];
+    if (!amoeba) {
+      corei = pcore[iclass];
+      alphai = palpha[iclass];
+      vali = pval[i];
+    }
+
+    // evaluate all sites within the cutoff distance
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_mpole = special_mpole[sbmask15(j)];
+      j &= NEIGHMASK15;
+
+      xr = x[j][0] - xi;
+      yr = x[j][1] - yi;
+      zr = x[j][2] - zi;
+      r2 = xr*xr + yr*yr + zr*zr;
+      if (r2 > off2) continue;
+
+      // DEBUG
+
+      //imin = MIN(atom->tag[i],atom->tag[j]);
+      //imax = MAX(atom->tag[i],atom->tag[j]);
+
+      jtype = amtype[j];
+      jclass = amtype2class[jtype];
+
+      r = sqrt(r2);
+      ck = rpole[j][0];
+      dkx = rpole[j][1];
+      dky = rpole[j][2];
+      dkz = rpole[j][3];
+      qkxx = rpole[j][4];
+      qkxy = rpole[j][5];
+      qkxz = rpole[j][6];
+      qkyy = rpole[j][8];
+      qkyz = rpole[j][9];
+      qkzz = rpole[j][12];
+
+      // intermediates involving moments and separation distance
+
+      dir = dix*xr + diy*yr + diz*zr;
+      qix = qixx*xr + qixy*yr + qixz*zr;
+      qiy = qixy*xr + qiyy*yr + qiyz*zr;
+      qiz = qixz*xr + qiyz*yr + qizz*zr;
+      qir = qix*xr + qiy*yr + qiz*zr;
+      dkr = dkx*xr + dky*yr + dkz*zr;
+      qkx = qkxx*xr + qkxy*yr + qkxz*zr;
+      qky = qkxy*xr + qkyy*yr + qkyz*zr;
+      qkz = qkxz*xr + qkyz*yr + qkzz*zr;
+      qkr = qkx*xr + qky*yr + qkz*zr;
+      dik = dix*dkx + diy*dky + diz*dkz;
+      qik = qix*qkx + qiy*qky + qiz*qkz;
+      diqk = dix*qkx + diy*qky + diz*qkz;
+      dkqi = dkx*qix + dky*qiy + dkz*qiz;
+      qiqk = 2.0*(qixy*qkxy+qixz*qkxz+qiyz*qkyz) +
+        qixx*qkxx + qiyy*qkyy + qizz*qkzz;
+
+      // additional intermediates involving moments and distance
+
+      dirx = diy*zr - diz*yr;
+      diry = diz*xr - dix*zr;
+      dirz = dix*yr - diy*xr;
+      dkrx = dky*zr - dkz*yr;
+      dkry = dkz*xr - dkx*zr;
+      dkrz = dkx*yr - dky*xr;
+      dikx = diy*dkz - diz*dky;
+      diky = diz*dkx - dix*dkz;
+      dikz = dix*dky - diy*dkx;
+      qirx = qiz*yr - qiy*zr;
+      qiry = qix*zr - qiz*xr;
+      qirz = qiy*xr - qix*yr;
+      qkrx = qkz*yr - qky*zr;
+      qkry = qkx*zr - qkz*xr;
+      qkrz = qky*xr - qkx*yr;
+      qikx = qky*qiz - qkz*qiy;
+      qiky = qkz*qix - qkx*qiz;
+      qikz = qkx*qiy - qky*qix;
+      qixk = qixx*qkx + qixy*qky + qixz*qkz;
+      qiyk = qixy*qkx + qiyy*qky + qiyz*qkz;
+      qizk = qixz*qkx + qiyz*qky + qizz*qkz;
+      qkxi = qkxx*qix + qkxy*qiy + qkxz*qiz;
+      qkyi = qkxy*qix + qkyy*qiy + qkyz*qiz;
+      qkzi = qkxz*qix + qkyz*qiy + qkzz*qiz;
+      qikrx = qizk*yr - qiyk*zr;
+      qikry = qixk*zr - qizk*xr;
+      qikrz = qiyk*xr - qixk*yr;
+      qkirx = qkzi*yr - qkyi*zr;
+      qkiry = qkxi*zr - qkzi*xr;
+      qkirz = qkyi*xr - qkxi*yr;
+      diqkx = dix*qkxx + diy*qkxy + diz*qkxz;
+      diqky = dix*qkxy + diy*qkyy + diz*qkyz;
+      diqkz = dix*qkxz + diy*qkyz + diz*qkzz;
+      dkqix = dkx*qixx + dky*qixy + dkz*qixz;
+      dkqiy = dkx*qixy + dky*qiyy + dkz*qiyz;
+      dkqiz = dkx*qixz + dky*qiyz + dkz*qizz;
+      diqkrx = diqkz*yr - diqky*zr;
+      diqkry = diqkx*zr - diqkz*xr;
+      diqkrz = diqky*xr - diqkx*yr;
+      dkqirx = dkqiz*yr - dkqiy*zr;
+      dkqiry = dkqix*zr - dkqiz*xr;
+      dkqirz = dkqiy*xr - dkqix*yr;
+      dqikx = diy*qkz - diz*qky + dky*qiz - dkz*qiy -
+        2.0*(qixy*qkxz+qiyy*qkyz+qiyz*qkzz - qixz*qkxy-qiyz*qkyy-qizz*qkyz);
+      dqiky = diz*qkx - dix*qkz + dkz*qix - dkx*qiz -
+        2.0*(qixz*qkxx+qiyz*qkxy+qizz*qkxz - qixx*qkxz-qixy*qkyz-qixz*qkzz);
+      dqikz = dix*qky - diy*qkx + dkx*qiy - dky*qix -
+        2.0*(qixx*qkxy+qixy*qkyy+qixz*qkyz - qixy*qkxx-qiyy*qkxy-qiyz*qkxz);
+
+      // get reciprocal distance terms for this interaction
+
+      rr1 = felec / r;
+      rr3 = rr1 / r2;
+      rr5 = 3.0 * rr3 / r2;
+      rr7 = 5.0 * rr5 / r2;
+      rr9 = 7.0 * rr7 / r2;
+      rr11 = 9.0 * rr9 / r2;
+
+      // calculate the real space Ewald error function terms
+
+      ralpha = aewald * r;
+      bn[0] = erfc(ralpha) / r;
+      alsq2 = 2.0 * aewald*aewald;
+      alsq2n = 0.0;
+      if (aewald > 0.0) alsq2n = 1.0 / (MY_PIS*aewald);
+      exp2a = exp(-ralpha*ralpha);
+      for (k = 1; k < 6; k++) {
+        bfac = (double) (k+k-1);
+        alsq2n = alsq2 * alsq2n;
+        bn[k] = (bfac*bn[k-1]+alsq2n*exp2a) / r2;
+      }
+      for (k = 0; k < 6; k++) bn[k] *= felec;
+
+      // find damped multipole intermediates and energy value
+
+      if (!amoeba) {
+        corek = pcore[jclass];
+        alphak = palpha[jclass];
+        valk = pval[j];
+
+        term1 = corei*corek;
+        term1i = corek*vali;
+        term2i = corek*dir;
+        term3i = corek*qir;
+        term1k = corei*valk;
+        term2k = -corei*dkr;
+        term3k = corei*qkr;
+        term1ik = vali*valk;
+        term2ik = valk*dir - vali*dkr + dik;
+        term3ik = vali*qkr + valk*qir - dir*dkr + 2.0*(dkqi-diqk+qiqk);
+        term4ik = dir*qkr - dkr*qir - 4.0*qik;
+        term5ik = qir*qkr;
+        damppole(r,11,alphai,alphak,dmpi,dmpj,dmpij);
+        scalek = factor_mpole;
+        rr1i = bn[0] - (1.0-scalek*dmpi[0])*rr1;
+        rr3i = bn[1] - (1.0-scalek*dmpi[2])*rr3;
+        rr5i = bn[2] - (1.0-scalek*dmpi[4])*rr5;
+        rr7i = bn[3] - (1.0-scalek*dmpi[6])*rr7;
+        rr1k = bn[0] - (1.0-scalek*dmpj[0])*rr1;
+        rr3k = bn[1] - (1.0-scalek*dmpj[2])*rr3;
+        rr5k = bn[2] - (1.0-scalek*dmpj[4])*rr5;
+        rr7k = bn[3] - (1.0-scalek*dmpj[6])*rr7;
+        rr1ik = bn[0] - (1.0-scalek*dmpij[0])*rr1;
+        rr3ik = bn[1] - (1.0-scalek*dmpij[2])*rr3;
+        rr5ik = bn[2] - (1.0-scalek*dmpij[4])*rr5;
+        rr7ik = bn[3] - (1.0-scalek*dmpij[6])*rr7;
+        rr9ik = bn[4] - (1.0-scalek*dmpij[8])*rr9;
+        rr11ik = bn[5] - (1.0-scalek*dmpij[10])*rr11;
+        rr1 = bn[0] - (1.0-scalek)*rr1;
+        rr3 = bn[1] - (1.0-scalek)*rr3;
+        e = term1*rr1 + term4ik*rr7ik + term5ik*rr9ik +
+          term1i*rr1i + term1k*rr1k + term1ik*rr1ik +
+          term2i*rr3i + term2k*rr3k + term2ik*rr3ik +
+          term3i*rr5i + term3k*rr5k + term3ik*rr5ik;
+
+        // find damped multipole intermediates for force and torque
+
+        de = term1*rr3 + term4ik*rr9ik + term5ik*rr11ik +
+          term1i*rr3i + term1k*rr3k + term1ik*rr3ik +
+          term2i*rr5i + term2k*rr5k + term2ik*rr5ik +
+          term3i*rr7i + term3k*rr7k + term3ik*rr7ik;
+        term1 = -corek*rr3i - valk*rr3ik + dkr*rr5ik - qkr*rr7ik;
+        term2 = corei*rr3k + vali*rr3ik + dir*rr5ik + qir*rr7ik;
+        term3 = 2.0 * rr5ik;
+        term4 = -2.0 * (corek*rr5i+valk*rr5ik - dkr*rr7ik+qkr*rr9ik);
+        term5 = -2.0 * (corei*rr5k+vali*rr5ik + dir*rr7ik+qir*rr9ik);
+        term6 = 4.0 * rr7ik;
+        rr3 = rr3ik;
+
+        // find standard multipole intermediates and energy value
+
+      } else {
+        term1 = ci*ck;
+        term2 = ck*dir - ci*dkr + dik;
+        term3 = ci*qkr + ck*qir - dir*dkr + 2.0*(dkqi-diqk+qiqk);
+        term4 = dir*qkr - dkr*qir - 4.0*qik;
+        term5 = qir*qkr;
+        scalek = 1.0 - factor_mpole;
+        rr1 = bn[0] - scalek*rr1;
+        rr3 = bn[1] - scalek*rr3;
+        rr5 = bn[2] - scalek*rr5;
+        rr7 = bn[3] - scalek*rr7;
+        rr9 = bn[4] - scalek*rr9;
+        rr11 = bn[5] - scalek*rr11;
+        e = term1*rr1 + term2*rr3 + term3*rr5 + term4*rr7 + term5*rr9;
+
+        // find standard multipole intermediates for force and torque
+
+        de = term1*rr3 + term2*rr5 + term3*rr7 + term4*rr9 + term5*rr11;
+        term1 = -ck*rr3 + dkr*rr5 - qkr*rr7;
+        term2 = ci*rr3 + dir*rr5 + qir*rr7;
+        term3 = 2.0 * rr5;
+        term4 = 2.0 * (-ck*rr5+dkr*rr7-qkr*rr9);
+        term5 = 2.0 * (-ci*rr5-dir*rr7-qir*rr9);
+        term6 = 4.0 * rr7;
+      }
+
+      empole += e;
+
+      // compute the force components for this interaction
+
+      frcx = de*xr + term1*dix + term2*dkx + term3*(diqkx-dkqix) +
+        term4*qix + term5*qkx + term6*(qixk+qkxi);
+      frcy = de*yr + term1*diy + term2*dky + term3*(diqky-dkqiy) +
+        term4*qiy + term5*qky + term6*(qiyk+qkyi);
+      frcz = de*zr + term1*diz + term2*dkz + term3*(diqkz-dkqiz) +
+        term4*qiz + term5*qkz + term6*(qizk+qkzi);
+
+      // compute the torque components for this interaction
+
+      ttmi[0] = -rr3*dikx + term1*dirx + term3*(dqikx+dkqirx) -
+        term4*qirx - term6*(qikrx+qikx);
+      ttmi[1] = -rr3*diky + term1*diry + term3*(dqiky+dkqiry) -
+        term4*qiry - term6*(qikry+qiky);
+      ttmi[2] = -rr3*dikz + term1*dirz + term3*(dqikz+dkqirz) -
+        term4*qirz - term6*(qikrz+qikz);
+      ttmk[0] = rr3*dikx + term2*dkrx - term3*(dqikx+diqkrx) -
+        term5*qkrx - term6*(qkirx-qikx);
+      ttmk[1] = rr3*diky + term2*dkry - term3*(dqiky+diqkry) -
+        term5*qkry - term6*(qkiry-qiky);
+      ttmk[2] = rr3*dikz + term2*dkrz - term3*(dqikz+diqkrz) -
+        term5*qkrz - term6*(qkirz-qikz);
+
+      // increment force-based gradient and torque on first site
+
+      f[i][0] -= frcx;
+      f[i][1] -= frcy;
+      f[i][2] -= frcz;
+      tq[i][0] += ttmi[0];
+      tq[i][1] += ttmi[1];
+      tq[i][2] += ttmi[2];
+
+      // increment force-based gradient and torque on second site
+
+      f[j][0] += frcx;
+      f[j][1] += frcy;
+      f[j][2] += frcz;
+      tq[j][0] += ttmk[0];
+      tq[j][1] += ttmk[1];
+      tq[j][2] += ttmk[2];
+
+      // increment the virial due to pairwise Cartesian forces
+
+      if (vflag_global) {
+        vxx = -xr * frcx;
+        vxy = -0.5 * (yr*frcx+xr*frcy);
+        vxz = -0.5 * (zr*frcx+xr*frcz);
+        vyy = -yr * frcy;
+        vyz = -0.5 * (zr*frcy+yr*frcz);
+        vzz = -zr * frcz;
+
+        virmpole[0] -= vxx;
+        virmpole[1] -= vyy;
+        virmpole[2] -= vzz;
+        virmpole[3] -= vxy;
+        virmpole[4] -= vxz;
+        virmpole[5] -= vyz;
+      }
+    }
+  }
+
+  // reverse comm to sum torque from ghost atoms to owned atoms
+
+  crstyle = TORQUE;
+  comm->reverse_comm(this);
+
+  // resolve site torques then increment forces and virial
+
+  for (i = 0; i < nlocal; i++) {
+    torque2force(i,tq[i],fix,fiy,fiz,f);
+
+    if (!vflag_global) continue;
+
+    iz = zaxis2local[i];
+    ix = xaxis2local[i];
+    iy = yaxis2local[i];
+
+    xiz = x[iz][0] - x[i][0];
+    yiz = x[iz][1] - x[i][1];
+    ziz = x[iz][2] - x[i][2];
+    xix = x[ix][0] - x[i][0];
+    yix = x[ix][1] - x[i][1];
+    zix = x[ix][2] - x[i][2];
+    xiy = x[iy][0] - x[i][0];
+    yiy = x[iy][1] - x[i][1];
+    ziy = x[iy][2] - x[i][2];
+
+    vxx = xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
+    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
+                 xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
+    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] +
+                 xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
+    vyy = yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
+    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
+                 yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
+    vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
+
+    virmpole[0] -= vxx;
+    virmpole[1] -= vyy;
+    virmpole[2] -= vzz;
+    virmpole[3] -= vxy;
+    virmpole[4] -= vxz;
+    virmpole[5] -= vyz;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   multipole_kspace = KSpace portion of multipole interactions
+   adapted from Tinker emrecip1() routine
+   literature reference:
+   C. Sagui, L. G. Pedersen and T. A. Darden, "Towards an Accurate
+   Representation of Electrostatics in Classical Force Fields:
+   Efficient Implementation of Multipolar Interactions in
+   Biomolecular Simulations", Journal of Chemical Physics, 120,
+   73-87 (2004)
+------------------------------------------------------------------------- */
+
+void PairAmoeba::multipole_kspace()
+{
+  int i,j,k,n,ix,iy,iz;
+  int nhalf1,nhalf2,nhalf3;
+  int nxlo,nxhi,nylo,nyhi,nzlo,nzhi;
+  double e,eterm,felec;
+  double r1,r2,r3;
+  double h1,h2,h3;
+  double f1,f2,f3;
+  double xix,yix,zix;
+  double xiy,yiy,ziy;
+  double xiz,yiz,ziz;
+  double vxx,vyy,vzz,vxy,vxz,vyz;
+  double volterm,denom;
+  double hsq,expterm;
+  double term,pterm;
+  double vterm,struc2;
+  double tem[3],fix[3],fiy[3],fiz[3];
+
+  // indices into the electrostatic field array
+  // decremented by 1 versus Fortran
+
+  int deriv1[10] = {1, 4, 7, 8, 10, 15, 17, 13, 14, 19};
+  int deriv2[10] = {2, 7, 5, 9, 13, 11, 18, 15, 19, 16};
+  int deriv3[10] = {3, 8, 9, 6, 14, 16, 12, 19, 17, 18};
+
+  // return if the Ewald coefficient is zero
+
+  if (aewald < 1.0e-6) return;
+
+  // owned atoms
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+
+  double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
+
+  felec = electric / am_dielectric;
+
+  // FFT moduli pre-computations
+  // set igrid for each atom and its B-spline coeffs
+
+  nfft1 = m_kspace->nx;
+  nfft2 = m_kspace->ny;
+  nfft3 = m_kspace->nz;
+  bsorder = m_kspace->order;
+
+  moduli();
+  bspline_fill();
+
+  // copy multipole info to Cartesian cmp
+
+  for (i = 0; i < nlocal; i++) {
+    cmp[i][0] = rpole[i][0];
+    cmp[i][1] = rpole[i][1];
+    cmp[i][2] = rpole[i][2];
+    cmp[i][3] = rpole[i][3];
+    cmp[i][4] = rpole[i][4];
+    cmp[i][5] = rpole[i][8];
+    cmp[i][6] = rpole[i][12];
+    cmp[i][7] = 2.0 * rpole[i][5];
+    cmp[i][8] = 2.0 * rpole[i][6];
+    cmp[i][9] = 2.0 * rpole[i][9];
+  }
+
+  // convert Cartesian multipoles to fractional multipoles
+
+  cmp_to_fmp(cmp,fmp);
+
+  // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+
+  double ***gridpre = (double ***) m_kspace->zero();
+
+  // map atoms to grid
+
+  grid_mpole(fmp,gridpre);
+
+  // pre-convolution operations including forward FFT
+  // gridfft = my portion of complex 3d grid in FFT decomp as 1d vector
+
+  double *gridfft = m_kspace->pre_convolution();
+
+  // ---------------------
+  // convolution operation
+  // ---------------------
+
+  // zero virial accumulation variables
+
+  vxx = vyy = vzz = vxy = vxz = vyz = 0.0;
+
+  // perform convolution on K-space points I own
+
+  nhalf1 = (nfft1+1) / 2;
+  nhalf2 = (nfft2+1) / 2;
+  nhalf3 = (nfft3+1) / 2;
+
+  nxlo = m_kspace->nxlo_fft;
+  nxhi = m_kspace->nxhi_fft;
+  nylo = m_kspace->nylo_fft;
+  nyhi = m_kspace->nyhi_fft;
+  nzlo = m_kspace->nzlo_fft;
+  nzhi = m_kspace->nzhi_fft;
+
+  pterm = square(MY_PI/aewald);
+  volterm = MY_PI * volbox;
+
+  n = 0;
+  for (k = nzlo; k <= nzhi; k++) {
+    for (j = nylo; j <= nyhi; j++) {
+      for (i = nxlo; i <= nxhi; i++) {
+        r1 = (i >= nhalf1) ? i-nfft1 : i;
+        r2 = (j >= nhalf2) ? j-nfft2 : j;
+        r3 = (k >= nhalf3) ? k-nfft3 : k;
+        h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+        h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+        h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+        hsq = h1*h1 + h2*h2 + h3*h3;
+        term = -pterm * hsq;
+        expterm = 0.0;
+        if (term > -50.0 && hsq != 0.0) {
+          denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
+          expterm = exp(term) / denom;
+          struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1];
+          eterm = 0.5 * felec * expterm * struc2;
+          vterm = (2.0/hsq) * (1.0-term) * eterm;
+          vxx += h1*h1*vterm - eterm;
+          vyy += h2*h2*vterm - eterm;
+          vzz += h3*h3*vterm - eterm;
+          vxy += h1*h2*vterm;
+          vxz += h1*h3*vterm;
+          vyz += h2*h3*vterm;
+        }
+        gridfft[n] *= expterm;
+        gridfft[n+1] *= expterm;
+        n += 2;
+      }
+    }
+  }
+
+  // save multipole virial for use in polarization computation
+
+  vmsave[0] = vxx;
+  vmsave[1] = vyy;
+  vmsave[2] = vzz;
+  vmsave[3] = vxy;
+  vmsave[4] = vxz;
+  vmsave[5] = vyz;
+
+  // post-convolution operations including backward FFT
+  // gridppost = my portion of 3d grid in brick decomp w/ ghost values
+
+  double ***gridpost = (double ***) m_kspace->post_convolution();
+
+  // get potential
+
+  fphi_mpole(gridpost,fphi);
+
+  for (i = 0; i < nlocal; i++) {
+    for (k = 0; k < 20; k++)
+      fphi[i][k] *= felec;
+  }
+
+  // convert field from fractional to Cartesian
+
+  fphi_to_cphi(fphi,cphi);
+
+  // increment the permanent multipole energy and gradient
+
+  e = 0.0;
+  for (i = 0; i < nlocal; i++) {
+    f1 = 0.0;
+    f2 = 0.0;
+    f3 = 0.0;
+    for (k = 0; k < 10; k++) {
+      e += fmp[i][k]*fphi[i][k];
+      f1 += fmp[i][k]*fphi[i][deriv1[k]];
+      f2 += fmp[i][k]*fphi[i][deriv2[k]];
+      f3 += fmp[i][k]*fphi[i][deriv3[k]];
+    }
+    f1 *= nfft1;
+    f2 *= nfft2;
+    f3 *= nfft3;
+    h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;  // matvec?
+    h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
+    h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
+    f[i][0] -= h1;
+    f[i][1] -= h2;
+    f[i][2] -= h3;
+  }
+  empole += 0.5*e;
+
+  // augment the permanent multipole virial contributions
+
+  if (vflag_global) {
+    for (i = 0; i < nlocal; i++) {
+      vxx = vxx - cmp[i][1]*cphi[i][1] - 2.0*cmp[i][4]*cphi[i][4] -
+        cmp[i][7]*cphi[i][7] - cmp[i][8]*cphi[i][8];
+      vxy = vxy - 0.5*(cmp[i][2]*cphi[i][1]+cmp[i][1]*cphi[i][2]) -
+        (cmp[i][4]+cmp[i][5])*cphi[i][7] - 0.5*cmp[i][7]*(cphi[i][4]+cphi[i][5]) -
+        0.5*(cmp[i][8]*cphi[i][9]+cmp[i][9]*cphi[i][8]);
+      vxz = vxz - 0.5*(cmp[i][3]*cphi[i][1]+cmp[i][1]*cphi[i][3]) -
+        (cmp[i][4]+cmp[i][6])*cphi[i][8] - 0.5*cmp[i][8]*(cphi[i][4]+cphi[i][6]) -
+        0.5*(cmp[i][7]*cphi[i][9]+cmp[i][9]*cphi[i][7]);
+      vyy = vyy - cmp[i][2]*cphi[i][2] - 2.0*cmp[i][5]*cphi[i][5] -
+        cmp[i][7]*cphi[i][7] - cmp[i][9]*cphi[i][9];
+      vyz = vyz - 0.5*(cmp[i][3]*cphi[i][2]+cmp[i][2]*cphi[i][3]) -
+        (cmp[i][5]+cmp[i][6])*cphi[i][9] - 0.5*cmp[i][9]*(cphi[i][5]+cphi[i][6]) -
+        0.5*(cmp[i][7]*cphi[i][8]+cmp[i][8]*cphi[i][7]);
+      vzz = vzz - cmp[i][3]*cphi[i][3] - 2.0*cmp[i][6]*cphi[i][6] -
+        cmp[i][8]*cphi[i][8] - cmp[i][9]*cphi[i][9];
+    }
+  }
+
+  // resolve site torques then increment forces and virial
+
+  for (i = 0; i < nlocal; i++) {
+    tem[0] = cmp[i][3]*cphi[i][2] - cmp[i][2]*cphi[i][3] +
+      2.0*(cmp[i][6]-cmp[i][5])*cphi[i][9] +
+      cmp[i][8]*cphi[i][7] + cmp[i][9]*cphi[i][5] -
+      cmp[i][7]*cphi[i][8] - cmp[i][9]*cphi[i][6];
+    tem[1] = cmp[i][1]*cphi[i][3] - cmp[i][3]*cphi[i][1] +
+      2.0*(cmp[i][4]-cmp[i][6])*cphi[i][8] +
+      cmp[i][7]*cphi[i][9] + cmp[i][8]*cphi[i][6] -
+        cmp[i][8]*cphi[i][4] - cmp[i][9]*cphi[i][7];
+    tem[2] = cmp[i][2]*cphi[i][1] - cmp[i][1]*cphi[i][2] +
+      2.0*(cmp[i][5]-cmp[i][4])*cphi[i][7] +
+      cmp[i][7]*cphi[i][4] + cmp[i][9]*cphi[i][8] -
+      cmp[i][7]*cphi[i][5] - cmp[i][8]*cphi[i][9];
+
+    torque2force(i,tem,fix,fiy,fiz,f);
+
+    if (vflag_global) {
+      iz = zaxis2local[i];
+      ix = xaxis2local[i];
+      iy = yaxis2local[i];
+
+      xiz = x[iz][0] - x[i][0];
+      yiz = x[iz][1] - x[i][1];
+      ziz = x[iz][2] - x[i][2];
+      xix = x[ix][0] - x[i][0];
+      yix = x[ix][1] - x[i][1];
+      zix = x[ix][2] - x[i][2];
+      xiy = x[iy][0] - x[i][0];
+      yiy = x[iy][1] - x[i][1];
+      ziy = x[iy][2] - x[i][2];
+
+      vxx += xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
+      vxy += 0.5*(yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
+                  xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
+      vxz += 0.5*(zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] +
+                  xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
+      vyy += yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
+      vyz += 0.5*(zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
+                  yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
+      vzz += zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
+    }
+  }
+
+  // increment total internal virial tensor components
+
+  if (vflag_global) {
+    virmpole[0] -= vxx;
+    virmpole[1] -= vyy;
+    virmpole[2] -= vzz;
+    virmpole[3] -= vxy;
+    virmpole[4] -= vxz;
+    virmpole[5] -= vyz;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   damppole generates coefficients for the charge penetration
+   damping function for powers of the interatomic distance
+
+   literature references:
+
+   L. V. Slipchenko and M. S. Gordon, "Electrostatic Energy in the
+   Effective Fragment Potential Method: Theory and Application to
+   the Benzene Dimer", Journal of Computational Chemistry, 28,
+   276-291 (2007)  [Gordon f1 and f2 models]
+
+   J. A. Rackers, Q. Wang, C. Liu, J.-P. Piquemal, P. Ren and
+   J. W. Ponder, "An Optimized Charge Penetration Model for Use with
+   the AMOEBA Force Field", Physical Chemistry Chemical Physics, 19,
+   276-291 (2017)
+------------------------------------------------------------------------- */
+
+void PairAmoeba::damppole(double r, int rorder, double alphai, double alphak,
+                          double *dmpi, double *dmpk, double *dmpik)
+{
+  double termi,termk;
+  double termi2,termk2;
+  double alphai2,alphak2;
+  double eps,diff;
+  double expi,expk;
+  double dampi,dampk;
+  double dampi2,dampi3;
+  double dampi4,dampi5;
+  double dampi6,dampi7;
+  double dampi8;
+  double dampk2,dampk3;
+  double dampk4,dampk5;
+  double dampk6;
+
+  // compute tolerance and exponential damping factors
+
+  eps = 0.001;
+  diff = fabs(alphai-alphak);
+  dampi = alphai * r;
+  dampk = alphak * r;
+  expi = exp(-dampi);
+  expk = exp(-dampk);
+
+  // core-valence charge penetration damping for Gordon f1
+
+  dampi2 = dampi * dampi;
+  dampi3 = dampi * dampi2;
+  dampi4 = dampi2 * dampi2;
+  dampi5 = dampi2 * dampi3;
+  dmpi[0] = 1.0 - (1.0 + 0.5*dampi)*expi;
+  dmpi[2] = 1.0 - (1.0 + dampi + 0.5*dampi2)*expi;
+  dmpi[4] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0)*expi;
+  dmpi[6] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 + dampi4/30.0)*expi;
+  dmpi[8] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
+                   4.0*dampi4/105.0 + dampi5/210.0)*expi;
+  if (diff < eps) {
+    dmpk[0] = dmpi[0];
+    dmpk[2] = dmpi[2];
+    dmpk[4] = dmpi[4];
+    dmpk[6] = dmpi[6];
+    dmpk[8] = dmpi[8];
+  } else {
+    dampk2 = dampk * dampk;
+    dampk3 = dampk * dampk2;
+    dampk4 = dampk2 * dampk2;
+    dampk5 = dampk2 * dampk3;
+    dmpk[0] = 1.0 - (1.0 + 0.5*dampk)*expk;
+    dmpk[2] = 1.0 - (1.0 + dampk + 0.5*dampk2)*expk;
+    dmpk[4] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0)*expk;
+    dmpk[6] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + dampk4/30.0)*expk;
+    dmpk[8] = 1.0 - (1.0 + dampk + 0.5*dampk2 + dampk3/6.0 +
+                     4.0*dampk4/105.0 + dampk5/210.0)*expk;
+  }
+
+  // valence-valence charge penetration damping for Gordon f1
+
+  if (diff < eps) {
+    dampi6 = dampi3 * dampi3;
+    dampi7 = dampi3 * dampi4;
+    dmpik[0] = 1.0 - (1.0 + 11.0*dampi/16.0 + 3.0*dampi2/16.0 +
+                      dampi3/48.0)*expi;
+    dmpik[2] = 1.0 - (1.0 + dampi + 0.5*dampi2 +
+                      7.0*dampi3/48.0 + dampi4/48.0)*expi;
+    dmpik[4] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
+                      dampi4/24.0 + dampi5/144.0)*expi;
+    dmpik[6] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
+                      dampi4/24.0 + dampi5/120.0 + dampi6/720.0)*expi;
+    dmpik[8] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
+                      dampi4/24.0 + dampi5/120.0 + dampi6/720.0 +
+                      dampi7/5040.0)*expi;
+    if (rorder >= 11) {
+      dampi8 = dampi4 * dampi4;
+      dmpik[10] = 1.0 - (1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
+                         dampi4/24.0 + dampi5/120.0 + dampi6/720.0 +
+                         dampi7/5040.0 + dampi8/45360.0)*expi;
+    }
+
+  } else {
+    alphai2 = alphai * alphai;
+    alphak2 = alphak * alphak;
+    termi = alphak2 / (alphak2-alphai2);
+    termk = alphai2 / (alphai2-alphak2);
+    termi2 = termi * termi;
+    termk2 = termk * termk;
+    dmpik[0] = 1.0 - termi2*(1.0 + 2.0*termk + 0.5*dampi)*expi -
+      termk2*(1.0 + 2.0*termi + 0.5*dampk)*expk;
+    dmpik[2] = 1.0 - termi2*(1.0+dampi+0.5*dampi2)*expi -
+      termk2*(1.0+dampk+0.5*dampk2)*expk -
+      2.0*termi2*termk*(1.0+dampi)*expi -
+      2.0*termk2*termi*(1.0+dampk)*expk;
+    dmpik[4] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 + dampi3/6.0)*expi -
+      termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0)*expk -
+      2.0*termi2*termk*(1.0 + dampi + dampi2/3.0)*expi -
+      2.0*termk2*termi*(1.0 + dampk + dampk2/3.0)*expk;
+    dmpik[6] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 +
+                             dampi3/6.0 + dampi4/30.0)*expi -
+      termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + dampk4/30.0)*expk -
+      2.0*termi2*termk*(1.0 + dampi + 2.0*dampi2/5.0 + dampi3/15.0)*expi -
+      2.0*termk2*termi*(1.0 + dampk + 2.0*dampk2/5.0 + dampk3/15.0)*expk;
+    dmpik[8] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
+                             4.0*dampi4/105.0 + dampi5/210.0)*expi -
+      termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0 +
+              4.0*dampk4/105.0 + dampk5/210.0)*expk -
+      2.0*termi2*termk*(1.0 + dampi + 3.0*dampi2/7.0 +
+                        2.0*dampi3/21.0 + dampi4/105.0)*expi -
+      2.0*termk2*termi*(1.0 + dampk + 3.0*dampk2/7.0 +
+                        2.0*dampk3/21.0 + dampk4/105.0)*expk;
+
+    if (rorder >= 11) {
+      dampi6 = dampi3 * dampi3;
+      dampk6 = dampk3 * dampk3;
+      dmpik[10] = 1.0 - termi2*(1.0 + dampi + 0.5*dampi2 + dampi3/6.0 +
+                                5.0*dampi4/126.0 + 2.0*dampi5/315.0 +
+                                dampi6/1890.0)*expi -
+        termk2*(1.0 + dampk + 0.5*dampk2 + dampk3/6.0 + 5.0*dampk4/126.0 +
+                2.0*dampk5/315.0 + dampk6/1890.0)*expk -
+        2.0*termi2*termk*(1.0 + dampi + 4.0*dampi2/9.0 + dampi3/9.0 +
+                          dampi4/63.0 + dampi5/945.0)*expi -
+        2.0*termk2*termi*(1.0 + dampk + 4.0*dampk2/9.0 + dampk3/9.0 +
+                          dampk4/63.0 + dampk5/945.0)*expk;
+    }
+  }
+}
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
new file mode 100644
index 0000000000..ad6b585f25
--- /dev/null
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -0,0 +1,2177 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+
+#include "amoeba_convolution.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "fft3d_wrap.h"
+#include "math_const.h"
+#include "math_special.h"
+#include "memory.h"
+#include "neigh_list.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+using MathSpecial::square;
+using MathSpecial::cube;
+
+enum{FIELD,ZRSD,TORQUE,UFLD};                          // reverse comm
+enum{MUTUAL,OPT,TCG,DIRECT};
+enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+
+/* ----------------------------------------------------------------------
+   polar = induced dipole polarization
+   adapted from Tinker epolar1d() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::polar()
+{
+  int i;
+  int ix,iy,iz;
+  double felec,term;
+  double dix,diy,diz;
+  double uix,uiy,uiz;
+  double xix,yix,zix;
+  double xiy,yiy,ziy;
+  double xiz,yiz,ziz;
+  double vxx,vyy,vzz;
+  double vxy,vxz,vyz;
+  double fix[3],fiy[3],fiz[3];
+  double tep[3];
+
+  // set cutoffs, taper coeffs, and PME params
+
+  if (use_ewald) choose(POLAR_LONG);
+  else choose(POLAR);
+
+  // owned atoms
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+
+  // set the energy unit conversion factor
+
+  felec = electric / am_dielectric;
+
+  // compute the total induced dipole polarization energy
+
+  polar_energy();
+
+  // compute the real space part of the dipole interactions
+
+  if (polar_rspace_flag) polar_real();
+
+  // compute the reciprocal space part of dipole interactions
+
+  if (polar_kspace_flag) polar_kspace();
+
+  // compute the Ewald self-energy torque and virial terms
+
+  term = (4.0/3.0) * felec * cube(aewald) / MY_PIS;
+
+  for (i = 0; i < nlocal; i++) {
+    dix = rpole[i][1];
+    diy = rpole[i][2];
+    diz = rpole[i][3];
+    uix = 0.5 * (uind[i][0]+uinp[i][0]);
+    uiy = 0.5 * (uind[i][1]+uinp[i][1]);
+    uiz = 0.5 * (uind[i][2]+uinp[i][2]);
+    tep[0] = term * (diy*uiz-diz*uiy);
+    tep[1] = term * (diz*uix-dix*uiz);
+    tep[2] = term * (dix*uiy-diy*uix);
+
+    torque2force(i,tep,fix,fiy,fiz,f);
+
+    if (!vflag_global) continue;
+
+    iz = zaxis2local[i];
+    ix = xaxis2local[i];
+    iy = yaxis2local[i];
+
+    xiz = x[iz][0] - x[i][0];
+    yiz = x[iz][1] - x[i][1];
+    ziz = x[iz][2] - x[i][2];
+    xix = x[ix][0] - x[i][0];
+    yix = x[ix][1] - x[i][1];
+    zix = x[ix][2] - x[i][2];
+    xiy = x[iy][0] - x[i][0];
+    yiy = x[iy][1] - x[i][1];
+    ziy = x[iy][2] - x[i][2];
+
+    vxx = xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
+    vyy = yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
+    vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
+
+    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
+                 xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
+    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] +
+                 xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
+    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
+                 yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
+
+    virpolar[0] -= vxx;
+    virpolar[1] -= vyy;
+    virpolar[2] -= vzz;
+    virpolar[3] -= vxy;
+    virpolar[4] -= vxz;
+    virpolar[5] -= vyz;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   polar_energy = inducded dipole polarization energy
+   adapted from Tinker epolar1e() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::polar_energy()
+{
+  int i,j,itype;
+  double e,felec,fi;
+
+  // owned atoms
+
+  int nlocal = atom->nlocal;
+
+  // set the energy unit conversion factor
+
+  felec = -0.5 * electric / am_dielectric;
+
+  // get polarization energy via induced dipoles times field
+
+  for (i = 0; i < nlocal; i++) {
+    itype = amtype[i];
+    fi = felec / polarity[itype];
+    e = 0.0;
+    for (j = 0; j < 3; j++)
+      e += fi*uind[i][j]*udirp[i][j];
+    epolar += e;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   polar_real = real-space portion of induced dipole polarization
+   adapted from Tinker epreal1d() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::polar_real()
+{
+  int i,j,k,m,ii,jj,jextra,itype,jtype,iclass,jclass,igroup,jgroup;
+  int ix,iy,iz;
+  double felec,bfac;
+  double alsq2,alsq2n;
+  double exp2a,ralpha;
+  double damp,expdamp;
+  double pdi,pti;
+  double pgamma;
+  double temp3,temp5,temp7;
+  double sc3,sc5,sc7;
+  double psc3,psc5,psc7;
+  double dsc3,dsc5,dsc7;
+  double usc3,usc5;
+  double psr3,psr5,psr7;
+  double dsr3,dsr5,dsr7;
+  double usr5;
+  double rr3core,rr5core;
+  double rr3i,rr5i;
+  double rr7i,rr9i;
+  double rr3k,rr5k;
+  double rr7k,rr9k;
+  double rr5ik,rr7ik;
+  double xi,yi,zi;
+  double xr,yr,zr;
+  double r,r2,rr1,rr3;
+  double rr5,rr7,rr9;
+  double ci,dix,diy,diz;
+  double qixx,qixy,qixz;
+  double qiyy,qiyz,qizz;
+  double uix,uiy,uiz;
+  double uixp,uiyp,uizp;
+  double ck,dkx,dky,dkz;
+  double qkxx,qkxy,qkxz;
+  double qkyy,qkyz,qkzz;
+  double ukx,uky,ukz;
+  double ukxp,ukyp,ukzp;
+  double dir,uir,uirp;
+  double dkr,ukr,ukrp;
+  double qix,qiy,qiz,qir;
+  double qkx,qky,qkz,qkr;
+  double corei,corek;
+  double vali,valk;
+  double alphai,alphak;
+  double uirm,ukrm;
+  double tuir,tukr;
+  double tixx,tiyy,tizz;
+  double tixy,tixz,tiyz;
+  double tkxx,tkyy,tkzz;
+  double tkxy,tkxz,tkyz;
+  double tix3,tiy3,tiz3;
+  double tix5,tiy5,tiz5;
+  double tkx3,tky3,tkz3;
+  double tkx5,tky5,tkz5;
+  double term1,term2,term3;
+  double term4,term5;
+  double term6,term7;
+  double term1core;
+  double term1i,term2i,term3i;
+  double term4i,term5i,term6i;
+  double term7i,term8i;
+  double term1k,term2k,term3k;
+  double term4k,term5k,term6k;
+  double term7k,term8k;
+  double depx,depy,depz;
+  double frcx,frcy,frcz;
+  double xix,yix,zix;
+  double xiy,yiy,ziy;
+  double xiz,yiz,ziz;
+  double vxx,vyy,vzz;
+  double vxy,vxz,vyz;
+  double factor_pscale,factor_dscale,factor_uscale,factor_wscale;
+  double rc3[3],rc5[3],rc7[3];
+  double prc3[3],prc5[3],prc7[3];
+  double drc3[3],drc5[3],drc7[3];
+  double urc3[3],urc5[3],tep[3];
+  double fix[3],fiy[3],fiz[3];
+  double uax[3],uay[3],uaz[3];
+  double ubx[3],uby[3],ubz[3];
+  double uaxp[3],uayp[3],uazp[3];
+  double ubxp[3],ubyp[3],ubzp[3];
+  double dmpi[9],dmpk[9];
+  double dmpik[9];
+  double bn[5];
+
+  int inum,jnum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  // owned atoms
+
+  double *pval = atom->dvector[index_pval];
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+
+  // initialize ufld,dulfd to zero for owned and ghost atoms
+
+  for (i = 0; i < nall; i++)
+    for (j = 0; j < 3; j++)
+      ufld[i][j] = 0.0;
+
+  for (i = 0; i < nall; i++)
+    for (j = 0; j < 6; j++)
+      dufld[i][j] = 0.0;
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // set the energy unit conversion factor
+  // NOTE: why 1/2 ?
+
+  felec = 0.5 * electric / am_dielectric;
+
+  // compute the dipole polarization gradient components
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    iclass = amtype2class[itype];
+    igroup = amgroup[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    xi = x[i][0];
+    yi = x[i][1];
+    zi = x[i][2];
+    ci = rpole[i][0];
+    dix = rpole[i][1];
+    diy = rpole[i][2];
+    diz = rpole[i][3];
+    qixx = rpole[i][4];
+    qixy = rpole[i][5];
+    qixz = rpole[i][6];
+    qiyy = rpole[i][8];
+    qiyz = rpole[i][9];
+    qizz = rpole[i][12];
+    uix = uind[i][0];
+    uiy = uind[i][1];
+    uiz = uind[i][2];
+    uixp = uinp[i][0];
+    uiyp = uinp[i][1];
+    uizp = uinp[i][2];
+    for (m = 0; m < tcgnab; m++) {
+      uax[m] = uad[m][i][0];
+      uay[m] = uad[m][i][1];
+      uaz[m] = uad[m][i][2];
+      uaxp[m] = uap[m][i][0];
+      uayp[m] = uap[m][i][1];
+      uazp[m] = uap[m][i][2];
+      ubx[m] = ubd[m][i][0];
+      uby[m] = ubd[m][i][1];
+      ubz[m] = ubd[m][i][2];
+      ubxp[m] = ubp[m][i][0];
+      ubyp[m] = ubp[m][i][1];
+      ubzp[m] = ubp[m][i][2];
+    }
+
+    if (amoeba) {
+      pdi = pdamp[itype];
+      pti = thole[itype];
+    } else {
+      corei = pcore[iclass];
+      alphai = palpha[iclass];
+      vali = pval[i];
+    }
+
+    // evaluate all sites within the cutoff distance
+
+    for (jj = 0; jj < jnum; jj++) {
+      jextra = jlist[jj];
+      j = jextra & NEIGHMASK15;
+
+      xr = x[j][0] - xi;
+      yr = x[j][1] - yi;
+      zr = x[j][2] - zi;
+      r2 = xr*xr + yr*yr + zr*zr;
+      if (r2 > off2) continue;
+
+      jtype = amtype[j];
+      jclass = amtype2class[jtype];
+      jgroup = amgroup[j];
+
+      if (amoeba) {
+        factor_wscale = special_polar_wscale[sbmask15(jextra)];
+        if (igroup == jgroup) {
+          factor_pscale = special_polar_piscale[sbmask15(jextra)];
+          factor_dscale = polar_dscale;
+          factor_uscale = polar_uscale;
+        } else {
+          factor_pscale = special_polar_pscale[sbmask15(jextra)];
+          factor_dscale = factor_uscale = 1.0;
+        }
+
+      } else {
+        factor_wscale = special_polar_wscale[sbmask15(jextra)];
+        if (igroup == jgroup) {
+          factor_dscale = factor_pscale = special_polar_piscale[sbmask15(jextra)];
+          factor_uscale = polar_uscale;
+        } else {
+          factor_dscale = factor_pscale = special_polar_pscale[sbmask15(jextra)];
+          factor_uscale = 1.0;
+        }
+      }
+
+      r = sqrt(r2);
+      ck = rpole[j][0];
+      dkx = rpole[j][1];
+      dky = rpole[j][2];
+      dkz = rpole[j][3];
+      qkxx = rpole[j][4];
+      qkxy = rpole[j][5];
+      qkxz = rpole[j][6];
+      qkyy = rpole[j][8];
+      qkyz = rpole[j][9];
+      qkzz = rpole[j][12];
+      ukx = uind[j][0];
+      uky = uind[j][1];
+      ukz = uind[j][2];
+      ukxp = uinp[j][0];
+      ukyp = uinp[j][1];
+      ukzp = uinp[j][2];
+
+      // intermediates involving moments and separation distance
+
+      dir = dix*xr + diy*yr + diz*zr;
+      qix = qixx*xr + qixy*yr + qixz*zr;
+      qiy = qixy*xr + qiyy*yr + qiyz*zr;
+      qiz = qixz*xr + qiyz*yr + qizz*zr;
+      qir = qix*xr + qiy*yr + qiz*zr;
+      dkr = dkx*xr + dky*yr + dkz*zr;
+      qkx = qkxx*xr + qkxy*yr + qkxz*zr;
+      qky = qkxy*xr + qkyy*yr + qkyz*zr;
+      qkz = qkxz*xr + qkyz*yr + qkzz*zr;
+      qkr = qkx*xr + qky*yr + qkz*zr;
+      uir = uix*xr + uiy*yr + uiz*zr;
+      uirp = uixp*xr + uiyp*yr + uizp*zr;
+      ukr = ukx*xr + uky*yr + ukz*zr;
+      ukrp = ukxp*xr + ukyp*yr + ukzp*zr;
+
+      // get reciprocal distance terms for this interaction
+
+      rr1 = felec / r;
+      rr3 = rr1 / r2;
+      rr5 = 3.0 * rr3 / r2;
+      rr7 = 5.0 * rr5 / r2;
+      rr9 = 7.0 * rr7 / r2;
+
+      // calculate the real space Ewald error function terms
+
+      ralpha = aewald * r;
+      bn[0] = erfc(ralpha) / r;
+      alsq2 = 2.0 * aewald*aewald;
+      alsq2n = 0.0;
+      if (aewald > 0.0) alsq2n = 1.0 / (MY_PIS*aewald);
+      exp2a = exp(-ralpha*ralpha);
+
+      for (m = 1; m <= 4; m++) {
+        bfac = (double) (m+m-1);
+        alsq2n = alsq2 * alsq2n;
+        bn[m] = (bfac*bn[m-1]+alsq2n*exp2a) / r2;
+      }
+      for (m = 0; m < 5; m++) bn[m] *= felec;
+
+      // apply Thole polarization damping to scale factors
+
+      sc3 = 1.0;
+      sc5 = 1.0;
+      sc7 = 1.0;
+      for (k = 0; k < 3; k++) {
+        rc3[k] = 0.0;
+        rc5[k] = 0.0;
+        rc7[k] = 0.0;
+      }
+
+      // apply Thole polarization damping to scale factors
+
+      if (amoeba) {
+        damp = pdi * pdamp[jtype];
+        if (damp != 0.0) {
+          pgamma = MIN(pti,thole[jtype]);
+          damp = pgamma * cube(r/damp);
+          if (damp < 50.0) {
+            expdamp = exp(-damp);
+            sc3 = 1.0 - expdamp;
+            sc5 = 1.0 - (1.0+damp)*expdamp;
+            sc7 = 1.0 - (1.0+damp+0.6*damp*damp) * expdamp;
+            temp3 = 3.0 * damp * expdamp / r2;
+            temp5 = damp;
+            temp7 = -0.2 + 0.6*damp;
+            rc3[0] = xr * temp3;
+            rc3[1] = yr * temp3;
+            rc3[2] = zr * temp3;
+            rc5[0] = rc3[0] * temp5;
+            rc5[1] = rc3[1] * temp5;
+            rc5[2] = rc3[2] * temp5;
+            rc7[0] = rc5[0] * temp7;
+            rc7[1] = rc5[1] * temp7;
+            rc7[2] = rc5[2] * temp7;
+          }
+
+          psc3 = 1.0 - sc3*factor_pscale;
+          psc5 = 1.0 - sc5*factor_pscale;
+          psc7 = 1.0 - sc7*factor_pscale;
+          dsc3 = 1.0 - sc3*factor_dscale;
+          dsc5 = 1.0 - sc5*factor_dscale;
+          dsc7 = 1.0 - sc7*factor_dscale;
+          usc3 = 1.0 - sc3*factor_uscale;
+          usc5 = 1.0 - sc5*factor_uscale;
+          psr3 = bn[1] - psc3*rr3;
+          psr5 = bn[2] - psc5*rr5;
+          psr7 = bn[3] - psc7*rr7;
+          dsr3 = bn[1] - dsc3*rr3;
+          dsr5 = bn[2] - dsc5*rr5;
+          dsr7 = bn[3] - dsc7*rr7;
+          usr5 = bn[2] - usc5*rr5;
+          for (k = 0; k < 3; k++) {
+            prc3[k] = rc3[k] * factor_pscale;
+            prc5[k] = rc5[k] * factor_pscale;
+            prc7[k] = rc7[k] * factor_pscale;
+            drc3[k] = rc3[k] * factor_dscale;
+            drc5[k] = rc5[k] * factor_dscale;
+            drc7[k] = rc7[k] * factor_dscale;
+            urc3[k] = rc3[k] * factor_uscale;
+            urc5[k] = rc5[k] * factor_uscale;
+          }
+        } else {
+          // avoid uninitialized data access when damp == 0.0
+          psc3 = psc5 = psc7 = dsc3 = dsc5 = dsc7 = usc3 = usc5 = 0.0;
+          psr3 = psr5 = psr7 = dsr3 = dsr5 = dsr7 = usr5 = 0.0;
+          prc3[0] = prc3[1] = prc3[2] = 0.0;
+          drc3[0] = drc3[1] = drc3[2] = 0.0;
+          prc5[0] = prc5[1] = prc5[2] = 0.0;
+          drc5[0] = drc5[1] = drc5[2] = 0.0;
+          prc7[0] = prc7[1] = prc7[2] = 0.0;
+          drc7[0] = drc7[1] = drc7[2] = 0.0;
+          urc3[0] = urc3[1] = urc3[2] = 0.0;
+          urc5[0] = urc5[1] = urc5[2] = 0.0;
+        }
+
+      // apply charge penetration damping to scale factors
+
+      } else {
+        corek = pcore[jclass];
+        alphak = palpha[jclass];
+        valk = pval[j];
+        damppole(r,9,alphai,alphak,dmpi,dmpk,dmpik);
+        rr3core = bn[1] - (1.0-factor_dscale)*rr3;
+        rr5core = bn[2] - (1.0-factor_dscale)*rr5;
+        rr3i = bn[1] - (1.0-factor_dscale*dmpi[2])*rr3;
+        rr5i = bn[2] - (1.0-factor_dscale*dmpi[4])*rr5;
+        rr7i = bn[3] - (1.0-factor_dscale*dmpi[6])*rr7;
+        rr9i = bn[4] - (1.0-factor_dscale*dmpi[8])*rr9;
+        rr3k = bn[1] - (1.0-factor_dscale*dmpk[2])*rr3;
+        rr5k = bn[2] - (1.0-factor_dscale*dmpk[4])*rr5;
+        rr7k = bn[3] - (1.0-factor_dscale*dmpk[6])*rr7;
+        rr9k = bn[4] - (1.0-factor_dscale*dmpk[8])*rr9;
+        rr5ik = bn[2] - (1.0-factor_wscale*dmpik[4])*rr5;
+        rr7ik = bn[3] - (1.0-factor_wscale*dmpik[6])*rr7;
+      }
+
+      // get the induced dipole field used for dipole torques
+
+      if (amoeba) {
+        tix3 = psr3*ukx + dsr3*ukxp;
+        tiy3 = psr3*uky + dsr3*ukyp;
+        tiz3 = psr3*ukz + dsr3*ukzp;
+        tkx3 = psr3*uix + dsr3*uixp;
+        tky3 = psr3*uiy + dsr3*uiyp;
+        tkz3 = psr3*uiz + dsr3*uizp;
+        tuir = -psr5*ukr - dsr5*ukrp;
+        tukr = -psr5*uir - dsr5*uirp;
+      } else {
+        tix3 = 2.0*rr3i*ukx;
+        tiy3 = 2.0*rr3i*uky;
+        tiz3 = 2.0*rr3i*ukz;
+        tkx3 = 2.0*rr3k*uix;
+        tky3 = 2.0*rr3k*uiy;
+        tkz3 = 2.0*rr3k*uiz;
+        tuir = -2.0*rr5i*ukr;
+        tukr = -2.0*rr5k*uir;
+      }
+
+      ufld[i][0] += tix3 + xr*tuir;
+      ufld[i][1] += tiy3 + yr*tuir;
+      ufld[i][2] += tiz3 + zr*tuir;
+      ufld[j][0] += tkx3 + xr*tukr;
+      ufld[j][1] += tky3 + yr*tukr;
+      ufld[j][2] += tkz3 + zr*tukr;
+
+      // get induced dipole field gradient used for quadrupole torques
+
+      if (amoeba) {
+        tix5 = 2.0 * (psr5*ukx+dsr5*ukxp);
+        tiy5 = 2.0 * (psr5*uky+dsr5*ukyp);
+        tiz5 = 2.0 * (psr5*ukz+dsr5*ukzp);
+        tkx5 = 2.0 * (psr5*uix+dsr5*uixp);
+        tky5 = 2.0 * (psr5*uiy+dsr5*uiyp);
+        tkz5 = 2.0 * (psr5*uiz+dsr5*uizp);
+        tuir = -psr7*ukr - dsr7*ukrp;
+        tukr = -psr7*uir - dsr7*uirp;
+
+      } else {
+        tix5 = 4.0 * (rr5i*ukx);
+        tiy5 = 4.0 * (rr5i*uky);
+        tiz5 = 4.0 * (rr5i*ukz);
+        tkx5 = 4.0 * (rr5k*uix);
+        tky5 = 4.0 * (rr5k*uiy);
+        tkz5 = 4.0 * (rr5k*uiz);
+        tuir = -2.0*rr7i*ukr;
+        tukr = -2.0*rr7k*uir;
+      }
+
+      dufld[i][0] += xr*tix5 + xr*xr*tuir;
+      dufld[i][1] += xr*tiy5 + yr*tix5 + 2.0*xr*yr*tuir;
+      dufld[i][2] += yr*tiy5 + yr*yr*tuir;
+      dufld[i][3] += xr*tiz5 + zr*tix5 + 2.0*xr*zr*tuir;
+      dufld[i][4] += yr*tiz5 + zr*tiy5 + 2.0*yr*zr*tuir;
+      dufld[i][5] += zr*tiz5 + zr*zr*tuir;
+
+      dufld[j][0] -= xr*tkx5 + xr*xr*tukr;
+      dufld[j][1] -= xr*tky5 + yr*tkx5 + 2.0*xr*yr*tukr;
+      dufld[j][2] -= yr*tky5 + yr*yr*tukr;
+      dufld[j][3] -= xr*tkz5 + zr*tkx5 + 2.0*xr*zr*tukr;
+      dufld[j][4] -= yr*tkz5 + zr*tky5 + 2.0*yr*zr*tukr;
+      dufld[j][5] -= zr*tkz5 + zr*zr*tukr;
+
+      // get the dEd/dR terms used for direct polarization force
+
+      if (amoeba) {
+        term1 = bn[2] - dsc3*rr5;
+        term2 = bn[3] - dsc5*rr7;
+        term3 = -dsr3 + term1*xr*xr - rr3*xr*drc3[0];
+        term4 = rr3*drc3[0] - term1*xr - dsr5*xr;
+        term5 = term2*xr*xr - dsr5 - rr5*xr*drc5[0];
+        term6 = (bn[4]-dsc7*rr9)*xr*xr - bn[3] - rr7*xr*drc7[0];
+        term7 = rr5*drc5[0] - 2.0*bn[3]*xr + (dsc5+1.5*dsc7)*rr7*xr;
+        tixx = ci*term3 + dix*term4 + dir*term5 +
+          2.0*dsr5*qixx + (qiy*yr+qiz*zr)*dsc7*rr7 + 2.0*qix*term7 + qir*term6;
+        tkxx = ck*term3 - dkx*term4 - dkr*term5 +
+          2.0*dsr5*qkxx + (qky*yr+qkz*zr)*dsc7*rr7 + 2.0*qkx*term7 + qkr*term6;
+        term3 = -dsr3 + term1*yr*yr - rr3*yr*drc3[1];
+        term4 = rr3*drc3[1] - term1*yr - dsr5*yr;
+        term5 = term2*yr*yr - dsr5 - rr5*yr*drc5[1];
+        term6 = (bn[4]-dsc7*rr9)*yr*yr - bn[3] - rr7*yr*drc7[1];
+        term7 = rr5*drc5[1] - 2.0*bn[3]*yr + (dsc5+1.5*dsc7)*rr7*yr;
+        tiyy = ci*term3 + diy*term4 + dir*term5 +
+          2.0*dsr5*qiyy + (qix*xr+qiz*zr)*dsc7*rr7 + 2.0*qiy*term7 + qir*term6;
+        tkyy = ck*term3 - dky*term4 - dkr*term5 +
+          2.0*dsr5*qkyy + (qkx*xr+qkz*zr)*dsc7*rr7 + 2.0*qky*term7 + qkr*term6;
+        term3 = -dsr3 + term1*zr*zr - rr3*zr*drc3[2];
+        term4 = rr3*drc3[2] - term1*zr - dsr5*zr;
+        term5 = term2*zr*zr - dsr5 - rr5*zr*drc5[2];
+        term6 = (bn[4]-dsc7*rr9)*zr*zr - bn[3] - rr7*zr*drc7[2];
+        term7 = rr5*drc5[2] - 2.0*bn[3]*zr + (dsc5+1.5*dsc7)*rr7*zr;
+        tizz = ci*term3 + diz*term4 + dir*term5 +
+          2.0*dsr5*qizz + (qix*xr+qiy*yr)*dsc7*rr7 + 2.0*qiz*term7 + qir*term6;
+        tkzz = ck*term3 - dkz*term4 - dkr*term5 +
+          2.0*dsr5*qkzz + (qkx*xr+qky*yr)*dsc7*rr7 + 2.0*qkz*term7 + qkr*term6;
+        term3 = term1*xr*yr - rr3*yr*drc3[0];
+        term4 = rr3*drc3[0] - term1*xr;
+        term5 = term2*xr*yr - rr5*yr*drc5[0];
+        term6 = (bn[4]-dsc7*rr9)*xr*yr - rr7*yr*drc7[0];
+        term7 = rr5*drc5[0] - term2*xr;
+        tixy = ci*term3 - dsr5*dix*yr + diy*term4 + dir*term5 +
+          2.0*dsr5*qixy - 2.0*dsr7*yr*qix + 2.0*qiy*term7 + qir*term6;
+        tkxy = ck*term3 + dsr5*dkx*yr - dky*term4 - dkr*term5 +
+          2.0*dsr5*qkxy - 2.0*dsr7*yr*qkx + 2.0*qky*term7 + qkr*term6;
+        term3 = term1*xr*zr - rr3*zr*drc3[0];
+        term5 = term2*xr*zr - rr5*zr*drc5[0];
+        term6 = (bn[4]-dsc7*rr9)*xr*zr - rr7*zr*drc7[0];
+        tixz = ci*term3 - dsr5*dix*zr + diz*term4 + dir*term5 +
+          2.0*dsr5*qixz - 2.0*dsr7*zr*qix + 2.0*qiz*term7 + qir*term6;
+        tkxz = ck*term3 + dsr5*dkx*zr - dkz*term4 - dkr*term5 +
+          2.0*dsr5*qkxz - 2.0*dsr7*zr*qkx + 2.0*qkz*term7 + qkr*term6;
+        term3 = term1*yr*zr - rr3*zr*drc3[1];
+        term4 = rr3*drc3[1] - term1*yr;
+        term5 = term2*yr*zr - rr5*zr*drc5[1];
+        term6 = (bn[4]-dsc7*rr9)*yr*zr - rr7*zr*drc7[1];
+        term7 = rr5*drc5[1] - term2*yr;
+        tiyz = ci*term3 - dsr5*diy*zr + diz*term4 + dir*term5 +
+          2.0*dsr5*qiyz - 2.0*dsr7*zr*qiy + 2.0*qiz*term7 + qir*term6;
+        tkyz = ck*term3 + dsr5*dky*zr - dkz*term4 - dkr*term5 +
+          2.0*dsr5*qkyz - 2.0*dsr7*zr*qky + 2.0*qkz*term7 + qkr*term6;
+        depx = tixx*ukxp + tixy*ukyp + tixz*ukzp - tkxx*uixp - tkxy*uiyp - tkxz*uizp;
+        depy = tixy*ukxp + tiyy*ukyp + tiyz*ukzp - tkxy*uixp - tkyy*uiyp - tkyz*uizp;
+        depz = tixz*ukxp + tiyz*ukyp + tizz*ukzp - tkxz*uixp - tkyz*uiyp - tkzz*uizp;
+        frcx = depx;
+        frcy = depy;
+        frcz = depz;
+
+        // get the dEp/dR terms used for direct polarization force
+
+        term1 = bn[2] - psc3*rr5;
+        term2 = bn[3] - psc5*rr7;
+        term3 = -psr3 + term1*xr*xr - rr3*xr*prc3[0];
+        term4 = rr3*prc3[0] - term1*xr - psr5*xr;
+        term5 = term2*xr*xr - psr5 - rr5*xr*prc5[0];
+        term6 = (bn[4]-psc7*rr9)*xr*xr - bn[3] - rr7*xr*prc7[0];
+        term7 = rr5*prc5[0] - 2.0*bn[3]*xr + (psc5+1.5*psc7)*rr7*xr;
+        tixx = ci*term3 + dix*term4 + dir*term5 +
+          2.0*psr5*qixx + (qiy*yr+qiz*zr)*psc7*rr7 + 2.0*qix*term7 + qir*term6;
+        tkxx = ck*term3 - dkx*term4 - dkr*term5 +
+          2.0*psr5*qkxx + (qky*yr+qkz*zr)*psc7*rr7 + 2.0*qkx*term7 + qkr*term6;
+        term3 = -psr3 + term1*yr*yr - rr3*yr*prc3[1];
+        term4 = rr3*prc3[1] - term1*yr - psr5*yr;
+        term5 = term2*yr*yr - psr5 - rr5*yr*prc5[1];
+        term6 = (bn[4]-psc7*rr9)*yr*yr - bn[3] - rr7*yr*prc7[1];
+        term7 = rr5*prc5[1] - 2.0*bn[3]*yr + (psc5+1.5*psc7)*rr7*yr;
+        tiyy = ci*term3 + diy*term4 + dir*term5 +
+          2.0*psr5*qiyy + (qix*xr+qiz*zr)*psc7*rr7 + 2.0*qiy*term7 + qir*term6;
+        tkyy = ck*term3 - dky*term4 - dkr*term5 +
+          2.0*psr5*qkyy + (qkx*xr+qkz*zr)*psc7*rr7 + 2.0*qky*term7 + qkr*term6;
+        term3 = -psr3 + term1*zr*zr - rr3*zr*prc3[2];
+        term4 = rr3*prc3[2] - term1*zr - psr5*zr;
+        term5 = term2*zr*zr - psr5 - rr5*zr*prc5[2];
+        term6 = (bn[4]-psc7*rr9)*zr*zr - bn[3] - rr7*zr*prc7[2];
+        term7 = rr5*prc5[2] - 2.0*bn[3]*zr + (psc5+1.5*psc7)*rr7*zr;
+        tizz = ci*term3 + diz*term4 + dir*term5 +
+          2.0*psr5*qizz + (qix*xr+qiy*yr)*psc7*rr7 + 2.0*qiz*term7 + qir*term6;
+        tkzz = ck*term3 - dkz*term4 - dkr*term5 +
+          2.0*psr5*qkzz + (qkx*xr+qky*yr)*psc7*rr7 + 2.0*qkz*term7 + qkr*term6;
+        term3 = term1*xr*yr - rr3*yr*prc3[0];
+        term4 = rr3*prc3[0] - term1*xr;
+        term5 = term2*xr*yr - rr5*yr*prc5[0];
+        term6 = (bn[4]-psc7*rr9)*xr*yr - rr7*yr*prc7[0];
+        term7 = rr5*prc5[0] - term2*xr;
+        tixy = ci*term3 - psr5*dix*yr + diy*term4 + dir*term5 +
+          2.0*psr5*qixy - 2.0*psr7*yr*qix + 2.0*qiy*term7 + qir*term6;
+        tkxy = ck*term3 + psr5*dkx*yr - dky*term4 - dkr*term5 +
+          2.0*psr5*qkxy - 2.0*psr7*yr*qkx + 2.0*qky*term7 + qkr*term6;
+        term3 = term1*xr*zr - rr3*zr*prc3[0];
+        term5 = term2*xr*zr - rr5*zr*prc5[0];
+        term6 = (bn[4]-psc7*rr9)*xr*zr - rr7*zr*prc7[0];
+        tixz = ci*term3 - psr5*dix*zr + diz*term4 + dir*term5 +
+          2.0*psr5*qixz - 2.0*psr7*zr*qix + 2.0*qiz*term7 + qir*term6;
+        tkxz = ck*term3 + psr5*dkx*zr - dkz*term4 - dkr*term5 +
+          2.0*psr5*qkxz - 2.0*psr7*zr*qkx + 2.0*qkz*term7 + qkr*term6;
+        term3 = term1*yr*zr - rr3*zr*prc3[1];
+        term4 = rr3*prc3[1] - term1*yr;
+        term5 = term2*yr*zr - rr5*zr*prc5[1];
+        term6 = (bn[4]-psc7*rr9)*yr*zr - rr7*zr*prc7[1];
+        term7 = rr5*prc5[1] - term2*yr;
+        tiyz = ci*term3 - psr5*diy*zr + diz*term4 + dir*term5 +
+          2.0*psr5*qiyz - 2.0*psr7*zr*qiy + 2.0*qiz*term7 + qir*term6;
+        tkyz = ck*term3 + psr5*dky*zr - dkz*term4 - dkr*term5 +
+          2.0*psr5*qkyz - 2.0*psr7*zr*qky + 2.0*qkz*term7 + qkr*term6;
+        depx = tixx*ukx + tixy*uky + tixz*ukz - tkxx*uix - tkxy*uiy - tkxz*uiz;
+        depy = tixy*ukx + tiyy*uky + tiyz*ukz - tkxy*uix - tkyy*uiy - tkyz*uiz;
+        depz = tixz*ukx + tiyz*uky + tizz*ukz - tkxz*uix - tkyz*uiy - tkzz*uiz;
+        frcx = frcx + depx;
+        frcy = frcy + depy;
+        frcz = frcz + depz;
+
+      // get the field gradient for direct polarization force
+
+      } else {
+        term1i = rr3i - rr5i*xr*xr;
+        term1core = rr3core - rr5core*xr*xr;
+        term2i = 2.0*rr5i*xr ;
+        term3i = rr7i*xr*xr - rr5i;
+        term4i = 2.0*rr5i;
+        term5i = 5.0*rr7i*xr;
+        term6i = rr9i*xr*xr;
+        term1k = rr3k - rr5k*xr*xr;
+        term2k = 2.0*rr5k*xr;
+        term3k = rr7k*xr*xr - rr5k;
+        term4k = 2.0*rr5k;
+        term5k = 5.0*rr7k*xr;
+        term6k = rr9k*xr*xr;
+        tixx = vali*term1i + corei*term1core + dix*term2i - dir*term3i -
+          qixx*term4i + qix*term5i - qir*term6i + (qiy*yr+qiz*zr)*rr7i;
+        tkxx = valk*term1k + corek*term1core - dkx*term2k + dkr*term3k -
+          qkxx*term4k + qkx*term5k - qkr*term6k + (qky*yr+qkz*zr)*rr7k;
+        term1i = rr3i - rr5i*yr*yr;
+        term1core = rr3core - rr5core*yr*yr;
+        term2i = 2.0*rr5i*yr;
+        term3i = rr7i*yr*yr - rr5i;
+        term4i = 2.0*rr5i;
+        term5i = 5.0*rr7i*yr;
+        term6i = rr9i*yr*yr;
+        term1k = rr3k - rr5k*yr*yr;
+        term2k = 2.0*rr5k*yr;
+        term3k = rr7k*yr*yr - rr5k;
+        term4k = 2.0*rr5k;
+        term5k = 5.0*rr7k*yr;
+        term6k = rr9k*yr*yr;
+        tiyy = vali*term1i + corei*term1core + diy*term2i - dir*term3i -
+          qiyy*term4i + qiy*term5i - qir*term6i + (qix*xr+qiz*zr)*rr7i;
+        tkyy = valk*term1k + corek*term1core - dky*term2k + dkr*term3k -
+          qkyy*term4k + qky*term5k - qkr*term6k + (qkx*xr+qkz*zr)*rr7k;
+        term1i = rr3i - rr5i*zr*zr;
+        term1core = rr3core - rr5core*zr*zr;
+        term2i = 2.0*rr5i*zr;
+        term3i = rr7i*zr*zr - rr5i;
+        term4i = 2.0*rr5i;
+        term5i = 5.0*rr7i*zr;
+        term6i = rr9i*zr*zr;
+        term1k = rr3k - rr5k*zr*zr;
+        term2k = 2.0*rr5k*zr;
+        term3k = rr7k*zr*zr - rr5k;
+        term4k = 2.0*rr5k;
+        term5k = 5.0*rr7k*zr;
+        term6k = rr9k*zr*zr;
+        tizz = vali*term1i + corei*term1core + diz*term2i - dir*term3i -
+          qizz*term4i + qiz*term5i - qir*term6i + (qix*xr+qiy*yr)*rr7i;
+        tkzz = valk*term1k + corek*term1core - dkz*term2k + dkr*term3k -
+          qkzz*term4k + qkz*term5k - qkr*term6k + (qkx*xr+qky*yr)*rr7k;
+        term2i = rr5i*xr ;
+        term1i = yr * term2i;
+        term1core = rr5core*xr*yr;
+        term3i = rr5i*yr;
+        term4i = yr * (rr7i*xr);
+        term5i = 2.0*rr5i;
+        term6i = 2.0*rr7i*xr;
+        term7i = 2.0*rr7i*yr;
+        term8i = yr*rr9i*xr;
+        term2k = rr5k*xr;
+        term1k = yr * term2k;
+        term3k = rr5k*yr;
+        term4k = yr * (rr7k*xr);
+        term5k = 2.0*rr5k;
+        term6k = 2.0*rr7k*xr;
+        term7k = 2.0*rr7k*yr;
+        term8k = yr*rr9k*xr;
+        tixy = -vali*term1i - corei*term1core + diy*term2i + dix*term3i -
+          dir*term4i - qixy*term5i + qiy*term6i + qix*term7i - qir*term8i;
+        tkxy = -valk*term1k - corek*term1core - dky*term2k - dkx*term3k +
+          dkr*term4k - qkxy*term5k + qky*term6k + qkx*term7k - qkr*term8k;
+        term2i = rr5i*xr;
+        term1i = zr * term2i;
+        term1core = rr5core*xr*zr;
+        term3i = rr5i*zr;
+        term4i = zr * (rr7i*xr);
+        term5i = 2.0*rr5i;
+        term6i = 2.0*rr7i*xr;
+        term7i = 2.0*rr7i*zr;
+        term8i = zr*rr9i*xr;
+        term2k = rr5k*xr;
+        term1k = zr * term2k;
+        term3k = rr5k*zr;
+        term4k = zr * (rr7k*xr);
+        term5k = 2.0*rr5k;
+        term6k = 2.0*rr7k*xr;
+        term7k = 2.0*rr7k*zr;
+        term8k = zr*rr9k*xr;
+        tixz = -vali*term1i - corei*term1core + diz*term2i + dix*term3i -
+          dir*term4i - qixz*term5i + qiz*term6i + qix*term7i - qir*term8i;
+        tkxz = -valk*term1k - corek*term1core - dkz*term2k - dkx*term3k +
+          dkr*term4k - qkxz*term5k + qkz*term6k + qkx*term7k - qkr*term8k;
+        term2i = rr5i*yr;
+        term1i = zr * term2i;
+        term1core = rr5core*yr*zr;
+        term3i = rr5i*zr;
+        term4i = zr * (rr7i*yr);
+        term5i = 2.0*rr5i;
+        term6i = 2.0*rr7i*yr;
+        term7i = 2.0*rr7i*zr;
+        term8i = zr*rr9i*yr;
+        term2k = rr5k*yr;
+        term1k = zr * term2k;
+        term3k = rr5k*zr;
+        term4k = zr * (rr7k*yr);
+        term5k = 2.0*rr5k;
+        term6k = 2.0*rr7k*yr;
+        term7k = 2.0*rr7k*zr;
+        term8k = zr*rr9k*yr;
+        tiyz = -vali*term1i - corei*term1core + diz*term2i + diy*term3i -
+          dir*term4i - qiyz*term5i + qiz*term6i + qiy*term7i - qir*term8i;
+        tkyz = -valk*term1k - corek*term1core - dkz*term2k - dky*term3k +
+          dkr*term4k - qkyz*term5k + qkz*term6k + qky*term7k - qkr*term8k;
+        depx = tixx*ukx + tixy*uky + tixz*ukz - tkxx*uix - tkxy*uiy - tkxz*uiz;
+        depy = tixy*ukx + tiyy*uky + tiyz*ukz - tkxy*uix - tkyy*uiy - tkyz*uiz;
+        depz = tixz*ukx + tiyz*uky + tizz*ukz - tkxz*uix - tkyz*uiy - tkzz*uiz;
+        frcx = -2.0 * depx;
+        frcy = -2.0 * depy;
+        frcz = -2.0 * depz;
+      }
+
+      // get the dtau/dr terms used for mutual polarization force
+
+      if (poltyp == MUTUAL && amoeba) {
+        term1 = bn[2] - usc3*rr5;
+        term2 = bn[3] - usc5*rr7;
+        term3 = usr5 + term1;
+        term4 = rr3 * factor_uscale;
+        term5 = -xr*term3 + rc3[0]*term4;
+        term6 = -usr5 + xr*xr*term2 - rr5*xr*urc5[0];
+        tixx = uix*term5 + uir*term6;
+        tkxx = ukx*term5 + ukr*term6;
+        term5 = -yr*term3 + rc3[1]*term4;
+        term6 = -usr5 + yr*yr*term2 - rr5*yr*urc5[1];
+        tiyy = uiy*term5 + uir*term6;
+        tkyy = uky*term5 + ukr*term6;
+        term5 = -zr*term3 + rc3[2]*term4;
+        term6 = -usr5 + zr*zr*term2 - rr5*zr*urc5[2];
+        tizz = uiz*term5 + uir*term6;
+        tkzz = ukz*term5 + ukr*term6;
+        term4 = -usr5 * yr;
+        term5 = -xr*term1 + rr3*urc3[0];
+        term6 = xr*yr*term2 - rr5*yr*urc5[0];
+        tixy = uix*term4 + uiy*term5 + uir*term6;
+        tkxy = ukx*term4 + uky*term5 + ukr*term6;
+        term4 = -usr5 * zr;
+        term6 = xr*zr*term2 - rr5*zr*urc5[0];
+        tixz = uix*term4 + uiz*term5 + uir*term6;
+        tkxz = ukx*term4 + ukz*term5 + ukr*term6;
+        term5 = -yr*term1 + rr3*urc3[1];
+        term6 = yr*zr*term2 - rr5*zr*urc5[1];
+        tiyz = uiy*term4 + uiz*term5 + uir*term6;
+        tkyz = uky*term4 + ukz*term5 + ukr*term6;
+        depx = tixx*ukxp + tixy*ukyp + tixz*ukzp
+          + tkxx*uixp + tkxy*uiyp + tkxz*uizp;
+        depy = tixy*ukxp + tiyy*ukyp + tiyz*ukzp
+          + tkxy*uixp + tkyy*uiyp + tkyz*uizp;
+        depz = tixz*ukxp + tiyz*ukyp + tizz*ukzp
+          + tkxz*uixp + tkyz*uiyp + tkzz*uizp;
+        frcx = frcx + depx;
+        frcy = frcy + depy;
+        frcz = frcz + depz;
+
+      // get the dtau/dr terms used for mutual polarization force
+
+      } else if (poltyp == MUTUAL && !amoeba) {
+        term1 = 2.0 * rr5ik;
+        term2 = term1*xr;
+        term3 = rr5ik - rr7ik*xr*xr;
+        tixx = uix*term2 + uir*term3;
+        tkxx = ukx*term2 + ukr*term3;
+        term2 = term1*yr;
+        term3 = rr5ik - rr7ik*yr*yr;
+        tiyy = uiy*term2 + uir*term3;
+        tkyy = uky*term2 + ukr*term3;
+        term2 = term1*zr;
+        term3 = rr5ik - rr7ik*zr*zr;
+        tizz = uiz*term2 + uir*term3;
+        tkzz = ukz*term2 + ukr*term3;
+        term1 = rr5ik*yr;
+        term2 = rr5ik*xr;
+        term3 = yr * (rr7ik*xr);
+        tixy = uix*term1 + uiy*term2 - uir*term3;
+        tkxy = ukx*term1 + uky*term2 - ukr*term3;
+        term1 = rr5ik * zr;
+        term3 = zr * (rr7ik*xr);
+        tixz = uix*term1 + uiz*term2 - uir*term3;
+        tkxz = ukx*term1 + ukz*term2 - ukr*term3;
+        term2 = rr5ik*yr;
+        term3 = zr * (rr7ik*yr);
+        tiyz = uiy*term1 + uiz*term2 - uir*term3;
+        tkyz = uky*term1 + ukz*term2 - ukr*term3;
+        depx = tixx*ukxp + tixy*ukyp + tixz*ukzp + tkxx*uixp + tkxy*uiyp + tkxz*uizp;
+        depy = tixy*ukxp + tiyy*ukyp + tiyz*ukzp + tkxy*uixp + tkyy*uiyp + tkyz*uizp;
+        depz = tixz*ukxp + tiyz*ukyp + tizz*ukzp + tkxz*uixp + tkyz*uiyp + tkzz*uizp;
+        frcx = frcx - depx;
+        frcy = frcy - depy;
+        frcz = frcz - depz;
+
+      // get the dtau/dr terms used for OPT polarization force
+
+      } else if (poltyp == OPT && amoeba) {
+        for (k = 0; k < optorder; k++) {
+          uirm = uopt[i][k][0]*xr + uopt[i][k][1]*yr + uopt[i][k][2]*zr;
+          for (m = 0; m < optorder-k; m++) {
+            ukrm = uopt[j][m][0]*xr + uopt[j][m][1]*yr + uopt[j][m][2]*zr;
+            term1 = bn[2] - usc3*rr5;
+            term2 = bn[3] - usc5*rr7;
+            term3 = usr5 + term1;
+            term4 = rr3 * factor_uscale;
+            term5 = -xr*term3 + rc3[0]*term4;
+            term6 = -usr5 + xr*xr*term2 - rr5*xr*urc5[0];
+            tixx = uopt[i][k][0]*term5 + uirm*term6;
+            tkxx = uopt[j][m][0]*term5 + ukrm*term6;
+            term5 = -yr*term3 + rc3[1]*term4;
+            term6 = -usr5 + yr*yr*term2 - rr5*yr*urc5[1];
+            tiyy = uopt[i][k][1]*term5 + uirm*term6;
+            tkyy = uopt[j][m][1]*term5 + ukrm*term6;
+            term5 = -zr*term3 + rc3[2]*term4;
+            term6 = -usr5 + zr*zr*term2 - rr5*zr*urc5[2];
+            tizz = uopt[i][k][2]*term5 + uirm*term6;
+            tkzz = uopt[j][m][2]*term5 + ukrm*term6;
+            term4 = -usr5 * yr;
+            term5 = -xr*term1 + rr3*urc3[0];
+            term6 = xr*yr*term2 - rr5*yr*urc5[0];
+            tixy = uopt[i][k][0]*term4 + uopt[i][k][1]*term5 + uirm*term6;
+            tkxy = uopt[j][m][0]*term4 + uopt[j][m][1]*term5 + ukrm*term6;
+            term4 = -usr5 * zr;
+            term6 = xr*zr*term2 - rr5*zr*urc5[0];
+            tixz = uopt[i][k][0]*term4 + uopt[i][k][2]*term5 + uirm*term6;
+            tkxz = uopt[j][m][0]*term4 + uopt[j][m][2]*term5 + ukrm*term6;
+            term5 = -yr*term1 + rr3*urc3[1];
+            term6 = yr*zr*term2 - rr5*zr*urc5[1];
+            tiyz = uopt[i][k][1]*term4 + uopt[i][k][2]*term5 + uirm*term6;
+            tkyz = uopt[j][m][1]*term4 + uopt[j][m][2]*term5 + ukrm*term6;
+            depx = tixx*uoptp[j][m][0] + tkxx*uoptp[i][k][0] + tixy*uoptp[j][m][1] +
+              tkxy*uoptp[i][k][1] + tixz*uoptp[j][m][2] + tkxz*uoptp[i][k][2];
+            depy = tixy*uoptp[j][m][0] + tkxy*uoptp[i][k][0] + tiyy*uoptp[j][m][1] +
+              tkyy*uoptp[i][k][1] + tiyz*uoptp[j][m][2] + tkyz*uoptp[i][k][2];
+            depz = tixz*uoptp[j][m][0] + tkxz*uoptp[i][k][0] + tiyz*uoptp[j][m][1] +
+              tkyz*uoptp[i][k][1] + tizz*uoptp[j][m][2] + tkzz*uoptp[i][k][2];
+            frcx += copm[k+m+1]*depx;
+            frcy += copm[k+m+1]*depy;
+            frcz += copm[k+m+1]*depz;
+          }
+        }
+
+      // get the dtau/dr terms used for OPT polarization force
+
+      } else if (poltyp == OPT && !amoeba) {
+        for (k = 0; k < optorder; k++) {
+          uirm = uopt[i][k][0]*xr + uopt[i][k][1]*yr + uopt[i][k][2]*zr;
+          for (m = 0; m < optorder-k; m++) {
+            ukrm = uopt[j][m][0]*xr + uopt[j][m][1]*yr + uopt[j][m][2]*zr;
+            term1 = 2.0 * rr5ik;
+            term2 = term1*xr;
+            term3 = rr5ik - rr7ik*xr*xr;
+            tixx = uopt[i][k][0]*term2 + uirm*term3;
+            tkxx = uopt[j][m][0]*term2 + ukrm*term3;
+            term2 = term1*yr;
+            term3 = rr5ik - rr7ik*yr*yr;
+            tiyy = uopt[i][k][1]*term2 + uirm*term3;
+            tkyy = uopt[j][m][1]*term2 + ukrm*term3;
+            term2 = term1*zr;
+            term3 = rr5ik - rr7ik*zr*zr;
+            tizz = uopt[i][k][2]*term2 + uirm*term3;
+            tkzz = uopt[j][m][2]*term2 + ukrm*term3;
+            term1 = rr5ik*yr;
+            term2 = rr5ik*xr;
+            term3 = yr * (rr7ik*xr);
+            tixy = uopt[i][k][0]*term1 + uopt[i][k][1]*term2 - uirm*term3;
+            tkxy = uopt[j][m][0]*term1 + uopt[j][m][1]*term2 - ukrm*term3;
+            term1 = rr5ik * zr;
+            term3 = zr * (rr7ik*xr);
+            tixz = uopt[i][k][0]*term1 + uopt[i][k][2]*term2 - uirm*term3;
+            tkxz = uopt[j][m][0]*term1 + uopt[j][m][2]*term2 - ukrm*term3;
+            term2 = rr5ik*yr;
+            term3 = zr * (rr7ik*yr);
+            tiyz = uopt[i][k][1]*term1 + uopt[i][k][2]*term2 - uirm*term3;
+            tkyz = uopt[j][m][1]*term1 + uopt[j][m][2]*term2 - ukrm*term3;
+            depx = tixx*uoptp[j][m][0] + tkxx*uoptp[i][k][0] + tixy*uoptp[j][m][1] +
+              tkxy*uoptp[i][k][1] + tixz*uoptp[j][m][2] + tkxz*uoptp[i][k][2];
+            depy = tixy*uoptp[j][m][0] + tkxy*uoptp[i][k][0] + tiyy*uoptp[j][m][1] +
+              tkyy*uoptp[i][k][1] + tiyz*uoptp[j][m][2] + tkyz*uoptp[i][k][2];
+            depz = tixz*uoptp[j][m][0] + tkxz*uoptp[i][k][0] + tiyz*uoptp[j][m][1] +
+              tkyz*uoptp[i][k][1] + tizz*uoptp[j][m][2] + tkzz*uoptp[i][k][2];
+            frcx -= copm[k+m+1]*depx;
+            frcy -= copm[k+m+1]*depy;
+            frcz -= copm[k+m+1]*depz;
+          }
+        }
+
+      // get the dtau/dr terms used for TCG polarization force
+
+      } else if (poltyp == TCG) {
+        /*
+        for (m = 0; m < tcgnab; m++) {
+          ukx = ubd[m][j][0];
+          uky = ubd[m][j][1];
+          ukz = ubd[m][j][2];
+          ukxp = ubp[m][j][0];
+          ukyp = ubp[m][j][1];
+          ukzp = ubp[m][j][2];
+          uirt = uax[m]*xr + uay[m]*yr + uaz[m]*zr;
+          ukrt = ukx*xr + uky*yr + ukz*zr;
+          term1 = bn[2] - usc3*rr5;
+          term2 = bn[3] - usc5*rr7;
+          term3 = usr5 + term1;
+          term4 = rr3 * factor_uscale;
+          term5 = -xr*term3 + rc3[0]*term4;
+          term6 = -usr5 + xr*xr*term2 - rr5*xr*urc5[0];
+          tixx = uax[m]*term5 + uirt*term6;
+          tkxx = ukx*term5 + ukrt*term6;
+          term5 = -yr*term3 + rc3[1]*term4;
+          term6 = -usr5 + yr*yr*term2 - rr5*yr*urc5[1];
+          tiyy = uay[m]*term5 + uirt*term6;
+          tkyy = uky*term5 + ukrt*term6;
+          term5 = -zr*term3 + rc3[2]*term4;
+          term6 = -usr5 + zr*zr*term2 - rr5*zr*urc5[2];
+          tizz = uaz[m]*term5 + uirt*term6;
+          tkzz = ukz*term5 + ukrt*term6;
+          term4 = -usr5 * yr;
+          term5 = -xr*term1 + rr3*urc3[0];
+          term6 = xr*yr*term2 - rr5*yr*urc5[0];
+          tixy = uax[m]*term4 + uay[m]*term5 + uirt*term6;
+          tkxy = ukx*term4 + uky*term5 + ukrt*term6;
+          term4 = -usr5 * zr;
+          term6 = xr*zr*term2 - rr5*zr*urc5[0];
+          tixz = uax[m]*term4 + uaz[m]*term5 + uirt*term6;
+          tkxz = ukx*term4 + ukz*term5 + ukrt*term6;
+          term5 = -yr*term1 + rr3*urc3[1];
+          term6 = yr*zr*term2 - rr5*zr*urc5[1];
+          tiyz = uay[m]*term4 + uaz[m]*term5 + uirt*term6;
+          tkyz = uky*term4 + ukz*term5 + ukrt*term6;
+          depx = tixx*ukxp + tixy*ukyp + tixz*ukzp
+            + tkxx*uaxp[m] + tkxy*uayp[m]
+            + tkxz*uazp[m];
+          depy = tixy*ukxp + tiyy*ukyp + tiyz*ukzp
+            + tkxy*uaxp[m] + tkyy*uayp[m]
+            + tkyz*uazp[m];
+          depz = tixz*ukxp + tiyz*ukyp + tizz*ukzp
+            + tkxz*uaxp[m] + tkyz*uayp[m]
+            + tkzz*uazp[m];
+          frcx += depx;
+          frcy += depy;
+          frcz += depz;
+
+          ukx = uad[m][j][0];
+          uky = uad[m][j][1];
+          ukz = uad[m][j][2];
+          ukxp = uap[m][j][0];
+          ukyp = uap[m][j][1];
+          ukzp = uap[m][j][2];
+          uirt = ubx[m]*xr + uby[m]*yr + ubz[m]*zr;
+          ukrt = ukx*xr + uky*yr + ukz*zr;
+          term1 = bn[2] - usc3*rr5;
+          term2 = bn[3] - usc5*rr7;
+          term3 = usr5 + term1;
+          term4 = rr3 * factor_uscale;
+          term5 = -xr*term3 + rc3[0]*term4;
+          term6 = -usr5 + xr*xr*term2 - rr5*xr*urc5[0];
+          tixx = ubx[m]*term5 + uirt*term6;
+          tkxx = ukx*term5 + ukrt*term6;
+          term5 = -yr*term3 + rc3[1]*term4;
+          term6 = -usr5 + yr*yr*term2 - rr5*yr*urc5[1];
+          tiyy = uby[m]*term5 + uirt*term6;
+          tkyy = uky*term5 + ukrt*term6;
+          term5 = -zr*term3 + rc3[2]*term4;
+          term6 = -usr5 + zr*zr*term2 - rr5*zr*urc5[2];
+          tizz = ubz[m]*term5 + uirt*term6;
+          tkzz = ukz*term5 + ukrt*term6;
+          term4 = -usr5 * yr;
+          term5 = -xr*term1 + rr3*urc3[0];
+          term6 = xr*yr*term2 - rr5*yr*urc5[0];
+          tixy = ubx[m]*term4 + uby[m]*term5 + uirt*term6;
+          tkxy = ukx*term4 + uky*term5 + ukrt*term6;
+          term4 = -usr5 * zr;
+          term6 = xr*zr*term2 - rr5*zr*urc5[0];
+          tixz = ubx[m]*term4 + ubz[m]*term5 + uirt*term6;
+          tkxz = ukx*term4 + ukz*term5 + ukrt*term6;
+          term5 = -yr*term1 + rr3*urc3[1];
+          term6 = yr*zr*term2 - rr5*zr*urc5[1];
+          tiyz = uby[m]*term4 + ubz[m]*term5 + uirt*term6;
+          tkyz = uky*term4 + ukz*term5 + ukrt*term6;
+          depx = tixx*ukxp + tixy*ukyp + tixz*ukzp
+            + tkxx*ubxp[m] + tkxy*ubyp[m]
+            + tkxz*ubzp[m];
+          depy = tixy*ukxp + tiyy*ukyp + tiyz*ukzp
+            + tkxy*ubxp[m] + tkyy*ubyp[m]
+            + tkyz*ubzp[m];
+          depz = tixz*ukxp + tiyz*ukyp + tizz*ukzp
+            + tkxz*ubxp[m] + tkyz*ubyp[m]
+            + tkzz*ubzp[m];
+          frcx += depx;
+          frcy += depy;
+          frcz += depz;
+        }
+        */
+      }
+
+      // increment force-based gradient on the interaction sites
+
+      f[i][0] += frcx;
+      f[i][1] += frcy;
+      f[i][2] += frcz;
+      f[j][0] -= frcx;
+      f[j][1] -= frcy;
+      f[j][2] -= frcz;
+
+      // increment the virial due to pairwise Cartesian forces
+
+      if (vflag_global) {
+        vxx = xr * frcx;
+        vxy = 0.5 * (yr*frcx+xr*frcy);
+        vxz = 0.5 * (zr*frcx+xr*frcz);
+        vyy = yr * frcy;
+        vyz = 0.5 * (zr*frcy+yr*frcz);
+        vzz = zr * frcz;
+
+        virpolar[0] -= vxx;
+        virpolar[1] -= vyy;
+        virpolar[2] -= vzz;
+        virpolar[3] -= vxy;
+        virpolar[4] -= vxz;
+        virpolar[5] -= vyz;
+      }
+    }
+  }
+
+  // reverse comm to sum ufld,dufld from ghost atoms to owned atoms
+
+  crstyle = UFLD;
+  comm->reverse_comm(this);
+
+  // torque is induced field and gradient cross permanent moments
+
+  for (i = 0; i < nlocal; i++) {
+    dix = rpole[i][1];
+    diy = rpole[i][2];
+    diz = rpole[i][3];
+    qixx = rpole[i][4];
+    qixy = rpole[i][5];
+    qixz = rpole[i][6];
+    qiyy = rpole[i][8];
+    qiyz = rpole[i][9];
+    qizz = rpole[i][12];
+    tep[0] = diz*ufld[i][1] - diy*ufld[i][2] +
+      qixz*dufld[i][1] - qixy*dufld[i][3] +
+      2.0*qiyz*(dufld[i][2]-dufld[i][5]) + (qizz-qiyy)*dufld[i][4];
+    tep[1] = dix*ufld[i][2] - diz*ufld[i][0] -
+      qiyz*dufld[i][1] + qixy*dufld[i][4] +
+      2.0*qixz*(dufld[i][5]-dufld[i][0]) + (qixx-qizz)*dufld[i][3];
+    tep[2] = diy*ufld[i][0] - dix*ufld[i][1] +
+      qiyz*dufld[i][3] - qixz*dufld[i][4] +
+      2.0*qixy*(dufld[i][0]-dufld[i][2]) + (qiyy-qixx)*dufld[i][1];
+
+    torque2force(i,tep,fix,fiy,fiz,f);
+
+    if (!vflag_global) continue;
+
+    iz = zaxis2local[i];
+    ix = xaxis2local[i];
+    iy = yaxis2local[i];
+
+    xiz = x[iz][0] - x[i][0];
+    yiz = x[iz][1] - x[i][1];
+    ziz = x[iz][2] - x[i][2];
+    xix = x[ix][0] - x[i][0];
+    yix = x[ix][1] - x[i][1];
+    zix = x[ix][2] - x[i][2];
+    xiy = x[iy][0] - x[i][0];
+    yiy = x[iy][1] - x[i][1];
+    ziy = x[iy][2] - x[i][2];
+
+    vxx = xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
+    vyy = yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
+    vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
+    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
+                 xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
+    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] +
+                 xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
+    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
+                 yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
+
+    virpolar[0] -= vxx;
+    virpolar[1] -= vyy;
+    virpolar[2] -= vzz;
+    virpolar[3] -= vxy;
+    virpolar[4] -= vxz;
+    virpolar[5] -= vyz;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   polar_kspace = KSpace portion of induced dipole polarization
+   adapted from Tinker eprecip1() routine
+ ------------------------------------------------------------------------- */
+
+void PairAmoeba::polar_kspace()
+{
+  int i,j,k,m,n;
+  int nhalf1,nhalf2,nhalf3;
+  int nxlo,nxhi,nylo,nyhi,nzlo,nzhi;
+  int j1,j2,j3;
+  int ix,iy,iz;
+  double eterm,felec;
+  double r1,r2,r3;
+  double h1,h2,h3;
+  double f1,f2,f3;
+  double xix,yix,zix;
+  double xiy,yiy,ziy;
+  double xiz,yiz,ziz;
+  double vxx,vyy,vzz;
+  double vxy,vxz,vyz;
+  double volterm,denom;
+  double hsq,expterm;
+  double term,pterm;
+  double vterm,struc2;
+  double tep[3];
+  double fix[3],fiy[3],fiz[3];
+  double cphid[4],cphip[4];
+  double a[3][3];    // indices not flipped vs Fortran
+
+  // indices into the electrostatic field array
+  // decremented by 1 versus Fortran
+
+  int deriv1[10] = {1, 4, 7, 8, 10, 15, 17, 13, 14, 19};
+  int deriv2[10] = {2, 7, 5, 9, 13, 11, 18, 15, 19, 16};
+  int deriv3[10] = {3, 8, 9, 6, 14, 16, 12, 19, 17, 18};
+
+  // return if the Ewald coefficient is zero
+
+  if (aewald < 1.0e-6) return;
+
+  // owned atoms
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+
+  double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
+  pterm = square(MY_PI/aewald);
+  volterm = MY_PI * volbox;
+
+  // initialize variables required for the scalar summation
+
+  felec = electric / am_dielectric;
+
+  // remove scalar sum virial from prior multipole FFT
+  // can only do this if multipoles were computed with same aeewald = apewald
+  // else need to re-compute it via new long-range solve
+
+  nfft1 = p_kspace->nx;
+  nfft2 = p_kspace->ny;
+  nfft3 = p_kspace->nz;
+  bsorder = p_kspace->order;
+
+  nhalf1 = (nfft1+1) / 2;
+  nhalf2 = (nfft2+1) / 2;
+  nhalf3 = (nfft3+1) / 2;
+
+  nxlo = p_kspace->nxlo_fft;
+  nxhi = p_kspace->nxhi_fft;
+  nylo = p_kspace->nylo_fft;
+  nyhi = p_kspace->nyhi_fft;
+  nzlo = p_kspace->nzlo_fft;
+  nzhi = p_kspace->nzhi_fft;
+
+  // use previous results or compute new qfac and convolution
+
+  if (aewald == aeewald) {
+    vxx = -vmsave[0];
+    vyy = -vmsave[1];
+    vzz = -vmsave[2];
+    vxy = -vmsave[3];
+    vxz = -vmsave[4];
+    vyz = -vmsave[5];
+
+  } else {
+
+    // setup stencil size and B-spline coefficients
+
+    moduli();
+    bspline_fill();
+
+    // convert Cartesian multipoles to fractional coordinates
+
+    cmp_to_fmp(cmp,fmp);
+
+    // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+
+    double ***gridpre = (double ***) p_kspace->zero();
+
+    // map atoms to grid
+
+    grid_mpole(fmp,gridpre);
+
+    // pre-convolution operations including forward FFT
+    // gridfft = my portion of complex 3d grid in FFT decomp as 1d vector
+
+    double *gridfft = p_kspace->pre_convolution();
+
+    // ---------------------
+    // convolution operation
+    // ---------------------
+
+    // zero virial accumulation variables
+
+    vxx = vyy = vzz = vxy = vxz = vyz = 0.0;
+
+    // perform convolution on K-space points I own
+
+    m = n = 0;
+    for (k = nzlo; k <= nzhi; k++) {
+      for (j = nylo; j <= nyhi; j++) {
+        for (i = nxlo; i <= nxhi; i++) {
+          r1 = (i >= nhalf1) ? i-nfft1 : i;
+          r2 = (j >= nhalf2) ? j-nfft2 : j;
+          r3 = (k >= nhalf3) ? k-nfft3 : k;
+          h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+          h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+          h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+          hsq = h1*h1 + h2*h2 + h3*h3;
+          term = -pterm * hsq;
+          expterm = 0.0;
+          if (term > -50.0 && hsq != 0.0) {
+            denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
+            if (hsq) expterm = exp(term) / denom;
+            struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1];
+            eterm = 0.5 * felec * expterm * struc2;
+            vterm = (2.0/hsq) * (1.0-term) * eterm;
+            vxx -= h1*h1*vterm - eterm;
+            vyy -= h2*h2*vterm - eterm;
+            vzz -= h3*h3*vterm - eterm;
+            vxy -= h1*h2*vterm;
+            vxz -= h1*h3*vterm;
+            vyz -= h2*h3*vterm;
+          }
+
+          expterm = qfac[m++];
+          gridfft[n] *= expterm;
+          gridfft[n+1] *= expterm;
+          n += 2;
+        }
+      }
+    }
+
+    // post-convolution operations including backward FFT
+    // gridppost = my portion of 3d grid in brick decomp w/ ghost values
+
+    double ***gridpost = (double ***) p_kspace->post_convolution();
+
+    // get potential
+
+    fphi_mpole(gridpost,fphi);
+
+    for (i = 0; i < nlocal; i++) {
+      for (k = 0; k < 20; k++)
+        fphi[i][k] *= felec;
+    }
+
+    // convert field from fractional to Cartesian
+
+    fphi_to_cphi(fphi,cphi);
+  }
+
+  // convert Cartesian induced dipoles to fractional coordinates
+
+  for (i = 0; i < 3; i++) {
+    a[0][i] = nfft1 * recip[0][i];
+    a[1][i] = nfft2 * recip[1][i];
+    a[2][i] = nfft3 * recip[2][i];
+  }
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 3; j++) {
+      fuind[i][j] = a[j][0]*uind[i][0] + a[j][1]*uind[i][1] + a[j][2]*uind[i][2];
+      fuinp[i][j] = a[j][0]*uinp[i][0] + a[j][1]*uinp[i][1] + a[j][2]*uinp[i][2];
+    }
+  }
+
+  // gridpre2 = my portion of 4d grid in brick decomp w/ ghost values
+
+  double ****gridpre2 = (double ****) pc_kspace->zero();
+
+  // map 2 values to grid
+
+  grid_uind(fuind,fuinp,gridpre2);
+
+  // pre-convolution operations including forward FFT
+  // gridfft = my portion of complex 3d grid in FFT decomposition
+
+  double *gridfft = pc_kspace->pre_convolution();
+
+  // ---------------------
+  // convolution operation
+  // ---------------------
+
+  // use qfac values from above or from induce()
+
+  m = n = 0;
+  for (k = nzlo; k <= nzhi; k++) {
+    for (j = nylo; j <= nyhi; j++) {
+      for (i = nxlo; i <= nxhi; i++) {
+        term = qfac[m++];
+        gridfft[n] *= term;
+        gridfft[n+1] *= term;
+        n += 2;
+      }
+    }
+  }
+
+  // post-convolution operations including backward FFT
+  // gridppost = my portion of 4d grid in brick decomp w/ ghost values
+
+  double ****gridpost = (double ****) pc_kspace->post_convolution();
+
+  // get potential
+
+  fphi_uind(gridpost,fphid,fphip,fphidp);
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 1; j < 10; j++) {
+      fphid[i][j] = felec * fphid[i][j];
+      fphip[i][j] = felec * fphip[i][j];
+    }
+    for (j = 0; j < 20; j++)
+      fphidp[i][j] = felec * fphidp[i][j];
+  }
+
+  // increment the dipole polarization gradient contributions
+
+  for (i = 0; i < nlocal; i++) {
+    f1 = 0.0;
+    f2 = 0.0;
+    f3 = 0.0;
+    for (k = 0; k < 3; k++) {
+      j1 = deriv1[k+1];
+      j2 = deriv2[k+1];
+      j3 = deriv3[k+1];
+      f1 += (fuind[i][k]+fuinp[i][k])*fphi[i][j1];
+      f2 += (fuind[i][k]+fuinp[i][k])*fphi[i][j2];
+      f3 += (fuind[i][k]+fuinp[i][k])*fphi[i][j3];
+      if (poltyp == MUTUAL) {
+        f1 += fuind[i][k]*fphip[i][j1] + fuinp[i][k]*fphid[i][j1];
+        f2 += fuind[i][k]*fphip[i][j2] + fuinp[i][k]*fphid[i][j2];
+        f3 += fuind[i][k]*fphip[i][j3] + fuinp[i][k]*fphid[i][j3];
+      }
+    }
+    for (k = 0; k < 10; k++) {
+      f1 += fmp[i][k]*fphidp[i][deriv1[k]];
+      f2 += fmp[i][k]*fphidp[i][deriv2[k]];
+      f3 += fmp[i][k]*fphidp[i][deriv3[k]];
+    }
+    f1 *= 0.5 * nfft1;
+    f2 *= 0.5 * nfft2;
+    f3 *= 0.5 * nfft3;
+    h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;
+    h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
+    h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
+    f[i][0] -= h1;
+    f[i][1] -= h2;
+    f[i][2] -= h3;
+  }
+
+  // set the potential to be the induced dipole average
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < 10; j++)
+      fphidp[i][j] *= 0.5;
+  }
+
+  fphi_to_cphi(fphidp,cphidp);
+
+  // get the fractional to Cartesian transformation matrix
+
+  frac_to_cart();
+
+  // increment the dipole polarization virial contributions
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 1; j < 4; j++) {
+      cphid[j] = 0.0;
+      cphip[j] = 0.0;
+      for (k = 1; k < 4; k++) {
+        cphid[j] += ftc[j][k]*fphid[i][k];
+        cphip[j] += ftc[j][k]*fphip[i][k];
+      }
+    }
+
+    vxx -= cmp[i][1]*cphidp[i][1] +
+      0.5*((uind[i][0]+uinp[i][0])*cphi[i][1]);
+    vyy -= cmp[i][2]*cphidp[i][2] +
+      0.5*((uind[i][1]+uinp[i][1])*cphi[i][2]);
+    vzz -= cmp[i][3]*cphidp[i][3] +
+      0.5*((uind[i][2]+uinp[i][2])*cphi[i][3]);
+    vxy -= 0.5*(cphidp[i][1]*cmp[i][2]+cphidp[i][2]*cmp[i][1]) +
+      0.25*((uind[i][1]+uinp[i][1])*cphi[i][1] +
+            (uind[i][0]+uinp[i][0])*cphi[i][2]);
+    vyz -= 0.5*(cphidp[i][2]*cmp[i][3]+cphidp[i][3]*cmp[i][2]) +
+      0.25*((uind[i][2]+uinp[i][2])*cphi[i][2] +
+            (uind[i][1]+uinp[i][1])*cphi[i][3]);
+    vxz -= 0.5*(cphidp[i][1]*cmp[i][3]+cphidp[i][3]*cmp[i][1]) +
+      0.25*((uind[i][2]+uinp[i][2])*cphi[i][1] +
+            (uind[i][0]+uinp[i][0])*cphi[i][3]);
+
+    vxx -= 2.0*cmp[i][4]*cphidp[i][4] + cmp[i][7]*cphidp[i][7] +
+      cmp[i][8]*cphidp[i][8];
+    vyy -= 2.0*cmp[i][5]*cphidp[i][5] + cmp[i][7]*cphidp[i][7] +
+      cmp[i][9]*cphidp[i][9];
+    vzz -= 2.0*cmp[i][6]*cphidp[i][6] + cmp[i][8]*cphidp[i][8] +
+      cmp[i][9]*cphidp[i][9];
+    vxy -= (cmp[i][4]+cmp[i][5])*cphidp[i][7] +
+      0.5*(cmp[i][7]*(cphidp[i][5]+cphidp[i][4]) +
+           cmp[i][8]*cphidp[i][9]+cmp[i][9]*cphidp[i][8]);
+    vyz -= (cmp[i][5]+cmp[i][6])*cphidp[i][9] +
+      0.5*(cmp[i][9]*(cphidp[i][5]+cphidp[i][6]) +
+           cmp[i][7]*cphidp[i][8]+cmp[i][8]*cphidp[i][7]);
+    vxz -= (cmp[i][4]+cmp[i][6])*cphidp[i][8] +
+      0.5*(cmp[i][8]*(cphidp[i][4]+cphidp[i][6]) +
+           cmp[i][7]*cphidp[i][9]+cmp[i][9]*cphidp[i][7]);
+
+    if (poltyp == MUTUAL) {
+      vxx -= 0.5 * (cphid[1]*uinp[i][0]+cphip[1]*uind[i][0]);
+      vyy -= 0.5 * (cphid[2]*uinp[i][1]+cphip[2]*uind[i][1]);
+      vzz -= 0.5 * (cphid[3]*uinp[i][2]+cphip[3]*uind[i][2]);
+      vxy -= 0.25 * (cphid[1]*uinp[i][1]+cphip[1]*uind[i][1] +
+                     cphid[2]*uinp[i][0]+cphip[2]*uind[i][0]);
+      vyz -= 0.25 * (cphid[2]*uinp[i][2]+cphip[2]*uind[i][2] +
+                     cphid[3]*uinp[i][1]+cphip[3]*uind[i][1]);
+      vxz -= 0.25 * (cphid[1]*uinp[i][2]+cphip[1]*uind[i][2] +
+                     cphid[3]*uinp[i][0]+cphip[3]*uind[i][0]);
+    }
+  }
+
+
+  // resolve site torques then increment forces and virial
+
+  for (i = 0; i < nlocal; i++) {
+    tep[0] = cmp[i][3]*cphidp[i][2] - cmp[i][2]*cphidp[i][3] +
+      2.0*(cmp[i][6]-cmp[i][5])*cphidp[i][9] + cmp[i][8]*cphidp[i][7] +
+      cmp[i][9]*cphidp[i][5]- cmp[i][7]*cphidp[i][8] - cmp[i][9]*cphidp[i][6];
+    tep[1] = cmp[i][1]*cphidp[i][3] - cmp[i][3]*cphidp[i][1] +
+      2.0*(cmp[i][4]-cmp[i][6])*cphidp[i][8] + cmp[i][7]*cphidp[i][9] +
+      cmp[i][8]*cphidp[i][6] - cmp[i][8]*cphidp[i][4] - cmp[i][9]*cphidp[i][7];
+    tep[2] = cmp[i][2]*cphidp[i][1] - cmp[i][1]*cphidp[i][2] +
+      2.0*(cmp[i][5]-cmp[i][4])*cphidp[i][7] + cmp[i][7]*cphidp[i][4] +
+      cmp[i][9]*cphidp[i][8] - cmp[i][7]*cphidp[i][5] - cmp[i][8]*cphidp[i][9];
+
+    torque2force(i,tep,fix,fiy,fiz,f);
+
+    iz = zaxis2local[i];
+    ix = xaxis2local[i];
+    iy = yaxis2local[i];
+
+    xiz = x[iz][0] - x[i][0];
+    yiz = x[iz][1] - x[i][1];
+    ziz = x[iz][2] - x[i][2];
+    xix = x[ix][0] - x[i][0];
+    yix = x[ix][1] - x[i][1];
+    zix = x[ix][2] - x[i][2];
+    xiy = x[iy][0] - x[i][0];
+    yiy = x[iy][1] - x[i][1];
+    ziy = x[iy][2] - x[i][2];
+
+    vxx += xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
+    vyy += yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
+    vzz += zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
+    vxy += 0.5*(yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
+                xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
+    vyz += 0.5*(zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
+                yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
+    vxz += 0.5*(zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] +
+                xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
+  }
+
+  // account for dipole response terms in the OPT method
+
+  if (poltyp == OPT) {
+    for (i = 0; i < nlocal; i++) {
+      for (k = 0; k < optorder; k++) {
+        for (j = 1; j < 10; j++) {
+          fphid[i][j] = felec * fopt[i][k][j];
+          fphip[i][j] = felec * foptp[i][k][j];
+        }
+
+        for (m = 0; m < optorder-k; m++) {
+          for (j = 0; j < 3; j++) {
+            fuind[i][j] = a[0][j]*uopt[i][m][0] + a[1][j]*uopt[i][m][1] +
+              a[2][j]*uopt[i][m][2];
+            fuinp[i][j] = a[0][j]*uoptp[i][m][0] + a[1][j]*uoptp[i][m][1] +
+              a[2][j]*uoptp[i][m][2];
+          }
+
+          f1 = 0.0;
+          f2 = 0.0;
+          f3 = 0.0;
+
+          for (j = 0; j < 3; j++) {
+            j1 = deriv1[j+1];
+            j2 = deriv2[j+1];
+            j3 = deriv3[j+1];
+            f1 += fuind[i][j]*fphip[i][j1] + fuinp[i][j]*fphid[i][j1];
+            f2 += fuind[i][j]*fphip[i][j2] + fuinp[i][j]*fphid[i][j2];
+            f3 += fuind[i][j]*fphip[i][j3] + fuinp[i][j]*fphid[i][j3];
+          }
+
+          f1 *= 0.5 * nfft1;
+          f2 *= 0.5 * nfft2;
+          f3 *= 0.5 * nfft3;
+          h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;
+          h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
+          h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
+
+          f[i][0] -= copm[k+m+1]*h1;
+          f[i][1] -= copm[k+m+1]*h2;
+          f[i][2] -= copm[k+m+1]*h3;
+
+          for (j = 1; j < 4; j++) {
+            cphid[j] = 0.0;
+            cphip[j] = 0.0;
+            for (j1 = 1; j1 < 4; j1++) {
+              cphid[j] += ftc[j][j1]*fphid[i][j1];
+              cphip[j] += ftc[j][j1]*fphip[i][j1];
+            }
+          }
+
+          vxx -= 0.5*copm[k+m+1] *
+            (cphid[1]*uoptp[i][m][0] + cphip[1]*uopt[i][m][0]);
+          vyy -= 0.5*copm[k+m+1] *
+            (cphid[2]*uoptp[i][m][1]+ cphip[2]*uopt[i][m][1]);
+          vzz -= 0.5*copm[k+m+1] *
+            (cphid[3]*uoptp[i][m][2]+ cphip[3]*uopt[i][m][2]);
+          vxy -= 0.25*copm[k+m+1] *
+            (cphid[1]*uoptp[i][m][1]+ cphip[1]*uopt[i][m][1]+
+             cphid[2]*uoptp[i][m][0]+ cphip[2]*uopt[i][m][0]);
+          vyz -= 0.25*copm[k+m+1] *
+            (cphid[1]*uoptp[i][m][2]+ cphip[1]*uopt[i][m][2]+
+             cphid[3]*uoptp[i][m][0]+ cphip[3]*uopt[i][m][0]);
+          vxz -= 0.25*copm[k+m+1] *
+            (cphid[2]*uoptp[i][m][2]+ cphip[2]*uopt[i][m][2]+
+             cphid[3]*uoptp[i][m][1]+ cphip[3]*uopt[i][m][1]);
+        }
+      }
+    }
+  }
+
+  // account for dipole response terms in the TCG method
+
+  /*
+  if (poltyp == TCG) {
+
+    for (m = 0; m < tcgnab; m++) {
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          fuind[i][j] = a[0][j]*uad[i][m][0] + a[1][j]*uad[i][m][1] +
+            a[2][j]*uad[i][m][2];
+          fuinp[i][j] = a[0][j]*ubp[i][m][0] + a[1][j]*ubp[i][m][1] +
+            a[2][j]*ubp[i][m][2];
+        }
+      }
+
+      grid_uind(fuind,fuinp);
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],1);
+
+      for (k = 0; k < nfft3; k++) {
+        for (j = 0; j < nfft2; j++) {
+          for (i = 0; i < nfft1; i++) {
+            term = qfac[k][j][i];
+            qgrid[k][j][i][0] *= term;
+            qgrid[k][j][i][1] *= term;
+          }
+        }
+      }
+
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],-1);
+      fphi_uind(fphid,fphip,fphidp);
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 1; j < 10; j++) {
+          fphid[i][j] *= felec;
+          fphip[i][j] *= felec;
+        }
+      }
+
+      for (i = 0; i < nlocal; i++) {
+        f1 = 0.0;
+        f2 = 0.0;
+        f3 = 0.0;
+        for (k = 0; k < 3; k++) {
+          j1 = deriv1[k+1];
+          j2 = deriv2[k+1];
+          j3 = deriv3[k+1];
+          f1 += fuind[i][k]*fphip[i][j1]+fuinp[i][k]*fphid[i][j1];
+          f2 += fuind[i][k]*fphip[i][j2]+fuinp[i][k]*fphid[i][j2];
+          f3 += fuind[i][k]*fphip[i][j3]+fuinp[i][k]*fphid[i][j3];
+        }
+
+        f1 *= 0.5 * nfft1;
+        f2 *= 0.5 * nfft2;
+        f3 *= 0.5 * nfft3;
+        h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;
+        h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
+        h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
+        f[i][0] -= h1;
+        f[i][1] -= h2;
+        f[i][2] -= h3;
+
+        for (j = 1; j < 4; j++) {
+          cphid[j] = 0.0;
+          cphip[j] = 0.0;
+          for (k = 1; k < 4; k++) {
+            cphid[j] += ftc[j][k]*fphid[i][k];
+            cphip[j] += ftc[j][k]*fphip[i][k];
+          }
+        }
+
+        vxx -= 0.5*(cphid[1]*ubp[i][m][0] + cphip[1]*uad[i][m][0]);
+        vyy -= 0.5*(cphid[2]*ubp[i][m][1] + cphip[2]*uad[i][m][1]);
+        vzz -= 0.5*(cphid[3]*ubp[i][m][2] + cphip[3]*uad[i][m][2]);
+
+        vxy -= 0.25*(cphid[1]*ubp[i][m][1] + cphip[1]*uad[i][m][1] +
+                        cphid[2]*ubp[i][m][0] + cphip[2]*uad[i][m][0]);
+        vyz -= 0.25*(cphid[1]*ubp[i][m][2] + cphip[1]*uad[i][m][2] +
+                        cphid[3]*ubp[i][m][0] + cphip[3]*uad[i][m][0]);
+        vxz -= 0.25*(cphid[2]*ubp[i][m][2] + cphip[2]*uad[i][m][2] +
+                        cphid[3]*ubp[i][m][1] + cphip[3]*uad[i][m][1]);
+      }
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 3; j++) {
+          fuind[i][j] = a[0][j]*ubd[i][m][0] + a[1][j]*ubd[i][m][1] +
+            a[2][j]*ubd[i][m][2];
+          fuinp[i][j] = a[0][j]*uap[i][m][0] + a[1][j]*uap[i][m][1] +
+            a[2][j]*uap[i][m][2];
+        }
+      }
+
+      grid_uind(fuind,fuinp);
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],1);
+
+      for (k = 0; k < nfft3; k++) {
+        for (j = 0; j < nfft2; j++) {
+          for (i = 0; i < nfft1; i++) {
+            term = qfac[k][j][i];
+            qgrid[k][j][i][0] *= term;
+            qgrid[k][j][i][1] *= term;
+          }
+        }
+      }
+
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],-1);
+      fphi_uind(fphid,fphip,fphidp);
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 1; j < 10; j++) {
+          fphid[i][j] *= felec;
+          fphip[i][j] *= felec;
+        }
+      }
+
+      for (i = 0; i < nlocal; i++) {
+        f1 = 0.0;
+        f2 = 0.0;
+        f3 = 0.0;
+        for (k = 0; k < 3; k++) {
+          j1 = deriv1[k+1];
+          j2 = deriv2[k+1];
+          j3 = deriv3[k+1];
+          f1 += fuind[i][k]*fphip[i][j1]+fuinp[i][k]*fphid[i][j1];
+          f2 += fuind[i][k]*fphip[i][j2]+fuinp[i][k]*fphid[i][j2];
+          f3 += fuind[i][k]*fphip[i][j3]+fuinp[i][k]*fphid[i][j3];
+        }
+
+        f1 *= 0.5 * nfft1;
+        f2 *= 0.5 * nfft2;
+        f3 *= 0.5 * nfft3;
+        h1 = recip[0][0]*f1 + recip[0][1]*f2 + recip[0][2]*f3;  // matvec
+        h2 = recip[1][0]*f1 + recip[1][1]*f2 + recip[1][2]*f3;
+        h3 = recip[2][0]*f1 + recip[2][1]*f2 + recip[2][2]*f3;
+        f[i][0] -= h1;
+        f[i][1] -= h2;
+        f[i][2] -= h3;
+
+        for (j = 1; j < 4; j++) {
+          cphid[j] = 0.0;
+          cphip[j] = 0.0;
+          for (k = 1; k < 4; k++) {
+            cphid[j] += ftc[j][k]*fphid[i][k];
+            cphip[j] += ftc[j][k]*fphip[i][k];
+          }
+        }
+
+        vxx -= 0.5*(cphid[1]*uap[i][m][0] + cphip[1]*ubd[i][m][0]);
+        vyy -= 0.5*(cphid[2]*uap[i][m][1] + cphip[2]*ubd[i][m][1]);
+        vzz -= 0.5*(cphid[3]*uap[i][m][2] + cphip[3]*ubd[i][m][2]);
+        vxy -= 0.25*(cphid[1]*uap[i][m][1] + cphip[1]*ubd[i][m][1] +
+                     cphid[2]*uap[i][m][0] + cphip[2]*ubd[i][m][0]);
+        vxz -= 0.25*(cphid[1]*uap[i][m][2] + cphip[1]*ubd[i][m][2] +
+                     cphid[3]*uap[i][m][0] + cphip[3]*ubd[i][m][0]);
+        vyz -= 0.25*(cphid[2]*uap[i][m][2] + cphip[2]*ubd[i][m][2] +
+                     cphid[3]*uap[i][m][1] + cphip[3]*ubd[i][m][1]);
+      }
+    }
+  }
+  */
+
+  // assign permanent and induced multipoles to the PME grid
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 1; j < 4; j++)
+      cmp[i][j] += uinp[i][j-1];
+  }
+
+  // convert Cartesian multipoles to fractional multipoles
+
+  cmp_to_fmp(cmp,fmp);
+
+  // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+  // zeroed by zero()
+
+  double ***gridpre = (double ***) p_kspace->zero();
+
+  // map atoms to grid
+
+  grid_mpole(fmp,gridpre);
+
+  // pre-convolution operations including forward FFT
+  // gridfft = my portion of complex 3d grid in FFT decomp as 1d vector
+
+  gridfft = p_kspace->pre_convolution();
+
+  // gridfft1 = copy of first FFT
+
+  int nfft_owned = p_kspace->nfft_owned;
+  memcpy(gridfft1,gridfft,2*nfft_owned*sizeof(FFT_SCALAR));
+
+  // assign induced dipoles to the PME grid
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 1; j < 4; j++)
+      cmp[i][j] += uind[i][j-1] - uinp[i][j-1];
+  }
+
+  // convert Cartesian multipoles to fractional multipoles
+
+  cmp_to_fmp(cmp,fmp);
+
+  // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+  // zeroed by zero()
+
+  gridpre = (double ***) p_kspace->zero();
+
+  // map atoms to grid
+
+  grid_mpole(fmp,gridpre);
+
+  // pre-convolution operations including forward FFT
+  // gridfft1/2 = my portions of complex 3d grid in FFT decomp as 1d vectors
+
+  double *gridfft2 = p_kspace->pre_convolution();
+
+  // ---------------------
+  // convolution operation
+  // ---------------------
+
+  m = n = 0;
+  for (k = nzlo; k <= nzhi; k++) {
+    for (j = nylo; j <= nyhi; j++) {
+      for (i = nxlo; i <= nxhi; i++) {
+        r1 = (i >= nhalf1) ? i-nfft1 : i;
+        r2 = (j >= nhalf2) ? j-nfft2 : j;
+        r3 = (k >= nhalf3) ? k-nfft3 : k;
+        h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+        h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+        h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+        hsq = h1*h1 + h2*h2 + h3*h3;
+        term = -pterm * hsq;
+        expterm = 0.0;
+        if (term > -50.0 && hsq != 0.0) {
+          denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
+          expterm = exp(term) / denom;
+          struc2 = gridfft1[n]*gridfft2[n] + gridfft1[n+1]*gridfft2[n+1];
+          eterm = 0.5 * felec * expterm * struc2;
+          vterm = (2.0/hsq) * (1.0-term) * eterm;
+          vxx += h1*h1*vterm - eterm;
+          vyy += h2*h2*vterm - eterm;
+          vzz += h3*h3*vterm - eterm;
+          vxy += h1*h2*vterm;
+          vyz += h2*h3*vterm;
+          vxz += h1*h3*vterm;
+        }
+        n += 2;
+      }
+    }
+  }
+
+  // assign only the induced dipoles to the PME grid
+  // and perform the 3-D FFT forward transformation
+  // NOTE: why is there no inverse FFT in this section?
+
+  if (poltyp == DIRECT || poltyp == TCG) {
+
+    for (i = 0; i < nlocal; i++) {
+      for (j = 0; j < 10; j++)
+        cmp[i][j] = 0.0;
+      for (j = 1; j < 4; j++)
+        cmp[i][j] = uinp[i][j-1];
+    }
+
+    // convert Cartesian multipoles to fractional multipoles
+
+    cmp_to_fmp(cmp,fmp);
+
+    // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+    // zeroed by zero()
+
+    double ***gridpre = (double ***) p_kspace->zero();
+
+    // map atoms to grid
+
+    grid_mpole(fmp,gridpre);
+
+    // pre-convolution operations including forward FFT
+    // gridfft = my portion of complex 3d grid in FFT decomp as 1d vector
+
+    double *gridfft = p_kspace->pre_convolution();
+
+    // gridfft1 = copy of first FFT
+
+    int nfft_owned = p_kspace->nfft_owned;
+    memcpy(gridfft1,gridfft,2*nfft_owned*sizeof(double));
+
+    // assign ??? to the PME grid
+
+    for (i = 0; i < nlocal; i++) {
+      for (j = 1; j < 4; j++)
+        cmp[i][j] = uind[i][j-1];
+    }
+
+    // convert Cartesian multipoles to fractional multipoles
+
+    cmp_to_fmp(cmp,fmp);
+
+    // gridpre = my portion of 3d grid in brick decomp w/ ghost values
+
+    gridpre = (double ***) p_kspace->zero();
+
+    // map atoms to grid
+
+    grid_mpole(fmp,gridpre);
+
+    // pre-convolution operations including forward FFT
+    // gridfft = my portion of complex 3d grid in FFT decomp as 1d vector
+
+    double *gridfft2 = p_kspace->pre_convolution();
+
+    // ---------------------
+    // convolution operation
+    // ---------------------
+
+    m = n = 0;
+    for (k = nzlo; k <= nzhi; k++) {
+      for (j = nylo; j <= nyhi; j++) {
+        for (i = nxlo; i <= nxhi; i++) {
+          r1 = (i >= nhalf1) ? i-nfft1 : i;
+          r2 = (j >= nhalf2) ? j-nfft2 : j;
+          r3 = (k >= nhalf3) ? k-nfft3 : k;
+          h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;  // matvec
+          h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+          h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+          hsq = h1*h1 + h2*h2 + h3*h3;
+          term = -pterm * hsq;
+          expterm = 0.0;
+          if (term > -50.0 && hsq != 0.0) {
+            denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
+            expterm = exp(term) / denom;
+            struc2 = gridfft1[n]*gridfft2[n] + gridfft1[n+1]*gridfft2[n+1];
+            eterm = 0.5 * felec * expterm * struc2;
+            vterm = (2.0/hsq) * (1.0-term) * eterm;
+            vxx += h1*h1*vterm - eterm;
+            vyy += h2*h2*vterm - eterm;
+            vzz += h3*h3*vterm - eterm;
+            vxy += h1*h2*vterm;
+            vyz += h2*h3*vterm;
+            vxz += h1*h3*vterm;
+          }
+          n += 2;
+        }
+      }
+    }
+  }
+
+  // add back missing terms for the TCG polarization method;
+  // first do the term for "UAD" dotted with "UBP"
+
+  /*
+  if (poltyp == TCG) {
+
+    for (m = 0; m < tcgnab; m++) {
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 10; j++)
+          cmp[i][j] = 0.0;
+        for (j = 1; j < 4; j++)
+          cmp[i][j] = ubp[i][m][j-1];
+      }
+
+      cmp_to_fmp(cmp,fmp);
+      grid_mpole(fmp);
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],1);
+
+      for (k = 0; k < nfft3; k++) {
+        for (j = 0; j < nfft2; j++) {
+          for (i = 0; i < nfft1; i++) {
+            qgrip[k][j][i][0] = qgrid[k][j][i][0];
+            qgrip[k][j][i][1] = qgrid[k][j][i][1];
+          }
+        }
+      }
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 1; j < 4; j++)
+          cmp[i][j] = uad[i][m][j-1];
+      }
+
+      cmp_to_fmp(cmp,fmp);
+      grid_mpole(fmp);
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],1);
+
+      // make the scalar summation over reciprocal lattice
+      // NOTE: this loop has to be distributed for parallel
+      // NOTE: why does this one include m = 0 ?
+
+      for (m = 1; m < ntot; m++) {
+        k1 = m % nfft1;
+        k2 = (m % nff) / nfft1;
+        k3 = m/nff;
+        r1 = (k1 >= nf1) ? k1-nfft1 : k1;
+        r2 = (k2 >= nf2) ? k2-nfft2 : k2;
+        r3 = (k3 >= nf3) ? k3-nfft3 : k3;
+        h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;
+        h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+        h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+        hsq = h1*h1 + h2*h2 + h3*h3;
+        term = -pterm * hsq;
+        expterm = 0.0;
+        if (term > -50.0 && hsq != 0.0) {
+          denom = volterm*hsq*bsmod1[k1]*bsmod2[k2]*bsmod3[k3];
+          expterm = exp(term) / denom;
+          struc2 = qgrid[k3][k2][k1][0]*qgrip[k3][k2][k1][0] +
+            qgrid[k3][k2][k1][1]*qgrip[k3][k2][k1][1];
+          eterm = 0.5 * felec * expterm * struc2;
+          vterm = (2.0/hsq) * (1.0-term) * eterm;
+          virpolar[0] -= h1*h1*vterm - eterm;
+          virpolar[1] -= h2*h2*vterm - eterm;
+          virpolar[2] -= h3*h3*vterm - eterm;
+          virpolar[3] -= h1*h2*vterm;
+          virpolar[4] -= h1*h3*vterm;
+          virpolar[5] -= h2*h3*vterm;
+        }
+      }
+
+      // now do the TCG terms with "UBD" dotted with "UAP"
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 0; j < 10; j++)
+          cmp[i][j] = 0.0;
+        for (j = 1; j < 4; j++)
+          cmp[i][j] = uap[i][m][j-1];
+      }
+
+      cmp_to_fmp(cmp,fmp);
+      grid_mpole(fmp);
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],1);
+
+      for (k = 0; k < nfft3; k++) {
+        for (j = 0; j < nfft2; j++) {
+          for (i = 0; i < nfft1; i++) {
+            qgrip[k][j][i][0] = qgrid[k][j][i][0];
+            qgrip[k][j][i][1] = qgrid[k][j][i][1];
+          }
+        }
+      }
+
+      for (i = 0; i < nlocal; i++) {
+        for (j = 1; j < 4; j++)
+          cmp[i][j] = ubd[i][m][j-1];
+      }
+
+      cmp_to_fmp(cmp,fmp);
+      grid_mpole(fmp);
+      efft->compute(qgrid[0][0][0],qgrid[0][0][0],1);
+
+      // make the scalar summation over reciprocal lattice
+      // NOTE: this loop has to be distributed for parallel
+      // NOTE: why does this one include m = 0 ?
+
+      for (m = 1; m < ntot; m++) {
+        k1 = m % nfft1;
+        k2 = (m % nff) / nfft1;
+        k3 = m/nff;
+        r1 = (k1 >= nf1) ? k1-nfft1 : k1;
+        r2 = (k2 >= nf2) ? k2-nfft2 : k2;
+        r3 = (k3 >= nf3) ? k3-nfft3 : k3;
+        h1 = recip[0][0]*r1 + recip[0][1]*r2 + recip[0][2]*r3;
+        h2 = recip[1][0]*r1 + recip[1][1]*r2 + recip[1][2]*r3;
+        h3 = recip[2][0]*r1 + recip[2][1]*r2 + recip[2][2]*r3;
+        hsq = h1*h1 + h2*h2 + h3*h3;
+        term = -pterm * hsq;
+        expterm = 0.0;
+        if (term > -50.0 && hsq != 0.0) {
+          denom = volterm*hsq*bsmod1[k1]*bsmod2[k2]*bsmod3[k3];
+          expterm = exp(term) / denom;
+          struc2 = qgrid[k3][k2][k1][0]*qgrip[k3][k2][k1][0] +
+            qgrid[k3][k2][k1][1]*qgrip[k3][k2][k1][1];
+          eterm = 0.5 * felec * expterm * struc2;
+          vterm = (2.0/hsq) * (1.0-term) * eterm;
+          virpolar[0] -= h1*h1*vterm - eterm;
+          virpolar[1] -= h2*h2*vterm - eterm;
+          virpolar[2] -= h3*h3*vterm - eterm;
+          virpolar[3] -= h1*h2*vterm;
+          virpolar[4] -= h1*h3*vterm;
+          virpolar[5] -= h2*h3*vterm;
+        }
+      }
+    }
+  }
+  */
+
+  // increment the total internal virial tensor components
+
+  if (vflag_global) {
+    virpolar[0] -= vxx;
+    virpolar[1] -= vyy;
+    virpolar[2] -= vzz;
+    virpolar[3] -= vxy;
+    virpolar[4] -= vxz;
+    virpolar[5] -= vyz;
+  }
+}
diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp
new file mode 100644
index 0000000000..041d74e54d
--- /dev/null
+++ b/src/AMOEBA/amoeba_repulsion.cpp
@@ -0,0 +1,569 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "memory.h"
+#include "neigh_list.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+enum{FIELD,ZRSD,TORQUE,UFLD};                          // reverse comm
+enum{VDWL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+
+/* ----------------------------------------------------------------------
+   repulsion = Pauli repulsion interactions
+   adapted from Tinker erepel1b() routine
+------------------------------------------------------------------------- */
+
+void PairAmoeba::repulsion()
+{
+  int i,j,k,ii,jj,itype,jtype;
+  int ix,iy,iz;
+  double e;
+  double eterm,de;
+  double xi,yi,zi;
+  double xr,yr,zr;
+  double xix,yix,zix;
+  double xiy,yiy,ziy;
+  double xiz,yiz,ziz;
+  double r,r2,r3,r4,r5;
+  double rr1,rr3,rr5;
+  double rr7,rr9,rr11;
+  double dix,diy,diz;
+  double qixx,qixy,qixz;
+  double qiyy,qiyz,qizz;
+  double dkx,dky,dkz;
+  double qkxx,qkxy,qkxz;
+  double qkyy,qkyz,qkzz;
+  double dir,dkr,dik,qik;
+  double qix,qiy,qiz,qir;
+  double qkx,qky,qkz,qkr;
+  double diqk,dkqi,qiqk;
+  double dirx,diry,dirz;
+  double dkrx,dkry,dkrz;
+  double dikx,diky,dikz;
+  double qirx,qiry,qirz;
+  double qkrx,qkry,qkrz;
+  double qikx,qiky,qikz;
+  double qixk,qiyk,qizk;
+  double qkxi,qkyi,qkzi;
+  double qikrx,qikry,qikrz;
+  double qkirx,qkiry,qkirz;
+  double diqkx,diqky,diqkz;
+  double dkqix,dkqiy,dkqiz;
+  double diqkrx,diqkry,diqkrz;
+  double dkqirx,dkqiry,dkqirz;
+  double dqikx,dqiky,dqikz;
+  double term1,term2,term3;
+  double term4,term5,term6;
+  double sizi,sizk,sizik;
+  double vali,valk;
+  double dmpi,dmpk;
+  double frcx,frcy,frcz;
+  double taper,dtaper;
+  double vxx,vyy,vzz;
+  double vxy,vxz,vyz;
+  double factor_repel;
+  double ttri[3],ttrk[3];
+  double fix[3],fiy[3],fiz[3];
+  double dmpik[11];
+
+  int inum,jnum;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  // set cutoffs and taper coeffs
+
+  choose(REPULSE);
+
+  // owned atoms
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+
+  // zero repulsion torque on owned + ghost atoms
+
+  int nall = nlocal + atom->nghost;
+
+  for (i = 0; i < nall; i++) {
+    tq[i][0] = 0.0;
+    tq[i][1] = 0.0;
+    tq[i][2] = 0.0;
+  }
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // double loop over owned atoms and neighbors
+
+  // DEBUG
+  //FILE *fp = fopen("lammps.dat","w");
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    itype = amtype[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    xi = x[i][0];
+    yi = x[i][1];
+    zi = x[i][2];
+    sizi = sizpr[itype];
+    dmpi = dmppr[itype];
+    vali = elepr[itype];
+    dix = rpole[i][1];
+    diy = rpole[i][2];
+    diz = rpole[i][3];
+    qixx = rpole[i][4];
+    qixy = rpole[i][5];
+    qixz = rpole[i][6];
+    qiyy = rpole[i][8];
+    qiyz = rpole[i][9];
+    qizz = rpole[i][12];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_repel = special_repel[sbmask15(j)];
+      if (factor_repel == 0.0) continue;
+      j &= NEIGHMASK15;
+
+      xr = x[j][0] - xi;
+      yr = x[j][1] - yi;
+      zr = x[j][2] - zi;
+      r2 = xr*xr + yr*yr + zr*zr;
+      if (r2 > off2) continue;
+
+      jtype = amtype[j];
+
+      r = sqrt(r2);
+      sizk = sizpr[jtype];
+      dmpk = dmppr[jtype];
+      valk = elepr[jtype];
+      dkx = rpole[j][1];
+      dky = rpole[j][2];
+      dkz = rpole[j][3];
+      qkxx = rpole[j][4];
+      qkxy = rpole[j][5];
+      qkxz = rpole[j][6];
+      qkyy = rpole[j][8];
+      qkyz = rpole[j][9];
+      qkzz = rpole[j][12];
+
+      // intermediates involving moments and separation distance
+
+      dir = dix*xr + diy*yr + diz*zr;
+      qix = qixx*xr + qixy*yr + qixz*zr;
+      qiy = qixy*xr + qiyy*yr + qiyz*zr;
+      qiz = qixz*xr + qiyz*yr + qizz*zr;
+      qir = qix*xr + qiy*yr + qiz*zr;
+      dkr = dkx*xr + dky*yr + dkz*zr;
+      qkx = qkxx*xr + qkxy*yr + qkxz*zr;
+      qky = qkxy*xr + qkyy*yr + qkyz*zr;
+      qkz = qkxz*xr + qkyz*yr + qkzz*zr;
+      qkr = qkx*xr + qky*yr + qkz*zr;
+      dik = dix*dkx + diy*dky + diz*dkz;
+      qik = qix*qkx + qiy*qky + qiz*qkz;
+      diqk = dix*qkx + diy*qky + diz*qkz;
+      dkqi = dkx*qix + dky*qiy + dkz*qiz;
+      qiqk = 2.0*(qixy*qkxy+qixz*qkxz+qiyz*qkyz) +
+        qixx*qkxx + qiyy*qkyy + qizz*qkzz;
+
+      // additional intermediates involving moments and distance
+
+      dirx = diy*zr - diz*yr;
+      diry = diz*xr - dix*zr;
+      dirz = dix*yr - diy*xr;
+      dkrx = dky*zr - dkz*yr;
+      dkry = dkz*xr - dkx*zr;
+      dkrz = dkx*yr - dky*xr;
+      dikx = diy*dkz - diz*dky;
+      diky = diz*dkx - dix*dkz;
+      dikz = dix*dky - diy*dkx;
+      qirx = qiz*yr - qiy*zr;
+      qiry = qix*zr - qiz*xr;
+      qirz = qiy*xr - qix*yr;
+      qkrx = qkz*yr - qky*zr;
+      qkry = qkx*zr - qkz*xr;
+      qkrz = qky*xr - qkx*yr;
+      qikx = qky*qiz - qkz*qiy;
+      qiky = qkz*qix - qkx*qiz;
+      qikz = qkx*qiy - qky*qix;
+      qixk = qixx*qkx + qixy*qky + qixz*qkz;
+      qiyk = qixy*qkx + qiyy*qky + qiyz*qkz;
+      qizk = qixz*qkx + qiyz*qky + qizz*qkz;
+      qkxi = qkxx*qix + qkxy*qiy + qkxz*qiz;
+      qkyi = qkxy*qix + qkyy*qiy + qkyz*qiz;
+      qkzi = qkxz*qix + qkyz*qiy + qkzz*qiz;
+      qikrx = qizk*yr - qiyk*zr;
+      qikry = qixk*zr - qizk*xr;
+      qikrz = qiyk*xr - qixk*yr;
+      qkirx = qkzi*yr - qkyi*zr;
+      qkiry = qkxi*zr - qkzi*xr;
+      qkirz = qkyi*xr - qkxi*yr;
+      diqkx = dix*qkxx + diy*qkxy + diz*qkxz;
+      diqky = dix*qkxy + diy*qkyy + diz*qkyz;
+      diqkz = dix*qkxz + diy*qkyz + diz*qkzz;
+      dkqix = dkx*qixx + dky*qixy + dkz*qixz;
+      dkqiy = dkx*qixy + dky*qiyy + dkz*qiyz;
+      dkqiz = dkx*qixz + dky*qiyz + dkz*qizz;
+      diqkrx = diqkz*yr - diqky*zr;
+      diqkry = diqkx*zr - diqkz*xr;
+      diqkrz = diqky*xr - diqkx*yr;
+      dkqirx = dkqiz*yr - dkqiy*zr;
+      dkqiry = dkqix*zr - dkqiz*xr;
+      dkqirz = dkqiy*xr - dkqix*yr;
+      dqikx = diy*qkz - diz*qky + dky*qiz - dkz*qiy -
+        2.0*(qixy*qkxz+qiyy*qkyz+qiyz*qkzz-qixz*qkxy-qiyz*qkyy-qizz*qkyz);
+      dqiky = diz*qkx - dix*qkz + dkz*qix - dkx*qiz -
+        2.0*(qixz*qkxx+qiyz*qkxy+qizz*qkxz-qixx*qkxz-qixy*qkyz-qixz*qkzz);
+      dqikz = dix*qky - diy*qkx + dkx*qiy - dky*qix -
+        2.0*(qixx*qkxy+qixy*qkyy+qixz*qkyz-qixy*qkxx-qiyy*qkxy-qiyz*qkxz);
+
+      // get reciprocal distance terms for this interaction
+
+      rr1 = 1.0 / r;
+      rr3 = rr1 / r2;
+      rr5 = 3.0 * rr3 / r2;
+      rr7 = 5.0 * rr5 / r2;
+      rr9 = 7.0 * rr7 / r2;
+      rr11 = 9.0 * rr9 / r2;
+
+      // get damping coefficients for the Pauli repulsion energy
+
+      damprep(r,r2,rr1,rr3,rr5,rr7,rr9,rr11,11,dmpi,dmpk,dmpik);
+
+      // calculate intermediate terms needed for the energy
+
+      term1 = vali*valk;
+      term2 = valk*dir - vali*dkr + dik;
+      term3 = vali*qkr + valk*qir - dir*dkr + 2.0*(dkqi-diqk+qiqk);
+      term4 = dir*qkr - dkr*qir - 4.0*qik;
+      term5 = qir*qkr;
+      eterm = term1*dmpik[0] + term2*dmpik[2] +
+        term3*dmpik[4] + term4*dmpik[6] + term5*dmpik[8];
+
+      // compute the Pauli repulsion energy for this interaction
+
+      sizik = sizi * sizk * factor_repel;
+      e = sizik * eterm * rr1;
+
+      // calculate intermediate terms for force and torque
+
+      de = term1*dmpik[2] + term2*dmpik[4] + term3*dmpik[6] +
+        term4*dmpik[8] + term5*dmpik[10];
+      term1 = -valk*dmpik[2] + dkr*dmpik[4] - qkr*dmpik[6];
+      term2 = vali*dmpik[2] + dir*dmpik[4] + qir*dmpik[6];
+      term3 = 2.0 * dmpik[4];
+      term4 = 2.0 * (-valk*dmpik[4] + dkr*dmpik[6] - qkr*dmpik[8]);
+      term5 = 2.0 * (-vali*dmpik[4] - dir*dmpik[6] - qir*dmpik[8]);
+      term6 = 4.0 * dmpik[6];
+
+      // compute the force components for this interaction
+
+      frcx = de*xr + term1*dix + term2*dkx + term3*(diqkx-dkqix) +
+        term4*qix + term5*qkx + term6*(qixk+qkxi);
+      frcy = de*yr + term1*diy + term2*dky + term3*(diqky-dkqiy) +
+        term4*qiy + term5*qky + term6*(qiyk+qkyi);
+      frcz = de*zr + term1*diz + term2*dkz + term3*(diqkz-dkqiz) +
+        term4*qiz + term5*qkz + term6*(qizk+qkzi);
+      frcx = frcx*rr1 + eterm*rr3*xr;
+      frcy = frcy*rr1 + eterm*rr3*yr;
+      frcz = frcz*rr1 + eterm*rr3*zr;
+      frcx = sizik * frcx;
+      frcy = sizik * frcy;
+      frcz = sizik * frcz;
+
+      // compute the torque components for this interaction
+
+      ttri[0] = -dmpik[2]*dikx + term1*dirx + term3*(dqikx+dkqirx) -
+        term4*qirx - term6*(qikrx+qikx);
+      ttri[1] = -dmpik[2]*diky + term1*diry + term3*(dqiky+dkqiry) -
+        term4*qiry - term6*(qikry+qiky);
+      ttri[2] = -dmpik[2]*dikz + term1*dirz + term3*(dqikz+dkqirz) -
+        term4*qirz - term6*(qikrz+qikz);
+      ttrk[0] = dmpik[2]*dikx + term2*dkrx - term3*(dqikx+diqkrx) -
+        term5*qkrx - term6*(qkirx-qikx);
+      ttrk[1] = dmpik[2]*diky + term2*dkry - term3*(dqiky+diqkry) -
+        term5*qkry - term6*(qkiry-qiky);
+      ttrk[2] = dmpik[2]*dikz + term2*dkrz - term3*(dqikz+diqkrz) -
+        term5*qkrz - term6*(qkirz-qikz);
+      ttri[0] = sizik * ttri[0] * rr1;
+      ttri[1] = sizik * ttri[1] * rr1;
+      ttri[2] = sizik * ttri[2] * rr1;
+      ttrk[0] = sizik * ttrk[0] * rr1;
+      ttrk[1] = sizik * ttrk[1] * rr1;
+      ttrk[2] = sizik * ttrk[2] * rr1;
+
+      // use energy switching if near the cutoff distance
+
+      if (r2 > cut2) {
+        r3 = r2 * r;
+        r4 = r2 * r2;
+        r5 = r2 * r3;
+        taper = c5*r5 + c4*r4 + c3*r3 + c2*r2 + c1*r + c0;
+        dtaper = 5.0*c5*r4 + 4.0*c4*r3 + 3.0*c3*r2 + 2.0*c2*r + c1;
+        dtaper *= e * rr1;
+        e *= taper;
+        frcx = frcx*taper - dtaper*xr;
+        frcy = frcy*taper - dtaper*yr;
+        frcz = frcz*taper - dtaper*zr;
+        for (k = 0; k < 3; k++) {
+          ttri[k] *= taper;
+          ttrk[k] *= taper;
+        }
+      }
+
+      erepulse += e;
+
+      // increment force-based gradient and torque on atom I
+
+      f[i][0] -= frcx;
+      f[i][1] -= frcy;
+      f[i][2] -= frcz;
+      tq[i][0] += ttri[0];
+      tq[i][1] += ttri[1];
+      tq[i][2] += ttri[2];
+
+      // increment force-based gradient and torque on atom J
+
+      f[j][0] += frcx;
+      f[j][1] += frcy;
+      f[j][2] += frcz;
+      tq[j][0] += ttrk[0];
+      tq[j][1] += ttrk[1];
+      tq[j][2] += ttrk[2];
+
+      // increment the virial due to pairwise Cartesian forces
+
+      if (vflag_global) {
+        vxx = -xr * frcx;
+        vxy = -0.5 * (yr*frcx+xr*frcy);
+        vxz = -0.5 * (zr*frcx+xr*frcz);
+        vyy = -yr * frcy;
+        vyz = -0.5 * (zr*frcy+yr*frcz);
+        vzz = -zr * frcz;
+
+        virrepulse[0] -= vxx;
+        virrepulse[1] -= vyy;
+        virrepulse[2] -= vzz;
+        virrepulse[3] -= vxy;
+        virrepulse[4] -= vxz;
+        virrepulse[5] -= vyz;
+      }
+    }
+  }
+
+  // reverse comm to sum torque from ghost atoms to owned atoms
+
+  crstyle = TORQUE;
+  comm->reverse_comm(this);
+
+  // resolve site torques then increment forces and virial
+
+  for (i = 0; i < nlocal; i++) {
+    torque2force(i,tq[i],fix,fiy,fiz,f);
+
+    if (!vflag_global) continue;
+
+    iz = zaxis2local[i];
+    ix = xaxis2local[i];
+    iy = yaxis2local[i];
+
+    xiz = x[iz][0] - x[i][0];
+    yiz = x[iz][1] - x[i][1];
+    ziz = x[iz][2] - x[i][2];
+    xix = x[ix][0] - x[i][0];
+    yix = x[ix][1] - x[i][1];
+    zix = x[ix][2] - x[i][2];
+    xiy = x[iy][0] - x[i][0];
+    yiy = x[iy][1] - x[i][1];
+    ziy = x[iy][2] - x[i][2];
+
+    vxx = xix*fix[0] + xiy*fiy[0] + xiz*fiz[0];
+    vyy = yix*fix[1] + yiy*fiy[1] + yiz*fiz[1];
+    vzz = zix*fix[2] + ziy*fiy[2] + ziz*fiz[2];
+    vxy = 0.5 * (yix*fix[0] + yiy*fiy[0] + yiz*fiz[0] +
+                 xix*fix[1] + xiy*fiy[1] + xiz*fiz[1]);
+    vxz = 0.5 * (zix*fix[0] + ziy*fiy[0] + ziz*fiz[0] +
+                 xix*fix[2] + xiy*fiy[2] + xiz*fiz[2]);
+    vyz = 0.5 * (zix*fix[1] + ziy*fiy[1] + ziz*fiz[1] +
+                 yix*fix[2] + yiy*fiy[2] + yiz*fiz[2]);
+
+    virrepulse[0] -= vxx;
+    virrepulse[1] -= vyy;
+    virrepulse[2] -= vzz;
+    virrepulse[3] -= vxy;
+    virrepulse[4] -= vxz;
+    virrepulse[5] -= vyz;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   damprep generates coefficients for the Pauli repulsion
+   damping function for powers of the interatomic distance
+
+   literature reference:
+
+   J. A. Rackers and J. W. Ponder, "Classical Pauli Repulsion: An
+   Anisotropic, Atomic Multipole Model", Journal of Chemical Physics,
+   150, 084104 (2019)
+------------------------------------------------------------------------- */
+
+void PairAmoeba::damprep(double r, double r2, double rr1, double rr3,
+                         double rr5, double rr7, double rr9, double rr11,
+                         int rorder, double dmpi, double dmpk, double *dmpik)
+{
+  double r3,r4;
+  double r5,r6,r7,r8;
+  double s,ds,d2s;
+  double d3s,d4s,d5s;
+  double dmpi2,dmpk2;
+  double dmpi22,dmpi23;
+  double dmpi24,dmpi25;
+  double dmpi26,dmpi27;
+  double dmpk22,dmpk23;
+  double dmpk24,dmpk25;
+  double dmpk26;
+  double eps,diff;
+  double expi,expk;
+  double dampi,dampk;
+  double pre,term,tmp;
+
+  // compute tolerance value for damping exponents
+
+  eps = 0.001;
+  diff = fabs(dmpi-dmpk);
+
+  // treat the case where alpha damping exponents are equal
+
+  if (diff < eps) {
+    r3 = r2 * r;
+    r4 = r3 * r;
+    r5 = r4 * r;
+    r6 = r5 * r;
+    r7 = r6 * r;
+    dmpi2 = 0.5 * dmpi;
+    dampi = dmpi2 * r;
+    expi = exp(-dampi);
+    dmpi22 = dmpi2 * dmpi2;
+    dmpi23 = dmpi22 * dmpi2;
+    dmpi24 = dmpi23 * dmpi2;
+    dmpi25 = dmpi24 * dmpi2;
+    dmpi26 = dmpi25 * dmpi2;
+    pre = 128.0;
+    s = (r + dmpi2*r2 + dmpi22*r3/3.0) * expi;
+
+    ds = (dmpi22*r3 + dmpi23*r4) * expi / 3.0;
+    d2s = dmpi24 * expi * r5 / 9.0;
+    d3s = dmpi25 * expi * r6 / 45.0;
+    d4s = (dmpi25*r6 + dmpi26*r7) * expi / 315.0;
+    if (rorder >= 11) {
+      r8 = r7 * r;
+      dmpi27 = dmpi2 * dmpi26;
+      d5s = (dmpi25*r6 + dmpi26*r7 + dmpi27*r8/3.0) * expi / 945.0;
+    } else d5s = 0.0;
+
+  // treat the case where alpha damping exponents are unequal
+
+  } else {
+    r3 = r2 * r;
+    r4 = r3 * r;
+    r5 = r4 * r;
+    dmpi2 = 0.5 * dmpi;
+    dmpk2 = 0.5 * dmpk;
+    dampi = dmpi2 * r;
+    dampk = dmpk2 * r;
+    expi = exp(-dampi);
+    expk = exp(-dampk);
+    dmpi22 = dmpi2 * dmpi2;
+    dmpi23 = dmpi22 * dmpi2;
+    dmpi24 = dmpi23 * dmpi2;
+    dmpi25 = dmpi24 * dmpi2;
+    dmpk22 = dmpk2 * dmpk2;
+    dmpk23 = dmpk22 * dmpk2;
+    dmpk24 = dmpk23 * dmpk2;
+    dmpk25 = dmpk24 * dmpk2;
+    term = dmpi22 - dmpk22;
+    pre = 8192.0 * dmpi23 * dmpk23 / (term*term*term*term);
+    tmp = 4.0 * dmpi2 * dmpk2 / term;
+    s = (dampi-tmp)*expk + (dampk+tmp)*expi;
+
+    ds = (dmpi2*dmpk2*r2 - 4.0*dmpi2*dmpk22*r/term -
+          4.0*dmpi2*dmpk2/term) * expk +
+      (dmpi2*dmpk2*r2 + 4.0*dmpi22*dmpk2*r/term + 4.0*dmpi2*dmpk2/term) * expi;
+    d2s = (dmpi2*dmpk2*r2/3.0 + dmpi2*dmpk22*r3/3.0 -
+           (4.0/3.0)*dmpi2*dmpk23*r2/term - 4.0*dmpi2*dmpk22*r/term -
+           4.0*dmpi2*dmpk2/term) * expk +
+      (dmpi2*dmpk2*r2/3.0 + dmpi22*dmpk2*r3/3.0 +
+       (4.0/3.0)*dmpi23*dmpk2*r2/term + 4.0*dmpi22*dmpk2*r/term +
+       4.0*dmpi2*dmpk2/term) * expi;
+    d3s = (dmpi2*dmpk23*r4/15.0 + dmpi2*dmpk22*r3/5.0 + dmpi2*dmpk2*r2/5.0 -
+           (4.0/15.0)*dmpi2*dmpk24*r3/term - (8.0/5.0)*dmpi2*dmpk23*r2/term -
+           4.0*dmpi2*dmpk22*r/term - 4.0/term*dmpi2*dmpk2) * expk +
+      (dmpi23*dmpk2*r4/15.0 + dmpi22*dmpk2*r3/5.0 + dmpi2*dmpk2*r2/5.0 +
+       (4.0/15.0)*dmpi24*dmpk2*r3/term + (8.0/5.0)*dmpi23*dmpk2*r2/term +
+       4.0*dmpi22*dmpk2*r/term + 4.0/term*dmpi2*dmpk2) * expi;
+    d4s = (dmpi2*dmpk24*r5/105.0 + (2.0/35.0)*dmpi2*dmpk23*r4 +
+           dmpi2*dmpk22*r3/7.0 + dmpi2*dmpk2*r2/7.0 -
+           (4.0/105.0)*dmpi2*dmpk25*r4/term - (8.0/21.0)*dmpi2*dmpk24*r3/term -
+           (12.0/7.0)*dmpi2*dmpk23*r2/term - 4.0*dmpi2*dmpk22*r/term -
+           4.0*dmpi2*dmpk2/term) * expk +
+      (dmpi24*dmpk2*r5/105.0 + (2.0/35.0)*dmpi23*dmpk2*r4 +
+       dmpi22*dmpk2*r3/7.0 + dmpi2*dmpk2*r2/7.0 +
+       (4.0/105.0)*dmpi25*dmpk2*r4/term + (8.0/21.0)*dmpi24*dmpk2*r3/term +
+       (12.0/7.0)*dmpi23*dmpk2*r2/term + 4.0*dmpi22*dmpk2*r/term +
+       4.0*dmpi2*dmpk2/term) * expi;
+
+    if (rorder >= 11) {
+      r6 = r5 * r;
+      dmpi26 = dmpi25 * dmpi2;
+      dmpk26 = dmpk25 * dmpk2;
+      d5s = (dmpi2*dmpk25*r6/945.0 + (2.0/189.0)*dmpi2*dmpk24*r5 +
+             dmpi2*dmpk23*r4/21.0 + dmpi2*dmpk22*r3/9.0 + dmpi2*dmpk2*r2/9.0 -
+             (4.0/945.0)*dmpi2*dmpk26*r5/term -
+             (4.0/63.0)*dmpi2*dmpk25*r4/term - (4.0/9.0)*dmpi2*dmpk24*r3/term -
+             (16.0/9.0)*dmpi2*dmpk23*r2/term - 4.0*dmpi2*dmpk22*r/term -
+             4.0*dmpi2*dmpk2/term) * expk +
+        (dmpi25*dmpk2*r6/945.0 + (2.0/189.0)*dmpi24*dmpk2*r5 +
+         dmpi23*dmpk2*r4/21.0 + dmpi22*dmpk2*r3/9.0 + dmpi2*dmpk2*r2/9.0 +
+         (4.0/945.0)*dmpi26*dmpk2*r5/term + (4.0/63.0)*dmpi25*dmpk2*r4/term +
+         (4.0/9.0)*dmpi24*dmpk2*r3/term + (16.0/9.0)*dmpi23*dmpk2*r2/term +
+         4.0*dmpi22*dmpk2*r/term + 4.0*dmpi2*dmpk2/term) * expi;
+    } else d5s = 0.0;
+  }
+
+  // convert partial derivatives into full derivatives
+
+  s = s * rr1;
+  ds = ds * rr3;
+  d2s = d2s * rr5;
+  d3s = d3s * rr7;
+  d4s = d4s * rr9;
+  d5s = d5s * rr11;
+  dmpik[0] = 0.5 * pre * s * s;
+  dmpik[2] = pre * s * ds;
+  dmpik[4] = pre * (s*d2s + ds*ds);
+  dmpik[6] = pre * (s*d3s + 3.0*ds*d2s);
+  dmpik[8] = pre * (s*d4s + 4.0*ds*d3s + 3.0*d2s*d2s);
+  if (rorder >= 11) dmpik[10] = pre * (s*d5s + 5.0*ds*d4s + 10.0*d2s*d3s);
+}
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
new file mode 100644
index 0000000000..dedeaffb09
--- /dev/null
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -0,0 +1,1135 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "fix_store_peratom.h"
+#include "neigh_list.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+enum{NOFRAME,ZONLY,ZTHENX,BISECTOR,ZBISECT,THREEFOLD};
+
+// ----------------------------------------------------------------------
+// utility methods used by different parts of the AMOEBA force field
+// ----------------------------------------------------------------------
+
+/* ----------------------------------------------------------------------
+   kmpole performs one-time assignment of
+     xyzaxis multipole neighbors to each owned atom
+     any of the values can be 0 if not used
+     yaxis can later be negative due to chkpole()
+   also sets polaxe and pole[13] multipole for each owned atom
+------------------------------------------------------------------------- */
+
+void PairAmoeba::kmpole()
+{
+  bool path;
+  int i,j,k,m,j12,k12,m12,k13,m13,flag;
+  int iframe,nframe;
+  int itype,jtype,ktype,mtype,xtype,ytype,ztype;
+  tagint jneigh,kneigh,mneigh;
+
+  // DEBUG vectors
+
+  tagint bondneigh[12];
+  tagint angleneigh[36];
+
+  amtype = atom->ivector[index_amtype];
+  int *polaxe = atom->ivector[index_polaxe];
+  double **xyzaxis = atom->darray[index_xyzaxis];
+  double **pole = fixpole->astore;
+
+  int **nspecial = atom->nspecial;
+  tagint **special = atom->special;
+  int nlocal = atom->nlocal;
+
+  int nmissing = 0;
+
+  for (i = 0; i < nlocal; i++) {
+    itype = amtype[i];
+    nframe = nmultiframe[itype];
+
+    // flag is used to prevent matching multiple times
+    // only first match is used
+
+    flag = 0;
+
+    // create a sorted version of bond/angle neighs from special[][]
+    // NOTE: this is to try and do it identically to Tinker
+    //   b/c I think in Tinker, which case is seen first can depend on atom order
+
+    for (j = 0; j < nspecial[i][0]; j++)
+      bondneigh[j] = special[i][j];
+    for (m = 0; m < nspecial[i][0]; m++) {
+      tagint smallest = MAXTAGINT;
+      for (j = m; j < nspecial[i][0]; j++) {
+        if (bondneigh[j] < smallest) {
+          smallest = bondneigh[j];
+          k = j;
+          bondneigh[k] = bondneigh[m];
+          bondneigh[m] = smallest;
+        }
+      }
+    }
+
+    for (j = nspecial[i][0]; j < nspecial[i][1]; j++)
+      angleneigh[j] = special[i][j];
+    for (m = nspecial[i][0]; m < nspecial[i][1]; m++) {
+      tagint smallest = MAXTAGINT;
+      for (j = m; j < nspecial[i][1]; j++) {
+        if (angleneigh[j] < smallest) {
+          smallest = angleneigh[j];
+          k = j;
+        }
+        angleneigh[k] = angleneigh[m];
+        angleneigh[m] = smallest;
+      }
+    }
+
+    // assign xyz axis and fpole via only 1-2 connected atoms
+
+    for (iframe = 0; iframe < nframe; iframe++) {
+      xtype = xpole[itype][iframe];
+      ytype = ypole[itype][iframe];
+      ztype = zpole[itype][iframe];
+      for (j12 = 0; j12 < nspecial[i][0]; j12++) {
+        jneigh = bondneigh[j12];
+        j = atom->map(jneigh);
+        if (j < 0)
+          error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+        jtype = amtype[j];
+        if (jtype == ztype) {
+          for (k12 = 0; k12 < nspecial[i][0]; k12++) {
+            if (k12 == j12) continue;
+            kneigh = bondneigh[k12];
+            k = atom->map(kneigh);
+            if (k < 0)
+              error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+            ktype = amtype[k];
+            if (ktype == xtype) {
+              if (ytype == 0 && !flag) {
+                flag = 1;
+                xyzaxis[i][2] = ubuf(jneigh).d;
+                xyzaxis[i][0] = ubuf(kneigh).d;
+                xyzaxis[i][1] = 0.0;
+                polaxe[i] = mpaxis[itype][iframe];
+                for (j = 0; j < 13; j++)
+                  pole[i][j] = fpole[itype][iframe][j];
+              } else {
+                for (m12 = 0; m12 < nspecial[i][0]; m12++) {
+                  if (m12 == j12 || m12 == k12) continue;
+                  mneigh = bondneigh[m12];
+                  m = atom->map(mneigh);
+                  if (m < 0)
+                    error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+                  mtype = amtype[m];
+                  if (mtype == ytype && !flag) {
+                    flag = 1;
+                    xyzaxis[i][2] = ubuf(jneigh).d;
+                    xyzaxis[i][0] = ubuf(kneigh).d;
+                    xyzaxis[i][1] = ubuf(mneigh).d;
+                    polaxe[i] = mpaxis[itype][iframe];
+                    for (j = 0; j < 13; j++)
+                      pole[i][j] = fpole[itype][iframe][j];
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+
+    if (flag) continue;
+
+    // assign xyz axis via 1-2 and 1-3 connected atoms
+
+    for (iframe = 0; iframe < nframe; iframe++) {
+      xtype = xpole[itype][iframe];
+      ytype = ypole[itype][iframe];
+      ztype = zpole[itype][iframe];
+      for (j12 = 0; j12 < nspecial[i][0]; j12++) {
+        jneigh = bondneigh[j12];
+        j = atom->map(jneigh);
+        if (j < 0) error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+        jtype = amtype[j];
+        if (jtype == ztype) {
+          for (k13 = nspecial[i][0]; k13 < nspecial[i][1]; k13++) {
+            kneigh = angleneigh[k13];
+            k = atom->map(kneigh);
+            if (k < 0) error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+            ktype = amtype[k];
+            path = false;
+            for (m12 = 0; m12 < nspecial[k][0]; m12++)
+              if (special[k][m12] == jneigh) path = true;
+            if (!path) continue;
+
+            if (ktype == xtype) {
+              if (ytype == 0 && !flag) {
+                flag = 1;
+                xyzaxis[i][2] = ubuf(jneigh).d;
+                xyzaxis[i][0] = ubuf(kneigh).d;
+                xyzaxis[i][1] = 0.0;
+                polaxe[i] = mpaxis[itype][iframe];
+                for (j = 0; j < 13; j++)
+                  pole[i][j] = fpole[itype][iframe][j];
+              } else {
+                for (m13 = nspecial[i][0]; m13 < nspecial[i][1]; m13++) {
+                  if (m13 == k13) continue;
+                  mneigh = angleneigh[m13];
+                  m = atom->map(mneigh);
+                  if (m < 0)
+                    error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+                  mtype = amtype[m];
+                  path = false;
+                  for (m12 = 0; m12 < nspecial[m][0]; m12++)
+                    if (special[m][m12] == jneigh) path = true;
+                  if (!path) continue;
+                  if (mtype == ytype && !flag) {
+                    flag = 1;
+                    xyzaxis[i][2] = ubuf(jneigh).d;
+                    xyzaxis[i][0] = ubuf(kneigh).d;
+                    xyzaxis[i][1] = ubuf(mneigh).d;
+                    polaxe[i] = mpaxis[itype][iframe];
+                    for (j = 0; j < 13; j++)
+                      pole[i][j] = fpole[itype][iframe][j];
+                  }
+                }
+              }
+            }
+          }
+        }
+      }
+    }
+
+    if (flag) continue;
+
+    // assign xyz axis via only a z-defining atom
+
+    for (iframe = 0; iframe < nframe; iframe++) {
+      xtype = xpole[itype][iframe];
+      ytype = ypole[itype][iframe];
+      ztype = zpole[itype][iframe];
+      for (j12 = 0; j12 < nspecial[i][0]; j12++) {
+        jneigh = bondneigh[j12];
+        j = atom->map(jneigh);
+        if (j < 0) error->one(FLERR,"AMOEBA kmpole() could not find bond partner");
+        jtype = amtype[j];
+        if (jtype == ztype) {
+          if (xtype == 0 && !flag) {
+            flag = 1;
+            xyzaxis[i][2] = ubuf(jneigh).d;
+            xyzaxis[i][0] = xyzaxis[i][1] = 0.0;
+            polaxe[i] = mpaxis[itype][iframe];
+            for (j = 0; j < 13; j++)
+              pole[i][j] = fpole[itype][iframe][j];
+          }
+        }
+      }
+    }
+
+    if (flag) continue;
+
+    // assign xyz axis via no connected atoms
+
+    for (iframe = 0; iframe < nframe; iframe++) {
+      xtype = xpole[itype][iframe];
+      ytype = ypole[itype][iframe];
+      ztype = zpole[itype][iframe];
+      if (ztype == 0 && !flag) {
+        flag = 1;
+        xyzaxis[i][2] = xyzaxis[i][1] = xyzaxis[i][0] = 0.0;
+        polaxe[i] = mpaxis[itype][iframe];
+        for (j = 0; j < 13; j++)
+          pole[i][j] = fpole[itype][iframe][j];
+      }
+    }
+
+    if (flag) continue;
+
+    // flag error if could not assign xyz axis
+
+    nmissing++;
+  }
+
+  // error check on missing settings
+
+  int nmissing_all;
+  MPI_Allreduce(&nmissing,&nmissing_all,1,MPI_INT,MPI_SUM,world);
+  if (nmissing_all)
+    error->all(FLERR, "Pair amoeba: {} multipole settings missing\n", nmissing_all);
+}
+
+/* ----------------------------------------------------------------------
+   chkpole inverts atomic multipole moments as necessary
+   at sites with chiral local reference frame definitions
+   called every timestep for each atom I
+------------------------------------------------------------------------- */
+
+void PairAmoeba::chkpole(int i)
+{
+  bool check;
+  int ib,ic,id;
+  double xad,yad,zad;
+  double xbd,ybd,zbd;
+  double xcd,ycd,zcd;
+  double c1,c2,c3,vol;
+
+  double **pole = fixpole->astore;
+
+  int *polaxe = atom->ivector[index_polaxe];
+  double **xyzaxis = atom->darray[index_xyzaxis];
+  tagint yaxisID = (tagint) ubuf(xyzaxis[i][1]).i;
+
+  // test for chirality inversion
+  // if not, return
+
+  check = true;
+  if (polaxe[i] != ZTHENX) check = false;
+  if (yaxisID == 0) check = false;
+  if (!check) return;
+
+  ib = zaxis2local[i];
+  ic = xaxis2local[i];
+  id = yaxis2local[i];
+
+  // compute the signed parallelpiped volume at chiral site
+
+  double **x = atom->x;
+
+  xad = x[i][0] - x[id][0];
+  yad = x[i][1] - x[id][1];
+  zad = x[i][2] - x[id][2];
+  xbd = x[ib][0] - x[id][0];
+  ybd = x[ib][1] - x[id][1];
+  zbd = x[ib][2] - x[id][2];
+  xcd = x[ic][0] - x[id][0];
+  ycd = x[ic][1] - x[id][1];
+  zcd = x[ic][2] - x[id][2];
+  c1 = ybd*zcd - zbd*ycd;
+  c2 = ycd*zad - zcd*yad;
+  c3 = yad*zbd - zad*ybd;
+  vol = xad*c1 + xbd*c2 + xcd*c3;
+
+  // invert atomic multipole components involving the y-axis
+  // flip sign in permanent yaxis, not yaxis2local
+
+  if ((yaxisID < 0 && vol > 0.0) || (yaxisID > 0 && vol < 0.0)) {
+    xyzaxis[i][1] = -ubuf(yaxisID).d;
+    pole[i][2] = -pole[i][2];
+    pole[i][5] = -pole[i][5];
+    pole[i][7] = -pole[i][7];
+    pole[i][9] = -pole[i][9];
+    pole[i][11] = -pole[i][11];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   rotmat finds the rotation matrix that rotates the local
+   coordinate system into the global frame at a multipole site
+   called every timestep for each atom I
+------------------------------------------------------------------------- */
+
+void PairAmoeba::rotmat(int i)
+{
+  int ix,iy,iz;
+  double r,dot;
+  double xi,yi,zi;
+  double dx,dy,dz;
+  double dx1,dy1,dz1;
+  double dx2,dy2,dz2;
+  double dx3,dy3,dz3;
+
+  int *polaxe = atom->ivector[index_polaxe];
+
+  // get coordinates and frame definition for the multipole site
+
+  double **x = atom->x;
+
+  xi = x[i][0];
+  yi = x[i][1];
+  zi = x[i][2];
+
+  iz = zaxis2local[i];
+  ix = xaxis2local[i];
+  iy = yaxis2local[i];
+
+  // use the identity matrix as the default rotation matrix
+
+  rotate[0][0] = 1.0;
+  rotate[0][1] = 0.0;
+  rotate[0][2] = 0.0;
+  rotate[2][0] = 0.0;
+  rotate[2][1] = 0.0;
+  rotate[2][2] = 1.0;
+
+  // z-only frame rotation matrix elements for z-axis only
+
+  if (polaxe[i] == ZONLY) {
+    dx = x[iz][0] - xi;
+    dy = x[iz][1] - yi;
+    dz = x[iz][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[2][0] = dx / r;
+    rotate[2][1] = dy / r;
+    rotate[2][2] = dz / r;
+    dx = 1.0;
+    dy = 0.0;
+    dz = 0.0;
+    dot = rotate[2][0];
+    if (fabs(dot) > 0.866) {
+      dx = 0.0;
+      dy = 1.0;
+      dot = rotate[2][1];
+    }
+    dx = dx - dot*rotate[2][0];
+    dy = dy - dot*rotate[2][1];
+    dz = dz - dot*rotate[2][2];
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[0][0] = dx / r;
+    rotate[0][1] = dy / r;
+    rotate[0][2] = dz / r;
+
+  // z-then-x frame rotation matrix elements for z- and x-axes
+
+  } else if (polaxe[i] == ZTHENX) {
+    dx = x[iz][0] - xi;
+    dy = x[iz][1] - yi;
+    dz = x[iz][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[2][0] = dx / r;
+    rotate[2][1] = dy / r;
+    rotate[2][2] = dz / r;
+    dx = x[ix][0] - xi;
+    dy = x[ix][1] - yi;
+    dz = x[ix][2] - zi;
+    dot = dx*rotate[2][0] + dy*rotate[2][1] + dz*rotate[2][2];
+    dx = dx - dot*rotate[2][0];
+    dy = dy - dot*rotate[2][1];
+    dz = dz - dot*rotate[2][2];
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[0][0] = dx / r;
+    rotate[0][1] = dy / r;
+    rotate[0][2] = dz / r;
+
+  // bisector frame rotation matrix elements for z- and x-axes
+
+  } else if (polaxe[i] == BISECTOR) {
+    dx = x[iz][0] - xi;
+    dy = x[iz][1] - yi;
+    dz = x[iz][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx1 = dx / r;
+    dy1 = dy / r;
+    dz1 = dz / r;
+    dx = x[ix][0] - xi;
+    dy = x[ix][1] - yi;
+    dz = x[ix][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx2 = dx / r;
+    dy2 = dy / r;
+    dz2 = dz / r;
+    dx = dx1 + dx2;
+    dy = dy1 + dy2;
+    dz = dz1 + dz2;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[2][0] = dx / r;
+    rotate[2][1] = dy / r;
+    rotate[2][2] = dz / r;
+    dot = dx2*rotate[2][0] + dy2*rotate[2][1] + dz2*rotate[2][2];
+    dx = dx2 - dot*rotate[2][0];
+    dy = dy2 - dot*rotate[2][1];
+    dz = dz2 - dot*rotate[2][2];
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[0][0] = dx / r;
+    rotate[0][1] = dy / r;
+    rotate[0][2] = dz / r;
+
+  // z-bisect frame rotation matrix elements for z- and x-axes
+
+  } else if (polaxe[i] == ZBISECT) {
+    dx = x[iz][0] - xi;
+    dy = x[iz][1] - yi;
+    dz = x[iz][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[2][0] = dx / r;
+    rotate[2][1] = dy / r;
+    rotate[2][2] = dz / r;
+    dx = x[ix][0] - xi;
+    dy = x[ix][1] - yi;
+    dz = x[ix][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx1 = dx / r;
+    dy1 = dy / r;
+    dz1 = dz / r;
+    dx = x[iy][0] - xi;
+    dy = x[iy][1] - yi;
+    dz = x[iy][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx2 = dx / r;
+    dy2 = dy / r;
+    dz2 = dz / r;
+    dx = dx1 + dx2;
+    dy = dy1 + dy2;
+    dz = dz1 + dz2;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx = dx / r;
+    dy = dy / r;
+    dz = dz / r;
+    dot = dx*rotate[2][0] + dy*rotate[2][1] + dz*rotate[2][2];
+    dx = dx - dot*rotate[2][0];
+    dy = dy - dot*rotate[2][1];
+    dz = dz - dot*rotate[2][2];
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[0][0] = dx / r;
+    rotate[0][1] = dy / r;
+    rotate[0][2] = dz / r;
+
+  // 3-fold frame rotation matrix elements for z- and x-axes
+
+  } else if (polaxe[i] == THREEFOLD) {
+    dx = x[iz][0] - xi;
+    dy = x[iz][1] - yi;
+    dz = x[iz][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx1 = dx / r;
+    dy1 = dy / r;
+    dz1 = dz / r;
+    dx = x[ix][0] - xi;
+    dy = x[ix][1] - yi;
+    dz = x[ix][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx2 = dx / r;
+    dy2 = dy / r;
+    dz2 = dz / r;
+    dx = x[iy][0] - xi;
+    dy = x[iy][1] - yi;
+    dz = x[iy][2] - zi;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    dx3 = dx / r;
+    dy3 = dy / r;
+    dz3 = dz / r;
+    dx = dx1 + dx2 + dx3;
+    dy = dy1 + dy2 + dy3;
+    dz = dz1 + dz2 + dz3;
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[2][0] = dx / r;
+    rotate[2][1] = dy / r;
+    rotate[2][2] = dz / r;
+    dot = dx2*rotate[2][0] + dy2*rotate[2][1] + dz2*rotate[2][2];
+    dx = dx2 - dot*rotate[2][0];
+    dy = dy2 - dot*rotate[2][1];
+    dz = dz2 - dot*rotate[2][2];
+    r = sqrt(dx*dx + dy*dy + dz*dz);
+    rotate[0][0] = dx / r;
+    rotate[0][1] = dy / r;
+    rotate[0][2] = dz / r;
+  }
+
+  // finally, find rotation matrix elements for the y-axis
+
+  rotate[1][0] = rotate[0][2]*rotate[2][1] - rotate[0][1]*rotate[2][2];
+  rotate[1][1] = rotate[0][0]*rotate[2][2] - rotate[0][2]*rotate[2][0];
+  rotate[1][2] = rotate[0][1]*rotate[2][0] - rotate[0][0]*rotate[2][1];
+}
+
+/* ----------------------------------------------------------------------
+   rotsite rotates the local frame atomic multipoles at a
+   specified site into the global coordinate frame by applying a rotation matrix
+   called every timestep for each atom Isite
+------------------------------------------------------------------------- */
+
+void PairAmoeba::rotsite(int isite)
+{
+  int i,j,k,m;
+  double mp[3][3];
+  double rp[3][3];
+
+  double **pole = fixpole->astore;
+
+  // monopoles have the same value in any coordinate frame
+
+  rpole[isite][0] = pole[isite][0];
+
+  // rotate the dipoles to the global coordinate frame
+
+  for (i = 1; i <= 3; i++) {
+    rpole[isite][i] = 0.0;
+    for (j = 1; j <= 3; j++)
+      rpole[isite][i] += pole[isite][j] * rotate[j-1][i-1];
+  }
+
+  // rotate the quadrupoles to the global coordinate frame
+
+  k = 4;
+  for (i = 0; i < 3; i++) {
+    for (j = 0; j < 3; j++) {
+      mp[j][i] = pole[isite][k];
+      rp[j][i] = 0.0;
+      k++;
+    }
+  }
+
+  for (i = 0; i < 3; i++) {
+    for (j = 0; j < 3; j++) {
+      if (j < i) rp[j][i] = rp[i][j];
+      else {
+        for (k = 0; k < 3; k++)
+          for (m = 0; m < 3; m++)
+            rp[j][i] += rotate[k][i]*rotate[m][j] * mp[m][k];
+      }
+    }
+  }
+
+  k = 4;
+  for (i = 0; i < 3; i++) {
+    for (j = 0; j < 3; j++) {
+      rpole[isite][k] = rp[j][i];
+      k++;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   scan standard neighbor list and make it compatible with 1-5 neighbors
+   if IJ entry is a 1-2,1-3,1-4 neighbor then adjust offset to SBBITS15
+   else scan special15 to see if a 1-5 neighbor and adjust offset to SBBITS15
+   else do nothing to IJ entry
+------------------------------------------------------------------------- */
+
+void PairAmoeba::add_onefive_neighbors()
+{
+  int i,j,k,ii,jj,which,inum,jnum,n15;
+  tagint jtag;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  tagint *list15;
+
+  // test for overflow of reduced allowed size of neighbor list
+
+  if (atom->nlocal + atom->nghost > NEIGHMASK15)
+    error->one(FLERR,"Pair amoeba neighbor list overflow");
+
+  // neigh list
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // reset special neighbor flags to include 1-5 neighbors
+
+  tagint *tag = atom->tag;
+  int *nspecial15 = atom->nspecial15;
+  tagint **special15 = atom->special15;
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    n15 = nspecial15[i];
+    list15 = special15[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      which = j >> SBBITS & 3;
+      j &= NEIGHMASK;
+      jtag = tag[j];
+
+      if (!which) {
+        for (k = 0; k < n15; k++) {
+          if (list15[k] == jtag) {
+            which = 4;
+            break;
+          }
+        }
+      }
+
+      if (which) jlist[jj] = j ^ (which << SBBITS15);
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   update local indices of hydrogen neighbors for owned and ghost atoms
+   red2local = used for offset of hydrogen positions in Vdwl term
+   called on reneighboring steps, only for AMOEBA
+------------------------------------------------------------------------- */
+
+void PairAmoeba::find_hydrogen_neighbors()
+{
+  int index;
+  tagint id;
+
+  // grab current ptr for redID
+  // redID[i] = atom ID that atom I is bonded to
+  // red2local[i] = local index of that atom
+  // for furthest away ghost atoms, bond partner can be missing
+  // in that case red2local = -1, but only an error if accessed in hal()
+
+  double *redID = atom->dvector[index_redID];
+
+  int nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+
+  for (int i = 0; i < nall; i++) {
+    if (redID[i] == 0.0) red2local[i] = i;
+    else {
+      id = (tagint) ubuf(redID[i]).i;
+      index = atom->map(id);
+      if (index >= 0) index = domain->closest_image(i,index);
+      red2local[i] = index;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   update local indices of bond topology neighbors for owned atoms
+   xyz axis2local = used for multipole orientation
+   called on reneighboring steps
+------------------------------------------------------------------------- */
+
+void PairAmoeba::find_multipole_neighbors()
+{
+  int index;
+  tagint xaxisID,yaxisID,zaxisID;
+
+  // grab current pts for xaxis,yaxis,zaxis
+  // xyzaxis[i] = atom IDs that atom I uses for its multipole orientation
+  // can be zero if not used, in which case set local index to self
+  // yaxis can be negative, in which case use absolute value
+
+  double **xyzaxis = atom->darray[index_xyzaxis];
+
+  int nlocal = atom->nlocal;
+  int nmissing = 0;
+
+  for (int i = 0; i < nlocal; i++) {
+    xaxisID = (tagint) ubuf(xyzaxis[i][0]).i;
+    yaxisID = (tagint) ubuf(xyzaxis[i][1]).i;
+    zaxisID = (tagint) ubuf(xyzaxis[i][2]).i;
+
+    if (xaxisID) {
+      index = atom->map(xaxisID);
+      if (index == -1) nmissing++;
+      else {
+        index = domain->closest_image(i,index);
+        xaxis2local[i] = index;
+      }
+    } else xaxis2local[i] = i;
+
+    if (yaxisID) {
+      if (xyzaxis[i][1] < 0) yaxisID = -yaxisID;
+      index = atom->map(yaxisID);
+      if (index == -1) nmissing++;
+      else {
+        index = domain->closest_image(i,index);
+        yaxis2local[i] = index;
+      }
+    } else yaxis2local[i] = i;
+
+    if (zaxisID) {
+      index = atom->map(zaxisID);
+      if (index == -1) nmissing++;
+      else {
+        index = domain->closest_image(i,index);
+        zaxis2local[i] = index;
+      }
+    } else zaxis2local[i] = i;
+  }
+
+  // error check on missing neighbors
+
+  int nmissing_all;
+  MPI_Allreduce(&nmissing,&nmissing_all,1,MPI_INT,MPI_SUM,world);
+  if (nmissing_all)
+    error->all(FLERR, "Pair amoeba: {} multipole neighbors missing\n", nmissing_all);
+}
+
+/* ----------------------------------------------------------------------
+   torque2force takes the torque values on a single site defined by
+   a local coordinate frame and converts to Cartesian forces on
+   the original site and sites specifying the local frame, also
+   gives the x,y,z-force components needed for virial computation
+
+   force distribution for the 3-fold local frame by Chao Lu,
+   Ponder Lab, Washington University, July 2016
+
+   literature reference:
+
+   P. L. Popelier and A. J. Stone, "Formulae for the First and
+   Second Derivatives of Anisotropic Potentials with Respect to
+   Geometrical Parameters", Molecular Physics, 82, 411-425 (1994)
+
+   C. Segui, L. G. Pedersen and T. A. Darden, "Towards an Accurate
+   Representation of Electrostatics in Classical Force Fields:
+   Efficient Implementation of Multipolar Interactions in
+   Biomolecular Simulations", Journal of Chemical Physics, 120,
+   73-87 (2004)
+
+   i = single site = local atom index
+   trq = torque on that atom
+   frc xyz = returned xyz force components
+   f = force vector for local atoms, multiple atoms will be updated
+------------------------------------------------------------------------- */
+
+void PairAmoeba::torque2force(int i, double *trq,
+                              double *frcx, double *frcy, double *frcz,
+                              double **f)
+{
+  int j;
+  int ia,ib,ic,id;
+  int axetyp;
+  double du,dv,dw,dot;
+  double usiz,vsiz,wsiz;
+  double psiz,rsiz,ssiz;
+  double t1siz,t2siz;
+  double uvsiz,uwsiz,vwsiz;
+  double ursiz,ussiz;
+  double vssiz,wssiz;
+  double delsiz,dphiddel;
+  double uvcos,urcos;
+  double vscos,wscos;
+  double upcos,vpcos,wpcos;
+  double rwcos,rucos,rvcos;
+  double ut1cos,ut2cos;
+  double uvsin,ursin;
+  double vssin,wssin;
+  double rwsin,rusin,rvsin;
+  double ut1sin,ut2sin;
+  double dphidu,dphidv,dphidw;
+  double dphidr,dphids;
+  double u[3],v[3],w[3];
+  double p[3],r[3],s[3];
+  double t1[3],t2[3];
+  double uv[3],uw[3],vw[3];
+  double ur[3],us[3];
+  double vs[3],ws[3];
+  double del[3],eps[3];
+
+  double **x = atom->x;
+
+  // zero out force components on local frame-defining atoms
+
+  for (j = 0; j < 3; j++) {
+    frcz[j] = 0.0;
+    frcx[j] = 0.0;
+    frcy[j] = 0.0;
+  }
+
+  // get the local frame type and the frame-defining atoms
+
+  int *polaxe = atom->ivector[index_polaxe];
+  axetyp = polaxe[i];
+  if (axetyp == NOFRAME) return;
+
+  ia = zaxis2local[i];
+  ib = i;
+  ic = xaxis2local[i];
+  id = yaxis2local[i];
+
+  // construct the three rotation axes for the local frame
+
+  u[0] = x[ia][0] - x[ib][0];
+  u[1] = x[ia][1] - x[ib][1];
+  u[2] = x[ia][2] - x[ib][2];
+  usiz = sqrt(u[0]*u[0] + u[1]*u[1] + u[2]*u[2]);
+
+  if (axetyp != ZONLY) {
+    v[0] = x[ic][0] - x[ib][0];
+    v[1] = x[ic][1] - x[ib][1];
+    v[2] = x[ic][2] - x[ib][2];
+    vsiz = sqrt(v[0]*v[0] + v[1]*v[1] + v[2]*v[2]);
+  } else {
+    v[0] = 1.0;
+    v[1] = 0.0;
+    v[2] = 0.0;
+    vsiz = 1.0;
+    dot = u[0] / usiz;
+    if (fabs(dot) > 0.866) {
+      v[0] = 0.0;
+      v[1] = 1.0;
+    }
+  }
+
+  if (axetyp == ZBISECT || axetyp == THREEFOLD) {
+    w[0] = x[id][0] - x[ib][0];
+    w[1] = x[id][1] - x[ib][1];
+    w[2] = x[id][2] - x[ib][2];
+  } else {
+    w[0] = u[1]*v[2] - u[2]*v[1];
+    w[1] = u[2]*v[0] - u[0]*v[2];
+    w[2] = u[0]*v[1] - u[1]*v[0];
+  }
+
+  wsiz = sqrt(w[0]*w[0] + w[1]*w[1] + w[2]*w[2]);
+
+  for (j = 0; j < 3; j++) {
+    u[j] /= usiz;
+    v[j] /= vsiz;
+    w[j] /= wsiz;
+  }
+
+  // build some additional axes needed for the Z-Bisect method
+
+  if (axetyp == ZBISECT) {
+    r[0] = v[0] + w[0];
+    r[1] = v[1] + w[1];
+    r[2] = v[2] + w[2];
+    rsiz = sqrt(r[0]*r[0] + r[1]*r[1] + r[2]*r[2]);
+    s[0] = u[1]*r[2] - u[2]*r[1];
+    s[1] = u[2]*r[0] - u[0]*r[2];
+    s[2] = u[0]*r[1] - u[1]*r[0];
+    ssiz = sqrt(s[0]*s[0] + s[1]*s[1] + s[2]*s[2]);
+    for (j = 0; j < 3; j++) {
+      r[j] /= rsiz;
+      s[j] /= ssiz;
+    }
+  }
+
+  // find the perpendicular and angle for each pair of axes
+
+  uv[0] = v[1]*u[2] - v[2]*u[1];
+  uv[1] = v[2]*u[0] - v[0]*u[2];
+  uv[2] = v[0]*u[1] - v[1]*u[0];
+  uvsiz = sqrt(uv[0]*uv[0] + uv[1]*uv[1] + uv[2]*uv[2]);
+  uw[0] = w[1]*u[2] - w[2]*u[1];
+  uw[1] = w[2]*u[0] - w[0]*u[2];
+  uw[2] = w[0]*u[1] - w[1]*u[0];
+  uwsiz = sqrt(uw[0]*uw[0] + uw[1]*uw[1] + uw[2]*uw[2]);
+  vw[0] = w[1]*v[2] - w[2]*v[1];
+  vw[1] = w[2]*v[0] - w[0]*v[2];
+  vw[2] = w[0]*v[1] - w[1]*v[0];
+  vwsiz = sqrt(vw[0]*vw[0] + vw[1]*vw[1] + vw[2]*vw[2]);
+  for (j = 0; j < 3; j++) {
+    uv[j] /= uvsiz;
+    uw[j] /= uwsiz;
+    vw[j] /= vwsiz;
+  }
+
+  if (axetyp == ZBISECT) {
+    ur[0] = r[1]*u[2] - r[2]*u[1];
+    ur[1] = r[2]*u[0] - r[0]*u[2];
+    ur[2] = r[0]*u[1] - r[1]*u[0];
+    ursiz = sqrt(ur[0]*ur[0] + ur[1]*ur[1] + ur[2]*ur[2]);
+    us[0] = s[1]*u[2] - s[2]*u[1];
+    us[1] = s[2]*u[0] - s[0]*u[2];
+    us[2] = s[0]*u[1] - s[1]*u[0];
+    ussiz = sqrt(us[0]*us[0] + us[1]*us[1] + us[2]*us[2]);
+    vs[0] = s[1]*v[2] - s[2]*v[1];
+    vs[1] = s[2]*v[0] - s[0]*v[2];
+    vs[2] = s[0]*v[1] - s[1]*v[0];
+    vssiz = sqrt(vs[0]*vs[0] + vs[1]*vs[1] + vs[2]*vs[2]);
+    ws[0] = s[1]*w[2] - s[2]*w[1];
+    ws[1] = s[2]*w[0] - s[0]*w[2];
+    ws[2] = s[0]*w[1] - s[1]*w[0];
+    wssiz = sqrt(ws[0]*ws[0] + ws[1]*ws[1] + ws[2]*ws[2]);
+    for (j = 0; j < 3; j++) {
+      ur[j] /= ursiz;
+      us[j] /= ussiz;
+      vs[j] /= vssiz;
+      ws[j] /= wssiz;
+    }
+  }
+
+  // get sine and cosine of angles between the rotation axes
+
+  uvcos = u[0]*v[0] + u[1]*v[1] + u[2]*v[2];
+  uvsin = sqrt(1.0 - uvcos*uvcos);
+  if (axetyp == ZBISECT) {
+    urcos = u[0]*r[0] + u[1]*r[1] + u[2]*r[2];
+    ursin = sqrt(1.0 - urcos*urcos);
+    vscos = v[0]*s[0] + v[1]*s[1] + v[2]*s[2];
+    vssin = sqrt(1.0 - vscos*vscos);
+    wscos = w[0]*s[0] + w[1]*s[1] + w[2]*s[2];
+    wssin = sqrt(1.0 - wscos*wscos);
+  }
+
+  // compute the projection of v and w onto the ru-plane
+
+  if (axetyp == ZBISECT) {
+    for (j = 0; j < 3; j++) {
+      t1[j] = v[j] - s[j]*vscos;
+      t2[j] = w[j] - s[j]*wscos;
+    }
+    t1siz = sqrt(t1[0]*t1[0] + t1[1]*t1[1] + t1[2]*t1[2]);
+    t2siz = sqrt(t2[0]*t2[0] + t2[1]*t2[1] + t2[2]*t2[2]);
+    for (j = 0; j < 3; j++) {
+      t1[j] /= t1siz;
+      t2[j] /= t2siz;
+    }
+    ut1cos = u[0]*t1[0] + u[1]*t1[1] + u[2]*t1[2];
+    ut1sin = sqrt(1.0 - ut1cos*ut1cos);
+    ut2cos = u[0]*t2[0] + u[1]*t2[1] + u[2]*t2[2];
+    ut2sin = sqrt(1.0 - ut2cos*ut2cos);
+  }
+
+  // negative of dot product of torque with unit vectors gives
+  // result of infinitesimal rotation along these vectors
+
+  dphidu = -trq[0]*u[0] - trq[1]*u[1] - trq[2]*u[2];
+  dphidv = -trq[0]*v[0] - trq[1]*v[1] - trq[2]*v[2];
+  dphidw = -trq[0]*w[0] - trq[1]*w[1] - trq[2]*w[2];
+  if (axetyp == ZBISECT) {
+    dphidr = -trq[0]*r[0] - trq[1]*r[1] - trq[2]*r[2];
+    dphids = -trq[0]*s[0] - trq[1]*s[1] - trq[2]*s[2];
+  }
+
+  // force distribution for the Z-Only local coordinate method
+
+  if (axetyp == ZONLY) {
+    for (j = 0; j < 3; j++) {
+      du = uv[j]*dphidv/(usiz*uvsin) + uw[j]*dphidw/usiz;
+      f[ia][j] -= du;
+      f[ib][j] += du;
+      frcz[j] += du;
+    }
+
+  // force distribution for the Z-then-X local coordinate method
+
+  } else if (axetyp == ZTHENX) {
+    for (j = 0; j < 3; j++) {
+      du = uv[j]*dphidv/(usiz*uvsin) + uw[j]*dphidw/usiz;
+      dv = -uv[j]*dphidu/(vsiz*uvsin);
+      f[ia][j] -= du;
+      f[ic][j] -= dv;
+      f[ib][j] += du + dv;
+      frcz[j] += du;
+      frcx[j] += dv;
+    }
+
+  // force distribution for the Bisector local coordinate method
+
+  } else if (axetyp == BISECTOR) {
+    for (j = 0; j < 3; j++) {
+      du = uv[j]*dphidv/(usiz*uvsin) + 0.5*uw[j]*dphidw/usiz;
+      dv = -uv[j]*dphidu/(vsiz*uvsin) + 0.5*vw[j]*dphidw/vsiz;
+      f[ia][j] -= du;
+      f[ic][j] -= dv;
+      f[ib][j] += du + dv;
+      frcz[j] += du;
+      frcx[j] += dv;
+    }
+
+  // force distribution for the Z-Bisect local coordinate method
+
+  } else if (axetyp == ZBISECT) {
+    for (j = 0; j < 3; j++) {
+      du = ur[j]*dphidr/(usiz*ursin) + us[j]*dphids/usiz;
+      dv = (vssin*s[j]-vscos*t1[j])*dphidu / (vsiz*(ut1sin+ut2sin));
+      dw = (wssin*s[j]-wscos*t2[j])*dphidu / (wsiz*(ut1sin+ut2sin));
+      f[ia][j] -= du;
+      f[ic][j] -= dv;
+      f[id][j] -= dw;
+      f[ib][j] += du + dv + dw;
+      frcz[j] += du;
+      frcx[j] += dv;
+      frcy[j] += dw;
+    }
+
+  // force distribution for the 3-Fold local coordinate method
+
+  } else if (axetyp == THREEFOLD) {
+    p[0] = u[0] + v[0] + w[0];
+    p[1] = u[1] + v[1] + w[1];
+    p[2] = u[2] + v[2] + w[2];
+    psiz = sqrt(p[0]*p[0] + p[1]*p[1] + p[2]*p[2]) ;
+    for (j = 0; j < 3; j++) p[j] /= psiz;
+
+    wpcos = w[0]*p[0] + w[1]*p[1] + w[2]*p[2];
+    upcos = u[0]*p[0] + u[1]*p[1] + u[2]*p[2];
+    vpcos = v[0]*p[0] + v[1]*p[1] + v[2]*p[2];
+    r[0] = u[0] + v[0];
+    r[1] = u[1] + v[1];
+    r[2] = u[2] + v[2];
+    rsiz = sqrt(r[0]*r[0] + r[1]*r[1] + r[2]*r[2]);
+    for (j = 0; j < 3; j++) r[j] /= rsiz;
+
+    rwcos = r[0]*w[0] + r[1]*w[1] + r[2]*w[2];
+    rwsin = sqrt(1.0 - rwcos*rwcos);
+    dphidr = -trq[0]*r[0] - trq[1]*r[1] - trq[2]*r[2];
+    del[0] = r[1]*w[2] - r[2]*w[1];
+    del[1] = r[2]*w[0] - r[0]*w[2] ;
+    del[2] = r[0]*w[1] - r[1]*w[0];
+    delsiz = sqrt(del[0]*del[0] + del[1]*del[1] + del[2]*del[2]);
+    for (j = 0; j < 3; j++) del[j] /= delsiz;
+
+    dphiddel = -trq[0]*del[0] - trq[1]*del[1] - trq[2]*del[2];
+    eps[0] = del[1]*w[2] - del[2]*w[1];
+    eps[1] = del[2]*w[0] - del[0]*w[2];
+    eps[2] = del[0]*w[1] - del[1]*w[0];
+    for (j = 0; j < 3; j++) {
+      dw = del[j]*dphidr/(wsiz*rwsin) + eps[j]*dphiddel*wpcos/(wsiz*psiz);
+      f[id][j] -= dw;
+      f[ib][j] += dw;
+      frcy[j] += dw;
+    }
+    r[0] = v[0] + w[0];
+    r[1] = v[1] + w[1];
+    r[2] = v[2] + w[2];
+    rsiz = sqrt(r[0]*r[0] + r[1]*r[1] + r[2]*r[2]);
+    for (j = 0; j < 3; j++) r[j] /= rsiz;
+
+    rucos = r[0]*u[0] + r[1]*u[1] + r[2]*u[2];
+    rusin = sqrt(1.0 - rucos*rucos) ;
+    dphidr = -trq[0]*r[0] - trq[1]*r[1] - trq[2]*r[2];
+    del[0] = r[1]*u[2] - r[2]*u[1];
+    del[1] = r[2]*u[0] - r[0]*u[2];
+    del[2] = r[0]*u[1] - r[1]*u[0];
+    delsiz = sqrt(del[0]*del[0] + del[1]*del[1] + del[2]*del[2]);
+    for (j = 0; j < 3; j++) del[j] /= delsiz;
+
+    dphiddel = -trq[0]*del[0] - trq[1]*del[1] - trq[2]*del[2];
+    eps[0] = del[1]*u[2] - del[2]*u[1];
+    eps[1] = del[2]*u[0] - del[0]*u[2];
+    eps[2] = del[0]*u[1] - del[1]*u[0];
+    for (j = 0; j < 3; j++) {
+      du = del[j]*dphidr/(usiz*rusin) + eps[j]*dphiddel*upcos/(usiz*psiz);
+      f[ia][j] -= du;
+      f[ib][j] += du;
+      frcz[j] += du;
+    }
+    r[0] = u[0] + w[0];
+    r[1] = u[1] + w[1];
+    r[2] = u[2] + w[2];
+    rsiz = sqrt(r[0]*r[0] + r[1]*r[1] + r[2]*r[2]);
+    for (j = 0; j < 3; j++) r[j] /= rsiz;
+
+    rvcos = r[0]*v[0] + r[1]*v[1] + r[2]*v[2] ;
+    rvsin = sqrt(1.0 - rvcos*rvcos);
+    dphidr = -trq[0]*r[0] - trq[1]*r[1] - trq[2]*r[2];
+    del[0] = r[1]*v[2] - r[2]*v[1];
+    del[1] = r[2]*v[0] - r[0]*v[2];
+    del[2] = r[0]*v[1] - r[1]*v[0];
+    delsiz = sqrt(del[0]*del[0] + del[1]*del[1] + del[2]*del[2]);
+    for (j = 0; j < 3; j++) del[j] /= delsiz;
+
+    dphiddel = -trq[0]*del[0] - trq[1]*del[1] - trq[2]*del[2];
+    eps[0] = del[1]*v[2] - del[2]*v[1];
+    eps[1] = del[2]*v[0] - del[0]*v[2];
+    eps[2] = del[0]*v[1] - del[1]*v[0];
+    for (j = 0; j < 3; j++) {
+      dv = del[j]*dphidr/(vsiz*rvsin) + eps[j]*dphiddel*vpcos/(vsiz*psiz);
+      f[ic][j] -= dv;
+      f[ib][j] += dv;
+      frcx[j] += dv;
+    }
+  }
+}
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
new file mode 100644
index 0000000000..c77cf99518
--- /dev/null
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -0,0 +1,870 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "angle_amoeba.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "pair.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define SMALL 0.001
+
+/* ---------------------------------------------------------------------- */
+
+AngleAmoeba::AngleAmoeba(LAMMPS *lmp) : Angle(lmp)
+{
+  pflag = nullptr;
+  ubflag = nullptr;
+
+  theta0 = nullptr;
+  k2 = nullptr;
+  k3 = nullptr;
+  k4 = nullptr;
+  k5 = nullptr;
+  k6 = nullptr;
+
+  ba_k1 = nullptr;
+  ba_k2 = nullptr;
+  ba_r1 = nullptr;
+  ba_r2 = nullptr;
+
+  ub_k = nullptr;
+  ub_r0 = nullptr;
+
+  setflag_a = setflag_ba = setflag_ub = nullptr;
+  enable_angle = enable_urey = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+AngleAmoeba::~AngleAmoeba()
+{
+  if (copymode) return;
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(setflag_a);
+    memory->destroy(setflag_ba);
+    memory->destroy(setflag_ub);
+
+    memory->destroy(pflag);
+    memory->destroy(ubflag);
+
+    memory->destroy(theta0);
+    memory->destroy(k2);
+    memory->destroy(k3);
+    memory->destroy(k4);
+    memory->destroy(k5);
+    memory->destroy(k6);
+
+    memory->destroy(ba_k1);
+    memory->destroy(ba_k2);
+    memory->destroy(ba_r1);
+    memory->destroy(ba_r2);
+
+    memory->destroy(ub_k);
+    memory->destroy(ub_r0);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleAmoeba::compute(int eflag, int vflag)
+{
+  int i1,i2,i3,n,type,tflag,uflag;
+
+  int **anglelist = neighbor->anglelist;
+  int **nspecial = atom->nspecial;
+  int nanglelist = neighbor->nanglelist;
+
+  ev_init(eflag,vflag);
+
+  for (n = 0; n < nanglelist; n++) {
+    i1 = anglelist[n][0];
+    i2 = anglelist[n][1];
+    i3 = anglelist[n][2];
+    type = anglelist[n][3];
+
+    // tflag = 0 for "angle", 1 for "anglep" in Tinker PRM file
+    // atom 2 must have exactly 3 bond partners to invoke anglep() variant
+
+    if (enable_angle) {
+      tflag = pflag[type];
+
+      if (tflag && nspecial[i2][0] == 3)
+        tinker_anglep(i1,i2,i3,type,eflag);
+      else
+        tinker_angle(i1,i2,i3,type,eflag);
+
+      // bondangle = bond-stretch cross term in Tinker
+
+      if (ba_k1[type] != 0.0)
+        tinker_bondangle(i1,i2,i3,type,eflag);
+    }
+
+    // Urey-Bradley H-H bond term within water molecules
+
+    if (enable_urey) {
+      uflag = ubflag[type];
+      if (uflag) tinker_urey_bradley(i1,i3,type,eflag);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleAmoeba::tinker_angle(int i1, int i2, int i3, int type, int eflag)
+{
+  double delx1,dely1,delz1,delx2,dely2,delz2;
+  double eangle,f1[3],f3[3];
+  double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6,de_angle;
+  double rsq1,rsq2,r1,r2,c,s,a;
+  double a11,a12,a22;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  // 1st bond
+
+  delx1 = x[i1][0] - x[i2][0];
+  dely1 = x[i1][1] - x[i2][1];
+  delz1 = x[i1][2] - x[i2][2];
+
+  rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+  r1 = sqrt(rsq1);
+
+  // 2nd bond
+
+  delx2 = x[i3][0] - x[i2][0];
+  dely2 = x[i3][1] - x[i2][1];
+  delz2 = x[i3][2] - x[i2][2];
+
+  rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+  r2 = sqrt(rsq2);
+
+  // angle (cos and sin)
+
+  c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  s = sqrt(1.0 - c*c);
+  if (s < SMALL) s = SMALL;
+  s = 1.0/s;
+
+  // force & energy for angle term
+
+  dtheta = acos(c) - theta0[type];
+  dtheta2 = dtheta*dtheta;
+  dtheta3 = dtheta2*dtheta;
+  dtheta4 = dtheta3*dtheta;
+  dtheta5 = dtheta4*dtheta;
+  dtheta6 = dtheta5*dtheta;
+
+  de_angle = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 +
+    4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 + 6.0*k6[type]*dtheta5;
+
+  a = -de_angle*s;
+  a11 = a*c / rsq1;
+  a12 = -a / (r1*r2);
+  a22 = a*c / rsq2;
+
+  f1[0] = a11*delx1 + a12*delx2;
+  f1[1] = a11*dely1 + a12*dely2;
+  f1[2] = a11*delz1 + a12*delz2;
+
+  f3[0] = a22*delx2 + a12*delx1;
+  f3[1] = a22*dely2 + a12*dely1;
+  f3[2] = a22*delz2 + a12*delz1;
+
+  eangle = 0.0;
+  if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 +
+               k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
+
+  // apply force to each of 3 atoms
+
+  if (newton_bond || i1 < nlocal) {
+    f[i1][0] += f1[0];
+    f[i1][1] += f1[1];
+    f[i1][2] += f1[2];
+  }
+
+  if (newton_bond || i2 < nlocal) {
+    f[i2][0] -= f1[0] + f3[0];
+    f[i2][1] -= f1[1] + f3[1];
+    f[i2][2] -= f1[2] + f3[2];
+  }
+
+  if (newton_bond || i3 < nlocal) {
+    f[i3][0] += f3[0];
+    f[i3][1] += f3[1];
+    f[i3][2] += f3[2];
+  }
+
+  if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3,
+                       delx1,dely1,delz1,delx2,dely2,delz2);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleAmoeba::tinker_anglep(int i1, int i2, int i3, int type, int eflag)
+{
+  int i4;
+  tagint i1tag,i3tag,i4tag;
+  double xia,yia,zia,xib,yib,zib,xic,yic,zic,xid,yid,zid;
+  double xad,yad,zad,xbd,ybd,zbd,xcd,ycd,zcd;
+  double xt,yt,zt,rt2;
+  double xip,yip,zip,xap,yap,zap,xcp,ycp,zcp;
+  double rap2,rcp2;
+  double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6;
+  double xm,ym,zm,rm,dot;
+  double cosine,eangle,deddt;
+  double dedxip,dedyip,dedzip,dpdxia,dpdyia,dpdzia,dpdxic,dpdyic,dpdzic;
+  double delta,delta2,ptrt2,term,terma,termc;
+  double f1[3],f2[3],f3[3],f4[3];
+
+  double **x = atom->x;
+  double **f = atom->f;
+  tagint **special = atom->special;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  // i4 = index of third atom that i2 is bonded to
+
+  i1tag = atom->tag[i1];
+  i3tag = atom->tag[i3];
+
+  for (int ibond = 0; ibond < 3; ibond++) {
+    i4tag = special[i2][ibond];
+    if (i4tag != i1tag && i4tag != i3tag) break;
+  }
+
+  i4 = atom->map(i4tag);
+  if (i4 < 0) error->one(FLERR,"Amoeba angle 4th atom {} out of range", i4tag);
+  i4 = domain->closest_image(i2,i4);
+
+  // anglep out-of-plane calculation from Tinker
+
+  xia = x[i1][0];
+  yia = x[i1][1];
+  zia = x[i1][2];
+  xib = x[i2][0];
+  yib = x[i2][1];
+  zib = x[i2][2];
+  xic = x[i3][0];
+  yic = x[i3][1];
+  zic = x[i3][2];
+  xid = x[i4][0];
+  yid = x[i4][1];
+  zid = x[i4][2];
+
+  xad = xia - xid;
+  yad = yia - yid;
+  zad = zia - zid;
+  xbd = xib - xid;
+  ybd = yib - yid;
+  zbd = zib - zid;
+  xcd = xic - xid;
+  ycd = yic - yid;
+  zcd = zic - zid;
+
+  xt = yad*zcd - zad*ycd;
+  yt = zad*xcd - xad*zcd;
+  zt = xad*ycd - yad*xcd;
+  rt2 = xt*xt + yt*yt + zt*zt;
+  delta = -(xt*xbd + yt*ybd + zt*zbd) / rt2;
+  xip = xib + xt*delta;
+  yip = yib + yt*delta;
+  zip = zib + zt*delta;
+  xap = xia - xip;
+  yap = yia - yip;
+  zap = zia - zip;
+  xcp = xic - xip;
+  ycp = yic - yip;
+  zcp = zic - zip;
+  rap2 = xap*xap + yap*yap + zap*zap;
+  rcp2 = xcp*xcp + ycp*ycp + zcp*zcp;
+
+  // Tinker just skips the computation in either is zero
+
+  if (rap2 == 0.0 || rcp2 == 0.0) return;
+
+  xm = ycp*zap - zcp*yap;
+  ym = zcp*xap - xcp*zap;
+  zm = xcp*yap - ycp*xap;
+  rm = sqrt(xm*xm + ym*ym + zm*zm);
+  rm = MAX(rm,0.0001);
+  dot = xap*xcp + yap*ycp + zap*zcp;
+  cosine = dot / sqrt(rap2*rcp2);
+  cosine = MIN(1.0,MAX(-1.0,cosine));
+
+  // force & energy for angle term
+
+  dtheta = acos(cosine) - theta0[type];
+  dtheta2 = dtheta*dtheta;
+  dtheta3 = dtheta2*dtheta;
+  dtheta4 = dtheta3*dtheta;
+  dtheta5 = dtheta4*dtheta;
+  dtheta6 = dtheta5*dtheta;
+
+  deddt = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 +
+    4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 + 6.0*k6[type]*dtheta5;
+
+  eangle = 0.0;
+  if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 +
+               k4[type]*dtheta4 + k5[type]*dtheta5 + k6[type]*dtheta6;
+
+  // chain rule terms for first derivative components
+
+  terma = -deddt / (rap2*rm);
+  termc = deddt / (rcp2*rm);
+  f1[0] = terma * (yap*zm-zap*ym);
+  f1[1] = terma * (zap*xm-xap*zm);
+  f1[2] = terma * (xap*ym-yap*xm);
+  f3[0] = termc * (ycp*zm-zcp*ym);
+  f3[1] = termc * (zcp*xm-xcp*zm);
+  f3[2] = termc * (xcp*ym-ycp*xm);
+  dedxip = -f1[0] - f3[0];
+  dedyip = -f1[1] - f3[1];
+  dedzip = -f1[2] - f3[2];
+
+  // chain rule components for the projection of the central atom
+
+  delta2 = 2.0 * delta;
+  ptrt2 = (dedxip*xt + dedyip*yt + dedzip*zt) / rt2;
+  term = (zcd*ybd-ycd*zbd) + delta2*(yt*zcd-zt*ycd);
+  dpdxia = delta*(ycd*dedzip-zcd*dedyip) + term*ptrt2;
+  term = (xcd*zbd-zcd*xbd) + delta2*(zt*xcd-xt*zcd);
+  dpdyia = delta*(zcd*dedxip-xcd*dedzip) + term*ptrt2;
+  term = (ycd*xbd-xcd*ybd) + delta2*(xt*ycd-yt*xcd);
+  dpdzia = delta*(xcd*dedyip-ycd*dedxip) + term*ptrt2;
+  term = (yad*zbd-zad*ybd) + delta2*(zt*yad-yt*zad);
+  dpdxic = delta*(zad*dedyip-yad*dedzip) + term*ptrt2;
+  term = (zad*xbd-xad*zbd) + delta2*(xt*zad-zt*xad);
+  dpdyic = delta*(xad*dedzip-zad*dedxip) + term*ptrt2;
+  term = (xad*ybd-yad*xbd) + delta2*(yt*xad-xt*yad);
+  dpdzic = delta*(yad*dedxip-xad*dedyip) + term*ptrt2;
+
+  // compute derivative components for this interaction
+
+  f1[0] += dpdxia;
+  f1[1] += dpdyia;
+  f1[2] += dpdzia;
+  f2[0] = dedxip;
+  f2[1] = dedyip;
+  f2[2] = dedzip;
+  f3[0] += dpdxic;
+  f3[1] += dpdyic;
+  f3[2] += dpdzic;
+  f4[0] = -f1[0] - f2[0] - f3[0];
+  f4[1] = -f1[1] - f2[1] - f3[1];
+  f4[2] = -f1[2] - f2[2] - f3[2];
+
+  // apply force to each of 4 atoms
+
+  if (newton_bond || i1 < nlocal) {
+    f[i1][0] -= f1[0];
+    f[i1][1] -= f1[1];
+    f[i1][2] -= f1[2];
+  }
+
+  if (newton_bond || i2 < nlocal) {
+    f[i2][0] -= f2[0];
+    f[i2][1] -= f2[1];
+    f[i2][2] -= f2[2];
+  }
+
+  if (newton_bond || i3 < nlocal) {
+    f[i3][0] -= f3[0];
+    f[i3][1] -= f3[1];
+    f[i3][2] -= f3[2];
+  }
+
+  if (newton_bond || i4 < nlocal) {
+    f[i4][0] -= f4[0];
+    f[i4][1] -= f4[1];
+    f[i4][2] -= f4[2];
+  }
+
+  if (evflag) {
+    f1[0] = -f1[0]; f1[1] = -f1[1]; f1[2] = -f1[2];
+    f2[0] = -f2[0]; f2[1] = -f2[1]; f2[2] = -f2[2];
+    f3[0] = -f3[0]; f3[1] = -f3[1]; f3[2] = -f3[2];
+    f4[0] = -f4[0]; f4[1] = -f4[1]; f4[2] = -f4[2];
+    ev_tally4(i1,i2,i3,i4,nlocal,newton_bond,eangle,f1,f2,f3,f4);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleAmoeba::tinker_bondangle(int i1, int i2, int i3, int type, int eflag)
+{
+  double delx1,dely1,delz1,delx2,dely2,delz2;
+  double rsq1,r1,rsq2,r2,c,s,dtheta;
+  double dr1,dr2,aa1,aa2,b1,b2;
+  double aa11,aa12,aa21,aa22;
+  double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;
+  double eangle,f1[3],f3[3];
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  // 1st bond
+
+  delx1 = x[i1][0] - x[i2][0];
+  dely1 = x[i1][1] - x[i2][1];
+  delz1 = x[i1][2] - x[i2][2];
+
+  rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
+  r1 = sqrt(rsq1);
+
+  // 2nd bond
+
+  delx2 = x[i3][0] - x[i2][0];
+  dely2 = x[i3][1] - x[i2][1];
+  delz2 = x[i3][2] - x[i2][2];
+
+  rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
+  r2 = sqrt(rsq2);
+
+  // angle (cos and sin)
+
+  c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  s = sqrt(1.0 - c*c);
+  if (s < SMALL) s = SMALL;
+  s = 1.0/s;
+
+  dtheta = acos(c) - theta0[type];
+
+  // force & energy for bond-angle term
+
+  dr1 = r1 - ba_r1[type];
+  dr2 = r2 - ba_r2[type];
+
+  aa1 = s * dr1 * ba_k1[type];
+  aa2 = s * dr2 * ba_k2[type];
+
+  aa11 = aa1 * c / rsq1;
+  aa12 = -aa1 / (r1 * r2);
+  aa21 = aa2 * c / rsq1;
+  aa22 = -aa2 / (r1 * r2);
+
+  vx11 = (aa11 * delx1) + (aa12 * delx2);
+  vx12 = (aa21 * delx1) + (aa22 * delx2);
+  vy11 = (aa11 * dely1) + (aa12 * dely2);
+  vy12 = (aa21 * dely1) + (aa22 * dely2);
+  vz11 = (aa11 * delz1) + (aa12 * delz2);
+  vz12 = (aa21 * delz1) + (aa22 * delz2);
+
+  aa11 = aa1 * c / rsq2;
+  aa21 = aa2 * c / rsq2;
+
+  vx21 = (aa11 * delx2) + (aa12 * delx1);
+  vx22 = (aa21 * delx2) + (aa22 * delx1);
+  vy21 = (aa11 * dely2) + (aa12 * dely1);
+  vy22 = (aa21 * dely2) + (aa22 * dely1);
+  vz21 = (aa11 * delz2) + (aa12 * delz1);
+  vz22 = (aa21 * delz2) + (aa22 * delz1);
+
+  b1 = ba_k1[type] * dtheta / r1;
+  b2 = ba_k2[type] * dtheta / r2;
+
+  f1[0] = -(vx11 + b1*delx1 + vx12);
+  f1[1] = -(vy11 + b1*dely1 + vy12);
+  f1[2] = -(vz11 + b1*delz1 + vz12);
+
+  f3[0] = -(vx21 + b2*delx2 + vx22);
+  f3[1] = -(vy21 + b2*dely2 + vy22);
+  f3[2] = -(vz21 + b2*delz2 + vz22);
+
+  eangle = 0.0;
+  if (eflag) eangle = ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
+
+  // apply force to each of 3 atoms
+
+  if (newton_bond || i1 < nlocal) {
+    f[i1][0] += f1[0];
+    f[i1][1] += f1[1];
+    f[i1][2] += f1[2];
+  }
+
+  if (newton_bond || i2 < nlocal) {
+    f[i2][0] -= f1[0] + f3[0];
+    f[i2][1] -= f1[1] + f3[1];
+    f[i2][2] -= f1[2] + f3[2];
+  }
+
+  if (newton_bond || i3 < nlocal) {
+    f[i3][0] += f3[0];
+    f[i3][1] += f3[1];
+    f[i3][2] += f3[2];
+  }
+
+  if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3,
+                       delx1,dely1,delz1,delx2,dely2,delz2);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleAmoeba::tinker_urey_bradley(int i1, int i2, int type, int eflag)
+{
+  double delx,dely,delz;
+  double rsq,r,dr,rk;
+  double fbond,ebond;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  delx = x[i1][0] - x[i2][0];
+  dely = x[i1][1] - x[i2][1];
+  delz = x[i1][2] - x[i2][2];
+
+  rsq = delx*delx + dely*dely + delz*delz;
+  r = sqrt(rsq);
+  dr = r - ub_r0[type];
+  rk = ub_k[type] * dr;
+
+  // force & energy
+
+  if (r > 0.0) fbond = -2.0*rk/r;
+  else fbond = 0.0;
+
+  if (eflag) ebond = rk*dr;
+
+  // apply force to each of 2 atoms
+
+  if (newton_bond || i1 < nlocal) {
+    f[i1][0] += delx*fbond;
+    f[i1][1] += dely*fbond;
+    f[i1][2] += delz*fbond;
+  }
+
+  if (newton_bond || i2 < nlocal) {
+    f[i2][0] -= delx*fbond;
+    f[i2][1] -= dely*fbond;
+    f[i2][2] -= delz*fbond;
+  }
+
+  if (evflag) ev_tally2(i1,i2,nlocal,newton_bond,ebond,fbond,delx,dely,delz);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleAmoeba::allocate()
+{
+  allocated = 1;
+  int n = atom->nangletypes;
+
+  memory->create(pflag,n+1,"angle:pflag");
+  memory->create(ubflag,n+1,"angle:ubflag");
+  memory->create(theta0,n+1,"angle:theta0");
+  memory->create(k2,n+1,"angle:k2");
+  memory->create(k3,n+1,"angle:k3");
+  memory->create(k4,n+1,"angle:k4");
+  memory->create(k5,n+1,"angle:k5");
+  memory->create(k6,n+1,"angle:k6");
+
+  memory->create(ba_k1,n+1,"angle:ba_k1");
+  memory->create(ba_k2,n+1,"angle:ba_k2");
+  memory->create(ba_r1,n+1,"angle:ba_r1");
+  memory->create(ba_r2,n+1,"angle:ba_r2");
+
+  memory->create(ub_k,n+1,"angle:ub_k");
+  memory->create(ub_r0,n+1,"angle:ub_r0");
+
+  memory->create(setflag,n+1,"angle:setflag");
+  memory->create(setflag_a,n+1,"angle:setflag_a");
+  memory->create(setflag_ba,n+1,"angle:setflag_ba");
+  memory->create(setflag_ub,n+1,"angle:setflag_ub");
+
+  for (int i = 1; i <= n; i++)
+    setflag[i] = setflag_a[i] = setflag_ba[i] = setflag_ub[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void AngleAmoeba::coeff(int narg, char **arg)
+{
+  if (narg < 2) error->all(FLERR,"Incorrect args for angle coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  utils::bounds(FLERR,arg[0],1,atom->nangletypes,ilo,ihi,error);
+
+  int count = 0;
+
+  if (strcmp(arg[1],"ba") == 0) {
+    if (narg != 6) error->all(FLERR,"Incorrect args for angle coefficients");
+
+    double ba_k1_one = utils::numeric(FLERR,arg[2],false,lmp);
+    double ba_k2_one = utils::numeric(FLERR,arg[3],false,lmp);
+    double ba_r1_one = utils::numeric(FLERR,arg[4],false,lmp);
+    double ba_r2_one = utils::numeric(FLERR,arg[5],false,lmp);
+
+    for (int i = ilo; i <= ihi; i++) {
+      ba_k1[i] = ba_k1_one;
+      ba_k2[i] = ba_k2_one;
+      ba_r1[i] = ba_r1_one;
+      ba_r2[i] = ba_r2_one;
+      setflag_ba[i] = 1;
+      count++;
+    }
+
+  } else if (strcmp(arg[1],"ub") == 0) {
+    if (narg != 4) error->all(FLERR,"Incorrect args for angle coefficients");
+
+    double ub_k_one = utils::numeric(FLERR,arg[2],false,lmp);
+    double ub_r0_one = utils::numeric(FLERR,arg[3],false,lmp);
+
+    for (int i = ilo; i <= ihi; i++) {
+      ub_k[i] = ub_k_one;
+      ub_r0[i] = ub_r0_one;
+      setflag_ub[i] = 1;
+      count++;
+    }
+
+  } else {
+    if (narg != 9) error->all(FLERR,"Incorrect args for angle coefficients");
+
+    int pflag_one = utils::inumeric(FLERR,arg[1],false,lmp);
+    int ubflag_one = utils::inumeric(FLERR,arg[2],false,lmp);
+    double theta0_one = utils::numeric(FLERR,arg[3],false,lmp);
+    double k2_one = utils::numeric(FLERR,arg[4],false,lmp);
+    double k3_one = utils::numeric(FLERR,arg[5],false,lmp);
+    double k4_one = utils::numeric(FLERR,arg[6],false,lmp);
+    double k5_one = utils::numeric(FLERR,arg[7],false,lmp);
+    double k6_one = utils::numeric(FLERR,arg[8],false,lmp);
+
+    // convert theta0 from degrees to radians
+
+    for (int i = ilo; i <= ihi; i++) {
+      pflag[i] = pflag_one;
+      ubflag[i] = ubflag_one;
+      theta0[i] = theta0_one/180.0 * MY_PI;
+      k2[i] = k2_one;
+      k3[i] = k3_one;
+      k4[i] = k4_one;
+      k5[i] = k5_one;
+      k6[i] = k6_one;
+      setflag_a[i] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients");
+
+  for (int i = ilo; i <= ihi; i++)
+    if (setflag_a[i] == 1 && setflag_ba[i] == 1 && setflag_ub[i])
+      setflag[i] = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleAmoeba::init_style()
+{
+  // check if PairAmoeba or PairHippo disabled angle or Urey-Bradley terms
+
+  Pair *pair = nullptr;
+  pair = force->pair_match("amoeba",1,0);
+  if (!pair) pair = force->pair_match("hippo",1,0);
+
+  if (!pair) enable_angle = enable_urey = 1;
+  else {
+    int tmp;
+    enable_angle = *((int *) pair->extract("angle_flag",tmp));
+    enable_urey = *((int *) pair->extract("urey_flag",tmp));
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleAmoeba::equilibrium_angle(int i)
+{
+  return theta0[i];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void AngleAmoeba::write_restart(FILE *fp)
+{
+  fwrite(&pflag[1],sizeof(int),atom->nangletypes,fp);
+  fwrite(&ubflag[1],sizeof(int),atom->nangletypes,fp);
+
+  fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&k2[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&k3[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&k4[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&k5[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&k6[1],sizeof(double),atom->nangletypes,fp);
+
+  fwrite(&ba_k1[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&ba_k2[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&ba_r1[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&ba_r2[1],sizeof(double),atom->nangletypes,fp);
+
+  fwrite(&ub_k[1],sizeof(double),atom->nangletypes,fp);
+  fwrite(&ub_r0[1],sizeof(double),atom->nangletypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void AngleAmoeba::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    utils::sfread(FLERR,&pflag[1],sizeof(int),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&ubflag[1],sizeof(int),atom->nangletypes,
+                  fp,nullptr,error);
+
+    utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,
+                  fp,nullptr,error);
+    utils::sfread(FLERR,&k2[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&k3[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&k4[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&k5[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+    utils::sfread(FLERR,&k6[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+
+    utils::sfread(FLERR,&ba_k1[1],sizeof(double),atom->nangletypes,
+                  fp,nullptr,error);
+    utils::sfread(FLERR,&ba_k2[1],sizeof(double),atom->nangletypes,
+                  fp,nullptr,error);
+    utils::sfread(FLERR,&ba_r1[1],sizeof(double),atom->nangletypes,
+                  fp,nullptr,error);
+    utils::sfread(FLERR,&ba_r2[1],sizeof(double),atom->nangletypes,
+                  fp,nullptr,error);
+
+    utils::sfread(FLERR,&ub_k[1],sizeof(double),atom->nangletypes,
+                  fp,nullptr,error);
+    utils::sfread(FLERR,&ub_r0[1],sizeof(double),atom->nangletypes,
+                  fp,nullptr,error);
+  }
+
+  MPI_Bcast(&pflag[1],atom->nangletypes,MPI_INT,0,world);
+  MPI_Bcast(&ubflag[1],atom->nangletypes,MPI_INT,0,world);
+  MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&k2[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&k3[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&k4[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&k5[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&k6[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
+  MPI_Bcast(&ba_k1[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&ba_k2[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&ba_r1[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&ba_r2[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
+  MPI_Bcast(&ub_k[1],atom->nangletypes,MPI_DOUBLE,0,world);
+  MPI_Bcast(&ub_r0[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
+  for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleAmoeba::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %d %d %g %g %g %g %g %g\n",
+            i,pflag[i],ubflag[i],theta0[i]/MY_PI*180.0,
+            k2[i],k3[i],k4[i],k5[i],k6[i]);
+
+  fprintf(fp,"\nBondAngle Coeffs\n\n");
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g %g %g\n",i,ba_k1[i],ba_k2[i],ba_r1[i],ba_r2[i]);
+
+  fprintf(fp,"\nUreyBradley Coeffs\n\n");
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g %g\n",i,ub_k[i],ub_r0[i]);
+}
+
+/* ----------------------------------------------------------------------
+   only computes tinker_angle() and tinker_bondangle()
+   does not compute tinker_anglep() and tinker_urey_bradley()
+---------------------------------------------------------------------- */
+
+double AngleAmoeba::single(int type, int i1, int i2, int i3)
+{
+  double **x = atom->x;
+
+  double delx1 = x[i1][0] - x[i2][0];
+  double dely1 = x[i1][1] - x[i2][1];
+  double delz1 = x[i1][2] - x[i2][2];
+  domain->minimum_image(delx1,dely1,delz1);
+  double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1);
+
+  double delx2 = x[i3][0] - x[i2][0];
+  double dely2 = x[i3][1] - x[i2][1];
+  double delz2 = x[i3][2] - x[i2][2];
+  domain->minimum_image(delx2,dely2,delz2);
+  double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2);
+
+  double c = delx1*delx2 + dely1*dely2 + delz1*delz2;
+  c /= r1*r2;
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  double s = sqrt(1.0 - c*c);
+  if (s < SMALL) s = SMALL;
+  s = 1.0/s;
+
+  double dtheta = acos(c) - theta0[type];
+  double dtheta2 = dtheta*dtheta;
+  double dtheta3 = dtheta2*dtheta;
+  double dtheta4 = dtheta3*dtheta;
+  double dtheta5 = dtheta4*dtheta;
+  double dtheta6 = dtheta5*dtheta;
+
+  double energy = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4
+           + k5[type]*dtheta5 + k6[type]*dtheta6;
+
+  double dr1 = r1 - ba_r1[type];
+  double dr2 = r2 - ba_r2[type];
+  energy += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
+
+  return energy;
+}
diff --git a/src/AMOEBA/angle_amoeba.h b/src/AMOEBA/angle_amoeba.h
new file mode 100644
index 0000000000..de9bd42ca5
--- /dev/null
+++ b/src/AMOEBA/angle_amoeba.h
@@ -0,0 +1,57 @@
+/* -*- 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 ANGLE_CLASS
+// clang-format off
+AngleStyle(amoeba,AngleAmoeba);
+// clang-format on
+#else
+
+#ifndef LMP_ANGLE_AMOEBA_H
+#define LMP_ANGLE_AMOEBA_H
+
+#include "angle.h"
+
+namespace LAMMPS_NS {
+
+class AngleAmoeba : public Angle {
+ public:
+  AngleAmoeba(class LAMMPS *);
+  ~AngleAmoeba() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+  double equilibrium_angle(int) override;
+  void write_restart(FILE *) override;
+  void read_restart(FILE *) override;
+  void write_data(FILE *) override;
+  double single(int, int, int, int) override;
+
+ protected:
+  int *pflag, *ubflag;
+  double *theta0, *k2, *k3, *k4, *k5, *k6;
+  double *ba_k1, *ba_k2, *ba_r1, *ba_r2;
+  double *ub_k, *ub_r0;
+  int *setflag_a, *setflag_ba, *setflag_ub;
+
+  int enable_angle, enable_urey;
+
+  void tinker_angle(int, int, int, int, int);
+  void tinker_anglep(int, int, int, int, int);
+  void tinker_bondangle(int, int, int, int, int);
+  void tinker_urey_bradley(int, int, int, int);
+  void allocate();
+};
+}    // namespace LAMMPS_NS
+#endif
+#endif
diff --git a/src/AMOEBA/atom_vec_amoeba.cpp b/src/AMOEBA/atom_vec_amoeba.cpp
new file mode 100644
index 0000000000..71f614dc40
--- /dev/null
+++ b/src/AMOEBA/atom_vec_amoeba.cpp
@@ -0,0 +1,226 @@
+/* ----------------------------------------------------------------------
+   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 "atom_vec_amoeba.h"
+
+#include "atom.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecAmoeba::AtomVecAmoeba(LAMMPS *lmp) : AtomVec(lmp)
+{
+  molecular = 1;
+  bonds_allow = angles_allow = dihedrals_allow = impropers_allow = 1;
+  mass_type = 1;
+
+  atom->molecule_flag = atom->q_flag = 1;
+  atom->nspecial15_flag = 1;
+
+  // strings with peratom variables to include in each AtomVec method
+  // strings cannot contain fields in corresponding AtomVec default strings
+  // order of fields in a string does not matter
+  // except: fields_data_atom & fields_data_vel must match data file
+
+  // clang-format off
+  fields_grow = {"q", "molecule", "num_bond", "bond_type", "bond_atom", "num_angle", "angle_type",
+    "angle_atom1", "angle_atom2", "angle_atom3", "num_dihedral", "dihedral_type", "dihedral_atom1",
+    "dihedral_atom2", "dihedral_atom3", "dihedral_atom4", "num_improper", "improper_type",
+    "improper_atom1", "improper_atom2", "improper_atom3", "improper_atom4", "nspecial", "special",
+    "nspecial15", "special15"};
+  fields_copy = {"q", "molecule", "num_bond", "bond_type", "bond_atom", "num_angle", "angle_type",
+    "angle_atom1", "angle_atom2", "angle_atom3", "num_dihedral", "dihedral_type", "dihedral_atom1",
+    "dihedral_atom2", "dihedral_atom3", "dihedral_atom4", "num_improper", "improper_type",
+    "improper_atom1", "improper_atom2", "improper_atom3", "improper_atom4", "nspecial", "special",
+    "nspecial15", "special15"};
+  fields_border = {"q", "molecule"};
+  fields_border_vel = {"q", "molecule"};
+  fields_exchange = {"q", "molecule", "num_bond", "bond_type", "bond_atom", "num_angle",
+    "angle_type", "angle_atom1", "angle_atom2", "angle_atom3", "num_dihedral", "dihedral_type",
+    "dihedral_atom1", "dihedral_atom2", "dihedral_atom3", "dihedral_atom4", "num_improper",
+    "improper_type", "improper_atom1", "improper_atom2", "improper_atom3", "improper_atom4",
+    "nspecial", "special", "nspecial15", "special15"};
+  fields_restart = {"q", "molecule", "num_bond", "bond_type", "bond_atom", "num_angle",
+    "angle_type", "angle_atom1", "angle_atom2", "angle_atom3", "num_dihedral", "dihedral_type",
+    "dihedral_atom1", "dihedral_atom2", "dihedral_atom3", "dihedral_atom4", "num_improper",
+    "improper_type", "improper_atom1", "improper_atom2", "improper_atom3", "improper_atom4"};
+  fields_create = {"q", "molecule", "num_bond", "num_angle", "num_dihedral", "num_improper",
+    "nspecial", "nspecial15"};
+  fields_data_atom = {"id", "molecule", "type", "q", "x"};
+  fields_data_vel = {"id", "v"};
+  // clang-format on
+  setup_fields();
+
+  bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0;
+  bond_negative = angle_negative = dihedral_negative = improper_negative = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecAmoeba::~AtomVecAmoeba()
+{
+  delete[] bond_negative;
+  delete[] angle_negative;
+  delete[] dihedral_negative;
+  delete[] improper_negative;
+}
+
+/* ----------------------------------------------------------------------
+   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()
+------------------------------------------------------------------------- */
+
+void AtomVecAmoeba::grow_pointers()
+{
+  num_bond = atom->num_bond;
+  bond_type = atom->bond_type;
+  num_angle = atom->num_angle;
+  angle_type = atom->angle_type;
+  num_dihedral = atom->num_dihedral;
+  dihedral_type = atom->dihedral_type;
+  num_improper = atom->num_improper;
+  improper_type = atom->improper_type;
+  nspecial = atom->nspecial;
+  nspecial15 = atom->nspecial15;
+}
+
+/* ----------------------------------------------------------------------
+   modify values for AtomVec::pack_restart() to pack
+------------------------------------------------------------------------- */
+
+void AtomVecAmoeba::pack_restart_pre(int ilocal)
+{
+  // insure negative vectors are needed length
+
+  if (bond_per_atom < atom->bond_per_atom) {
+    delete[] bond_negative;
+    bond_per_atom = atom->bond_per_atom;
+    bond_negative = new int[bond_per_atom];
+  }
+  if (angle_per_atom < atom->angle_per_atom) {
+    delete[] angle_negative;
+    angle_per_atom = atom->angle_per_atom;
+    angle_negative = new int[angle_per_atom];
+  }
+  if (dihedral_per_atom < atom->dihedral_per_atom) {
+    delete[] dihedral_negative;
+    dihedral_per_atom = atom->dihedral_per_atom;
+    dihedral_negative = new int[dihedral_per_atom];
+  }
+  if (improper_per_atom < atom->improper_per_atom) {
+    delete[] improper_negative;
+    improper_per_atom = atom->improper_per_atom;
+    improper_negative = new int[improper_per_atom];
+  }
+
+  // flip any negative types to positive and flag which ones
+
+  any_bond_negative = 0;
+  for (int m = 0; m < num_bond[ilocal]; m++) {
+    if (bond_type[ilocal][m] < 0) {
+      bond_negative[m] = 1;
+      bond_type[ilocal][m] = -bond_type[ilocal][m];
+      any_bond_negative = 1;
+    } else
+      bond_negative[m] = 0;
+  }
+
+  any_angle_negative = 0;
+  for (int m = 0; m < num_angle[ilocal]; m++) {
+    if (angle_type[ilocal][m] < 0) {
+      angle_negative[m] = 1;
+      angle_type[ilocal][m] = -angle_type[ilocal][m];
+      any_angle_negative = 1;
+    } else
+      angle_negative[m] = 0;
+  }
+
+  any_dihedral_negative = 0;
+  for (int m = 0; m < num_dihedral[ilocal]; m++) {
+    if (dihedral_type[ilocal][m] < 0) {
+      dihedral_negative[m] = 1;
+      dihedral_type[ilocal][m] = -dihedral_type[ilocal][m];
+      any_dihedral_negative = 1;
+    } else
+      dihedral_negative[m] = 0;
+  }
+
+  any_improper_negative = 0;
+  for (int m = 0; m < num_improper[ilocal]; m++) {
+    if (improper_type[ilocal][m] < 0) {
+      improper_negative[m] = 1;
+      improper_type[ilocal][m] = -improper_type[ilocal][m];
+      any_improper_negative = 1;
+    } else
+      improper_negative[m] = 0;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   unmodify values packed by AtomVec::pack_restart()
+------------------------------------------------------------------------- */
+
+void AtomVecAmoeba::pack_restart_post(int ilocal)
+{
+  // restore the flagged types to their negative values
+
+  if (any_bond_negative) {
+    for (int m = 0; m < num_bond[ilocal]; m++)
+      if (bond_negative[m]) bond_type[ilocal][m] = -bond_type[ilocal][m];
+  }
+
+  if (any_angle_negative) {
+    for (int m = 0; m < num_angle[ilocal]; m++)
+      if (angle_negative[m]) angle_type[ilocal][m] = -angle_type[ilocal][m];
+  }
+
+  if (any_dihedral_negative) {
+    for (int m = 0; m < num_dihedral[ilocal]; m++)
+      if (dihedral_negative[m]) dihedral_type[ilocal][m] = -dihedral_type[ilocal][m];
+  }
+
+  if (any_improper_negative) {
+    for (int m = 0; m < num_improper[ilocal]; m++)
+      if (improper_negative[m]) improper_type[ilocal][m] = -improper_type[ilocal][m];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   initialize other atom quantities after AtomVec::unpack_restart()
+------------------------------------------------------------------------- */
+
+void AtomVecAmoeba::unpack_restart_init(int ilocal)
+{
+  nspecial[ilocal][0] = 0;
+  nspecial[ilocal][1] = 0;
+  nspecial[ilocal][2] = 0;
+  nspecial15[ilocal] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   modify what AtomVec::data_atom() just unpacked
+   or initialize other atom quantities
+------------------------------------------------------------------------- */
+
+void AtomVecAmoeba::data_atom_post(int ilocal)
+{
+  num_bond[ilocal] = 0;
+  num_angle[ilocal] = 0;
+  num_dihedral[ilocal] = 0;
+  num_improper[ilocal] = 0;
+  nspecial[ilocal][0] = 0;
+  nspecial[ilocal][1] = 0;
+  nspecial[ilocal][2] = 0;
+  nspecial15[ilocal] = 0;
+}
diff --git a/src/AMOEBA/atom_vec_amoeba.h b/src/AMOEBA/atom_vec_amoeba.h
new file mode 100644
index 0000000000..a80d4c4b61
--- /dev/null
+++ b/src/AMOEBA/atom_vec_amoeba.h
@@ -0,0 +1,49 @@
+/* -*- 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 ATOM_CLASS
+// clang-format off
+AtomStyle(amoeba,AtomVecAmoeba);
+// clang-format on
+#else
+
+#ifndef LMP_ATOM_VEC_AMOEBA_H
+#define LMP_ATOM_VEC_AMOEBA_H
+
+#include "atom_vec.h"
+
+namespace LAMMPS_NS {
+
+class AtomVecAmoeba : public AtomVec {
+ public:
+  AtomVecAmoeba(class LAMMPS *);
+  ~AtomVecAmoeba() override;
+
+  void grow_pointers() override;
+  void pack_restart_pre(int) override;
+  void pack_restart_post(int) override;
+  void unpack_restart_init(int) override;
+  void data_atom_post(int) override;
+
+ private:
+  int *num_bond, *num_angle, *num_dihedral, *num_improper;
+  int **bond_type, **angle_type, **dihedral_type, **improper_type;
+  int **nspecial, *nspecial15;
+
+  int any_bond_negative, any_angle_negative, any_dihedral_negative, any_improper_negative;
+  int bond_per_atom, angle_per_atom, dihedral_per_atom, improper_per_atom;
+  int *bond_negative, *angle_negative, *dihedral_negative, *improper_negative;
+};
+}    // namespace LAMMPS_NS
+#endif
+#endif
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.cpp b/src/AMOEBA/fix_amoeba_bitorsion.cpp
new file mode 100644
index 0000000000..711ac7e05d
--- /dev/null
+++ b/src/AMOEBA/fix_amoeba_bitorsion.cpp
@@ -0,0 +1,1849 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_amoeba_bitorsion.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "pair.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+using namespace MathConst;
+
+#define BITORSIONMAX 6   // max # of BiTorsion terms stored by one atom
+#define LISTDELTA 10000
+#define LB_FACTOR 1.5
+#define MAXLINE 1024
+
+// spline weighting factors
+
+static constexpr double WT[16][16] = {
+  { 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
+  { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
+  {-3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0,-2.0, 0.0, 0.0,-1.0, 0.0, 0.0, 0.0, 0.0},
+  { 2.0, 0.0, 0.0,-2.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0},
+  { 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
+  { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0},
+  { 0.0, 0.0, 0.0, 0.0,-3.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0,-2.0, 0.0, 0.0,-1.0},
+  { 0.0, 0.0, 0.0, 0.0, 2.0, 0.0, 0.0,-2.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 1.0},
+  {-3.0, 3.0, 0.0, 0.0,-2.0,-1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
+  { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,-3.0, 3.0, 0.0, 0.0,-2.0,-1.0, 0.0, 0.0},
+  { 9.0,-9.0, 9.0,-9.0, 6.0, 3.0,-3.0,-6.0, 6.0,-6.0,-3.0, 3.0, 4.0, 2.0, 1.0, 2.0},
+  {-6.0, 6.0,-6.0, 6.0,-4.0,-2.0, 2.0, 4.0,-3.0, 3.0, 3.0,-3.0,-2.0,-1.0,-1.0,-2.0},
+  { 2.0,-2.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
+  { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.0,-2.0, 0.0, 0.0, 1.0, 1.0, 0.0, 0.0},
+  {-6.0, 6.0,-6.0, 6.0,-3.0,-3.0, 3.0, 3.0,-4.0, 4.0, 2.0,-2.0,-2.0,-2.0,-1.0,-1.0},
+  { 4.0,-4.0, 4.0,-4.0, 2.0, 2.0,-2.0,-2.0, 2.0,-2.0,-2.0, 2.0, 1.0, 1.0, 1.0, 1.0}
+};
+
+/* ---------------------------------------------------------------------- */
+
+FixAmoebaBiTorsion::FixAmoebaBiTorsion(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg), num_bitorsion(nullptr), bitorsion_type(nullptr), bitorsion_atom1(nullptr),
+  bitorsion_atom2(nullptr), bitorsion_atom3(nullptr), bitorsion_atom4(nullptr),
+  bitorsion_atom5(nullptr), bitorsion_list(nullptr)
+{
+  if (narg != 4) error->all(FLERR,"Illegal fix amoeba/bitorsion command");
+
+  restart_global = 1;
+  restart_peratom = 1;
+  energy_global_flag = energy_peratom_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
+  thermo_energy = thermo_virial = 1;
+  centroidstressflag = CENTROID_NOTAVAIL;
+  peratom_freq = 1;
+  scalar_flag = 1;
+  global_freq = 1;
+  extscalar = 1;
+  extvector = 1;
+  wd_header = 1;
+  wd_section = 1;
+  respa_level_support = 1;
+  ilevel_respa = 0;
+
+  MPI_Comm_rank(world,&me);
+  MPI_Comm_size(world,&nprocs);
+
+  // read and setup BiTorsion grid data
+
+  read_grid_data(arg[3]);
+  create_splines();
+
+  // border comm of 1st neighbors in special list
+  // so chkttor() can use them when central atom = ghost to check chirality
+  // comm_border = max # of bonds per atom + 1 for count
+
+  comm_border = 7;
+  atom->add_callback(Atom::BORDER);
+
+  // perform initial allocation of atom-based arrays
+
+  num_bitorsion = nullptr;
+  bitorsion_type = nullptr;
+  bitorsion_atom1 = nullptr;
+  bitorsion_atom2 = nullptr;
+  bitorsion_atom3 = nullptr;
+  bitorsion_atom4 = nullptr;
+  bitorsion_atom5 = nullptr;
+
+  // register with Atom class
+
+  nmax_previous = 0;
+  grow_arrays(atom->nmax);
+  atom->add_callback(Atom::GROW);
+  atom->add_callback(Atom::RESTART);
+
+  // list of all bitorsions to compute on this proc
+
+  nbitorsion_list = 0;
+  max_bitorsion_list = 0;
+  bitorsion_list = nullptr;
+
+  // zero thermo energy
+
+  ebitorsion = 0.0;
+}
+
+/* --------------------------------------------------------------------- */
+
+FixAmoebaBiTorsion::~FixAmoebaBiTorsion()
+{
+  // unregister callbacks to this fix from Atom class
+
+  atom->delete_callback(id,Atom::GROW);
+  atom->delete_callback(id,Atom::RESTART);
+
+  // per-atom data
+
+  memory->destroy(num_bitorsion);
+  memory->destroy(bitorsion_type);
+  memory->destroy(bitorsion_atom1);
+  memory->destroy(bitorsion_atom2);
+  memory->destroy(bitorsion_atom3);
+  memory->destroy(bitorsion_atom4);
+  memory->destroy(bitorsion_atom5);
+
+  // local list of bitorsions to compute
+
+  memory->destroy(bitorsion_list);
+
+  // BiTorsion grid data
+
+  delete[] nxgrid;
+  delete[] nygrid;
+  for (int itype = 1; itype <= nbitypes; itype++) {
+    memory->destroy(ttx[itype]);
+    memory->destroy(tty[itype]);
+    memory->destroy(tbf[itype]);
+    memory->destroy(tbx[itype]);
+    memory->destroy(tby[itype]);
+    memory->destroy(tbxy[itype]);
+  }
+  delete[] ttx;
+  delete[] tty;
+  delete[] tbf;
+  delete[] tbx;
+  delete[] tby;
+  delete[] tbxy;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixAmoebaBiTorsion::setmask()
+{
+  int mask = 0;
+  mask |= PRE_NEIGHBOR;
+  mask |= PRE_REVERSE;
+  mask |= POST_FORCE;
+  mask |= POST_FORCE_RESPA;
+  mask |= MIN_POST_FORCE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::init()
+{
+  if (utils::strmatch(update->integrate_style,"^respa")) {
+    ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
+    if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
+  }
+
+  // error check that PairAmoeba or PairHiippo exist
+
+  pair = nullptr;
+  pair = force->pair_match("amoeba",1,0);
+  if (!pair) pair = force->pair_match("hippo",1,0);
+
+  if (!pair)
+    error->all(FLERR,"Cannot use fix amoeba/bitorsion w/out pair amoeba/hippo");
+
+  // check if PairAmoeba or PairHippo disabled bitorsion terms
+
+  int tmp;
+  int flag = *((int *) pair->extract("bitorsion_flag",tmp));
+  disable = flag ? 0 : 1;
+
+  // constant
+
+  onefifth = 0.2;
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::setup(int vflag)
+{
+  pre_neighbor();
+
+  if (utils::strmatch(update->integrate_style,"^verlet"))
+    post_force(vflag);
+  else {
+    ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
+    post_force_respa(vflag,ilevel_respa,0);
+    ((Respa *) update->integrate)->copy_f_flevel(ilevel_respa);
+  }
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::setup_pre_neighbor()
+{
+  pre_neighbor();
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::setup_pre_reverse(int eflag, int vflag)
+{
+  pre_reverse(eflag,vflag);
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::min_setup(int vflag)
+{
+  pre_neighbor();
+  post_force(vflag);
+}
+
+/* ----------------------------------------------------------------------
+   create local list of bitorsions
+   if one or more atoms in bitorsion are on this proc,
+     this proc lists the bitorsion exactly once
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::pre_neighbor()
+{
+  int i,m,atom1,atom2,atom3,atom4,atom5;
+
+  // guesstimate initial length of local bitorsion list
+  // if nbitorsions was not set (due to read_restart, no read_data),
+  //   then list will grow by LISTDELTA chunks
+
+  if (max_bitorsion_list == 0) {
+    if (nprocs == 1) max_bitorsion_list = nbitorsions;
+    else max_bitorsion_list =
+           static_cast<int> (LB_FACTOR*nbitorsions/nprocs);
+    memory->create(bitorsion_list,max_bitorsion_list,6,
+                   "bitorsion:bitorsion_list");
+  }
+
+  int nlocal = atom->nlocal;
+  nbitorsion_list = 0;
+
+  for (i = 0; i < nlocal; i++) {
+    for (m = 0; m < num_bitorsion[i]; m++) {
+      atom1 = atom->map(bitorsion_atom1[i][m]);
+      atom2 = atom->map(bitorsion_atom2[i][m]);
+      atom3 = atom->map(bitorsion_atom3[i][m]);
+      atom4 = atom->map(bitorsion_atom4[i][m]);
+      atom5 = atom->map(bitorsion_atom5[i][m]);
+
+      if (atom1 == -1 || atom2 == -1 || atom3 == -1 ||
+          atom4 == -1 || atom5 == -1)
+        error->one(FLERR,"BiTorsion atoms {} {} {} {} {} {} missing on "
+                   "proc {} at step {}",
+                   bitorsion_atom1[i][m],bitorsion_atom2[i][m],
+                   bitorsion_atom3[i][m],bitorsion_atom4[i][m],
+                   bitorsion_atom5[i][m],me,update->ntimestep);
+      atom1 = domain->closest_image(i,atom1);
+      atom2 = domain->closest_image(i,atom2);
+      atom3 = domain->closest_image(i,atom3);
+      atom4 = domain->closest_image(i,atom4);
+      atom5 = domain->closest_image(i,atom5);
+
+      if (i <= atom1 && i <= atom2 && i <= atom3 &&
+          i <= atom4 && i <= atom5) {
+        if (nbitorsion_list == max_bitorsion_list) {
+          max_bitorsion_list += LISTDELTA;
+          memory->grow(bitorsion_list,max_bitorsion_list,6,
+                       "bitorsion:bitorsion_list");
+        }
+        bitorsion_list[nbitorsion_list][0] = atom1;
+        bitorsion_list[nbitorsion_list][1] = atom2;
+        bitorsion_list[nbitorsion_list][2] = atom3;
+        bitorsion_list[nbitorsion_list][3] = atom4;
+        bitorsion_list[nbitorsion_list][4] = atom5;
+        bitorsion_list[nbitorsion_list][5] = bitorsion_type[i][m];
+        nbitorsion_list++;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   store eflag, so can use it in post_force to tally per-atom energies
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::pre_reverse(int eflag, int /*vflag*/)
+{
+  eflag_caller = eflag;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::post_force(int vflag)
+{
+  if (disable) return;
+
+  int ia,ib,ic,id,ie,btype;
+  int nx,ny,nlo,nhi,nt;
+  int xlo,ylo;
+  int pos1,pos2;
+  double e,sign,dot;
+  double angle1,angle2;
+  double value1,value2;
+  double cosine1,cosine2;
+  double xt,yt,zt,rt2;
+  double xu,yu,zu,ru2;
+  double xv,yv,zv,rv2;
+  double rtru,rurv;
+  double x1l,x1u;
+  double y1l,y1u;
+  double xia,yia,zia;
+  double xib,yib,zib;
+  double xic,yic,zic;
+  double xid,yid,zid;
+  double xie,yie,zie;
+  double xba,yba,zba;
+  double xdc,ydc,zdc;
+  double xcb,ycb,zcb;
+  double xed,yed,zed;
+  double rcb,rdc;
+  double xca,yca,zca;
+  double xdb,ydb,zdb;
+  double xec,yec,zec;
+  double dedang1,dedang2;
+  double dedxt,dedyt,dedzt;
+  double dedxu,dedyu,dedzu;
+  double dedxu2,dedyu2,dedzu2;
+  double dedxv2,dedyv2,dedzv2;
+  double dedxia,dedyia,dedzia;
+  double dedxib,dedyib,dedzib;
+  double dedxic,dedyic,dedzic;
+  double dedxid,dedyid,dedzid;
+  double dedxib2,dedyib2,dedzib2;
+  double dedxic2,dedyic2,dedzic2;
+  double dedxid2,dedyid2,dedzid2;
+  double dedxie2,dedyie2,dedzie2;
+  double vxx,vyy,vzz;
+  double vyx,vzx,vzy;
+  double vxx2,vyy2,vzz2;
+  double vyx2,vzx2,vzy2;
+  double ftt[4],ft12[4];
+  double ft1[4],ft2[4];
+
+  double engfraction;
+  int nlist,list[6];
+  double v[6];
+
+  double radian2degree = 180.0 / MY_PI;
+
+  ebitorsion = 0.0;
+  int eflag = eflag_caller;
+  ev_init(eflag,vflag);
+
+  // set current ptrs to PairAmoeba amtype and atomic_num
+
+  int tmp;
+  amtype = (int *) pair->extract("amtype",tmp);
+  atomic_num = (int *) pair->extract("atomic_num",tmp);
+
+  // loop over local bitorsions
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+
+  for (int n = 0; n < nbitorsion_list; n++) {
+
+    ia = bitorsion_list[n][0];
+    ib = bitorsion_list[n][1];
+    ic = bitorsion_list[n][2];
+    id = bitorsion_list[n][3];
+    ie = bitorsion_list[n][4];
+    btype = bitorsion_list[n][5];
+
+    xia = x[ia][0];
+    yia = x[ia][1];
+    zia = x[ia][2];
+    xib = x[ib][0];
+    yib = x[ib][1];
+    zib = x[ib][2];
+    xic = x[ic][0];
+    yic = x[ic][1];
+    zic = x[ic][2];
+    xid = x[id][0];
+    yid = x[id][1];
+    zid = x[id][2];
+    xie = x[ie][0];
+    yie = x[ie][1];
+    zie = x[ie][2];
+
+    xba = xib - xia;
+    yba = yib - yia;
+    zba = zib - zia;
+    xcb = xic - xib;
+    ycb = yic - yib;
+    zcb = zic - zib;
+    xdc = xid - xic;
+    ydc = yid - yic;
+    zdc = zid - zic;
+    xed = xie - xid;
+    yed = yie - yid;
+    zed = zie - zid;
+
+    xt = yba*zcb - ycb*zba;
+    yt = zba*xcb - zcb*xba;
+    zt = xba*ycb - xcb*yba;
+    xu = ycb*zdc - ydc*zcb;
+    yu = zcb*xdc - zdc*xcb;
+    zu = xcb*ydc - xdc*ycb;
+
+    rt2 = xt*xt + yt*yt + zt*zt;
+    ru2 = xu*xu + yu*yu + zu*zu;
+    rtru = sqrt(rt2 * ru2);
+    xv = ydc*zed - yed*zdc;
+    yv = zdc*xed - zed*xdc;
+    zv = xdc*yed - xed*ydc;
+    rv2 = xv*xv + yv*yv + zv*zv;
+    rurv = sqrt(ru2 * rv2);
+
+    if (rtru <= 0.0 || rurv <= 0.0) continue;
+
+    rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
+    cosine1 = (xt*xu + yt*yu + zt*zu) / rtru;
+    cosine1 = MIN(1.0,MAX(-1.0,cosine1));
+    angle1 = radian2degree * acos(cosine1);
+    dot = xba*xu + yba*yu + zba*zu;
+    if (dot < 0.0) angle1 = -angle1;
+    value1 = angle1;
+
+    rdc = sqrt(xdc*xdc + ydc*ydc + zdc*zdc);
+    cosine2 = (xu*xv + yu*yv + zu*zv) / rurv;
+    cosine2 = MIN(1.0,MAX(-1.0,cosine2));
+    angle2 = radian2degree * acos(cosine2);
+    dot = xcb*xv + ycb*yv + zcb*zv;
+    if (dot < 0.0) angle2 = -angle2;
+    value2 = angle2;
+
+    // check for inverted chirality at the central atom
+    // inputs = ib,ic,id
+    // outputs = sign,value1,value2
+
+    chkttor(ib,ic,id,sign,value1,value2);
+
+    // 2 binary searches to find location of angles 1,2 in grid
+    // ttx,tty are 0-indexed here, 1-indexed in Tinker
+    // xlo,ylo = final location, each one less than in Tinker
+
+    nx = nxgrid[btype];
+    ny = nygrid[btype];
+
+    nlo = 0;
+    nhi = nx-1;
+
+    while (nhi-nlo > 1) {
+      nt = (nhi+nlo) / 2;
+      if (ttx[btype][nt] > value1) nhi = nt;
+      else nlo = nt;
+    }
+    xlo = nlo;
+
+    nlo = 0;
+    nhi = ny-1;
+    while (nhi-nlo > 1) {
+      nt = (nhi + nlo)/2;
+      if (tty[btype][nt] > value2) nhi = nt;
+      else nlo = nt;
+    }
+    ylo = nlo;
+
+    // fill ftt,ft1,ft2,ft12 vecs with spline coeffs near xlo,ylo grid pt
+    // ttx,tty,tbf,tbx,tby,tbxy are 0-indexed here, 1-indexed in Tinker
+    // xlo,ylo,pos1,pos2 are all one less than in Tinker
+
+    x1l = ttx[btype][xlo];
+    x1u = ttx[btype][xlo+1];
+    y1l = tty[btype][ylo];
+    y1u = tty[btype][ylo+1];
+
+    pos2 = (ylo+1)*nx + xlo;
+    pos1 = pos2 - nx;
+
+    ftt[0] = tbf[btype][pos1];
+    ftt[1] = tbf[btype][pos1+1];
+    ftt[2] = tbf[btype][pos2+1];
+    ftt[3] = tbf[btype][pos2];
+
+    ft1[0] = tbx[btype][pos1];
+    ft1[1] = tbx[btype][pos1+1];
+    ft1[2] = tbx[btype][pos2+1];
+    ft1[3] = tbx[btype][pos2];
+
+    ft2[0] = tby[btype][pos1];
+    ft2[1] = tby[btype][pos1+1];
+    ft2[2] = tby[btype][pos2+1];
+    ft2[3] = tby[btype][pos2];
+
+    ft12[0] = tbxy[btype][pos1];
+    ft12[1] = tbxy[btype][pos1+1];
+    ft12[2] = tbxy[btype][pos2+1];
+    ft12[3] = tbxy[btype][pos2];
+
+    // bicuint1() uses bicubic interpolation to compute interpolated values
+    // outputs = e,dedang1,dedang2
+
+    bcuint1(ftt,ft1,ft2,ft12,x1l,x1u,y1l,y1u,value1,value2,
+            e,dedang1,dedang2);
+
+    dedang1 = sign * radian2degree * dedang1;
+    dedang2 = sign * radian2degree * dedang2;
+
+    // fraction of energy for each atom
+
+    engfraction = e * onefifth;
+
+    // chain rule terms for first angle derivative components
+
+    xca = xic - xia;
+    yca = yic - yia;
+    zca = zic - zia;
+    xdb = xid - xib;
+    ydb = yid - yib;
+    zdb = zid - zib;
+
+    dedxt = dedang1 * (yt*zcb - ycb*zt) / (rt2*rcb);
+    dedyt = dedang1 * (zt*xcb - zcb*xt) / (rt2*rcb);
+    dedzt = dedang1 * (xt*ycb - xcb*yt) / (rt2*rcb);
+    dedxu = -dedang1 * (yu*zcb - ycb*zu) / (ru2*rcb);
+    dedyu = -dedang1 * (zu*xcb - zcb*xu) / (ru2*rcb);
+    dedzu = -dedang1 * (xu*ycb - xcb*yu) / (ru2*rcb);
+
+    // compute first derivative components for first angle
+
+    dedxia = zcb*dedyt - ycb*dedzt;
+    dedyia = xcb*dedzt - zcb*dedxt;
+    dedzia = ycb*dedxt - xcb*dedyt;
+    dedxib = yca*dedzt - zca*dedyt + zdc*dedyu - ydc*dedzu;
+    dedyib = zca*dedxt - xca*dedzt + xdc*dedzu - zdc*dedxu;
+    dedzib = xca*dedyt - yca*dedxt + ydc*dedxu - xdc*dedyu;
+    dedxic = zba*dedyt - yba*dedzt + ydb*dedzu - zdb*dedyu;
+    dedyic = xba*dedzt - zba*dedxt + zdb*dedxu - xdb*dedzu;
+    dedzic = yba*dedxt - xba*dedyt + xdb*dedyu - ydb*dedxu;
+    dedxid = zcb*dedyu - ycb*dedzu;
+    dedyid = xcb*dedzu - zcb*dedxu;
+    dedzid = ycb*dedxu - xcb*dedyu;
+
+    // chain rule terms for second angle derivative components
+
+    xec = xie - xic;
+    yec = yie - yic;
+    zec = zie - zic;
+
+    dedxu2 = dedang2 * (yu*zdc - ydc*zu) / (ru2*rdc);
+    dedyu2 = dedang2 * (zu*xdc - zdc*xu) / (ru2*rdc);
+    dedzu2 = dedang2 * (xu*ydc - xdc*yu) / (ru2*rdc);
+    dedxv2 = -dedang2 * (yv*zdc - ydc*zv) / (rv2*rdc);
+    dedyv2 = -dedang2 * (zv*xdc - zdc*xv) / (rv2*rdc);
+    dedzv2 = -dedang2 * (xv*ydc - xdc*yv) / (rv2*rdc);
+
+    // compute first derivative components for second angle
+
+    dedxib2 = zdc*dedyu2 - ydc*dedzu2;
+    dedyib2 = xdc*dedzu2 - zdc*dedxu2;
+    dedzib2 = ydc*dedxu2 - xdc*dedyu2;
+    dedxic2 = ydb*dedzu2 - zdb*dedyu2 + zed*dedyv2 - yed*dedzv2;
+    dedyic2 = zdb*dedxu2 - xdb*dedzu2 + xed*dedzv2 - zed*dedxv2;
+    dedzic2 = xdb*dedyu2 - ydb*dedxu2 + yed*dedxv2 - xed*dedyv2;
+    dedxid2 = zcb*dedyu2 - ycb*dedzu2 + yec*dedzv2 - zec*dedyv2;
+    dedyid2 = xcb*dedzu2 - zcb*dedxu2 + zec*dedxv2 - xec*dedzv2;
+    dedzid2 = ycb*dedxu2 - xcb*dedyu2 + xec*dedyv2 - yec*dedxv2;
+    dedxie2 = zdc*dedyv2 - ydc*dedzv2;
+    dedyie2 = xdc*dedzv2 - zdc*dedxv2;
+    dedzie2 = ydc*dedxv2 - xdc*dedyv2;
+
+    // increment the torsion-torsion energy and gradient
+
+    if (ia < nlocal) {
+      ebitorsion += engfraction;
+      f[ia][0] -= dedxia;
+      f[ia][1] -= dedyia;
+      f[ia][2] -= dedzia;
+    }
+
+    if (ib < nlocal) {
+      ebitorsion += engfraction;
+      f[ib][0] -= dedxib + dedxib2;
+      f[ib][1] -= dedyib + dedyib2;
+      f[ib][2] -= dedzib + dedzib2;
+    }
+
+    if (ic < nlocal) {
+      ebitorsion += engfraction;
+      f[ic][0] -= dedxic + dedxic2;
+      f[ic][1] -= dedyic + dedyic2;
+      f[ic][2] -= dedzic + dedzic2;
+    }
+
+    if (id < nlocal) {
+      ebitorsion += engfraction;
+      f[id][0] -= dedxid + dedxid2;
+      f[id][1] -= dedyid + dedyid2;
+      f[id][2] -= dedzid + dedzid2;
+    }
+
+    if (ie < nlocal) {
+      ebitorsion += engfraction;
+      f[ie][0] -= dedxie2;
+      f[ie][1] -= dedyie2;
+      f[ie][2] -= dedzie2;
+    }
+
+    // increment the internal virial tensor components
+
+    if (evflag) {
+      nlist = 0;
+      if (ia < nlocal) list[nlist++] = ia;
+      if (ib < nlocal) list[nlist++] = ib;
+      if (ic < nlocal) list[nlist++] = ic;
+      if (id < nlocal) list[nlist++] = id;
+      if (ie < nlocal) list[nlist++] = ie;
+
+      vxx = xcb*(dedxic+dedxid) - xba*dedxia + xdc*dedxid;
+      vyx = ycb*(dedxic+dedxid) - yba*dedxia + ydc*dedxid;
+      vzx = zcb*(dedxic+dedxid) - zba*dedxia + zdc*dedxid;
+      vyy = ycb*(dedyic+dedyid) - yba*dedyia + ydc*dedyid;
+      vzy = zcb*(dedyic+dedyid) - zba*dedyia + zdc*dedyid;
+      vzz = zcb*(dedzic+dedzid) - zba*dedzia + zdc*dedzid;
+      vxx2 = xdc*(dedxid2+dedxie2) - xcb*dedxib2 + xed*dedxie2;
+      vyx2 = ydc*(dedxid2+dedxie2) - ycb*dedxib2 + yed*dedxie2;
+      vzx2 = zdc*(dedxid2+dedxie2) - zcb*dedxib2 + zed*dedxie2;
+      vyy2 = ydc*(dedyid2+dedyie2) - ycb*dedyib2 + yed*dedyie2;
+      vzy2 = zdc*(dedyid2+dedyie2) - zcb*dedyib2 + zed*dedyie2;
+      vzz2 = zdc*(dedzid2+dedzie2) - zcb*dedzib2 + zed*dedzie2;
+
+      v[0] = -vxx - vxx2;
+      v[1] = -vyy - vyy2;
+      v[2] = -vzz - vzz2;
+      v[3] = -vyx - vyx2;
+      v[4] = -vzx - vzx2;
+      v[5] = -vzy - vzy2;
+
+      ev_tally(nlist,list,5.0,e,v);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::post_force_respa(int vflag, int ilevel, int /*iloop*/)
+{
+  if (ilevel == ilevel_respa) post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::min_post_force(int vflag)
+{
+  post_force(vflag);
+}
+
+/* ----------------------------------------------------------------------
+   energy of BiTorsion term
+------------------------------------------------------------------------- */
+
+double FixAmoebaBiTorsion::compute_scalar()
+{
+  double all;
+  MPI_Allreduce(&ebitorsion,&all,1,MPI_DOUBLE,MPI_SUM,world);
+  return all;
+}
+
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+// methods to read BiTorsion grid file, spline grids, perform interpolation
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+
+/* ----------------------------------------------------------------------
+   read grid data from bitorsion_file produced by tinker2lmp.py
+   one entry for each biotorsion type
+   when complete:
+     nbitypes = # of bitorsion types
+     nxgrid,nygrid = x,y dimensions of grid for each type
+     ttx,tty = vectors of x,y angles for each type
+               length = nx or ny, 0-indexed
+     tbf = vector of 2d grid values for each type
+           length = nx*ny, 0-indexed, x varies fastest
+     ttx,tty,tbf are similar to Tinker data structs
+     here they are 0-indexed, in Tinker they are 1-indexed
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::read_grid_data(char *bitorsion_file)
+{
+  char line[MAXLINE];
+  char *eof;
+
+  FILE *fp = nullptr;
+  if (me == 0) {
+    fp = utils::open_potential(bitorsion_file,lmp,nullptr);
+    if (fp == nullptr)
+      error->one(FLERR,"Cannot open fix amoeba/bitorsion file {}: {}",
+                 bitorsion_file, utils::getsyserror());
+
+    eof = fgets(line,MAXLINE,fp);
+    eof = fgets(line,MAXLINE,fp);
+    eof = fgets(line,MAXLINE,fp);
+    if (eof == nullptr)
+      error->one(FLERR,"Unexpected end of fix amoeba/bitorsion file");
+
+    sscanf(line,"%d",&nbitypes);
+  }
+
+  MPI_Bcast(&nbitypes,1,MPI_INT,0,world);
+  if (nbitypes == 0) error->all(FLERR,"Fix amoeba/bitorsion file has no types");
+
+  // allocate data structs
+  // type index ranges from 1 to Nbitypes, so allocate one larger
+
+  nxgrid = new int[nbitypes+1];
+  nygrid = new int[nbitypes+1];
+  ttx = new double*[nbitypes+1];
+  tty = new double*[nbitypes+1];
+  tbf = new double*[nbitypes+1];
+
+  // read one array for each BiTorsion type from file
+
+  int tmp,nx,ny;
+  double xgrid,ygrid,value;
+
+  for (int itype = 1; itype <= nbitypes; itype++) {
+    if (me == 0) {
+      eof = fgets(line,MAXLINE,fp);
+      eof = fgets(line,MAXLINE,fp);
+      if (eof == nullptr)
+        error->one(FLERR,"Unexpected end of fix amoeba/bitorsion file");
+      sscanf(line,"%d %d %d",&tmp,&nx,&ny);
+    }
+
+    MPI_Bcast(&nx,1,MPI_INT,0,world);
+    MPI_Bcast(&ny,1,MPI_INT,0,world);
+    nxgrid[itype] = nx;
+    nygrid[itype] = ny;
+
+    memory->create(ttx[itype],nx,"bitorsion:ttx");
+    memory->create(tty[itype],ny,"bitorsion:tty");
+    memory->create(tbf[itype],nx*ny,"bitorsion:tbf");
+
+    // NOTE: could read this chunk of lines with utils in single read?
+
+    if (me == 0) {
+      for (int iy = 0; iy < ny; iy++) {
+        for (int ix = 0; ix < nx; ix++) {
+          eof = fgets(line,MAXLINE,fp);
+          if (eof == nullptr)
+            error->one(FLERR,"Unexpected end of fix amoeba/bitorsion file");
+          sscanf(line,"%lg %lg %lg",&xgrid,&ygrid,&value);
+          if (iy == 0) ttx[itype][ix] = xgrid;
+          if (ix == 0) tty[itype][iy] = ygrid;
+          tbf[itype][iy*nx+ix] = value;
+        }
+      }
+    }
+
+    MPI_Bcast(ttx[itype],nx,MPI_DOUBLE,0,world);
+    MPI_Bcast(tty[itype],ny,MPI_DOUBLE,0,world);
+    MPI_Bcast(tbf[itype],nx*ny,MPI_DOUBLE,0,world);
+  }
+
+  if (me == 0) fclose(fp);
+}
+
+/* ----------------------------------------------------------------------
+   create spline data structs for each bitorsion type
+   based on Tinker ktortor.f
+   when complete:
+     tbx,tby = spline coeffs
+     tbxy = vector of 2d grid values for each type, x varies fastest
+     tbx,tby,tbxy are similar to Tinker data structs
+     here they are 0-indexed, in Tinker they are 1-indexed
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::create_splines()
+{
+  int nx,ny;
+
+  // allocate work vectors for cspline() and nspline() methods
+  // all are 0-indexed here and in Tinker
+  // tmp1,tmp2 = (x,y) inputs to spline methods
+  // bs = retained output from spline methods
+  // cs,ds,tmp3-7 = additional outputs from spline methods, not retained
+  // allocate to max length of any grid dimension for all types
+
+  double *bs,*cs,*ds;
+  double *tmp1,*tmp2;
+  double *tmp3,*tmp4,*tmp5,*tmp6,*tmp7;
+
+  int maxdim = 0;
+  for (int itype = 1; itype <= nbitypes; itype++) {
+    maxdim = MAX(maxdim,nxgrid[itype]);
+    maxdim = MAX(maxdim,nygrid[itype]);
+  }
+
+  memory->create(bs,maxdim,"bitorsion:bs");
+  memory->create(cs,maxdim,"bitorsion:cs");
+  memory->create(ds,maxdim,"bitorsion:ds");
+  memory->create(tmp1,maxdim,"bitorsion:tmp1");
+  memory->create(tmp2,maxdim,"bitorsion:tmp2");
+  memory->create(tmp3,maxdim,"bitorsion:tmp3");
+  memory->create(tmp4,maxdim,"bitorsion:tmp4");
+  memory->create(tmp5,maxdim,"bitorsion:tmp5");
+  memory->create(tmp6,maxdim,"bitorsion:tmp6");
+  memory->create(tmp7,maxdim,"bitorsion:tmp7");
+
+  // allocate data structs
+  // type index ranges from 1 to Nbitypes, so allocate one larger
+
+  tbx = new double*[nbitypes+1];
+  tby = new double*[nbitypes+1];
+  tbxy = new double*[nbitypes+1];
+
+  for (int itype = 1; itype <= nbitypes; itype++) {
+
+    nx = nxgrid[itype];
+    ny = nygrid[itype];
+
+    // cyclic = 1 if angle range is -180.0 to 180.0 in both dims
+    // error if cyclic and x,y pairs of edges of 2d array values do not match
+    // equality comparisons are within eps
+
+    int cyclic = 1;
+    double eps = 1.0e-6;
+
+    if (fabs(fabs(ttx[itype][0]-ttx[itype][nx-1]) - 360.0) > eps) cyclic = 0;
+    if (fabs(fabs(tty[itype][0]-tty[itype][ny-1]) - 360.0) > eps) cyclic = 0;
+
+    if (cyclic) {
+      // do error check on matching edge values
+    }
+
+    // allocate nx*ny vectors for itype
+
+    memory->create(tbx[itype],nx*ny,"bitorsion:tbx");
+    memory->create(tby[itype],nx*ny,"bitorsion:tby");
+    memory->create(tbxy[itype],nx*ny,"bitorsion:tbxy");
+
+    // spline fit of derivatives about 1st torsion
+
+    for (int i = 0; i < nx; i++)
+      tmp1[i] = ttx[itype][i];
+
+    for (int j = 0; j < ny; j++) {
+      for (int i = 0; i < nx; i++)
+        tmp2[i] = tbf[itype][j*nx+i];
+
+      if (cyclic)
+        cspline(nx-1,tmp1,tmp2,bs,cs,ds,tmp3,tmp4,tmp5,tmp6,tmp7);
+      else
+        nspline(nx-1,tmp1,tmp2,bs,cs,tmp3,tmp4,tmp5,tmp6,tmp7);
+
+      for (int i = 0; i < nx; i++)
+        tbx[itype][j*nx+i] = bs[i];
+    }
+
+    // spline fit of derivatives about 2nd torsion
+
+    for (int j = 0; j < ny; j++)
+      tmp1[j] = ttx[itype][j];
+
+    for (int i = 0; i < nx; i++) {
+      for (int j = 0; j < ny; j++)
+        tmp2[j] = tbf[itype][j*nx+i];
+
+      if (cyclic)
+        cspline(ny-1,tmp1,tmp2,bs,cs,ds,tmp3,tmp4,tmp5,tmp6,tmp7);
+      else
+        nspline(ny-1,tmp1,tmp2,bs,cs,tmp3,tmp4,tmp5,tmp6,tmp7);
+
+      for (int j = 0; j < ny; j++)
+        tby[itype][j*nx+i] = bs[j];
+    }
+
+    // spline fit of cross derivatives about both torsions
+
+    for (int j = 0; j < ny; j++)
+      tmp1[j] = ttx[itype][j];
+
+    for (int i = 0; i < nx; i++) {
+      for (int j = 0; j < ny; j++)
+        tmp2[j] = tbx[itype][j*nx+i];
+
+      if (cyclic)
+        cspline(ny-1,tmp1,tmp2,bs,cs,ds,tmp3,tmp4,tmp5,tmp6,tmp7);
+      else
+        nspline(ny-1,tmp1,tmp2,bs,cs,tmp3,tmp4,tmp5,tmp6,tmp7);
+
+      for (int j = 0; j < ny; j++)
+        tbxy[itype][j*nx+i] = bs[j];
+    }
+  }
+
+  // free work vectors local to this method
+
+  memory->destroy(bs);
+  memory->destroy(cs);
+  memory->destroy(ds);
+  memory->destroy(tmp1);
+  memory->destroy(tmp2);
+  memory->destroy(tmp3);
+  memory->destroy(tmp4);
+  memory->destroy(tmp5);
+  memory->destroy(tmp6);
+  memory->destroy(tmp7);
+}
+
+/* ----------------------------------------------------------------------
+   Tinker method nspline()
+   computes coefficients for an nonperiodic cubic spline
+     with natural boundary conditions where the first and last second
+     derivatives are already known
+   all vectors are of length n+1 and are indexed from 0 to n inclusive
+   n,x0,y0 are inputs
+   rest of args are outputs
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::nspline(int n, double *x0, double *y0,
+                                 double *s1, double *s2,
+                                 double *h, double *g, double *dy,
+                                 double *dla, double *dmu)
+{
+  int i;
+  double t;
+
+  // set first and last second deriviatives to zero
+
+  double y21 = 0.0;
+  double y2n = 0.0;
+
+  // find the intervals to be used
+
+  for (i = 0; i <= n-1; i++) {
+    h[i] = x0[i+1] - x0[i];
+    dy[i] = (y0[i+1]-y0[i]) / h[i];
+  }
+
+  // calculate the spline coeffcients
+
+  for (i = 1; i <= n-1; i++) {
+    dla[i] = h[i] / (h[i]+h[i-1]);
+    dmu[i] = 1.0 - dla[i];
+    g[i] = 3.0 * (dla[i]*dy[i-1]+dmu[i]*dy[i]);
+  }
+
+  // set the initial value via natural boundary condition
+
+  dla[n] = 1.0;
+  dla[0] = 0.0;
+  dmu[n] = 0.0;
+  dmu[0] = 1.0;
+  g[0] = 3.0*dy[0] - 0.5*h[0]*y21;
+  g[n] = 3.0*dy[n-1] + 0.5*h[n-1]*y2n;
+
+  // solve the triagonal system of linear equations
+
+  dmu[0] = 0.5 * dmu[0];
+  g[0] = 0.5 * g[0];
+
+  for (i = 1; i <= n; i++) {
+    t = 2.0 - dmu[i-1]*dla[i];
+    dmu[i] = dmu[i] / t;
+    g[i] = (g[i]-g[i-1]*dla[i]) / t;
+  }
+  for (i = n-1; i >= 0; i--)
+    g[i] = g[i] - dmu[i]*g[i+1];
+
+  // get the first derivative at each grid point
+
+  for (i = 0; i <= n; i++)
+    s1[i] = g[i];
+
+  // get the second derivative at each grid point
+
+  s2[0] = y21;
+  s2[n] = y2n;
+  for (i = 1; i <= n-1; i++)
+    s2[i] = 6.0*(y0[i+1]-y0[i])/(h[i]*h[i]) - 4.0*s1[i]/h[i] - 2.0*s1[i+1]/h[i];
+}
+
+/* ----------------------------------------------------------------------
+   Tinker method cspline()
+   computes coefficients for an periodic interpolating cubic spline
+   all vectors are of length n+1 and are indexed from 0 to n inclusive
+   n,xn,fn are inputs
+   rest of args are outputs
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::cspline(int n, double *xn, double *fn,
+                                 double *b, double *c, double *d,
+                                 double *h, double *du, double *dm,
+                                 double *rc, double *rs)
+{
+  int i;
+  double temp1,temp2;
+
+  double average = 0.5 * (fn[0] + fn[n]);
+  fn[0] = average;
+  fn[n] = average;
+
+  // get auxiliary variables and matrix elements on first call
+
+  for (i = 0; i < n; i++)
+    h[i] = xn[i+1] - xn[i];
+  h[n] = h[0];
+
+  for (i = 1; i < n; i++)
+    du[i] = h[i];
+  du[n] = h[0];
+
+  for (i = 1; i <= n; i++)
+    dm[i] = 2.0 * (h[i-1]+h[i]);
+
+  // compute the right hand side
+
+  temp1 = (fn[1]-fn[0]) / h[0];
+  for (i = 1; i < n; i++) {
+    temp2 = (fn[i+1]-fn[i]) / h[i];
+    rs[i]  = 3.0 * (temp2-temp1);
+    temp1 = temp2;
+  }
+  rs[n] = 3.0 * ((fn[1]-fn[0])/h[0]-temp1);
+
+  // solve the linear system with factorization
+
+  int iflag;
+  cytsy(n,dm,du,rc,rs,c,iflag);
+  if (iflag != 1) return;
+
+  // compute remaining spline coefficients
+
+  c[0] = c[n];
+  for (i = 0; i < n; i++) {
+    b[i] = (fn[i+1]-fn[i])/h[i] - h[i]/3.0*(c[i+1]+2.0*c[i]);
+    d[i] = (c[i+1]-c[i]) / (3.0*h[i]);
+  }
+  b[n] = (fn[1]-fn[n])/h[n] - h[n]/3.0*(c[1]+2.0*c[n]);
+}
+
+/* ----------------------------------------------------------------------
+   Tinker method cytsy()
+   solve cyclic tridiagonal system
+   all vectors are of length n+1 and are indexed from 0 to n inclusive
+   n,dm,du are inputs
+   du,cr,rs,x,iflag are outputs
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::cytsy(int n, double *dm, double *du,
+                               double *cr, double *rs, double *x, int &iflag)
+{
+  iflag = -2;
+  if (n < 3) return;
+  cytsyp(n,dm,du,cr,iflag);
+
+  // update and back substitute as necessary
+
+  if (iflag == 1) cytsys(n,dm,du,cr,rs,x);
+}
+
+/* ----------------------------------------------------------------------
+   Tinker method ctsys()
+   tridiagonal Cholesky factorization
+   all vectors are of length n+1 and are indexed from 0 to n inclusive
+   n,dm,du are inputs
+   du,cr,iflag are outputs
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::cytsyp(int n, double *dm, double *du,
+                                double *cr, int &iflag)
+{
+  int i;
+  double temp1,temp2;
+
+  // set error bound and test for condition n greater than 2
+
+  double eps = 1.0e-8;
+
+  iflag = -2;
+  if (n < 3) return;
+
+  // checking to see if matrix is positive definite
+
+  double row = fabs(dm[1]) + fabs(du[1]) + fabs(du[n]);
+
+  if (row == 0.0) {
+    iflag = 0;
+    return;
+  }
+
+  double d = 1.0 / row;
+
+  if (dm[1] < 0.0) {
+    iflag = -1;
+    return;
+  } else if (fabs(dm[1])*d <= eps) {
+    iflag = 0;
+    return;
+  }
+
+  // factoring a while checking for a positive definite and
+  //   strong nonsingular matrix a
+
+  temp1 = du[1];
+  du[1] = du[1] / dm[1];
+  cr[1] = du[n] / dm[1];
+
+  for (i = 2; i < n; i++) {
+    row = fabs(dm[i]) + fabs(du[i]) + fabs(temp1);
+    if (row == 0.0) {
+      iflag = 0;
+      return;
+    }
+    d = 1.0 / row;
+    dm[i] = dm[i] - temp1*du[i-1];
+    if (dm[i] < 0.0) {
+      iflag = -1;
+      return;
+    } else if (fabs(dm[i])*d <= eps) {
+      iflag = 0;
+      return;
+    }
+    if (i < n-1) {
+      cr[i] = -temp1 * cr[i-1] / dm[i];
+      temp1 = du[i];
+      du[i] = du[i] / dm[i];
+    } else {
+      temp2 = du[i];
+      du[i] = (du[i] - temp1*cr[i-1]) / dm[i];
+    }
+  }
+
+  row = fabs(du[n]) + fabs(dm[n]) + fabs(temp2);
+  if (row == 0.0) {
+    iflag = 0;
+    return;
+  }
+
+  d = 1.0 / row;
+  dm[n] = dm[n] - dm[n-1]*du[n-1]*du[n-1];
+  temp1 = 0.0;
+
+  for (i = 1; i < n-1; i++)
+    temp1 += dm[i]*cr[i]*cr[i];
+
+  dm[n] = dm[n] - temp1;
+
+  if (dm[n] < 0.0) {
+    iflag = -1;
+    return;
+  } else if (fabs(dm[n])*d <= eps) {
+    iflag = 0;
+    return;
+  }
+
+  iflag = 1;
+}
+
+/* ----------------------------------------------------------------------
+   Tinker method cytsys()
+   tridiagonal solution from factors
+   all vectors are of length n+1 and are indexed from 0 to n inclusive
+   n,dm,du,cr are inputs
+   rs,x are outputs
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::cytsys(int n, double *dm, double *du,
+                                double *cr, double *rs, double *x)
+{
+  int i;
+
+  // updating phase
+
+  double temp = rs[1];
+  rs[1] = temp / dm[1];
+  double sum = cr[1] * temp;
+
+  for (i = 2; i < n; i++) {
+    temp = rs[i] - du[i-1]*temp;
+    rs[i] = temp / dm[i];
+    if (i != n-1)  sum += cr[i]*temp;
+  }
+
+  temp = rs[n] - du[n-1]*temp;
+  temp = temp - sum;
+  rs[n] = temp / dm[n];
+
+  // back substitution phase
+
+  x[n] = rs[n];
+  x[n-1] = rs[n-1] - du[n-1]*x[n];
+  for (i = n-2; i > 0; i--)
+    x[i] = rs[i] - du[i]*x[i+1] - cr[i]*x[n];
+}
+
+/* ----------------------------------------------------------------------
+   chkttor tests the attached atoms at a torsion-torsion central
+   site and inverts the angle values if the site is chiral
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::chkttor(int ib, int ic, int id,
+                                 double &sign, double &value1, double &value2)
+{
+  int i,ia,ilocal,jlocal,klocal,jtype,ktype;
+  tagint j,k,m;
+  double xac,yac,zac;
+  double xbc,ybc,zbc;
+  double xdc,ydc,zdc;
+  double c1,c2,c3,vol;
+
+  // test for chirality at the central torsion-torsion site
+
+  sign = 1.0;
+  if (atom->nspecial[ic][0] != 4) return;
+
+  tagint **special = atom->special;
+  tagint *tag = atom->tag;
+
+  // j,k,m are atom IDs
+
+  j = 0;
+  for (i = 0; i < 4; i++) {
+    m = special[ic][i];
+    if (m != tag[ib] && m != tag[id]) {
+      if (j == 0) j = m;
+      else k = m;
+    }
+  }
+
+  // convert atom IDs j,k to local indices jlocal,klocal closest to atom IC
+
+  jlocal = atom->map(j);
+  jlocal = domain->closest_image(ic,jlocal);
+  jtype = amtype[jlocal];
+
+  klocal = atom->map(k);
+  klocal = domain->closest_image(ic,klocal);
+  ktype = amtype[klocal];
+
+  // atom ilocal = jlocal or klocal (or -1)
+  // set atom IA = ilocal
+
+  ilocal = -1;
+  if (jtype > ktype) ilocal = jlocal;
+  if (ktype > jtype) ilocal = klocal;
+  if (atomic_num[jtype] > atomic_num[ktype]) ilocal = jlocal;
+  if (atomic_num[ktype] > atomic_num[jtype]) ilocal = klocal;
+  if (ilocal < 0) return;
+  ia = ilocal;
+
+  // compute the signed parallelpiped volume at central site
+
+  double **x = atom->x;
+
+  xac = x[ia][0] - x[ic][0];
+  yac = x[ia][1] - x[ic][1];
+  zac = x[ia][2] - x[ic][2];
+  xbc = x[ib][0] - x[ic][0];
+  ybc = x[ib][1] - x[ic][1];
+  zbc = x[ib][2] - x[ic][2];
+  xdc = x[id][0] - x[ic][0];
+  ydc = x[id][1] - x[ic][1];
+  zdc = x[id][2] - x[ic][2];
+  c1 = ybc*zdc - zbc*ydc;
+  c2 = ydc*zac - zdc*yac;
+  c3 = yac*zbc - zac*ybc;
+  vol = xac*c1 + xbc*c2 + xdc*c3;
+
+  // invert the angle values if chirality has an inverted sign
+
+  if (vol < 0.0) {
+    sign = -1.0;
+    value1 = -value1;
+    value2 = -value2;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   perform bicubic spline interpolation
+   based on Tinker bcuint1.f
+   input = all args except last 3
+   output = ansy,ansy1,ansy2
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::bcuint1(double *y, double *y1,
+                                 double *y2, double *y12,
+                                 double x1l, double x1u, double x2l, double x2u,
+                                 double x1, double x2,
+                                 double &ansy, double &ansy1, double &ansy2)
+{
+  double c[4][4];
+
+  // get coefficients, then perform bicubic interpolation
+
+  bcucof(y,y1,y2,y12,x1u-x1l,x2u-x2l,c);
+
+  double t = (x1-x1l) / (x1u-x1l);
+  double u = (x2-x2l) / (x2u-x2l);
+
+  ansy = ansy1 = ansy2 = 0.0;
+
+  for (int i = 3; i >= 0; i--) {
+    ansy = t*ansy + ((c[i][3]*u+c[i][2])*u+c[i][1])*u + c[i][0];
+    ansy1 = u*ansy1 + (3.0*c[3][i]*t+2.0*c[2][i])*t + c[1][i];
+    ansy2 = t*ansy2 + (3.0*c[i][3]*u+2.0*c[i][2])*u + c[i][1];
+  }
+
+  ansy1 /= x1u-x1l;
+  ansy2 /= x2u-x2l;
+}
+
+/* ----------------------------------------------------------------------
+   compute bicubic spline coeffs
+   based on Tinker bcucof.f
+   input = all args except c
+   output = c
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::bcucof(double *y, double *y1, double *y2, double *y12,
+                                double d1, double d2, double c[4][4])
+{
+  int i,j,k;
+  double xx;
+  double x[16],cl[16];
+
+  // pack a temporary vector of corner values
+
+  double d1d2 = d1 * d2;
+  for (i = 0; i < 4; i++) {
+    x[i] = y[i];
+    x[i+4] = y1[i] * d1;
+    x[i+8] = y2[i] * d2;
+    x[i+12] = y12[i] * d1d2;
+  }
+
+  // matrix multiply by the stored weight table
+
+  for (i = 0; i < 16; i++) {
+    xx = 0.0;
+    for (k = 0; k < 16; k++)
+      xx += WT[i][k]*x[k];
+    cl[i] = xx;
+  }
+
+  // unpack the result into the coefficient table
+
+  j = 0;
+  for (i = 0; i < 4; i++) {
+    for (k = 0; k < 4; k++) {
+      c[i][k] = cl[j++];
+    }
+  }
+}
+
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+// methods to read and write data file
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+
+void FixAmoebaBiTorsion::read_data_header(char *line)
+{
+  if (strstr(line,"bitorsions")) {
+    sscanf(line,BIGINT_FORMAT,&nbitorsions);
+  } else error->all(FLERR,
+                    "Invalid read data header line for fix amoeba/bitorsion");
+}
+
+/* ----------------------------------------------------------------------
+   unpack N lines in buf from section of data file labeled by keyword
+   id_offset is applied to atomID fields if multiple data files are read
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::read_data_section(char *keyword, int n, char *buf,
+                                     tagint id_offset)
+{
+  int m,tmp,itype;
+  tagint atom1,atom2,atom3,atom4,atom5;
+  char *next;
+
+  next = strchr(buf,'\n');
+  *next = '\0';
+  int nwords = utils::count_words(utils::trim_comment(buf));
+  *next = '\n';
+
+  if (nwords != 7)
+    error->all(FLERR,"Incorrect {} format in data file",keyword);
+
+  // loop over lines of BiTorsions
+  // tokenize the line into values
+  // each atom in the BiTorsion stores it
+
+  for (int i = 0; i < n; i++) {
+    next = strchr(buf,'\n');
+    *next = '\0';
+    sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
+           " " TAGINT_FORMAT " " TAGINT_FORMAT,
+           &tmp,&itype,&atom1,&atom2,&atom3,&atom4,&atom5);
+
+    atom1 += id_offset;
+    atom2 += id_offset;
+    atom3 += id_offset;
+    atom4 += id_offset;
+    atom5 += id_offset;
+
+    if ((m = atom->map(atom1)) >= 0) {
+      if (num_bitorsion[m] == BITORSIONMAX)
+        error->one(FLERR,"Too many BIORSIONS for one atom");
+      bitorsion_type[m][num_bitorsion[m]] = itype;
+      bitorsion_atom1[m][num_bitorsion[m]] = atom1;
+      bitorsion_atom2[m][num_bitorsion[m]] = atom2;
+      bitorsion_atom3[m][num_bitorsion[m]] = atom3;
+      bitorsion_atom4[m][num_bitorsion[m]] = atom4;
+      bitorsion_atom5[m][num_bitorsion[m]] = atom5;
+      num_bitorsion[m]++;
+    }
+
+    if ((m = atom->map(atom2)) >= 0) {
+      if (num_bitorsion[m] == BITORSIONMAX)
+        error->one(FLERR,"Too many BIORSIONS for one atom");
+      bitorsion_type[m][num_bitorsion[m]] = itype;
+      bitorsion_atom1[m][num_bitorsion[m]] = atom1;
+      bitorsion_atom2[m][num_bitorsion[m]] = atom2;
+      bitorsion_atom3[m][num_bitorsion[m]] = atom3;
+      bitorsion_atom4[m][num_bitorsion[m]] = atom4;
+      bitorsion_atom5[m][num_bitorsion[m]] = atom5;
+      num_bitorsion[m]++;
+    }
+
+    if ((m = atom->map(atom3)) >= 0) {
+      if (num_bitorsion[m] == BITORSIONMAX)
+        error->one(FLERR,"Too many BIORSIONS for one atom");
+      bitorsion_type[m][num_bitorsion[m]] = itype;
+      bitorsion_atom1[m][num_bitorsion[m]] = atom1;
+      bitorsion_atom2[m][num_bitorsion[m]] = atom2;
+      bitorsion_atom3[m][num_bitorsion[m]] = atom3;
+      bitorsion_atom4[m][num_bitorsion[m]] = atom4;
+      bitorsion_atom5[m][num_bitorsion[m]] = atom5;
+      num_bitorsion[m]++;
+    }
+
+    if ((m = atom->map(atom4)) >= 0) {
+      if (num_bitorsion[m] == BITORSIONMAX)
+        error->one(FLERR,"Too many BIORSIONS for one atom");
+      bitorsion_type[m][num_bitorsion[m]] = itype;
+      bitorsion_atom1[m][num_bitorsion[m]] = atom1;
+      bitorsion_atom2[m][num_bitorsion[m]] = atom2;
+      bitorsion_atom3[m][num_bitorsion[m]] = atom3;
+      bitorsion_atom4[m][num_bitorsion[m]] = atom4;
+      bitorsion_atom5[m][num_bitorsion[m]] = atom5;
+      num_bitorsion[m]++;
+    }
+
+    if ((m = atom->map(atom5)) >= 0) {
+      if (num_bitorsion[m] == BITORSIONMAX)
+        error->one(FLERR,"Too many BIORSIONS for one atom");
+      bitorsion_type[m][num_bitorsion[m]] = itype;
+      bitorsion_atom1[m][num_bitorsion[m]] = atom1;
+      bitorsion_atom2[m][num_bitorsion[m]] = atom2;
+      bitorsion_atom3[m][num_bitorsion[m]] = atom3;
+      bitorsion_atom4[m][num_bitorsion[m]] = atom4;
+      bitorsion_atom5[m][num_bitorsion[m]] = atom5;
+      num_bitorsion[m]++;
+    }
+
+    buf = next + 1;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+bigint FixAmoebaBiTorsion::read_data_skip_lines(char * /*keyword*/)
+{
+  return nbitorsions;
+}
+
+/* ----------------------------------------------------------------------
+   write Mth header line to file
+   only called by proc 0
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::write_data_header(FILE *fp, int /*mth*/)
+{
+  fprintf(fp,BIGINT_FORMAT " bitorsions\n",nbitorsions);
+}
+
+/* ----------------------------------------------------------------------
+   return size I own for Mth data section
+   # of data sections = 1 for this fix
+  // nx = # of BiTorsions owned by my local atoms
+  //   only atom3 owns the BiTorsion in this context
+  // ny = 6 columns = type + 5 atom IDs
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::write_data_section_size(int /*mth*/, int &nx, int &ny)
+{
+  int i,m;
+
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+
+  nx = 0;
+  for (i = 0; i < nlocal; i++)
+    for (m = 0; m < num_bitorsion[i]; m++)
+      if (bitorsion_atom3[i][m] == tag[i]) nx++;
+
+  ny = 6;
+}
+
+/* ----------------------------------------------------------------------
+   pack values for Mth data section into 2d buf
+   buf allocated by caller as owned BiTorsions by 6
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::write_data_section_pack(int /*mth*/, double **buf)
+{
+  int i,m;
+
+  // 1st column = BiTorsion type
+  // 2nd-6th columns = 5 atom IDs
+
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+
+  int n = 0;
+  for (i = 0; i < nlocal; i++) {
+    for (m = 0; m < num_bitorsion[i]; m++) {
+      if (bitorsion_atom3[i][m] != tag[i]) continue;
+      buf[n][0] = ubuf(bitorsion_type[i][m]).d;
+      buf[n][1] = ubuf(bitorsion_atom1[i][m]).d;
+      buf[n][2] = ubuf(bitorsion_atom2[i][m]).d;
+      buf[n][3] = ubuf(bitorsion_atom3[i][m]).d;
+      buf[n][4] = ubuf(bitorsion_atom4[i][m]).d;
+      buf[n][5] = ubuf(bitorsion_atom5[i][m]).d;
+      n++;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   write section keyword for Mth data section to file
+   use Molecules or Charges if that is only field, else use fix ID
+   only called by proc 0
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::write_data_section_keyword(int /*mth*/, FILE *fp)
+{
+  fprintf(fp,"\nBiTorsions\n\n");
+}
+
+/* ----------------------------------------------------------------------
+   write N lines from buf to file
+   convert buf fields to int or double depending on styles
+   index can be used to prepend global numbering
+   only called by proc 0
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::write_data_section(int /*mth*/, FILE *fp,
+                                  int n, double **buf, int index)
+{
+  for (int i = 0; i < n; i++)
+    fprintf(fp,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT
+            " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT "\n",
+            index+i,(int) ubuf(buf[i][0]).i,(tagint) ubuf(buf[i][1]).i,
+            (tagint) ubuf(buf[i][2]).i,(tagint) ubuf(buf[i][3]).i,
+            (tagint) ubuf(buf[i][4]).i,(tagint) ubuf(buf[i][5]).i);
+}
+
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+// methods for restart and communication
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+
+/* ----------------------------------------------------------------------
+   pack entire state of Fix into one write
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::write_restart(FILE *fp)
+{
+  if (comm->me == 0) {
+    int size = sizeof(bigint);
+    fwrite(&size,sizeof(int),1,fp);
+    fwrite(&nbitorsions,sizeof(bigint),1,fp);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   use state info from restart file to restart the Fix
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::restart(char *buf)
+{
+  nbitorsions = *((bigint *) buf);
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based arrays for restart file
+------------------------------------------------------------------------- */
+
+int FixAmoebaBiTorsion::pack_restart(int i, double *buf)
+{
+  int n = 1;
+  for (int m = 0; m < num_bitorsion[i]; m++) {
+    buf[n++] = ubuf(MAX(bitorsion_type[i][m],-bitorsion_type[i][m])).d;
+    buf[n++] = ubuf(bitorsion_atom1[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom2[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom3[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom4[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom5[i][m]).d;
+  }
+  buf[0] = n;
+
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values from atom->extra array to restart the fix
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::unpack_restart(int nlocal, int nth)
+{
+  double **extra = atom->extra;
+
+  // skip to Nth set of extra values
+  // unpack the Nth first values this way because other fixes pack them
+
+   int n = 0;
+   for (int i = 0; i < nth; i++) n += static_cast<int> (extra[nlocal][n]);
+
+   int count = static_cast<int> (extra[nlocal][n++]);
+   num_bitorsion[nlocal] = (count-1)/6;
+
+   for (int m = 0; m < num_bitorsion[nlocal]; m++) {
+     bitorsion_type[nlocal][m] = (int) ubuf(extra[nlocal][n++]).i;
+     bitorsion_atom1[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     bitorsion_atom2[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     bitorsion_atom3[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     bitorsion_atom4[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     bitorsion_atom5[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+   }
+}
+
+/* ----------------------------------------------------------------------
+   maxsize of any atom's restart data
+------------------------------------------------------------------------- */
+
+int FixAmoebaBiTorsion::maxsize_restart()
+{
+  return 1 + BITORSIONMAX*6;
+}
+
+/* ----------------------------------------------------------------------
+   size of atom nlocal's restart data
+------------------------------------------------------------------------- */
+
+int FixAmoebaBiTorsion::size_restart(int nlocal)
+{
+  return 1 + num_bitorsion[nlocal]*6;
+}
+
+/* ----------------------------------------------------------------------
+   allocate atom-based array
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::grow_arrays(int nmax)
+{
+  num_bitorsion = memory->grow(num_bitorsion,nmax,"cmap:num_bitorsion");
+  bitorsion_type = memory->grow(bitorsion_type,nmax,BITORSIONMAX,
+                                "cmap:bitorsion_type");
+  bitorsion_atom1 = memory->grow(bitorsion_atom1,nmax,BITORSIONMAX,
+                                 "cmap:bitorsion_atom1");
+  bitorsion_atom2 = memory->grow(bitorsion_atom2,nmax,BITORSIONMAX,
+                                 "cmap:bitorsion_atom2");
+  bitorsion_atom3 = memory->grow(bitorsion_atom3,nmax,BITORSIONMAX,
+                                 "cmap:bitorsion_atom3");
+  bitorsion_atom4 = memory->grow(bitorsion_atom4,nmax,BITORSIONMAX,
+                                 "cmap:bitorsion_atom4");
+  bitorsion_atom5 = memory->grow(bitorsion_atom5,nmax,BITORSIONMAX,
+                                 "cmap:bitorsion_atom5");
+
+  // must initialize num_bitorsion to 0 for added atoms
+  // may never be set for some atoms when data file is read
+
+  for (int i = nmax_previous; i < nmax; i++) num_bitorsion[i] = 0;
+  nmax_previous = nmax;
+}
+
+/* ----------------------------------------------------------------------
+   copy values within local atom-based array
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::copy_arrays(int i, int j, int /*delflag*/)
+{
+  num_bitorsion[j] = num_bitorsion[i];
+
+  for (int k = 0; k < num_bitorsion[j]; k++) {
+    bitorsion_type[j][k] = bitorsion_type[i][k];
+    bitorsion_atom1[j][k] = bitorsion_atom1[i][k];
+    bitorsion_atom2[j][k] = bitorsion_atom2[i][k];
+    bitorsion_atom3[j][k] = bitorsion_atom3[i][k];
+    bitorsion_atom4[j][k] = bitorsion_atom4[i][k];
+    bitorsion_atom5[j][k] = bitorsion_atom5[i][k];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   initialize one atom's array values, called when atom is created
+------------------------------------------------------------------------- */
+
+void FixAmoebaBiTorsion::set_arrays(int i)
+{
+  num_bitorsion[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   pack values for border communication at re-neighboring
+------------------------------------------------------------------------- */
+
+int FixAmoebaBiTorsion::pack_border(int n, int *list, double *buf)
+{
+  int i, j, k;
+
+  int **nspecial = atom->nspecial;
+  tagint **special = atom->special;
+
+  int m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = ubuf(nspecial[j][0]).d;
+    for (k = 0; k < nspecial[j][0]; k++)
+      buf[m++] = ubuf(special[j][k]).d;
+  }
+
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values for border communication at re-neighboring
+------------------------------------------------------------------------- */
+
+int FixAmoebaBiTorsion::unpack_border(int n, int first, double *buf)
+{
+  int i, k, last;
+
+  int **nspecial = atom->nspecial;
+  tagint **special = atom->special;
+
+  int m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    nspecial[i][0] = (int) ubuf(buf[m++]).i;
+    for (k = 0; k < nspecial[i][0]; k++)
+      special[i][k] = (tagint) ubuf(buf[m++]).i;
+  }
+
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based array for exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixAmoebaBiTorsion::pack_exchange(int i, double *buf)
+{
+  int n = 0;
+  buf[n++] = ubuf(num_bitorsion[i]).d;
+  for (int m = 0; m < num_bitorsion[i]; m++) {
+    buf[n++] = ubuf(bitorsion_type[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom1[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom2[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom3[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom4[i][m]).d;
+    buf[n++] = ubuf(bitorsion_atom5[i][m]).d;
+  }
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values in local atom-based array from exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixAmoebaBiTorsion::unpack_exchange(int nlocal, double *buf)
+{
+  int n = 0;
+  num_bitorsion[nlocal] = (int) ubuf(buf[n++]).i;
+  for (int m = 0; m < num_bitorsion[nlocal]; m++) {
+    bitorsion_type[nlocal][m] = (int) ubuf(buf[n++]).i;
+    bitorsion_atom1[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    bitorsion_atom2[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    bitorsion_atom3[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    bitorsion_atom4[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    bitorsion_atom5[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+  }
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based arrays
+------------------------------------------------------------------------- */
+
+double FixAmoebaBiTorsion::memory_usage()
+{
+  int nmax = atom->nmax;
+  double bytes = (double)nmax * sizeof(int);              // num_bitorsion
+  bytes += (double)nmax*BITORSIONMAX * sizeof(int);       // bitorsion_type
+  bytes += (double)5*nmax*BITORSIONMAX * sizeof(int);     // bitorsion_atom 12345
+  bytes += (double)6*max_bitorsion_list * sizeof(int);    // bitorsion_list
+  return bytes;
+}
diff --git a/src/AMOEBA/fix_amoeba_bitorsion.h b/src/AMOEBA/fix_amoeba_bitorsion.h
new file mode 100644
index 0000000000..f9d1da3b52
--- /dev/null
+++ b/src/AMOEBA/fix_amoeba_bitorsion.h
@@ -0,0 +1,126 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(amoeba/bitorsion,FixAmoebaBiTorsion);
+// clang-format on
+#else
+
+#ifndef LMP_FIX_AMOEBA_BITORSION_H
+#define LMP_FIX_AMOEBA_BITORSION_H
+
+#include "fix.h"
+namespace LAMMPS_NS {
+
+class FixAmoebaBiTorsion : public Fix {
+ public:
+  FixAmoebaBiTorsion(class LAMMPS *, int, char **);
+  ~FixAmoebaBiTorsion() override;
+  int setmask() override;
+  void init() override;
+  void setup(int) override;
+  void setup_pre_neighbor() override;
+  void setup_pre_reverse(int, int) override;
+  void min_setup(int) override;
+  void pre_neighbor() override;
+  void pre_reverse(int, int) override;
+  void post_force(int) override;
+  void post_force_respa(int, int, int) override;
+  void min_post_force(int) override;
+  double compute_scalar() override;
+
+  void read_data_header(char *) override;
+  void read_data_section(char *, int, char *, tagint) override;
+  bigint read_data_skip_lines(char *) override;
+  void write_data_header(FILE *, int) override;
+  void write_data_section_size(int, int &, int &) override;
+  void write_data_section_pack(int, double **) override;
+  void write_data_section_keyword(int, FILE *) override;
+  void write_data_section(int, FILE *, int, double **, int) override;
+
+  void write_restart(FILE *) override;
+  void restart(char *) override;
+  int pack_restart(int, double *) override;
+  void unpack_restart(int, int) override;
+  int size_restart(int) override;
+  int maxsize_restart() override;
+
+  void grow_arrays(int) override;
+  void copy_arrays(int, int, int) override;
+  void set_arrays(int) override;
+  int pack_border(int, int *, double *) override;
+  int unpack_border(int, int, double *) override;
+  int pack_exchange(int, double *) override;
+  int unpack_exchange(int, double *) override;
+
+  double memory_usage() override;
+
+ private:
+  int nprocs, me;
+  int eflag_caller;
+  int ilevel_respa;
+  int disable;
+  bigint nbitorsions;    // total count of all bitorsions in system
+  double ebitorsion;
+  double onefifth;
+
+  // per-atom data for bitorsions stored with each owned atom
+
+  int *num_bitorsion;
+  int **bitorsion_type;
+  tagint **bitorsion_atom1, **bitorsion_atom2, **bitorsion_atom3;
+  tagint **bitorsion_atom4, **bitorsion_atom5;
+
+  // previous max atoms on this proc before grow() is called
+
+  int nmax_previous;
+
+  // list of all bitorsions to compute on this proc
+
+  int nbitorsion_list;
+  int max_bitorsion_list;
+  int **bitorsion_list;
+
+  // BiTorsion grid and spline data
+
+  int nbitypes;
+  int *nxgrid, *nygrid;
+  double **ttx, **tty, **tbf;
+  double **tbx, **tby, **tbxy;
+
+  // data from PairAmoeba
+
+  class Pair *pair;
+  int *amtype, *atomic_num;
+
+  // local methods
+
+  void read_grid_data(char *);
+  void create_splines();
+  void nspline(int, double *, double *, double *, double *, double *, double *, double *, double *,
+               double *);
+  void cspline(int, double *, double *, double *, double *, double *, double *, double *, double *,
+               double *, double *);
+  void cytsy(int, double *, double *, double *, double *, double *, int &);
+  void cytsyp(int, double *, double *, double *, int &);
+  void cytsys(int, double *, double *, double *, double *, double *);
+
+  void chkttor(int, int, int, double &, double &, double &);
+  void bcuint1(double *, double *, double *, double *, double, double, double, double, double,
+               double, double &, double &, double &);
+  void bcucof(double *, double *, double *, double *, double, double, double[][4]);
+};
+}    // namespace LAMMPS_NS
+#endif
+#endif
diff --git a/src/AMOEBA/fix_amoeba_pitorsion.cpp b/src/AMOEBA/fix_amoeba_pitorsion.cpp
new file mode 100644
index 0000000000..d8d712cfcb
--- /dev/null
+++ b/src/AMOEBA/fix_amoeba_pitorsion.cpp
@@ -0,0 +1,1114 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_amoeba_pitorsion.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "pair.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+using namespace MathConst;
+
+#define PITORSIONMAX 6   // max # of PiTorsion terms stored by one atom
+#define LISTDELTA 8196
+#define LB_FACTOR 1.5
+
+/* ---------------------------------------------------------------------- */
+
+FixAmoebaPiTorsion::FixAmoebaPiTorsion(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg), num_pitorsion(nullptr), pitorsion_type(nullptr), pitorsion_atom1(nullptr),
+  pitorsion_atom2(nullptr), pitorsion_atom3(nullptr), pitorsion_atom4(nullptr), pitorsion_atom5(nullptr),
+  pitorsion_atom6(nullptr), pitorsion_list(nullptr)
+{
+  if (narg != 3) error->all(FLERR,"Illegal fix amoeba/pitorsion command");
+
+  // settings for this fix
+
+  restart_global = 1;
+  restart_peratom = 1;
+  energy_global_flag = energy_peratom_flag = 1;
+  virial_global_flag = virial_peratom_flag = 1;
+  thermo_energy = thermo_virial = 1;
+  centroidstressflag = CENTROID_NOTAVAIL;
+  peratom_freq = 1;
+  scalar_flag = 1;
+  global_freq = 1;
+  extscalar = 1;
+  extvector = 1;
+  wd_header = 1;
+  wd_section = 1;
+  respa_level_support = 1;
+  ilevel_respa = 0;
+
+  MPI_Comm_rank(world,&me);
+  MPI_Comm_size(world,&nprocs);
+
+  // perform initial allocation of atom-based arrays
+
+  num_pitorsion = nullptr;
+  pitorsion_type = nullptr;
+  pitorsion_atom1 = nullptr;
+  pitorsion_atom2 = nullptr;
+  pitorsion_atom3 = nullptr;
+  pitorsion_atom4 = nullptr;
+  pitorsion_atom5 = nullptr;
+  pitorsion_atom6 = nullptr;
+
+  // register with Atom class
+
+  nmax_previous = 0;
+  grow_arrays(atom->nmax);
+  atom->add_callback(Atom::GROW);
+  atom->add_callback(Atom::RESTART);
+
+  // list of all pitorsions to compute on this proc
+
+  npitorsion_list = 0;
+  max_pitorsion_list = 0;
+  pitorsion_list = nullptr;
+
+  // pitorsion coeff
+
+  kpit = nullptr;
+
+  // zero thermo energy
+
+  epitorsion = 0.0;
+}
+
+/* --------------------------------------------------------------------- */
+
+FixAmoebaPiTorsion::~FixAmoebaPiTorsion()
+{
+  // unregister callbacks to this fix from Atom class
+
+  atom->delete_callback(id,Atom::GROW);
+  atom->delete_callback(id,Atom::RESTART);
+
+  // per-atom data
+
+  memory->destroy(num_pitorsion);
+  memory->destroy(pitorsion_type);
+  memory->destroy(pitorsion_atom1);
+  memory->destroy(pitorsion_atom2);
+  memory->destroy(pitorsion_atom3);
+  memory->destroy(pitorsion_atom4);
+  memory->destroy(pitorsion_atom5);
+  memory->destroy(pitorsion_atom6);
+
+  // local list of bitorsions to compute
+
+  memory->destroy(pitorsion_list);
+
+  // coeff
+
+  memory->destroy(kpit);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixAmoebaPiTorsion::setmask()
+{
+  int mask = 0;
+  mask |= PRE_NEIGHBOR;
+  mask |= PRE_REVERSE;
+  mask |= POST_FORCE;
+  mask |= POST_FORCE_RESPA;
+  mask |= MIN_POST_FORCE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::init()
+{
+  if (utils::strmatch(update->integrate_style,"^respa")) {
+    ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
+    if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
+  }
+
+  // check if PairAmoeba or PairHippo disabled pitorsion terms
+
+  Pair *pair = nullptr;
+  pair = force->pair_match("amoeba",1,0);
+  if (!pair) pair = force->pair_match("hippo",1,0);
+
+  if (!pair) disable = 0;
+  else {
+    int tmp;
+    int flag = *((int *) pair->extract("pitorsion_flag",tmp));
+    disable = flag ? 0 : 1;
+  }
+
+  // constant
+
+  onesixth = 1.0/6.0;
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::setup(int vflag)
+{
+  pre_neighbor();
+
+  if (utils::strmatch(update->integrate_style,"^verlet"))
+    post_force(vflag);
+  else {
+    ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
+    post_force_respa(vflag,ilevel_respa,0);
+    ((Respa *) update->integrate)->copy_f_flevel(ilevel_respa);
+  }
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::setup_pre_neighbor()
+{
+  pre_neighbor();
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::setup_pre_reverse(int eflag, int vflag)
+{
+  pre_reverse(eflag,vflag);
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::min_setup(int vflag)
+{
+  pre_neighbor();
+  post_force(vflag);
+}
+
+/* ----------------------------------------------------------------------
+   create local list of pitorsions
+   if one or more atoms in pitorsion are on this proc,
+     this proc lists the pitorsion exactly once
+------------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::pre_neighbor()
+{
+  int i,m,atom1,atom2,atom3,atom4,atom5,atom6;
+
+  // guesstimate initial length of local pitorsion list
+  // if npitorsions was not set (due to read_restart, no read_data),
+  //   then list will grow by LISTDELTA chunks
+
+  if (max_pitorsion_list == 0) {
+    if (nprocs == 1) max_pitorsion_list = npitorsions;
+    else max_pitorsion_list =
+           static_cast<int> (LB_FACTOR*npitorsions/nprocs);
+    memory->create(pitorsion_list,max_pitorsion_list,7,
+                   "pitorsion:pitorsion_list");
+  }
+
+  int nlocal = atom->nlocal;
+  npitorsion_list = 0;
+
+  for (i = 0; i < nlocal; i++) {
+    for (m = 0; m < num_pitorsion[i]; m++) {
+      atom1 = atom->map(pitorsion_atom1[i][m]);
+      atom2 = atom->map(pitorsion_atom2[i][m]);
+      atom3 = atom->map(pitorsion_atom3[i][m]);
+      atom4 = atom->map(pitorsion_atom4[i][m]);
+      atom5 = atom->map(pitorsion_atom5[i][m]);
+      atom6 = atom->map(pitorsion_atom6[i][m]);
+
+      if (atom1 == -1 || atom2 == -1 || atom3 == -1 ||
+          atom4 == -1 || atom5 == -1 || atom6 == -1)
+        error->one(FLERR,"PiTorsion atoms {} {} {} {} {} {} missing on "
+                   "proc {} at step {}",
+                   pitorsion_atom1[i][m],pitorsion_atom2[i][m],
+                   pitorsion_atom3[i][m],pitorsion_atom4[i][m],
+                   pitorsion_atom5[i][m],pitorsion_atom6[i][m],
+                   me,update->ntimestep);
+      atom1 = domain->closest_image(i,atom1);
+      atom2 = domain->closest_image(i,atom2);
+      atom3 = domain->closest_image(i,atom3);
+      atom4 = domain->closest_image(i,atom4);
+      atom5 = domain->closest_image(i,atom5);
+      atom6 = domain->closest_image(i,atom6);
+
+      if (i <= atom1 && i <= atom2 && i <= atom3 &&
+          i <= atom4 && i <= atom5 && i <= atom6) {
+        if (npitorsion_list == max_pitorsion_list) {
+          max_pitorsion_list += LISTDELTA;
+          memory->grow(pitorsion_list,max_pitorsion_list,7,
+                       "pitorsion:pitorsion_list");
+        }
+        pitorsion_list[npitorsion_list][0] = atom1;
+        pitorsion_list[npitorsion_list][1] = atom2;
+        pitorsion_list[npitorsion_list][2] = atom3;
+        pitorsion_list[npitorsion_list][3] = atom4;
+        pitorsion_list[npitorsion_list][4] = atom5;
+        pitorsion_list[npitorsion_list][5] = atom6;
+        pitorsion_list[npitorsion_list][6] = pitorsion_type[i][m];
+        npitorsion_list++;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   store eflag, so can use it in post_force to tally per-atom energies
+------------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::pre_reverse(int eflag, int /*vflag*/)
+{
+  eflag_caller = eflag;
+}
+
+/* ----------------------------------------------------------------------
+   compute PiTorsion terms
+------------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::post_force(int vflag)
+{
+  if (disable) return;
+
+  int ia,ib,ic,id,ie,ig,ptype;
+  double e,dedphi,engfraction;
+  double xt,yt,zt,rt2;
+  double xu,yu,zu,ru2;
+  double xtu,ytu,ztu;
+  double rdc,rtru;
+  double v2,c2,s2;
+  double phi2,dphi2;
+  double sine,cosine;
+  double sine2,cosine2;
+  double xia,yia,zia;
+  double xib,yib,zib;
+  double xic,yic,zic;
+  double xid,yid,zid;
+  double xie,yie,zie;
+  double xig,yig,zig;
+  double xip,yip,zip;
+  double xiq,yiq,ziq;
+  double xad,yad,zad;
+  double xbd,ybd,zbd;
+  double xec,yec,zec;
+  double xgc,ygc,zgc;
+  double xcp,ycp,zcp;
+  double xdc,ydc,zdc;
+  double xqd,yqd,zqd;
+  double xdp,ydp,zdp;
+  double xqc,yqc,zqc;
+  double dedxt,dedyt,dedzt;
+  double dedxu,dedyu,dedzu;
+  double dedxia,dedyia,dedzia;
+  double dedxib,dedyib,dedzib;
+  double dedxic,dedyic,dedzic;
+  double dedxid,dedyid,dedzid;
+  double dedxie,dedyie,dedzie;
+  double dedxig,dedyig,dedzig;
+  double dedxip,dedyip,dedzip;
+  double dedxiq,dedyiq,dedziq;
+  double vxterm,vyterm,vzterm;
+
+  int nlist,list[6];
+  double v[6];
+
+  epitorsion = 0.0;
+  int eflag = eflag_caller;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int nlocal = atom->nlocal;
+
+  for (int n = 0; n < npitorsion_list; n++) {
+    ia = pitorsion_list[n][0];
+    ib = pitorsion_list[n][1];
+    ic = pitorsion_list[n][2];
+    id = pitorsion_list[n][3];
+    ie = pitorsion_list[n][4];
+    ig = pitorsion_list[n][5];
+    ptype = pitorsion_list[n][6];
+
+    // compute the value of the pi-system torsion angle
+
+    xia = x[ia][0];
+    yia = x[ia][1];
+    zia = x[ia][2];
+    xib = x[ib][0];
+    yib = x[ib][1];
+    zib = x[ib][2];
+    xic = x[ic][0];
+    yic = x[ic][1];
+    zic = x[ic][2];
+    xid = x[id][0];
+    yid = x[id][1];
+    zid = x[id][2];
+    xie = x[ie][0];
+    yie = x[ie][1];
+    zie = x[ie][2];
+    xig = x[ig][0];
+    yig = x[ig][1];
+    zig = x[ig][2];
+
+    xad = xia - xid;
+    yad = yia - yid;
+    zad = zia - zid;
+    xbd = xib - xid;
+    ybd = yib - yid;
+    zbd = zib - zid;
+    xec = xie - xic;
+    yec = yie - yic;
+    zec = zie - zic;
+    xgc = xig - xic;
+    ygc = yig - yic;
+    zgc = zig - zic;
+
+    xip = yad*zbd - ybd*zad + xic;
+    yip = zad*xbd - zbd*xad + yic;
+    zip = xad*ybd - xbd*yad + zic;
+    xiq = yec*zgc - ygc*zec + xid;
+    yiq = zec*xgc - zgc*xec + yid;
+    ziq = xec*ygc - xgc*yec + zid;
+    xcp = xic - xip;
+    ycp = yic - yip;
+    zcp = zic - zip;
+    xdc = xid - xic;
+    ydc = yid - yic;
+    zdc = zid - zic;
+    xqd = xiq - xid;
+    yqd = yiq - yid;
+    zqd = ziq - zid;
+
+    xt = ycp*zdc - ydc*zcp;
+    yt = zcp*xdc - zdc*xcp;
+    zt = xcp*ydc - xdc*ycp;
+    xu = ydc*zqd - yqd*zdc;
+    yu = zdc*xqd - zqd*xdc;
+    zu = xdc*yqd - xqd*ydc;
+    xtu = yt*zu - yu*zt;
+    ytu = zt*xu - zu*xt;
+    ztu = xt*yu - xu*yt;
+    rt2 = xt*xt + yt*yt + zt*zt;
+    ru2 = xu*xu + yu*yu + zu*zu;
+    rtru = sqrt(rt2*ru2);
+
+    if (rtru <= 0.0) continue;
+
+    rdc = sqrt(xdc*xdc + ydc*ydc + zdc*zdc);
+    cosine = (xt*xu + yt*yu + zt*zu) / rtru;
+    sine = (xdc*xtu + ydc*ytu + zdc*ztu) / (rdc*rtru);
+
+    // set the pi-system torsion parameters for this angle
+
+    v2 = kpit[ptype];
+    c2 = -1.0;
+    s2 = 0.0;
+
+    // compute the multiple angle trigonometry and the phase terms
+
+    cosine2 = cosine*cosine - sine*sine;
+    sine2 = 2.0 * cosine * sine;
+    phi2 = 1.0 + (cosine2*c2 + sine2*s2);
+    dphi2 = 2.0 * (cosine2*s2 - sine2*c2);
+
+    // calculate pi-system torsion energy and master chain rule term
+
+    e = v2 * phi2;
+    dedphi = v2 * dphi2;
+
+    // fraction of energy for each atom
+
+    engfraction = e * onesixth;
+
+    // chain rule terms for first derivative components
+
+    xdp = xid - xip;
+    ydp = yid - yip;
+    zdp = zid - zip;
+    xqc = xiq - xic;
+    yqc = yiq - yic;
+    zqc = ziq - zic;
+    dedxt = dedphi * (yt*zdc - ydc*zt) / (rt2*rdc);
+    dedyt = dedphi * (zt*xdc - zdc*xt) / (rt2*rdc);
+    dedzt = dedphi * (xt*ydc - xdc*yt) / (rt2*rdc);
+    dedxu = -dedphi * (yu*zdc - ydc*zu) / (ru2*rdc);
+    dedyu = -dedphi * (zu*xdc - zdc*xu) / (ru2*rdc);
+    dedzu = -dedphi * (xu*ydc - xdc*yu) / (ru2*rdc);
+
+    // compute first derivative components for pi-system angle
+
+    dedxip = zdc*dedyt - ydc*dedzt;
+    dedyip = xdc*dedzt - zdc*dedxt;
+    dedzip = ydc*dedxt - xdc*dedyt;
+    dedxic = ydp*dedzt - zdp*dedyt + zqd*dedyu - yqd*dedzu;
+    dedyic = zdp*dedxt - xdp*dedzt + xqd*dedzu - zqd*dedxu;
+    dedzic = xdp*dedyt - ydp*dedxt + yqd*dedxu - xqd*dedyu;
+    dedxid = zcp*dedyt - ycp*dedzt + yqc*dedzu - zqc*dedyu;
+    dedyid = xcp*dedzt - zcp*dedxt + zqc*dedxu - xqc*dedzu;
+    dedzid = ycp*dedxt - xcp*dedyt + xqc*dedyu - yqc*dedxu;
+    dedxiq = zdc*dedyu - ydc*dedzu;
+    dedyiq = xdc*dedzu - zdc*dedxu;
+    dedziq = ydc*dedxu - xdc*dedyu;
+
+    // compute first derivative components for individual atoms
+
+    dedxia = ybd*dedzip - zbd*dedyip;
+    dedyia = zbd*dedxip - xbd*dedzip;
+    dedzia = xbd*dedyip - ybd*dedxip;
+    dedxib = zad*dedyip - yad*dedzip;
+    dedyib = xad*dedzip - zad*dedxip;
+    dedzib = yad*dedxip - xad*dedyip;
+    dedxie = ygc*dedziq - zgc*dedyiq;
+    dedyie = zgc*dedxiq - xgc*dedziq;
+    dedzie = xgc*dedyiq - ygc*dedxiq;
+    dedxig = zec*dedyiq - yec*dedziq;
+    dedyig = xec*dedziq - zec*dedxiq;
+    dedzig = yec*dedxiq - xec*dedyiq;
+    dedxic = dedxic + dedxip - dedxie - dedxig;
+    dedyic = dedyic + dedyip - dedyie - dedyig;
+    dedzic = dedzic + dedzip - dedzie - dedzig;
+    dedxid = dedxid + dedxiq - dedxia - dedxib;
+    dedyid = dedyid + dedyiq - dedyia - dedyib;
+    dedzid = dedzid + dedziq - dedzia - dedzib;
+
+    // forces and energy
+
+    if (ia < nlocal) {
+      epitorsion += engfraction;
+      f[ia][0] -= dedxia;
+      f[ia][1] -= dedyia;
+      f[ia][2] -= dedzia;
+    }
+
+    if (ib < nlocal) {
+      epitorsion += engfraction;
+      f[ib][0] -= dedxib;
+      f[ib][1] -= dedyib;
+      f[ib][2] -= dedzib;
+    }
+
+    if (ic < nlocal) {
+      epitorsion += engfraction;
+      f[ic][0] -= dedxic;
+      f[ic][1] -= dedyic;
+      f[ic][2] -= dedzic;
+    }
+
+    if (id < nlocal) {
+      epitorsion += engfraction;
+      f[id][0] -= dedxid;
+      f[id][1] -= dedyid;
+      f[id][2] -= dedzid;
+    }
+
+    if (ie < nlocal) {
+      epitorsion += engfraction;
+      f[ie][0] -= dedxie;
+      f[ie][1] -= dedyie;
+      f[ie][2] -= dedzie;
+    }
+
+    if (ig < nlocal) {
+      epitorsion += engfraction;
+      f[ig][0] -= dedxig;
+      f[ig][1] -= dedyig;
+      f[ig][2] -= dedzig;
+    }
+
+    // virial tensor components
+
+    if (evflag) {
+      nlist = 0;
+      if (ia < nlocal) list[nlist++] = ia;
+      if (ib < nlocal) list[nlist++] = ib;
+      if (ic < nlocal) list[nlist++] = ic;
+      if (id < nlocal) list[nlist++] = id;
+      if (ie < nlocal) list[nlist++] = ie;
+      if (ig < nlocal) list[nlist++] = ig;
+
+      vxterm = dedxid + dedxia + dedxib;
+      vyterm = dedyid + dedyia + dedyib;
+      vzterm = dedzid + dedzia + dedzib;
+      v[0] = -xdc*vxterm - xcp*dedxip + xqd*dedxiq;
+      v[1] = -ydc*vyterm - ycp*dedyip + yqd*dedyiq;
+      v[2] = -zdc*vzterm - zcp*dedzip + zqd*dedziq;
+      v[3] = -ydc*vxterm - ycp*dedxip + yqd*dedxiq;
+      v[4] = -zdc*vxterm - zcp*dedxip + zqd*dedxiq;
+      v[5] = -zdc*vyterm - zcp*dedyip + zqd*dedyiq;
+
+      ev_tally(nlist,list,6.0,e,v);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::post_force_respa(int vflag, int ilevel, int /*iloop*/)
+{
+  if (ilevel == ilevel_respa) post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::min_post_force(int vflag)
+{
+  post_force(vflag);
+}
+
+/* ----------------------------------------------------------------------
+   energy of PiTorsion term
+------------------------------------------------------------------------- */
+
+double FixAmoebaPiTorsion::compute_scalar()
+{
+  double all;
+  MPI_Allreduce(&epitorsion,&all,1,MPI_DOUBLE,MPI_SUM,world);
+  return all;
+}
+
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+// methods to read and write data file
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+
+void FixAmoebaPiTorsion::read_data_header(char *line)
+{
+  if (strstr(line,"pitorsions")) {
+    sscanf(line,BIGINT_FORMAT,&npitorsions);
+  } else if (strstr(line,"pitorsion types")) {
+    sscanf(line,"%d",&npitorsion_types);
+  } else error->all(FLERR,
+                    "Invalid read data header line for amoeba/fix pitorsion");
+}
+
+/* ----------------------------------------------------------------------
+   unpack N lines in buf from section of data file labeled by keyword
+   id_offset is applied to atomID fields if multiple data files are read
+------------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::read_data_section(char *keyword, int n, char *buf, tagint id_offset)
+{
+  int which = -1;
+
+  if (strstr(keyword,"PiTorsions")) {
+    sscanf(keyword,BIGINT_FORMAT,&npitorsions);
+    which = 0;
+  } else if (strstr(keyword,"PiTorsion Coeffs")) {
+    sscanf(keyword,"%d",&npitorsion_types);
+    which = 1;
+  } else error->all(FLERR,"Invalid read data section for fix amoeba/pitorsion");
+
+  // loop over lines of PiTorsion Coeffs
+  // tokenize the line into values
+  // initialize kpit vector
+
+  if (which == 1) {
+    int itype;
+    double value;
+    char *next;
+
+    memory->create(kpit,npitorsion_types+1,"pitorsion:kpit");
+
+    for (int i = 0; i < n; i++) {
+      next = strchr(buf,'\n');
+      *next = '\0';
+      sscanf(buf,"%d %lg",&itype,&value);
+      if (itype <= 0 || itype > npitorsion_types)
+        error->all(FLERR,"Incorrect args for fix amoeba/pitorsion coeffs");
+      kpit[itype] = value;
+      buf = next + 1;
+    }
+  }
+
+  // loop over lines of PiTorsions
+  // tokenize the line into values
+  // each atom in the PiTorsion stores it
+
+  if (which == 0) {
+
+    int m,tmp,itype;
+    tagint atom1,atom2,atom3,atom4,atom5,atom6;
+    char *next;
+
+    next = strchr(buf,'\n');
+    *next = '\0';
+    int nwords = utils::count_words(utils::trim_comment(buf));
+    *next = '\n';
+
+    if (nwords != 8)
+      error->all(FLERR,"Incorrect {} format in data file",keyword);
+
+    for (int i = 0; i < n; i++) {
+      next = strchr(buf,'\n');
+      *next = '\0';
+      sscanf(buf,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
+             " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT,
+             &tmp,&itype,&atom1,&atom2,&atom3,&atom4,&atom5,&atom6);
+
+      atom1 += id_offset;
+      atom2 += id_offset;
+      atom3 += id_offset;
+      atom4 += id_offset;
+      atom5 += id_offset;
+      atom6 += id_offset;
+
+      if ((m = atom->map(atom1)) >= 0) {
+        if (num_pitorsion[m] == PITORSIONMAX)
+          error->one(FLERR,"Too many PiTorsions for one atom");
+        pitorsion_type[m][num_pitorsion[m]] = itype;
+        pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+        pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+        pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+        pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+        pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+        pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+        num_pitorsion[m]++;
+      }
+
+      if ((m = atom->map(atom2)) >= 0) {
+        if (num_pitorsion[m] == PITORSIONMAX)
+          error->one(FLERR,"Too many PiTorsions for one atom");
+        pitorsion_type[m][num_pitorsion[m]] = itype;
+        pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+        pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+        pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+        pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+        pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+        pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+        num_pitorsion[m]++;
+      }
+
+      if ((m = atom->map(atom3)) >= 0) {
+        if (num_pitorsion[m] == PITORSIONMAX)
+          error->one(FLERR,"Too many PiTorsions for one atom");
+        pitorsion_type[m][num_pitorsion[m]] = itype;
+        pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+        pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+        pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+        pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+        pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+        pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+        num_pitorsion[m]++;
+      }
+
+      if ((m = atom->map(atom4)) >= 0) {
+        if (num_pitorsion[m] == PITORSIONMAX)
+          error->one(FLERR,"Too many PiTorsions for one atom");
+        pitorsion_type[m][num_pitorsion[m]] = itype;
+        pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+        pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+        pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+        pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+        pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+        pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+        num_pitorsion[m]++;
+      }
+
+      if ((m = atom->map(atom5)) >= 0) {
+        if (num_pitorsion[m] == PITORSIONMAX)
+          error->one(FLERR,"Too many PiTorsions for one atom");
+        pitorsion_type[m][num_pitorsion[m]] = itype;
+        pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+        pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+        pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+        pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+        pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+        pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+        num_pitorsion[m]++;
+      }
+
+      if ((m = atom->map(atom6)) >= 0) {
+        if (num_pitorsion[m] == PITORSIONMAX)
+          error->one(FLERR,"Too many PiTorsions for one atom");
+        pitorsion_type[m][num_pitorsion[m]] = itype;
+        pitorsion_atom1[m][num_pitorsion[m]] = atom1;
+        pitorsion_atom2[m][num_pitorsion[m]] = atom2;
+        pitorsion_atom3[m][num_pitorsion[m]] = atom3;
+        pitorsion_atom4[m][num_pitorsion[m]] = atom4;
+        pitorsion_atom5[m][num_pitorsion[m]] = atom5;
+        pitorsion_atom6[m][num_pitorsion[m]] = atom6;
+        num_pitorsion[m]++;
+      }
+
+      buf = next + 1;
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+bigint FixAmoebaPiTorsion::read_data_skip_lines(char *keyword)
+{
+  if (strcmp(keyword,"PiTorsions") == 0) return npitorsions;
+  if (strcmp(keyword,"PiTorsion Coeffs") == 0) return (bigint) npitorsion_types;
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+   write Mth header line to file
+   only called by proc 0
+------------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::write_data_header(FILE *fp, int mth)
+{
+  if (mth == 0) fmt::print(fp,"{} pitorsions\n",npitorsions);
+  else if (mth == 1)
+    fmt::print(fp, "{} pitorsion types\n",npitorsion_types);
+}
+
+/* ----------------------------------------------------------------------
+   return size I own for Mth data section
+   # of data sections = 2 for this fix
+------------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::write_data_section_size(int mth, int &nx, int &ny)
+{
+  int i,m;
+
+  // PiTorsions section
+  // nx = # of PiTorsions owned by my local atoms
+  //   only atom3 owns the PiTorsion in this context
+  // ny = 7 columns = type + 6 atom IDs
+
+  if (mth == 0) {
+    tagint *tag = atom->tag;
+    int nlocal = atom->nlocal;
+
+    nx = 0;
+    for (i = 0; i < nlocal; i++)
+      for (m = 0; m < num_pitorsion[i]; m++)
+        if (pitorsion_atom3[i][m] == tag[i]) nx++;
+
+    ny = 7;
+
+  // PiTorsion Coeffs section
+  // nx = # of PiTorsion types
+  // ny = 2 columns = PiTorsion type + value
+  // only proc 0 returns a non-zero nx
+
+  } else if (mth == 1) {
+    if (me == 0) nx = npitorsion_types;
+    else nx = 0;
+    ny = 2;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack values for Mth data section into 2d buf
+   buf allocated by caller as owned PiTorsions by 7
+------------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::write_data_section_pack(int mth, double **buf)
+{
+  int i,m;
+
+  // PiTorsions section
+  // 1st column = PiTorsion type
+  // 2nd-7th columns = 6 atom IDs
+
+  if (mth == 0) {
+
+    tagint *tag = atom->tag;
+    int nlocal = atom->nlocal;
+
+    int n = 0;
+    for (i = 0; i < nlocal; i++) {
+      for (m = 0; m < num_pitorsion[i]; m++) {
+        if (pitorsion_atom3[i][m] != tag[i]) continue;
+        buf[n][0] = ubuf(pitorsion_type[i][m]).d;
+        buf[n][1] = ubuf(pitorsion_atom1[i][m]).d;
+        buf[n][2] = ubuf(pitorsion_atom2[i][m]).d;
+        buf[n][3] = ubuf(pitorsion_atom3[i][m]).d;
+        buf[n][4] = ubuf(pitorsion_atom4[i][m]).d;
+        buf[n][5] = ubuf(pitorsion_atom5[i][m]).d;
+        buf[n][6] = ubuf(pitorsion_atom6[i][m]).d;
+        n++;
+      }
+    }
+
+  // PiTorsion Coeffs section
+  // 1st column = pitorsion type
+  // 2nd column = value
+  // only proc 0 returns any data
+
+  } else if (mth == 1) {
+    if (me) return;
+
+    int n = 0;
+    for (i = 1; i <= npitorsion_types; i++) {
+      buf[n][0] = ubuf(i).d;
+      buf[n][1] = kpit[i];
+      n += 2;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   write section keyword for Mth data section to file
+   use Molecules or Charges if that is only field, else use fix ID
+   only called by proc 0
+------------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::write_data_section_keyword(int mth, FILE *fp)
+{
+  if (mth == 0) fprintf(fp,"\nPiTorsions\n\n");
+  else if (mth == 1) fprintf(fp,"\nPiTorsion Coeffs\n\n");
+}
+
+/* ----------------------------------------------------------------------
+   write N lines from buf to file
+   convert buf fields to int or double depending on styles
+   index can be used to prepend global numbering
+   only called by proc 0
+------------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::write_data_section(int mth, FILE *fp,
+                                      int n, double **buf, int index)
+{
+  // PiTorsions section
+
+  if (mth == 0) {
+    for (int i = 0; i < n; i++)
+      fprintf(fp,"%d %d " TAGINT_FORMAT " " TAGINT_FORMAT
+              " " TAGINT_FORMAT " " TAGINT_FORMAT " " TAGINT_FORMAT
+              " " TAGINT_FORMAT "\n",
+              index+i,(int) ubuf(buf[i][0]).i,(tagint) ubuf(buf[i][1]).i,
+              (tagint) ubuf(buf[i][2]).i,(tagint) ubuf(buf[i][3]).i,
+              (tagint) ubuf(buf[i][4]).i,(tagint) ubuf(buf[i][5]).i,
+              (tagint) ubuf(buf[i][6]).i);
+
+  // PiTorsion Coeffs section
+
+  } else if (mth == 1) {
+    for (int i = 0; i < n; i++)
+      fprintf(fp,"%d %g\n",(int) ubuf(buf[i][0]).i,buf[i][1]);
+  }
+}
+
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+// methods for restart and communication
+// ----------------------------------------------------------------------
+// ----------------------------------------------------------------------
+
+/* ----------------------------------------------------------------------
+   pack entire state of Fix into one write
+------------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::write_restart(FILE *fp)
+{
+  if (comm->me == 0) {
+    int size = sizeof(bigint);
+    fwrite(&size,sizeof(int),1,fp);
+    fwrite(&npitorsions,sizeof(bigint),1,fp);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   use state info from restart file to restart the Fix
+------------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::restart(char *buf)
+{
+  npitorsions = *((bigint *) buf);
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based arrays for restart file
+------------------------------------------------------------------------- */
+
+int FixAmoebaPiTorsion::pack_restart(int i, double *buf)
+{
+  int n = 1;
+  for (int m = 0; m < num_pitorsion[i]; m++) {
+    buf[n++] = ubuf(MAX(pitorsion_type[i][m],-pitorsion_type[i][m])).d;
+    buf[n++] = ubuf(pitorsion_atom1[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom2[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom3[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom4[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom5[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom6[i][m]).d;
+  }
+  buf[0] = n;
+
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values from atom->extra array to restart the fix
+------------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::unpack_restart(int nlocal, int nth)
+{
+  double **extra = atom->extra;
+
+  // skip to Nth set of extra values
+  // unpack the Nth first values this way because other fixes pack them
+
+   int n = 0;
+   for (int i = 0; i < nth; i++) n += static_cast<int> (extra[nlocal][n]);
+
+   int count = static_cast<int> (extra[nlocal][n++]);
+   num_pitorsion[nlocal] = (count-1)/7;
+
+   for (int m = 0; m < num_pitorsion[nlocal]; m++) {
+     pitorsion_type[nlocal][m] = (int) ubuf(extra[nlocal][n++]).i;
+     pitorsion_atom1[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     pitorsion_atom2[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     pitorsion_atom3[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     pitorsion_atom4[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     pitorsion_atom5[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+     pitorsion_atom6[nlocal][m] = (tagint) ubuf(extra[nlocal][n++]).i;
+   }
+}
+
+/* ----------------------------------------------------------------------
+   maxsize of any atom's restart data
+------------------------------------------------------------------------- */
+
+int FixAmoebaPiTorsion::maxsize_restart()
+{
+  return 1 + PITORSIONMAX*6;
+}
+
+/* ----------------------------------------------------------------------
+   size of atom nlocal's restart data
+------------------------------------------------------------------------- */
+
+int FixAmoebaPiTorsion::size_restart(int nlocal)
+{
+  return 1 + num_pitorsion[nlocal]*7;
+}
+
+/* ----------------------------------------------------------------------
+   allocate atom-based arrays
+------------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::grow_arrays(int nmax)
+{
+  num_pitorsion = memory->grow(num_pitorsion,nmax,"pitorsion:num_pitorsion");
+  pitorsion_type = memory->grow(pitorsion_type,nmax,PITORSIONMAX,
+                                "pitorsion:pitorsion_type");
+  pitorsion_atom1 = memory->grow(pitorsion_atom1,nmax,PITORSIONMAX,
+                                 "pitorsion:pitorsion_atom1");
+  pitorsion_atom2 = memory->grow(pitorsion_atom2,nmax,PITORSIONMAX,
+                                 "pitorsion:pitorsion_atom2");
+  pitorsion_atom3 = memory->grow(pitorsion_atom3,nmax,PITORSIONMAX,
+                                 "pitorsion:pitorsion_atom3");
+  pitorsion_atom4 = memory->grow(pitorsion_atom4,nmax,PITORSIONMAX,
+                                 "pitorsion:pitorsion_atom4");
+  pitorsion_atom5 = memory->grow(pitorsion_atom5,nmax,PITORSIONMAX,
+                                 "pitorsion:pitorsion_atom5");
+  pitorsion_atom6 = memory->grow(pitorsion_atom6,nmax,PITORSIONMAX,
+                                 "pitorsion:pitorsion_atom6");
+
+  // initialize num_pitorion to 0 for added atoms
+  // may never be set for some atoms when data file is read
+
+  for (int i = nmax_previous; i < nmax; i++) num_pitorsion[i] = 0;
+  nmax_previous = nmax;
+}
+
+/* ----------------------------------------------------------------------
+   copy values within local atom-based array
+------------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::copy_arrays(int i, int j, int /*delflag*/)
+{
+  num_pitorsion[j] = num_pitorsion[i];
+
+  for (int k = 0; k < num_pitorsion[j]; k++) {
+    pitorsion_type[j][k] = pitorsion_type[i][k];
+    pitorsion_atom1[j][k] = pitorsion_atom1[i][k];
+    pitorsion_atom2[j][k] = pitorsion_atom2[i][k];
+    pitorsion_atom3[j][k] = pitorsion_atom3[i][k];
+    pitorsion_atom4[j][k] = pitorsion_atom4[i][k];
+    pitorsion_atom5[j][k] = pitorsion_atom5[i][k];
+    pitorsion_atom6[j][k] = pitorsion_atom6[i][k];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   initialize one atom's array values, called when atom is created
+------------------------------------------------------------------------- */
+
+void FixAmoebaPiTorsion::set_arrays(int i)
+{
+  num_pitorsion[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based array for exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixAmoebaPiTorsion::pack_exchange(int i, double *buf)
+{
+  int n = 0;
+  buf[n++] = ubuf(num_pitorsion[i]).d;
+  for (int m = 0; m < num_pitorsion[i]; m++) {
+    buf[n++] = ubuf(pitorsion_type[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom1[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom2[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom3[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom4[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom5[i][m]).d;
+    buf[n++] = ubuf(pitorsion_atom6[i][m]).d;
+  }
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values in local atom-based array from exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixAmoebaPiTorsion::unpack_exchange(int nlocal, double *buf)
+{
+  int n = 0;
+  num_pitorsion[nlocal] = (int) ubuf(buf[n++]).i;
+  for (int m = 0; m < num_pitorsion[nlocal]; m++) {
+    pitorsion_type[nlocal][m] = (int) ubuf(buf[n++]).i;
+    pitorsion_atom1[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    pitorsion_atom2[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    pitorsion_atom3[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    pitorsion_atom4[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    pitorsion_atom5[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+    pitorsion_atom6[nlocal][m] = (tagint) ubuf(buf[n++]).i;
+  }
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based arrays
+------------------------------------------------------------------------- */
+
+double FixAmoebaPiTorsion::memory_usage()
+{
+  int nmax = atom->nmax;
+  double bytes = (double)nmax * sizeof(int);             // num_pitorsion
+  bytes += (double)nmax*PITORSIONMAX * sizeof(int);      // pitorsion_type
+  bytes += (double)6*nmax*PITORSIONMAX * sizeof(int);    // pitorsion_atom 123456
+  bytes += (double)7*max_pitorsion_list * sizeof(int);   // pitorsion_list
+  return bytes;
+}
diff --git a/src/AMOEBA/fix_amoeba_pitorsion.h b/src/AMOEBA/fix_amoeba_pitorsion.h
new file mode 100644
index 0000000000..6f78cbe34c
--- /dev/null
+++ b/src/AMOEBA/fix_amoeba_pitorsion.h
@@ -0,0 +1,98 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(amoeba/pitorsion,FixAmoebaPiTorsion);
+// clang-format on
+#else
+
+#ifndef LMP_FIX_AMOEBA_PITORSION_H
+#define LMP_FIX_AMOEBA_PITORSION_H
+
+#include "fix.h"
+namespace LAMMPS_NS {
+
+class FixAmoebaPiTorsion : public Fix {
+ public:
+  FixAmoebaPiTorsion(class LAMMPS *, int, char **);
+  ~FixAmoebaPiTorsion() override;
+  int setmask() override;
+  void init() override;
+  void setup(int) override;
+  void setup_pre_neighbor() override;
+  void setup_pre_reverse(int, int) override;
+  void min_setup(int) override;
+  void pre_neighbor() override;
+  void pre_reverse(int, int) override;
+  void post_force(int) override;
+  void post_force_respa(int, int, int) override;
+  void min_post_force(int) override;
+  double compute_scalar() override;
+
+  void read_data_header(char *) override;
+  void read_data_section(char *, int, char *, tagint) override;
+  bigint read_data_skip_lines(char *) override;
+  void write_data_header(FILE *, int) override;
+  void write_data_section_size(int, int &, int &) override;
+  void write_data_section_pack(int, double **) override;
+  void write_data_section_keyword(int, FILE *) override;
+  void write_data_section(int, FILE *, int, double **, int) override;
+
+  void write_restart(FILE *) override;
+  void restart(char *) override;
+  int pack_restart(int, double *) override;
+  void unpack_restart(int, int) override;
+  int size_restart(int) override;
+  int maxsize_restart() override;
+
+  void grow_arrays(int) override;
+  void copy_arrays(int, int, int) override;
+  void set_arrays(int) override;
+  int pack_exchange(int, double *) override;
+  int unpack_exchange(int, double *) override;
+
+  double memory_usage() override;
+
+ private:
+  int nprocs, me;
+  int eflag_caller;
+  int ilevel_respa;
+  int disable;
+  bigint npitorsions;
+  int npitorsion_types;
+  double epitorsion;
+  double onesixth;
+
+  double *kpit;
+
+  // per-atom data for pitorsions stored with each owned atom
+
+  int *num_pitorsion;
+  int **pitorsion_type;
+  tagint **pitorsion_atom1, **pitorsion_atom2, **pitorsion_atom3;
+  tagint **pitorsion_atom4, **pitorsion_atom5, **pitorsion_atom6;
+
+  // previous max atoms on this proc before grow() is called
+
+  int nmax_previous;
+
+  // list of all pitorsions to compute on this proc
+
+  int npitorsion_list;
+  int max_pitorsion_list;
+  int **pitorsion_list;
+};
+}    // namespace LAMMPS_NS
+#endif
+#endif
diff --git a/src/AMOEBA/improper_amoeba.cpp b/src/AMOEBA/improper_amoeba.cpp
new file mode 100644
index 0000000000..93e07f662f
--- /dev/null
+++ b/src/AMOEBA/improper_amoeba.cpp
@@ -0,0 +1,338 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "improper_amoeba.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "pair.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define TOLERANCE 0.05
+#define SMALL     0.001
+
+/* ---------------------------------------------------------------------- */
+
+ImproperAmoeba::ImproperAmoeba(LAMMPS *lmp) : Improper(lmp)
+{
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ImproperAmoeba::~ImproperAmoeba()
+{
+  if (allocated && !copymode) {
+    memory->destroy(setflag);
+    memory->destroy(k);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperAmoeba::compute(int eflag, int vflag)
+{
+  if (disable) return;
+
+  int ia,ib,ic,id,n,type;
+  double xia,yia,zia,xib,yib,zib,xic,yic,zic,xid,yid,zid;
+  double xab,yab,zab,xcb,ycb,zcb,xdb,ydb,zdb,xad,yad,zad,xcd,ycd,zcd;
+  double rad2,rcd2,rdb2,dot,cc,ee;
+  double sine,angle;
+  double dt,dt2,dt3,dt4,e;
+  double deddt,sign,dedcos,term;
+  double dccdxia,dccdyia,dccdzia,dccdxic,dccdyic,dccdzic;
+  double dccdxid,dccdyid,dccdzid;
+  double deedxia,deedyia,deedzia,deedxic,deedyic,deedzic;
+  double deedxid,deedyid,deedzid;
+  double fa[3],fb[3],fc[3],fd[3];
+
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **improperlist = neighbor->improperlist;
+  int nimproperlist = neighbor->nimproperlist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  // conversion factors for radians to degrees and vice versa
+
+  double rad2degree = 180.0/MY_PI;
+  double eprefactor = 1.0 / (rad2degree*rad2degree);
+  double fprefactor = 1.0 / rad2degree;
+
+  for (n = 0; n < nimproperlist; n++) {
+
+    // in Tinker code, atom1 = D, atom2 = B, atom3 = A, atom4 = C
+    // for Alligner angle:
+    //   atoms A,C,D form a plane, B is out-of-plane
+    //   angle is between plane and the vector from D to B
+
+    id = improperlist[n][0];
+    ib = improperlist[n][1];
+    ia = improperlist[n][2];
+    ic = improperlist[n][3];
+    type = improperlist[n][4];
+
+    // coordinates of the atoms at trigonal center
+
+    xia = x[ia][0];
+    yia = x[ia][1];
+    zia = x[ia][2];
+    xib = x[ib][0];
+    yib = x[ib][1];
+    zib = x[ib][2];
+    xic = x[ic][0];
+    yic = x[ic][1];
+    zic = x[ic][2];
+    xid = x[id][0];
+    yid = x[id][1];
+    zid = x[id][2];
+
+    // compute the out-of-plane bending angle
+
+    xab = xia - xib;
+    yab = yia - yib;
+    zab = zia - zib;
+    xcb = xic - xib;
+    ycb = yic - yib;
+    zcb = zic - zib;
+    xdb = xid - xib;
+    ydb = yid - yib;
+    zdb = zid - zib;
+    xad = xia - xid;
+    yad = yia - yid;
+    zad = zia - zid;
+    xcd = xic - xid;
+    ycd = yic - yid;
+    zcd = zic - zid;
+
+    // Allinger angle between A-C-D plane and D-B vector for D-B < AC
+
+    rad2 = xad*xad + yad*yad + zad*zad;
+    rcd2 = xcd*xcd + ycd*ycd + zcd*zcd;
+    dot = xad*xcd + yad*ycd + zad*zcd;
+    cc = rad2*rcd2 - dot*dot;
+
+    // find the out-of-plane angle bending energy
+
+    ee = xdb*(yab*zcb-zab*ycb) + ydb*(zab*xcb-xab*zcb) + zdb*(xab*ycb-yab*xcb);
+    rdb2 = xdb*xdb + ydb*ydb + zdb*zdb;
+    if (rdb2 == 0.0 || cc == 0.0) continue;
+
+    sine = fabs(ee) / sqrt(cc*rdb2);
+    sine = MIN(1.0,sine);
+
+    // angle needs to be in degrees for Tinker formulas
+    // b/c opbend_3456 coeffs are in mixed units
+
+    angle = rad2degree * asin(sine);
+    dt = angle;
+    dt2 = dt * dt;
+    dt3 = dt2 * dt;
+    dt4 = dt2 * dt2;
+    e = eprefactor * k[type] * dt2 *
+      (1.0 + opbend_cubic*dt + opbend_quartic*dt2 +
+       opbend_pentic*dt3 + opbend_sextic*dt4);
+
+    deddt = fprefactor * k[type] * dt *
+      (2.0 + 3.0*opbend_cubic*dt + 4.0*opbend_quartic*dt2 +
+       5.0*opbend_pentic*dt3 + 6.0*opbend_sextic*dt4);
+    sign = (ee >= 0.0) ? 1.0 : -1.0;
+    dedcos = -deddt * sign / sqrt(cc*rdb2 - ee*ee);
+
+    // chain rule terms for first derivative components
+
+    term = ee / cc;
+    dccdxia = (xad*rcd2-xcd*dot) * term;
+    dccdyia = (yad*rcd2-ycd*dot) * term;
+    dccdzia = (zad*rcd2-zcd*dot) * term;
+    dccdxic = (xcd*rad2-xad*dot) * term;
+    dccdyic = (ycd*rad2-yad*dot) * term;
+    dccdzic = (zcd*rad2-zad*dot) * term;
+    dccdxid = -dccdxia - dccdxic;
+    dccdyid = -dccdyia - dccdyic;
+    dccdzid = -dccdzia - dccdzic;
+
+    term = ee / rdb2;
+    deedxia = ydb*zcb - zdb*ycb;
+    deedyia = zdb*xcb - xdb*zcb;
+    deedzia = xdb*ycb - ydb*xcb;
+    deedxic = yab*zdb - zab*ydb;
+    deedyic = zab*xdb - xab*zdb;
+    deedzic = xab*ydb - yab*xdb;
+    deedxid = ycb*zab - zcb*yab + xdb*term;
+    deedyid = zcb*xab - xcb*zab + ydb*term;
+    deedzid = xcb*yab - ycb*xab + zdb*term;
+
+    //  compute first derivative components for this angle
+
+    fa[0] = dedcos * (dccdxia+deedxia);
+    fa[1] = dedcos * (dccdyia+deedyia);
+    fa[2] = dedcos * (dccdzia+deedzia);
+    fc[0] = dedcos * (dccdxic+deedxic);
+    fc[1] = dedcos * (dccdyic+deedyic);
+    fc[2] = dedcos * (dccdzic+deedzic);
+    fd[0] = dedcos * (dccdxid+deedxid);
+    fd[1] = dedcos * (dccdyid+deedyid);
+    fd[2] = dedcos * (dccdzid+deedzid);
+    fb[0] = -fa[0] - fc[0] - fd[0];
+    fb[1] = -fa[1] - fc[1] - fd[1];
+    fb[2] = -fa[2] - fc[2] - fd[2];
+
+    // apply force to each of 4 atoms
+
+    if (newton_bond || id < nlocal) {
+      f[id][0] -= fd[0];
+      f[id][1] -= fd[1];
+      f[id][2] -= fd[2];
+    }
+
+    if (newton_bond || ib < nlocal) {
+      f[ib][0] -= fb[0];
+      f[ib][1] -= fb[1];
+      f[ib][2] -= fb[2];
+    }
+
+    if (newton_bond || ia < nlocal) {
+      f[ia][0] -= fa[0];
+      f[ia][1] -= fa[1];
+      f[ia][2] -= fa[2];
+    }
+
+    if (newton_bond || ic < nlocal) {
+      f[ic][0] -= fc[0];
+      f[ic][1] -= fc[1];
+      f[ic][2] -= fc[2];
+    }
+
+    if (evflag) {
+      fd[0] = -fd[0]; fd[1] = -fd[1]; fd[2] = -fd[2];
+      fa[0] = -fa[0]; fa[1] = -fa[1]; fa[2] = -fa[2];
+      fc[0] = -fc[0]; fc[1] = -fc[1]; fc[2] = -fc[2];
+      ev_tally(id,ib,ia,ic,nlocal,newton_bond,e,fd,fa,fc,
+               xdb,ydb,zdb,xab,yab,zab,xic-xia,yic-yia,zic-zia);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperAmoeba::allocate()
+{
+  allocated = 1;
+  int n = atom->nimpropertypes;
+
+  memory->create(k,n+1,"improper:k");
+
+  memory->create(setflag,n+1,"improper:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one type
+------------------------------------------------------------------------- */
+
+void ImproperAmoeba::coeff(int narg, char **arg)
+{
+  if (narg != 2) error->all(FLERR,"Incorrect args for improper coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  utils::bounds(FLERR,arg[0],1,atom->nimpropertypes,ilo,ihi,error);
+
+  double k_one = utils::numeric(FLERR,arg[1],false,lmp);
+
+  // convert chi from degrees to radians
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    k[i] = k_one;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   set opbend higher-order term weights from PairAmoeba
+------------------------------------------------------------------------- */
+
+void ImproperAmoeba::init_style()
+{
+  // check if PairAmoeba disabled improper terms
+
+  Pair *pair = nullptr;
+  pair = force->pair_match("amoeba",1,0);
+  if (!pair) pair = force->pair_match("hippo",1,0);
+  if (!pair) error->all(FLERR,"Improper amoeba could not find pair amoeba/hippo");
+
+  int tmp;
+  int flag = *((int *) pair->extract("improper_flag",tmp));
+  disable = flag ? 0 : 1;
+
+  // also extract opbend params
+
+  int dim;
+  opbend_cubic = *(double *) pair->extract("opbend_cubic",dim);
+  opbend_quartic = *(double *) pair->extract("opbend_quartic",dim);
+  opbend_pentic = *(double *) pair->extract("opbend_pentic",dim);
+  opbend_sextic = *(double *) pair->extract("opbend_sextic",dim);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void ImproperAmoeba::write_restart(FILE *fp)
+{
+  fwrite(&k[1],sizeof(double),atom->nimpropertypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void ImproperAmoeba::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0)
+    utils::sfread(FLERR,&k[1],sizeof(double),atom->nimpropertypes,fp,nullptr,error);
+  MPI_Bcast(&k[1],atom->nimpropertypes,MPI_DOUBLE,0,world);
+
+  for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void ImproperAmoeba::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nimpropertypes; i++)
+    fprintf(fp,"%d %g\n",i,k[i]);
+}
diff --git a/src/AMOEBA/improper_amoeba.h b/src/AMOEBA/improper_amoeba.h
new file mode 100644
index 0000000000..36fdcf4da9
--- /dev/null
+++ b/src/AMOEBA/improper_amoeba.h
@@ -0,0 +1,47 @@
+/* -*- 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 IMPROPER_CLASS
+// clang-format off
+ImproperStyle(amoeba,ImproperAmoeba);
+// clang-format on
+#else
+
+#ifndef LMP_IMPROPER_AMOEBA_H
+#define LMP_IMPROPER_AMOEBA_H
+
+#include "improper.h"
+
+namespace LAMMPS_NS {
+
+class ImproperAmoeba : public Improper {
+ public:
+  ImproperAmoeba(class LAMMPS *);
+  ~ImproperAmoeba() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+  void write_restart(FILE *) override;
+  void read_restart(FILE *) override;
+  void write_data(FILE *) override;
+
+ protected:
+  int disable;
+  double opbend_cubic, opbend_quartic, opbend_pentic, opbend_sextic;
+  double *k;
+
+  virtual void allocate();
+};
+}    // namespace LAMMPS_NS
+#endif
+#endif
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
new file mode 100644
index 0000000000..bf52524567
--- /dev/null
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -0,0 +1,2336 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_amoeba.h"
+
+#include "amoeba_convolution.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "fft3d_wrap.h"
+#include "fix.h"
+#include "fix_store_peratom.h"
+#include "force.h"
+#include "gridcomm.h"
+#include "group.h"
+#include "math_special.h"
+#include "memory.h"
+#include "modify.h"
+#include "my_page.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "update.h"
+#include "utils.h"
+
+#include <cstdlib>
+#include <cstring>
+#include <cctype>
+
+using namespace LAMMPS_NS;
+
+using MathSpecial::powint;
+
+enum{INDUCE,RSD,SETUP_AMOEBA,SETUP_HIPPO,KMPOLE,AMGROUP,PVAL};  // forward comm
+enum{FIELD,ZRSD,TORQUE,UFLD};                                   // reverse comm
+enum{ARITHMETIC,GEOMETRIC,CUBIC_MEAN,R_MIN,SIGMA,DIAMETER,HARMONIC,HHG,W_H};
+enum{HAL,REPULSE,QFER,DISP,MPOLE,POLAR,USOLV,DISP_LONG,MPOLE_LONG,POLAR_LONG};
+enum{MPOLE_GRID,POLAR_GRID,POLAR_GRIDC,DISP_GRID,INDUCE_GRID,INDUCE_GRIDC};
+enum{MUTUAL,OPT,TCG,DIRECT};
+enum{GEAR,ASPC,LSQR};
+
+#define DELTASTACK 16
+
+/* ---------------------------------------------------------------------- */
+
+PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
+{
+  amoeba = true;
+  mystyle = "amoeba";
+
+  // pair style settings
+
+  one_coeff = 1;
+  single_enable = 0;
+  no_virial_fdotr_compute = 1;
+
+  nextra = 6;
+  pvector = new double[nextra];
+
+  // force field settings
+
+  nmax = 0;
+  xaxis2local = yaxis2local = zaxis2local = nullptr;
+  rpole = nullptr;
+  tq = nullptr;
+
+  red2local = nullptr;
+  xred = nullptr;
+
+  uind = uinp = udirp = nullptr;
+  uopt = uoptp = nullptr;
+  fopt = foptp = nullptr;
+  field = fieldp = nullptr;
+  ufld = dufld = nullptr;
+  rsd = rsdp = nullptr;
+  zrsd = zrsdp = nullptr;
+
+  cmp = fmp = nullptr;
+  cphi = fphi = nullptr;
+
+  poli = nullptr;
+  conj = conjp = nullptr;
+  vec = vecp = nullptr;
+  udir = usum = usump = nullptr;
+
+  fuind = fuinp = nullptr;
+  fdip_phi1 = fdip_phi2 = fdip_sum_phi = nullptr;
+  dipfield1 = dipfield2 = nullptr;
+
+  fphid = fphip = nullptr;
+  fphidp = cphidp = nullptr;
+
+  bsordermax = 0;
+  thetai1 = thetai2 = thetai3 = nullptr;
+  bsmod1 = bsmod2 = bsmod3 = nullptr;
+  bsbuild = nullptr;
+  igrid = nullptr;
+  m_kspace = p_kspace = pc_kspace = d_kspace = nullptr;
+  i_kspace = ic_kspace = nullptr;
+
+  numneigh_dipole = nullptr;
+  firstneigh_dipole = nullptr;
+  firstneigh_dipdip = nullptr;
+  ipage_dipole = nullptr;
+  dpage_dipdip = nullptr;
+
+  numneigh_precond = nullptr;
+  firstneigh_precond = nullptr;
+  ipage_precond = nullptr;
+
+  firstneigh_pcpc = nullptr;
+  dpage_pcpc = nullptr;
+
+  qfac = nullptr;
+  gridfft1 = nullptr;
+
+  initialize_type_class();
+  initialize_vdwl();
+  initialize_smallsize();
+
+  forcefield = nullptr;
+
+  id_pole = id_udalt = id_upalt = nullptr;
+
+  nualt = 0;
+  first_flag = 1;
+  first_flag_compute = 1;
+
+  // use Tinker value = 332.063713 (one extra digit)
+  // LAMMPS value = 332.06371
+
+  electric = 332.063713;
+  //electric = force->qqr2e;
+
+  // factors for FFT grid size
+
+  nfactors = 3;
+  factors = new int[nfactors];
+  factors[0] = 2;
+  factors[1] = 3;
+  factors[2] = 5;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairAmoeba::~PairAmoeba()
+{
+  delete[] pvector;
+
+  // check nfix in case all fixes have already been deleted
+
+  if (modify->nfix) {
+    if (id_pole) modify->delete_fix(id_pole);
+    if (id_udalt) modify->delete_fix(id_udalt);
+    if (id_upalt) modify->delete_fix(id_upalt);
+  }
+
+  delete[] id_pole;
+  delete[] id_udalt;
+  delete[] id_upalt;
+
+  memory->destroy(xaxis2local);
+  memory->destroy(yaxis2local);
+  memory->destroy(zaxis2local);
+  memory->destroy(rpole);
+  memory->destroy(tq);
+
+  memory->destroy(red2local);
+  memory->destroy(xred);
+
+  memory->destroy(uind);
+  memory->destroy(uinp);
+  memory->destroy(udirp);
+  memory->destroy(uopt);
+  memory->destroy(uoptp);
+  memory->destroy(fopt);
+  memory->destroy(foptp);
+
+  memory->destroy(field);
+  memory->destroy(fieldp);
+  memory->destroy(ufld);
+  memory->destroy(dufld);
+  memory->destroy(rsd);
+  memory->destroy(rsdp);
+  memory->destroy(zrsd);
+  memory->destroy(zrsdp);
+
+  memory->destroy(cmp);
+  memory->destroy(fmp);
+  memory->destroy(cphi);
+  memory->destroy(fphi);
+
+  memory->destroy(poli);
+  memory->destroy(conj);
+  memory->destroy(conjp);
+  memory->destroy(vec);
+  memory->destroy(vecp);
+  memory->destroy(udir);
+  memory->destroy(usum);
+  memory->destroy(usump);
+
+  memory->destroy(fuind);
+  memory->destroy(fuinp);
+  memory->destroy(fdip_phi1);
+  memory->destroy(fdip_phi2);
+  memory->destroy(fdip_sum_phi);
+  memory->destroy(dipfield1);
+  memory->destroy(dipfield2);
+
+  memory->destroy(fphid);
+  memory->destroy(fphip);
+  memory->destroy(fphidp);
+  memory->destroy(cphidp);
+
+  memory->destroy(thetai1);
+  memory->destroy(thetai2);
+  memory->destroy(thetai3);
+  memory->destroy(igrid);
+
+  memory->destroy(bsmod1);
+  memory->destroy(bsmod2);
+  memory->destroy(bsmod3);
+  memory->destroy(bsbuild);
+
+  memory->destroy(qfac);
+  memory->destroy(gridfft1);
+
+  delete m_kspace;
+  delete p_kspace;
+  delete pc_kspace;
+  delete d_kspace;
+  delete i_kspace;
+  delete ic_kspace;
+
+  memory->destroy(numneigh_dipole);
+  memory->sfree(firstneigh_dipole);
+  memory->sfree(firstneigh_dipdip);
+  delete ipage_dipole;
+  delete dpage_dipdip;
+
+  memory->destroy(numneigh_precond);
+  memory->sfree(firstneigh_precond);
+  delete ipage_precond;
+
+  memory->sfree(firstneigh_pcpc);
+  delete dpage_pcpc;
+
+  deallocate_type_class();
+  if (amoeba) deallocate_vdwl();
+  deallocate_smallsize();
+
+  delete[] forcefield;
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+  }
+
+  delete[] factors;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::compute(int eflag, int vflag)
+{
+  ev_init(eflag,vflag);
+
+  if (eflag_atom || vflag_atom)
+    error->all(FLERR,"Cannot (yet) compute per-atom energy/virial with pair_style {}", mystyle);
+
+  // zero energy/virial components
+
+  ehal = erepulse = edisp = epolar = empole = eqxfer = 0.0;
+
+  for (int i = 0; i < 6; i++) {
+    virhal[i] = 0.0;
+    virrepulse[i] = 0.0;
+    virdisp[i] = 0.0;
+    virpolar[i] = 0.0;
+    virmpole[i] = 0.0;
+    virqxfer[i] = 0.0;
+  }
+
+  // grow local vectors and arrays if necessary
+
+  if (atom->nmax > nmax) grow_local();
+
+  // set amtype/amgroup ptrs for rest of compute() to use it
+
+  amtype = atom->ivector[index_amtype];
+  amgroup = atom->ivector[index_amgroup];
+
+  // -------------------------------------------------------------------
+  // one-time initializations
+  // can't do in init_style() b/c these operations require communication
+  // -------------------------------------------------------------------
+
+  // assignment of atoms to polarization groups
+
+  if (first_flag_compute) assign_groups();
+
+  // assigmment of multipole neighbors to each owned atom
+  // sets xaxis,yaxis,zaxis
+  // for HIPPO, also set pval for each atom, then ghost comm of pval
+
+  if (first_flag_compute) {
+    cfstyle = KMPOLE;
+    comm->forward_comm(this);
+    kmpole();
+
+    if (!amoeba) {
+      double *pval = atom->dvector[index_pval];
+      double **pole = fixpole->astore;
+      int nlocal = atom->nlocal;
+      int itype,iclass;
+      for (int i = 0; i < nlocal; i++) {
+        itype = amtype[i];
+        iclass = amtype2class[itype];
+        pval[i] = pole[i][0] - pcore[iclass];
+      }
+      cfstyle = PVAL;
+      comm->forward_comm(this);
+    }
+  }
+
+  first_flag_compute = 0;
+
+  // -------------------------------------------------------------------
+  // end of one-time initializations
+  // -------------------------------------------------------------------
+
+  // initialize timers on first compute() call after setup
+
+  if (update->ntimestep <= update->beginstep+1) {
+    time_init = time_hal = time_repulse = time_disp = time_mpole = 0.0;
+    time_induce = time_polar = time_qxfer = 0.0;
+  }
+
+  double time0,time1,time2,time3,time4,time5,time6,time7,time8;
+
+  MPI_Barrier(world);
+  time0 = MPI_Wtime();
+
+  // if reneighboring step:
+  // augment neighbor list to include 1-5 neighbor flags
+  // re-create red2local and xyz axis2local
+  // re-create induce neighbor list
+
+  if (neighbor->ago == 0) {
+    add_onefive_neighbors();
+    if (amoeba) find_hydrogen_neighbors();
+    find_multipole_neighbors();
+    if (poltyp == MUTUAL && pcgprec) precond_neigh();
+  }
+
+  // reset KSpace recip matrix if box size/shape change dynamically
+
+  if (domain->box_change) lattice();
+
+  // compute reduced H coords for owned atoms
+  // needs to be computed before forward_comm with cfstyle = SETUP
+
+  if (amoeba) {
+    int j,iclass;
+    double rdn;
+
+    double **x = atom->x;
+    int nlocal = atom->nlocal;
+
+    for (int i = 0; i < nlocal; i++) {
+      j = red2local[i];
+      iclass = amtype2class[amtype[i]];
+      rdn = kred[iclass];
+      xred[i][0] = rdn*(x[i][0]-x[j][0]) + x[j][0];
+      xred[i][1] = rdn*(x[i][1]-x[j][1]) + x[j][1];
+      xred[i][2] = rdn*(x[i][2]-x[j][2]) + x[j][2];
+    }
+  }
+
+  // compute rpole for owned atoms
+
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++) {
+    chkpole(i);
+    rotmat(i);
+    rotsite(i);
+  }
+
+  // communicate quantities needed by ghost atoms: xred, rpole
+  // for xred, need to account for PBC
+
+  if (amoeba) cfstyle = SETUP_AMOEBA;
+  else cfstyle = SETUP_HIPPO;
+  comm->forward_comm(this);
+
+  if (amoeba) pbc_xred();
+
+  time1 = MPI_Wtime();
+
+  // ----------------------------------------
+  // compute components of force field
+  // ----------------------------------------
+
+  // buffered 14-7 Vdwl, pairwise
+
+  if (amoeba && hal_flag) hal();
+  time2 = MPI_Wtime();
+
+  // Pauli repulsion, pairwise
+
+  if (!amoeba && repulse_flag) repulsion();
+  time3 = MPI_Wtime();
+
+  // Ewald dispersion, pairwise and long range
+
+  if (!amoeba && (disp_rspace_flag || disp_kspace_flag)) dispersion();
+  time4 = MPI_Wtime();
+
+  // multipole, pairwise and long range
+
+  if (mpole_rspace_flag || mpole_kspace_flag) multipole();
+  time5 = MPI_Wtime();
+
+  // induced dipoles, interative CG relaxation
+  // communicate induce() output values needed by ghost atoms
+
+  if (polar_rspace_flag || polar_kspace_flag) {
+    induce();
+    cfstyle = INDUCE;
+    comm->forward_comm(this);
+  }
+  time6 = MPI_Wtime();
+
+  // dipoles, pairwise and long range
+
+  if (polar_rspace_flag || polar_kspace_flag) polar();
+  time7 = MPI_Wtime();
+
+  // charge transfer, pairwise
+
+  if (!amoeba && qxfer_flag) charge_transfer();
+  time8 = MPI_Wtime();
+
+  // store energy components for output by compute pair command
+
+  pvector[0] = ehal;
+  pvector[1] = erepulse;
+  pvector[2] = edisp;
+  pvector[3] = empole;
+  pvector[4] = epolar;
+  pvector[5] = eqxfer;
+
+  // energy & virial summations
+
+  eng_vdwl = ehal + edisp;
+  eng_coul = erepulse + empole + epolar + eqxfer;
+
+  for (int i = 0; i < 6; i++)
+    virial[i] = virhal[i] + virrepulse[i] + virdisp[i] +
+      virpolar[i] + virmpole[i] + virqxfer[i];
+
+  // accumulate timing information
+
+  time_init    += time1 - time0;
+  time_hal     += time2 - time1;
+  time_repulse += time3 - time2;
+  time_disp    += time4 - time3;
+  time_mpole   += time5 - time4;
+  time_induce  += time6 - time5;
+  time_polar   += time7 - time6;
+  time_qxfer   += time8 - time7;
+}
+
+/* ----------------------------------------------------------------------
+   print out AMOEBA/HIPPO timing info at end of run
+------------------------------------------------------------------------- */
+
+void PairAmoeba::finish()
+{
+  double ave;
+  MPI_Allreduce(&time_init,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_init = ave/comm->nprocs;
+
+  MPI_Allreduce(&time_hal,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_hal = ave/comm->nprocs;
+
+  MPI_Allreduce(&time_repulse,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_repulse = ave/comm->nprocs;
+
+  MPI_Allreduce(&time_disp,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_disp = ave/comm->nprocs;
+
+  MPI_Allreduce(&time_mpole,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_mpole = ave/comm->nprocs;
+
+  MPI_Allreduce(&time_induce,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_induce = ave/comm->nprocs;
+
+  MPI_Allreduce(&time_polar,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_polar = ave/comm->nprocs;
+
+  MPI_Allreduce(&time_qxfer,&ave,1,MPI_DOUBLE,MPI_SUM,world);
+  time_qxfer = ave/comm->nprocs;
+
+  double time_total = (time_init + time_hal + time_repulse + time_disp +
+                       time_mpole + time_induce + time_polar + time_qxfer) / 100.0;
+
+  if (comm->me == 0) {
+    utils::logmesg(lmp,"\n{} timing breakdown:\n", utils::uppercase(mystyle));
+    utils::logmesg(lmp,"  Init    time: {:<12.6g} {:6.2f}%\n", time_init, time_init/time_total);
+    if (amoeba) {
+      utils::logmesg(lmp,"  Hal     time: {:<12.6g} {:6.2f}%\n", time_hal, time_hal/time_total);
+    } else { // hippo
+      utils::logmesg(lmp,"  Repulse time: {:<12.6g} {:6.2f}%\n", time_repulse, time_repulse/time_total);
+      utils::logmesg(lmp,"  Disp    time: {:<12.6g} {:6.2f}%\n", time_disp, time_disp/time_total);
+    }
+    utils::logmesg(lmp,"  Mpole   time: {:<12.6g} {:6.2f}%\n", time_mpole, time_mpole/time_total);
+    utils::logmesg(lmp,"  Induce  time: {:<12.6g} {:6.2f}%\n", time_induce, time_induce/time_total);
+    utils::logmesg(lmp,"  Polar   time: {:<12.6g} {:6.2f}%\n", time_polar, time_polar/time_total);
+    if (!amoeba)
+      utils::logmesg(lmp,"  Qxfer   time: {:<12.6g} {:6.2f}%\n", time_qxfer, time_qxfer/time_total);
+    utils::logmesg(lmp,"  Total   time: {:<12.6g}\n",time_total * 100.0);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairAmoeba::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+   NOTE: these undocumented args are only for debugging
+------------------------------------------------------------------------- */
+
+void PairAmoeba::settings(int narg, char **arg)
+{
+  // turn on all FF components by default
+  // first 4 lines are non-bonded terms
+  // last 2 lines are bonded terms
+
+  hal_flag = repulse_flag = qxfer_flag = 1;
+  disp_rspace_flag = disp_kspace_flag = 1;
+  polar_rspace_flag = polar_kspace_flag = 1;
+  mpole_rspace_flag = mpole_kspace_flag = 1;
+  bond_flag = angle_flag = dihedral_flag = improper_flag = 1;
+  urey_flag = pitorsion_flag = bitorsion_flag = 1;
+
+  int newvalue = -1;
+
+  // include only specified FF components
+
+  if (narg && (strcmp(arg[0],"include") == 0)) {
+    newvalue = 1;
+    hal_flag = repulse_flag = qxfer_flag = 0;
+    disp_rspace_flag = disp_kspace_flag = 0;
+    polar_rspace_flag = polar_kspace_flag = 0;
+    mpole_rspace_flag = mpole_kspace_flag = 0;
+    bond_flag = angle_flag = dihedral_flag = improper_flag = 0;
+    urey_flag = pitorsion_flag = bitorsion_flag = 0;
+
+  // exclude only specified FF components
+
+  } else if (narg && (strcmp(arg[0],"exclude") == 0)) {
+    newvalue = 0;
+
+  } else if (narg) error->all(FLERR,"Illegal pair_style command");
+
+  if (narg == 0) return;
+
+  if (narg < 2) error->all(FLERR,"Illegal pair_style command");
+
+  // toggle components to include or exclude
+
+  for (int iarg = 1; iarg < narg; iarg++) {
+    if (strcmp(arg[iarg],"hal") == 0) hal_flag = newvalue;
+    else if (strcmp(arg[iarg],"repulse") == 0) repulse_flag = newvalue;
+    else if (strcmp(arg[iarg],"qxfer") == 0) qxfer_flag = newvalue;
+    else if (strcmp(arg[iarg],"disp") == 0)
+      disp_rspace_flag = disp_kspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"disp/rspace") == 0) disp_rspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"disp/kspace") == 0) disp_kspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"polar") == 0)
+      polar_rspace_flag = polar_kspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"polar/rspace") == 0) polar_rspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"polar/kspace") == 0) polar_kspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"mpole") == 0)
+      mpole_rspace_flag = mpole_kspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"mpole/rspace") == 0) mpole_rspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"mpole/kspace") == 0) mpole_kspace_flag = newvalue;
+    else if (strcmp(arg[iarg],"bond") == 0) bond_flag = newvalue;
+    else if (strcmp(arg[iarg],"angle") == 0) angle_flag = newvalue;
+    else if (strcmp(arg[iarg],"dihedral") == 0) dihedral_flag = newvalue;
+    else if (strcmp(arg[iarg],"improper") == 0) improper_flag = newvalue;
+    else if (strcmp(arg[iarg],"urey") == 0) urey_flag = newvalue;
+    else if (strcmp(arg[iarg],"pitorsion") == 0) pitorsion_flag = newvalue;
+    else if (strcmp(arg[iarg],"bitorsion") == 0) bitorsion_flag = newvalue;
+    else error->all(FLERR,"Illegal pair_style command");
+  }
+
+  // cannot disable bond and dihedral terms b/c those classes not in AMOEBA pkg
+
+  if ((bond_flag == 0 || dihedral_flag == 0) && comm->me == 0)
+    error->warning(FLERR,"Cannot disable AMOEBA bonds or dihedrals - "
+                   "use bond_style or dihedral_style none instead");
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairAmoeba::coeff(int narg, char **arg)
+{
+  int i,j;
+
+  if (!allocated) allocate();
+
+  if ((narg < 3) || (narg > 4)) error->all(FLERR,"Incorrect args for pair coefficients");
+
+  // set setflag since coeff() is only called once with I,J = * *
+
+  int n = atom->ntypes;
+  for (i = 1; i <= n; i++)
+    for (j = i; j <= n; j++)
+      setflag[i][j] = 1;
+
+  // read force field PRM file and optional KEY file
+
+  set_defaults();
+  read_prmfile(arg[2]);
+  if (narg == 3) read_keyfile(nullptr);
+  else read_keyfile(arg[3]);
+
+  // compute Vdwl mixing rules, only for AMOEBA
+
+  if (amoeba) {
+    allocate_vdwl();
+    mix();
+  }
+
+  // allocate arrays that depend on optorder or maxualt values from keyfile
+
+  allocate_smallsize();
+
+  // set copt and comp values, now that allocated to 0:optorder
+
+  for (i = 0; i <= optorder; i++)
+    copt[i] = copm[i] = 0.0;
+
+  if (optorder == 1) {
+    copt[0] = 0.530;
+    copt[1] = 0.604;
+  } else if (optorder == 2) {
+    copt[0] = 0.042;
+    copt[1] = 0.635;
+    copt[2] = 0.414;
+  } else if (optorder == 3) {
+    copt[0] = -0.132;
+    copt[1] = 0.218;
+    copt[2] = 0.637;
+    copt[3] = 0.293;
+  } else if (optorder == 4) {
+    copt[0] = -0.071;
+    copt[1] = -0.096;
+    copt[2] = 0.358;
+    copt[3] = 0.587;
+    copt[4] = 0.216;
+  } else if (optorder == 5) {
+    copt[0] = -0.005;
+    copt[1] = -0.129;
+    copt[2] = -0.026;
+    copt[3] = 0.465;
+    copt[4] = 0.528;
+    copt[5] = 0.161;
+  } else if (optorder == 6) {
+    copt[0] = 0.014;
+    copt[1] = -0.041;
+    copt[2] = -0.172;
+    copt[3] = 0.073;
+    copt[4] = 0.535;
+    copt[5] = 0.467;
+    copt[6] = 0.122;
+  }
+
+  for (i = 0; i <= optorder; i++)
+    for (j = optorder; j >= i; j--)
+      copm[i] += copt[j];
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairAmoeba::init_style()
+{
+  // error checks
+  if (strcmp(update->unit_style,"real") != 0)
+    error->all(FLERR, "Pair style {} requires real units", mystyle);
+  if (force->newton_pair == 0)
+    error->all(FLERR, "Pair style {} requires newton pair on", mystyle);
+  if (domain->dimension == 2)
+    error->all(FLERR, "Pair style {} requires a 3d system", mystyle);
+  if (domain->triclinic)
+    error->all(FLERR, "Pair style {} does not (yet) support triclinic systems", mystyle);
+
+  int nperiodic = domain->xperiodic + domain->yperiodic + domain->zperiodic;
+  if ((nperiodic != 0) && (nperiodic != 3))
+    error->all(FLERR,"Pair style {} requires a fully periodic or fully non-periodic system",
+               mystyle);
+
+  if (!atom->q_flag)
+    error->all(FLERR,"Pair style {} requires atom attribute q", mystyle);
+  //if (!force->special_onefive)
+  //  error->all(FLERR,"Pair style amoeba/hippo requires special_bonds one/five be set");
+
+  // b/c polar uses mutipole virial terms
+
+  if (apewald == aeewald && polar_kspace_flag && !mpole_kspace_flag)
+    error->all(FLERR, "Pair {} with apewald = aeewald requires mpole and polar together", mystyle);
+
+  // check if all custom atom arrays were set via fix property/atom
+
+  int flag,cols;
+
+  index_amtype = atom->find_custom("amtype",flag,cols);
+  if (index_amtype < 0 || flag || cols)
+    error->all(FLERR,"Pair {} amtype is not defined", mystyle);
+  index_amgroup = atom->find_custom("amgroup",flag,cols);
+  if (index_amgroup < 0 || flag || cols)
+    error->all(FLERR,"Pair {} amgroup is not defined", mystyle);
+
+  index_redID = atom->find_custom("redID",flag,cols);
+  if (index_redID < 0 || !flag || cols)
+    error->all(FLERR,"Pair {} redID is not defined", mystyle);
+  index_xyzaxis = atom->find_custom("xyzaxis",flag,cols);
+  if (index_xyzaxis < 0 || !flag || cols == 0)
+    error->all(FLERR,"Pair {} xyzaxis is not defined", mystyle);
+
+  index_polaxe = atom->find_custom("polaxe",flag,cols);
+  if (index_polaxe < 0 || flag || cols)
+    error->all(FLERR,"Pair {} polaxe is not defined", mystyle);
+  index_pval = atom->find_custom("pval",flag,cols);
+  if (index_pval < 0 || !flag || cols)
+    error->all(FLERR,"Pair {} pval is not defined", mystyle);
+
+  // -------------------------------------------------------------------
+  // one-time initializations
+  // can't do earlier b/c need all atoms to exist
+  // -------------------------------------------------------------------
+
+  // creation of per-atom storage
+  // create a new fix STORE style for each atom's pole vector
+  // id = "AMOEBA_pole", fix group = all
+
+  // TODO: shouldn't there be an instance_me added to the identifier
+  // in case there would be multiple pair style instances in a hybrid pair style?
+
+  Fix *myfix;
+  if (first_flag) {
+    id_pole = utils::strdup("AMOEBA_pole");
+    myfix = modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 13",id_pole,group->names[0]));
+    fixpole = dynamic_cast<FixStorePeratom *>(myfix);
+  }
+
+  // creation of per-atom storage
+  // create 2 new fix STORE styles for each atom's induced dipole history info
+  // id = "AMOEBA_udalt", fix group = all
+  // id = "AMOEBA_upalt", fix group = all
+  // only if using preconditioner
+
+  if (first_flag && use_pred) {
+    id_udalt = utils::strdup("AMOEBA_udalt");
+    myfix = modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 {} 3",
+                                        id_udalt, group->names[0], maxualt));
+    fixudalt = dynamic_cast<FixStorePeratom *>(myfix);
+
+    id_upalt = utils::strdup("AMOEBA_upalt");
+    myfix = modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 {} 3",
+                                        id_upalt, group->names[0], maxualt));
+    fixupalt = dynamic_cast<FixStorePeratom *>(myfix);
+  }
+
+  // create pages for storing pairwise data:
+  // dipole/dipole interactions and preconditioner values
+
+  if (first_flag) {
+    ipage_dipole = new MyPage<int>();
+    dpage_dipdip = new MyPage<double>();
+    ipage_dipole->init(neighbor->oneatom,neighbor->pgsize);
+    dpage_dipdip->init(6*neighbor->oneatom,6*neighbor->pgsize);
+
+    if (poltyp == MUTUAL && pcgprec) {
+      ipage_precond = new MyPage<int>();
+      dpage_pcpc = new MyPage<double>();
+      ipage_precond->init(neighbor->oneatom,neighbor->pgsize);
+      dpage_pcpc->init(6*neighbor->oneatom,6*neighbor->pgsize);
+    }
+  }
+
+  // initialize KSpace Ewald settings and FFTs and parallel grid objects
+  // Coulombic grid is used with two orders: bseorder and bsporder
+  //   so need two GridComm instantiations for ghost comm
+
+  if (first_flag) {
+    kewald();
+    if (use_ewald) {
+      m_kspace =
+        new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bseorder,MPOLE_GRID);
+      p_kspace =
+        new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,POLAR_GRID);
+      pc_kspace =
+        new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,POLAR_GRIDC);
+      i_kspace =
+        new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,INDUCE_GRID);
+      ic_kspace =
+        new AmoebaConvolution(lmp,this,nefft1,nefft2,nefft3,bsporder,INDUCE_GRIDC);
+
+      // qfac is shared by induce and polar
+      // gridfft1 is copy of FFT grid used within polar
+
+      int nmine = p_kspace->nfft_owned;
+      memory->create(qfac,nmine,"ameoba/induce:qfac");
+      memory->create(gridfft1,2*nmine,"amoeba/polar:gridfft1");
+    }
+    if (use_dewald) {
+      d_kspace =
+        new AmoebaConvolution(lmp,this,ndfft1,ndfft2,ndfft3,bsdorder,DISP_GRID);
+    }
+  }
+
+  // set csixpr = sum of csix[i]*csix[j] for a double loop over all atoms
+  // compute this efficiently as M^2 instead of N^2, where M = # of classes
+  // csix_num[iclass] = # of atoms in class Iclass
+
+  if (first_flag) {
+    amtype = atom->ivector[index_amtype];
+    int nlocal = atom->nlocal;
+
+    int *csix_num_one = new int[n_amclass+1];
+    for (int i = 0; i <= n_amclass; i++) csix_num_one[i] = 0;
+
+    int itype,iclass;
+
+    for (int i = 0; i < nlocal; i++) {
+      itype = amtype[i];
+      iclass = amtype2class[itype];
+      csix_num_one[iclass]++;
+    }
+
+    int *csix_num = new int[n_amclass+1];
+    MPI_Allreduce(csix_num_one,csix_num,n_amclass+1,MPI_INT,MPI_SUM,world);
+
+    csixpr = 0.0;
+    for (int i = 1; i <= n_amclass; i++) {
+      for (int j = i+1; j <= n_amclass; j++) {
+        csixpr += csix[i]*csix[j] * csix_num[i]*csix_num[j];
+      }
+    }
+    csixpr *= 2.0;
+
+    for (int i = 1; i <= n_amclass; i++)
+      csixpr += csix[i]*csix[i] * csix_num[i]*csix_num[i];
+
+    delete[] csix_num_one;
+    delete[] csix_num;
+  }
+
+  // initialize peratom pval to zero
+  // so that initial ghost comm will be valid
+  // pval is not set until first call to compute(), and only for HIPPO
+
+  if (first_flag) {
+    double *pval = atom->dvector[index_pval];
+    int nlocal = atom->nlocal;
+    for (int i = 0; i < nlocal; i++) pval[i] = 0.0;
+  }
+
+  // output FF settings to screen and logfile
+
+  if (first_flag && (comm->me == 0)) print_settings();
+
+  // all done with one-time initializations
+
+  first_flag = 0;
+
+  // -------------------------------------------------------------------
+  // end of one-time initializations
+  // -------------------------------------------------------------------
+
+  // check for fixes which store persistent per-atom properties
+
+  if (id_pole) {
+    myfix = modify->get_fix_by_id(id_pole);
+    if (!myfix)
+      error->all(FLERR,"Could not find internal pair amoeba fix STORE/PERATOM id {}", id_pole);
+    fixpole = dynamic_cast<FixStorePeratom *>(myfix);
+
+  }
+
+  if (id_udalt) {
+    myfix = modify->get_fix_by_id(id_udalt);
+    if (!myfix)
+      error->all(FLERR,"Could not find internal pair amoeba fix STORE/PERATOM id {}", id_udalt);
+    fixudalt = dynamic_cast<FixStorePeratom *>(myfix);
+
+    myfix = modify->get_fix_by_id(id_upalt);
+    if (!myfix)
+      error->all(FLERR,"Could not find internal pair amoeba fix STORE/PERATOM id {}", id_upalt);
+    fixupalt = dynamic_cast<FixStorePeratom *>(myfix);
+  }
+
+  // assign hydrogen neighbors (redID) to each owned atom
+  // only set if kred[i] is non-zero and I is bonded to a single atom
+  // conceptually: non-zero if I is hydrogen bonded to another atom
+
+  if (amoeba) {
+    amtype = atom->ivector[index_amtype];
+    double *redID = atom->dvector[index_redID];
+
+    int **nspecial = atom->nspecial;
+    tagint **special = atom->special;
+    int nlocal = atom->nlocal;
+
+    int itype,iclass;
+
+    for (int i = 0; i < nlocal; i++) {
+      itype = amtype[i];
+      iclass = amtype2class[itype];
+      if (kred[iclass] == 0.0) {
+        redID[i] = 0.0;
+      }
+      else if (nspecial[i][0] != 1) {
+        redID[i] = 0.0;
+      }
+      else {
+        redID[i] = ubuf(special[i][0]).d;
+      }
+    }
+  }
+
+  // set KSpace recip matrix based on box size and shape
+
+  lattice();
+
+  // can now set comm size needed by this Pair
+  // cfstyle KMPOLE is max # of 1-2 bond partners, smaller than comm_forward
+
+  if (amoeba) comm_forward = 16; // xred, rpole
+  else comm_forward = 13;        // just rpole
+  int fsize = 6;
+  if (poltyp == OPT) fsize += 6*optorder;
+  //if (poltyp == TCG) fsize += 12*tcgnab;
+  comm_forward = MAX(comm_forward,fsize);
+
+  comm_reverse = 9;
+
+  // request standard neighbor list
+
+  neighbor->add_request(this);
+}
+
+/* ----------------------------------------------------------------------
+   print settings to screen and logfile
+------------------------------------------------------------------------- */
+
+void PairAmoeba::print_settings()
+{
+  std::string mesg = utils::uppercase(mystyle) + " force field settings\n";
+
+  if (amoeba) {
+    choose(HAL);
+    mesg += fmt::format("  hal: cut {} taper {} vscale {} {} {} {}\n", sqrt(off2),sqrt(cut2),
+                        special_hal[1],special_hal[2],special_hal[3],special_hal[4]);
+  } else {
+    choose(REPULSE);
+    mesg += fmt::format("  repulsion: cut {} taper {} rscale {} {} {} {}\n", sqrt(off2),sqrt(cut2),
+                        special_repel[1],special_repel[2],special_repel[3],special_repel[4]);
+
+    choose(QFER);
+    mesg += fmt::format("  qxfer: cut {} taper {} mscale {} {} {} {}\n", sqrt(off2),sqrt(cut2),
+                        special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
+
+    if (use_dewald) {
+      choose(DISP_LONG);
+      mesg += fmt::format("  dispersion: cut {} aewald {} bsorder {} FFT {} {} {} "
+                          "dspscale {} {} {} {}\n", sqrt(off2),aewald,bsdorder,ndfft1,ndfft2,ndfft3,
+                          special_disp[1],special_disp[2],special_disp[3],special_disp[4]);
+    } else {
+      choose(DISP);
+      mesg += fmt::format("  dispersion: cut {} aewald {} dspscale {} {} {} {}\n",
+                          sqrt(off2),aewald,special_disp[1],
+                          special_disp[2],special_disp[3],special_disp[4]);
+    }
+  }
+
+  if (use_ewald) {
+    choose(MPOLE_LONG);
+    mesg += fmt::format("  multipole: cut {} aewald {} bsorder {} FFT {} {} {} "
+                        "mscale {} {} {} {}\n",
+                        sqrt(off2),aewald,bseorder,nefft1,nefft2,nefft3,
+                        special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
+  } else {
+    choose(MPOLE);
+    mesg += fmt::format("  multipole: cut {} aewald {} mscale {} {} {} {}\n", sqrt(off2),aewald,
+                        special_mpole[1],special_mpole[2],special_mpole[3],special_mpole[4]);
+  }
+
+  if (use_ewald) {
+    choose(POLAR_LONG);
+    mesg += fmt::format("  polar: cut {} aewald {} bsorder {} FFT {} {} {}\n",
+                        sqrt(off2),aewald,bsporder,nefft1,nefft2,nefft3);
+    mesg += fmt::format("         pscale {} {} {} {} piscale {} {} {} {} "
+                        "wscale {} {} {} {} d/u scale {} {}\n",
+                        special_polar_pscale[1],special_polar_pscale[2],
+                        special_polar_pscale[3],special_polar_pscale[4],
+                        special_polar_piscale[1],special_polar_piscale[2],
+                        special_polar_piscale[3],special_polar_piscale[4],
+                        special_polar_wscale[1],special_polar_wscale[2],
+                        special_polar_wscale[3],special_polar_wscale[4],
+                        polar_dscale,polar_uscale);
+  } else {
+    choose(POLAR);
+    mesg += fmt::format("  polar: cut {} aewald {}\n",sqrt(off2),aewald);
+    mesg += fmt::format("         pscale {} {} {} {} piscale {} {} {} {} "
+                        "wscale {} {} {} {} d/u scale {} {}\n",
+                        special_polar_pscale[1],special_polar_pscale[2],
+                        special_polar_pscale[3],special_polar_pscale[4],
+                        special_polar_piscale[1],special_polar_piscale[2],
+                        special_polar_piscale[3],special_polar_piscale[4],
+                        special_polar_wscale[1],special_polar_wscale[2],
+                        special_polar_wscale[3],special_polar_wscale[4],
+                        polar_dscale,polar_uscale);
+  }
+
+  choose(USOLV);
+  mesg += fmt::format("  precondition: cut {}\n",sqrt(off2));
+  utils::logmesg(lmp, mesg);
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairAmoeba::init_one(int /*i*/, int /*j*/)
+{
+  double cutoff = 0.0;
+
+  if (amoeba) {
+    choose(HAL);
+    cutoff = MAX(cutoff,sqrt(off2));
+  } else {
+    choose(REPULSE);
+    cutoff = MAX(cutoff,sqrt(off2));
+    if (use_dewald) choose(DISP_LONG);
+    else choose(DISP);
+    cutoff = MAX(cutoff,sqrt(off2));
+  }
+
+  if (use_ewald) choose(MPOLE_LONG);
+  else choose(MPOLE);
+  cutoff = MAX(cutoff,sqrt(off2));
+
+  if (use_ewald) choose(POLAR_LONG);
+  else choose(POLAR);
+  cutoff = MAX(cutoff,sqrt(off2));
+
+  if (!amoeba) {
+    choose(QFER);
+    cutoff = MAX(cutoff,sqrt(off2));
+  }
+
+  return cutoff;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairAmoeba::pack_forward_comm(int n, int *list, double *buf,
+                                  int /*pbc_flag*/, int * /*pbc*/)
+{
+  int i,j,k,m;
+
+  m = 0;
+
+  if (cfstyle == INDUCE) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = uind[j][0];
+      buf[m++] = uind[j][1];
+      buf[m++] = uind[j][2];
+      buf[m++] = uinp[j][0];
+      buf[m++] = uinp[j][1];
+      buf[m++] = uinp[j][2];
+    }
+
+    if (poltyp == OPT) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        for (k = 0; k < optorder; k++) {
+          buf[m++] = uopt[j][k][0];
+          buf[m++] = uopt[j][k][1];
+          buf[m++] = uopt[j][k][2];
+          buf[m++] = uoptp[j][k][0];
+          buf[m++] = uoptp[j][k][1];
+          buf[m++] = uoptp[j][k][2];
+        }
+      }
+    }
+
+    /*
+    if (poltyp == TCG) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        for (k = 0; k < tcgnab; k++) {
+          buf[m++] = uad[k][j][0];
+          buf[m++] = uad[k][j][1];
+          buf[m++] = uad[k][j][2];
+          buf[m++] = uap[k][j][0];
+          buf[m++] = uap[k][j][1];
+          buf[m++] = uap[k][j][2];
+          buf[m++] = ubd[k][j][0];
+          buf[m++] = ubd[k][j][1];
+          buf[m++] = ubd[k][j][2];
+          buf[m++] = ubp[k][j][0];
+          buf[m++] = ubp[k][j][1];
+          buf[m++] = ubp[k][j][2];
+        }
+      }
+    }
+    */
+
+  } else if (cfstyle == RSD) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = rsd[j][0];
+      buf[m++] = rsd[j][1];
+      buf[m++] = rsd[j][2];
+      buf[m++] = rsdp[j][0];
+      buf[m++] = rsdp[j][1];
+      buf[m++] = rsdp[j][2];
+    }
+
+  } else if (cfstyle == SETUP_AMOEBA) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = xred[j][0];
+      buf[m++] = xred[j][1];
+      buf[m++] = xred[j][2];
+      for (k = 0; k < 13; k++)
+        buf[m++] = rpole[j][k];
+    }
+
+  } else if (cfstyle == SETUP_HIPPO) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      for (k = 0; k < 13; k++)
+        buf[m++] = rpole[j][k];
+    }
+
+  } else if (cfstyle == KMPOLE) {
+    int **nspecial = atom->nspecial;
+    tagint **special = atom->special;
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = ubuf(nspecial[j][0]).d;
+      for (k = 0; k < nspecial[j][0]; k++)
+        buf[m++] = ubuf(special[j][k]).d;
+    }
+
+  } else if (cfstyle == AMGROUP) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = ubuf(amgroup[j]).d;
+    }
+
+  } else if (cfstyle == PVAL) {
+    double *pval = atom->dvector[index_pval];
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = pval[j];
+    }
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i,k,m,last;
+
+  m = 0;
+  last = first + n;
+
+  if (cfstyle == INDUCE) {
+    for (i = first; i < last; i++) {
+      uind[i][0] = buf[m++];
+      uind[i][1] = buf[m++];
+      uind[i][2] = buf[m++];
+      uinp[i][0] = buf[m++];
+      uinp[i][1] = buf[m++];
+      uinp[i][2] = buf[m++];
+    }
+
+    if (poltyp == OPT) {
+      for (i = first; i < last; i++) {
+        for (k = 0; k < optorder; k++) {
+          uopt[i][k][0] = buf[m++];
+          uopt[i][k][1] = buf[m++];
+          uopt[i][k][2] = buf[m++];
+          uoptp[i][k][0] = buf[m++];
+          uoptp[i][k][1] = buf[m++];
+          uoptp[i][k][2] = buf[m++];
+        }
+      }
+    }
+
+    /*
+    if (poltyp == TCG) {
+      for (i = first; i < last; i++) {
+        for (k = 0; k < tcgnab; k++) {
+          uad[k][i][0] = buf[m++];
+          uad[k][i][1] = buf[m++];
+          uad[k][i][2] = buf[m++];
+          uap[k][i][0] = buf[m++];
+          uap[k][i][1] = buf[m++];
+          uap[k][i][2] = buf[m++];
+          ubd[k][i][0] = buf[m++];
+          ubd[k][i][1] = buf[m++];
+          ubd[k][i][2] = buf[m++];
+          ubp[k][i][0] = buf[m++];
+          ubp[k][i][1] = buf[m++];
+          ubp[k][i][2] = buf[m++];
+        }
+      }
+    }
+    */
+
+  } else if (cfstyle == RSD) {
+    for (i = first; i < last; i++) {
+      rsd[i][0] = buf[m++];
+      rsd[i][1] = buf[m++];
+      rsd[i][2] = buf[m++];
+      rsdp[i][0] = buf[m++];
+      rsdp[i][1] = buf[m++];
+      rsdp[i][2] = buf[m++];
+    }
+
+  } else if (cfstyle == SETUP_AMOEBA) {
+    for (i = first; i < last; i++) {
+      xred[i][0] = buf[m++];
+      xred[i][1] = buf[m++];
+      xred[i][2] = buf[m++];
+      for (k = 0; k < 13; k++)
+        rpole[i][k] = buf[m++];
+    }
+
+  } else if (cfstyle == SETUP_HIPPO) {
+    for (i = first; i < last; i++) {
+      for (k = 0; k < 13; k++)
+        rpole[i][k] = buf[m++];
+    }
+
+
+  } else if (cfstyle == KMPOLE) {
+    int **nspecial = atom->nspecial;
+    tagint **special = atom->special;
+    for (i = first; i < last; i++) {
+      nspecial[i][0] = (int) ubuf(buf[m++]).i;
+      for (k = 0; k < nspecial[i][0]; k++)
+        special[i][k] = (tagint) ubuf(buf[m++]).i;
+    }
+
+  } else if (cfstyle == AMGROUP) {
+    for (i = first; i < last; i++) {
+      amgroup[i] = (int) ubuf(buf[m++]).i;
+    }
+
+  } else if (cfstyle == PVAL) {
+    double *pval = atom->dvector[index_pval];
+    for (i = first; i < last; i++) {
+      pval[i] = buf[m++];
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int PairAmoeba::pack_reverse_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+
+  if (crstyle == FIELD) {
+    for (i = first; i < last; i++) {
+      buf[m++] = field[i][0];
+      buf[m++] = field[i][1];
+      buf[m++] = field[i][2];
+      buf[m++] = fieldp[i][0];
+      buf[m++] = fieldp[i][1];
+      buf[m++] = fieldp[i][2];
+    }
+  } else if (crstyle == ZRSD) {
+    for (i = first; i < last; i++) {
+      buf[m++] = zrsd[i][0];
+      buf[m++] = zrsd[i][1];
+      buf[m++] = zrsd[i][2];
+      buf[m++] = zrsdp[i][0];
+      buf[m++] = zrsdp[i][1];
+      buf[m++] = zrsdp[i][2];
+    }
+  } else if (crstyle == TORQUE) {
+    for (i = first; i < last; i++) {
+      buf[m++] = tq[i][0];
+      buf[m++] = tq[i][1];
+      buf[m++] = tq[i][2];
+    }
+  } else if (crstyle == UFLD) {
+    for (i = first; i < last; i++) {
+      buf[m++] = ufld[i][0];
+      buf[m++] = ufld[i][1];
+      buf[m++] = ufld[i][2];
+      buf[m++] = dufld[i][0];
+      buf[m++] = dufld[i][1];
+      buf[m++] = dufld[i][2];
+      buf[m++] = dufld[i][3];
+      buf[m++] = dufld[i][4];
+      buf[m++] = dufld[i][5];
+    }
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAmoeba::unpack_reverse_comm(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  m = 0;
+
+  if (crstyle == FIELD) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      field[j][0] += buf[m++];
+      field[j][1] += buf[m++];
+      field[j][2] += buf[m++];
+      fieldp[j][0] += buf[m++];
+      fieldp[j][1] += buf[m++];
+      fieldp[j][2] += buf[m++];
+    }
+  } else if (crstyle == ZRSD) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      zrsd[j][0] += buf[m++];
+      zrsd[j][1] += buf[m++];
+      zrsd[j][2] += buf[m++];
+      zrsdp[j][0] += buf[m++];
+      zrsdp[j][1] += buf[m++];
+      zrsdp[j][2] += buf[m++];
+    }
+  } else if (crstyle == TORQUE) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      tq[j][0] += buf[m++];
+      tq[j][1] += buf[m++];
+      tq[j][2] += buf[m++];
+    }
+  } else if (crstyle == UFLD) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      ufld[j][0] += buf[m++];
+      ufld[j][1] += buf[m++];
+      ufld[j][2] += buf[m++];
+      dufld[j][0] += buf[m++];
+      dufld[j][1] += buf[m++];
+      dufld[j][2] += buf[m++];
+      dufld[j][3] += buf[m++];
+      dufld[j][4] += buf[m++];
+      dufld[j][5] += buf[m++];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack own values to buf to send to another proc
+------------------------------------------------------------------------- */
+
+void PairAmoeba::pack_forward_grid(int flag, void *vbuf, int nlist, int *list)
+{
+  FFT_SCALAR *buf = (FFT_SCALAR *) vbuf;
+
+  if (flag == MPOLE_GRID) {
+    FFT_SCALAR *src = m_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == POLAR_GRID) {
+    FFT_SCALAR *src = p_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == POLAR_GRIDC) {
+    FFT_SCALAR *src = pc_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = src[2*list[i]];
+      buf[n++] = src[2*list[i]+1];
+    }
+  } else if (flag == DISP_GRID) {
+    FFT_SCALAR *src = d_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == INDUCE_GRID) {
+    FFT_SCALAR *src = i_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == INDUCE_GRIDC) {
+    FFT_SCALAR *src = ic_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = src[2*list[i]];
+      buf[n++] = src[2*list[i]+1];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   unpack another proc's own values from buf and set own ghost values
+------------------------------------------------------------------------- */
+
+void PairAmoeba::unpack_forward_grid(int flag, void *vbuf, int nlist, int *list)
+{
+  FFT_SCALAR *buf = (FFT_SCALAR *) vbuf;
+
+  if (flag == MPOLE_GRID) {
+    FFT_SCALAR *dest = m_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] = buf[i];
+  } else if (flag == POLAR_GRID) {
+    FFT_SCALAR *dest = p_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] = buf[i];
+  } else if (flag == POLAR_GRIDC) {
+    FFT_SCALAR *dest = pc_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      dest[2*list[i]] = buf[n++];
+      dest[2*list[i]+1] = buf[n++];
+    }
+  } else if (flag == DISP_GRID) {
+    FFT_SCALAR *dest = d_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] = buf[i];
+  } else if (flag == INDUCE_GRID) {
+    FFT_SCALAR *dest = i_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] = buf[i];
+  } else if (flag == INDUCE_GRIDC) {
+    FFT_SCALAR *dest = ic_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      dest[2*list[i]] = buf[n++];
+      dest[2*list[i]+1] = buf[n++];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack ghost values into buf to send to another proc
+------------------------------------------------------------------------- */
+
+void PairAmoeba::pack_reverse_grid(int flag, void *vbuf, int nlist, int *list)
+{
+  FFT_SCALAR *buf = (FFT_SCALAR *) vbuf;
+
+  if (flag == MPOLE_GRID) {
+    FFT_SCALAR *src = m_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == POLAR_GRID) {
+    FFT_SCALAR *src = p_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == POLAR_GRIDC) {
+    FFT_SCALAR *src = pc_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = src[2*list[i]];
+      buf[n++] = src[2*list[i]+1];
+    }
+  } else if (flag == DISP_GRID) {
+    FFT_SCALAR *src = d_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == INDUCE_GRID) {
+    FFT_SCALAR *src = i_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      buf[i] = src[list[i]];
+  } else if (flag == INDUCE_GRIDC) {
+    FFT_SCALAR *src = ic_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      buf[n++] = src[2*list[i]];
+      buf[n++] = src[2*list[i]+1];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   unpack another proc's ghost values from buf and add to own values
+------------------------------------------------------------------------- */
+
+void PairAmoeba::unpack_reverse_grid(int flag, void *vbuf, int nlist, int *list)
+{
+  FFT_SCALAR *buf = (FFT_SCALAR *) vbuf;
+
+  if (flag == MPOLE_GRID) {
+    FFT_SCALAR *dest = m_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] += buf[i];
+  } else if (flag == POLAR_GRID) {
+    FFT_SCALAR *dest = p_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] += buf[i];
+  } else if (flag == POLAR_GRIDC) {
+    FFT_SCALAR *dest = pc_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      dest[2*list[i]] += buf[n++];
+      dest[2*list[i]+1] += buf[n++];
+    }
+  } else if (flag == DISP_GRID) {
+    FFT_SCALAR *dest = d_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] += buf[i];
+  } else if (flag == INDUCE_GRID) {
+    FFT_SCALAR *dest = i_kspace->grid_brick_start;
+    for (int i = 0; i < nlist; i++)
+      dest[list[i]] += buf[i];
+  } else if (flag == INDUCE_GRIDC) {
+    FFT_SCALAR *dest = ic_kspace->grid_brick_start;
+    int n = 0;
+    for (int i = 0; i < nlist; i++) {
+      dest[2*list[i]] += buf[n++];
+      dest[2*list[i]+1] += buf[n++];
+    }
+  }
+}
+
+// ----------------------------------------------------------------------
+// AMOEBA/HIPPO specific methods
+// ----------------------------------------------------------------------
+
+/* ----------------------------------------------------------------------
+   assign atoms to polarization groups with unique IDs
+------------------------------------------------------------------------- */
+
+void PairAmoeba::assign_groups()
+{
+  int i,j,m,jtype,mtype;
+  int nbond,ngroup,ibond,igroup,ghostmark,anyghostmark;
+  tagint jglobal;
+
+  int nstack = 0;
+  int maxstack = 0;
+  int *stack = nullptr;
+
+  tagint **special = atom->special;
+  int **nspecial = atom->nspecial;
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+
+  // initially, groupID = atomID
+  // communicate new groupIDs to ghost atoms
+
+  for (i = 0; i < nlocal; i++) amgroup[i] = tag[i];
+  cfstyle = AMGROUP;
+  comm->forward_comm(this);
+
+  // loop until no ghost atom groupIDs are reset
+
+  while (true) {
+
+    // loop over all atoms and their group neighborhoods
+
+    ghostmark = 0;
+    for (i = 0; i < nlocal; i++) {
+
+      // push atom I on stack
+
+      nstack = 0;
+      if (nstack == maxstack) {
+        maxstack += DELTASTACK;
+        memory->grow(stack,maxstack,"amoeba:stack");
+      }
+      stack[nstack++] = i;
+
+      // loop over I's group neighborhood until stack is empty
+
+      while (nstack > 0) {
+
+        // pop atom M off stack
+
+        m = stack[nstack-1];
+        nstack--;
+        mtype = amtype[m];
+
+        // loop over bond partners of atom M
+
+        nbond = nspecial[m][0];
+        for (ibond = 0; ibond < nbond; ibond++) {
+          jglobal = special[m][ibond];
+          j = atom->map(jglobal);
+          if (j < 0)
+            error->one(FLERR,"AMOEBA group assignment bond neighbor not found");
+          jtype = amtype[j];
+
+          // if amtype of bondpartner J is not in polgroup of atom M, continue
+
+          ngroup = npolgroup[mtype];
+          for (igroup = 0; igroup < ngroup; igroup++)
+            if (jtype == polgroup[mtype][igroup]) break;
+          if (igroup == ngroup) continue;
+
+          // if groupID of atoms J and M are the same, continue
+          // else set atom with larger groupID to smaller groupID
+          // if changed atom is ghost, set ghostmark, else push atom on stack
+
+          if (amgroup[m] == amgroup[j]) continue;
+
+          if (amgroup[m] > amgroup[j]) {
+            amgroup[m] = amgroup[j];
+            if (nstack == maxstack) {
+              maxstack += DELTASTACK;
+              memory->grow(stack,maxstack,"amoeba:stack");
+            }
+            stack[nstack++] = m;
+          } else {
+            amgroup[j] = amgroup[m];
+            if (j >= nlocal) ghostmark = 1;
+            else {
+              if (nstack == maxstack) {
+                maxstack += DELTASTACK;
+                memory->grow(stack,maxstack,"amoeba:stack");
+              }
+              stack[nstack++] = j;
+            }
+          }
+        }
+      }
+    }
+
+    // communicate new groupIDs to ghost atoms
+
+    cfstyle = AMGROUP;
+    comm->forward_comm(this);
+
+    // done if no proc reset groupID of a ghost atom
+
+    MPI_Allreduce(&ghostmark,&anyghostmark,1,MPI_INT,MPI_MAX,world);
+    if (!anyghostmark) break;
+  }
+
+  memory->destroy(stack);
+
+  // print group count
+
+  int count = 0;
+  for (i = 0; i < nlocal; i++)
+    if (tag[i] == amgroup[i]) count++;
+  bigint bcount = count;
+  bigint allbcount;
+  MPI_Allreduce(&bcount,&allbcount,1,MPI_LMP_BIGINT,MPI_SUM,world);
+
+  if (comm->me == 0)
+    utils::logmesg(lmp, "  {} group count: {}\n",utils::uppercase(mystyle), allbcount);
+}
+
+/* ----------------------------------------------------------------------
+   adjust xred for ghost atoms due to PBC
+------------------------------------------------------------------------- */
+
+void PairAmoeba::pbc_xred()
+{
+  double prd,prd_half,delta;
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+  int nall = nlocal + atom->nghost;
+
+  if (domain->xperiodic) {
+    prd = domain->xprd;
+    prd_half = domain->xprd_half;
+    for (int i = nlocal; i < nall; i++) {
+      delta = xred[i][0] - x[i][0];
+      while (fabs(delta) > prd_half) {
+        if (delta < 0.0) xred[i][0] += prd;
+        else xred[i][0] -= prd;
+        delta = xred[i][0] - x[i][0];
+      }
+    }
+  }
+
+  if (domain->yperiodic) {
+    prd = domain->yprd;
+    prd_half = domain->yprd_half;
+    for (int i = nlocal; i < nall; i++) {
+      delta = xred[i][1] - x[i][1];
+      while (fabs(delta) > prd_half) {
+        if (delta < 0.0) xred[i][1] += prd;
+        else xred[i][1] -= prd;
+        delta = xred[i][1] - x[i][1];
+      }
+    }
+  }
+
+  if (domain->zperiodic) {
+    prd = domain->zprd;
+    prd_half = domain->zprd_half;
+    for (int i = nlocal; i < nall; i++) {
+      delta = xred[i][2] - x[i][2];
+      while (fabs(delta) > prd_half) {
+        if (delta < 0.0) xred[i][2] += prd;
+        else xred[i][2] -= prd;
+        delta = xred[i][2] - x[i][2];
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   build reduced-size preconditioner neigh list from master neigh list
+------------------------------------------------------------------------- */
+
+void PairAmoeba::precond_neigh()
+{
+  int i,j,ii,jj,n,inum,jnum;
+  double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+  int *neighptr;
+
+  // NOTE: no skin added to cutoff for this shorter neighbor list
+  // also note that Tinker (and thus LAMMPS) does not apply the
+  //   distance cutoff in the CG iterations in induce.cpp,
+  //   rather all interactions in the precond neigh list are
+  //   used every step until the neighbor list is rebuilt,
+  //   this means the cutoff distance is not exactly enforced,
+  //   on later steps atoms outside may contribute, atoms inside may not
+
+  choose(USOLV);
+
+  // atoms and neighbor list
+
+  double **x = atom->x;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // store all induce neighs of owned atoms within shorter cutoff
+  // scan longer-cutoff neighbor list of I
+
+  ipage_precond->reset();
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+
+    n = 0;
+    neighptr = ipage_precond->vget();
+
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK15;
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < off2) neighptr[n++] = jlist[jj];
+    }
+
+    firstneigh_precond[i] = neighptr;
+    numneigh_precond[i] = n;
+    ipage_precond->vgot(n);
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   allocate Vdwl arrays
+   note that n_amclass = # of classes in Tinker PRM file
+   actual number of classes for atoms in simulation may be smaller
+   this is determined by the AMOEBA types listed in Tinker xyz file
+     and their mapping to AMOEBA classes
+------------------------------------------------------------------------- */
+
+void PairAmoeba::initialize_vdwl()
+{
+  radmin = radmin4 = epsilon = epsilon4 = nullptr;
+}
+
+void PairAmoeba::allocate_vdwl()
+{
+  memory->create(radmin,n_amclass+1,n_amclass+1,"amoeba:radmin");
+  memory->create(radmin4,n_amclass+1,n_amclass+1,"amoeba:radmin4");
+  memory->create(epsilon,n_amclass+1,n_amclass+1,"amoeba:epsilon");
+  memory->create(epsilon4,n_amclass+1,n_amclass+1,"amoeba:epsilon4");
+}
+
+void PairAmoeba::deallocate_vdwl()
+{
+  memory->destroy(radmin);
+  memory->destroy(radmin4);
+  memory->destroy(epsilon);
+  memory->destroy(epsilon4);
+}
+
+/* ----------------------------------------------------------------------
+   allocate small-size arrays
+------------------------------------------------------------------------- */
+
+void PairAmoeba::initialize_smallsize()
+{
+  copt = copm = nullptr;
+  a_ualt = ap_ualt = nullptr;
+  b_ualt = bp_ualt = nullptr;
+  c_ualt = cp_ualt = nullptr;
+  bpred = bpredp = bpreds = bpredps = nullptr;
+  gear = aspc = nullptr;
+}
+
+void PairAmoeba::allocate_smallsize()
+{
+  // note use of optorder+1
+
+  copt = new double[optorder+1];
+  copm = new double[optorder+1];
+
+  a_ualt = new double[maxualt*(maxualt+1)/2];
+  ap_ualt = new double[maxualt*(maxualt+1)/2];
+  b_ualt = new double[maxualt];
+  bp_ualt = new double[maxualt];
+  memory->create(c_ualt,maxualt,maxualt,"amoeba:c_ualt");
+  memory->create(cp_ualt,maxualt,maxualt,"amoeba:cp_ualt");
+  bpred = new double[maxualt];
+  bpredp = new double[maxualt];
+  bpreds = new double[maxualt];
+  bpredps = new double[maxualt];
+  if (use_pred) {
+    if (polpred == GEAR) gear = new double[maxualt];
+    if (polpred == ASPC) aspc = new double[maxualt];
+  }
+}
+
+void PairAmoeba::deallocate_smallsize()
+{
+  delete[] copt;
+  delete[] copm;
+  delete[] a_ualt;
+  delete[] ap_ualt;
+  delete[] b_ualt;
+  delete[] bp_ualt;
+  memory->destroy(c_ualt);
+  memory->destroy(cp_ualt);
+  delete[] bpred;
+  delete[] bpredp;
+  delete[] bpreds;
+  delete[] bpredps;
+  delete[] gear;
+  delete[] aspc;
+}
+
+/* ----------------------------------------------------------------------
+   set cutoffs, taper constants, PME params for a FF component
+------------------------------------------------------------------------- */
+
+void PairAmoeba::choose(int which)
+{
+  double off = 0.0;
+  double cut = 0.0;
+
+  // short-range only terms
+
+  if (which == HAL) {
+    off = vdwcut;
+    cut = vdwtaper;
+  } else if (which == REPULSE) {
+    off = repcut;
+    cut = reptaper;
+  } else if (which == QFER) {
+    off = ctrncut;
+    cut = ctrntaper;
+  } else if (which == DISP) {
+    off = dispcut;
+    cut = disptaper;
+    aewald = 0.0;
+  } else if (which == MPOLE) {
+    off = mpolecut;
+    cut = mpoletaper;
+    aewald = 0.0;
+  } else if (which == POLAR) {
+    off = ewaldcut;
+    cut = 0.99*off;   // not used
+    aewald = 0.0;
+  } else if (which == USOLV) {
+    off = usolvcut;
+    cut = 0.99*off;   // not used
+
+  // short-range + long-range terms
+
+  } else if (which == DISP_LONG) {
+    off = dispcut;
+    cut = 0.99*cut;   // not used
+    aewald = adewald;
+  } else if (which == MPOLE_LONG) {
+    off = mpolecut;
+    cut = 0.99*cut;   // not used
+    aewald = aeewald;
+  } else if (which == POLAR_LONG) {
+    off = ewaldcut;
+    cut = 0.99*off;   // not used
+    aewald = apewald;
+  }
+
+  off2 = off*off;
+  cut2 = cut*cut;
+
+  // taper coeffs
+
+  double denom = powint(off-cut,5);
+  c0 = off*off2 * (off2 - 5.0*off*cut + 10.0*cut2) / denom;
+  c1 = -30.0 * off2*cut2 / denom;
+  c2 = 30.0 * (off2*cut+off*cut2) / denom;
+  c3 = -10.0 * (off2 + 4.0*off*cut + cut2) / denom;
+  c4 = 15.0 * (off+cut) / denom;
+  c5 = -6.0 / denom;
+}
+
+/* ----------------------------------------------------------------------
+   compute mixing rules for all pairwise params on a per-class basis
+   override default mixing with VDWLPR entries in force field file
+   no vdwl14 terms are used by AMOEBA or HIPPO force fields
+------------------------------------------------------------------------- */
+
+void PairAmoeba::mix()
+{
+  int i,j,m;
+  double ei,ej,sei,sej,eij;
+  double ri,rj,sri,srj,rij;
+
+  double TWOSIX = pow(2.0,1.0/6.0);
+
+  for (i = 1; i <= n_amclass; i++) {
+    for (j = i; j <= n_amclass; j++) {
+
+      ei = vdwl_eps[i];
+      ej = vdwl_eps[j];
+      ri = vdwl_sigma[i];
+      rj = vdwl_sigma[j];
+
+      if (radius_type == SIGMA) {
+        ri *= TWOSIX;
+        rj *= TWOSIX;
+      }
+      if (radius_size == DIAMETER) {
+        ri *= 0.5;
+        rj *= 0.5;
+      }
+
+      sri = sqrt(ri);
+      ei = fabs(ei);
+      sei = sqrt(ei);
+      srj = sqrt(rj);
+      ej = fabs(ej);
+      sej = sqrt(ej);
+
+      if (ri == 0.0 && rj == 0.0) {
+        rij = 0.0;
+      } else if (radius_rule == ARITHMETIC) {
+        rij = ri + rj;
+      } else if (radius_rule == GEOMETRIC) {
+        rij = 2.0 * sri * srj;
+      } else if (radius_rule == CUBIC_MEAN) {
+        rij = 2.0 * (ri*ri*ri + rj*rj*rj) / (ri*ri + rj*rj);
+      } else {
+        rij = ri + rj;
+      }
+
+      if (ei == 0.0 && ej == 0.0) {
+        eij = 0.0;
+      } else if (epsilon_rule == ARITHMETIC) {
+        eij = 0.5 * (ei + ej);
+      } else if (epsilon_rule == GEOMETRIC) {
+        eij = sei * sej;
+      } else if (epsilon_rule == HARMONIC) {
+        eij = 2.0 * (ei*ej) / (ei+ej);
+      } else if (epsilon_rule == HHG) {
+        eij = 4.0 * (ei*ej) / ((sei+sej)*(sei+sej));
+      } else if (epsilon_rule == W_H) {
+        eij = 2.0 * (sei*sej) * powint(ri*rj,3) / (powint(ri,6) + powint(rj,6));
+      } else {
+        eij = sei * sej;
+      }
+
+      radmin[j][i] = radmin[i][j] = rij;
+      radmin4[j][i] = radmin4[i][j] = rij;
+      epsilon[j][i] = epsilon[i][j] = eij;
+      epsilon4[j][i] = epsilon4[i][j] = eij;
+    }
+  }
+
+  // override with VDWPR pairwise entries from force field file
+
+  for (m = 0; m < nvdwl_pair; m++) {
+    i = vdwl_class_pair[m][0];
+    j = vdwl_class_pair[m][1];
+    rij = vdwl_sigma_pair[m];
+    eij = vdwl_eps_pair[m];
+
+    if (radius_type == SIGMA) rij *= TWOSIX;
+
+    radmin[j][i] = radmin[i][j] = rij;
+    radmin4[j][i] = radmin4[i][j] = rij;
+    epsilon[j][i] = epsilon[i][j] = eij;
+    epsilon4[j][i] = epsilon4[i][j] = eij;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairAmoeba::extract(const char *str, int &dim)
+{
+  dim = 0;
+
+  if (strcmp(str,"amtype") == 0) return (void *) amtype;
+  if (strcmp(str,"atomic_num") == 0) return (void *) atomic_num;
+
+  if (strcmp(str,"bond_flag") == 0) return (void *) &bond_flag;
+  if (strcmp(str,"angle_flag") == 0) return (void *) &angle_flag;
+  if (strcmp(str,"dihedral_flag") == 0) return (void *) &dihedral_flag;
+  if (strcmp(str,"improper_flag") == 0) return (void *) &improper_flag;
+  if (strcmp(str,"urey_flag") == 0) return (void *) &urey_flag;
+  if (strcmp(str,"pitorsion_flag") == 0) return (void *) &pitorsion_flag;
+  if (strcmp(str,"bitorsion_flag") == 0) return (void *) &bitorsion_flag;
+
+  if (strcmp(str,"opbend_cubic") == 0) return (void *) &opbend_cubic;
+  if (strcmp(str,"opbend_quartic") == 0) return (void *) &opbend_quartic;
+  if (strcmp(str,"opbend_pentic") == 0) return (void *) &opbend_pentic;
+  if (strcmp(str,"opbend_sextic") == 0) return (void *) &opbend_sextic;
+
+  return nullptr;
+}
+
+/* ----------------------------------------------------------------------
+  grow local vectors and arrays if necessary
+  keep them all atom->nmax in length even if ghost storage not needed
+------------------------------------------------------------------------- */
+
+void PairAmoeba::grow_local()
+{
+ // free vectors and arrays
+
+  memory->destroy(xaxis2local);
+  memory->destroy(yaxis2local);
+  memory->destroy(zaxis2local);
+  memory->destroy(rpole);
+  memory->destroy(tq);
+
+  if (amoeba) {
+    memory->destroy(red2local);
+    memory->destroy(xred);
+  }
+
+  memory->destroy(uind);
+  memory->destroy(uinp);
+  memory->destroy(udirp);
+  if (poltyp == OPT) {
+    memory->destroy(uopt);
+    memory->destroy(uoptp);
+    memory->destroy(fopt);
+    memory->destroy(foptp);
+  }
+
+  memory->destroy(field);
+  memory->destroy(fieldp);
+  memory->destroy(ufld);
+  memory->destroy(dufld);
+  memory->destroy(rsd);
+  memory->destroy(rsdp);
+  memory->destroy(zrsd);
+  memory->destroy(zrsdp);
+
+  // multipole
+
+  memory->destroy(cmp);
+  memory->destroy(fmp);
+  memory->destroy(cphi);
+  memory->destroy(fphi);
+
+  // induce
+
+  memory->destroy(poli);
+  memory->destroy(conj);
+  memory->destroy(conjp);
+  memory->destroy(vec);
+  memory->destroy(vecp);
+  memory->destroy(udir);
+  memory->destroy(usum);
+  memory->destroy(usump);
+
+  memory->destroy(fuind);
+  memory->destroy(fuinp);
+  memory->destroy(fdip_phi1);
+  memory->destroy(fdip_phi2);
+  memory->destroy(fdip_sum_phi);
+  memory->destroy(dipfield1);
+  memory->destroy(dipfield2);
+
+  // polar
+
+  memory->destroy(fphid);
+  memory->destroy(fphip);
+  memory->destroy(fphidp);
+  memory->destroy(cphidp);
+
+  if (use_ewald || use_dewald) {
+    memory->destroy(thetai1);
+    memory->destroy(thetai2);
+    memory->destroy(thetai3);
+    memory->destroy(igrid);
+  }
+
+  // dipole and PCG neighbor lists
+
+  memory->destroy(numneigh_dipole);
+  memory->sfree(firstneigh_dipole);
+  memory->sfree(firstneigh_dipdip);
+
+  if (poltyp == MUTUAL && pcgprec) {
+    memory->destroy(numneigh_precond);
+    memory->sfree(firstneigh_precond);
+    memory->sfree(firstneigh_pcpc);
+  }
+
+  // reset nmax
+
+  nmax = atom->nmax;
+
+  // re-allocate vectors and arrays
+
+  memory->create(xaxis2local,nmax,"amoeba:xaxis2local");
+  memory->create(yaxis2local,nmax,"amoeba:yaxis2local");
+  memory->create(zaxis2local,nmax,"amoeba:zaxis2local");
+  memory->create(rpole,nmax,13,"amoeba:rpole");
+  memory->create(tq,nmax,3,"amoeba:tq");
+
+  if (amoeba) {
+    memory->create(red2local,nmax,"amoeba:red2local");
+    memory->create(xred,nmax,3,"amoeba:xred");
+  }
+
+  // note use of optorder+1 for uopt and uoptp
+
+  memory->create(uind,nmax,3,"amoeba:uind");
+  memory->create(uinp,nmax,3,"amoeba:uinp");
+  memory->create(udirp,nmax,3,"amoeba:uinp");
+  if (poltyp == OPT) {
+    memory->create(uopt,nmax,optorder+1,3,"amoeba:uopt");
+    memory->create(uoptp,nmax,optorder+1,3,"amoeba:uopt");
+    memory->create(fopt,nmax,optorder,10,"amoeba:fopt");
+    memory->create(foptp,nmax,optorder,10,"amoeba:foptp");
+  }
+
+  memory->create(field,nmax,3,"amoeba:field");
+  memory->create(fieldp,nmax,3,"amoeba:fieldp");
+  memory->create(ufld,nmax,3,"amoeba:ufld");
+  memory->create(dufld,nmax,6,"amoeba:dufld");
+  memory->create(rsd,nmax,3,"amoeba:rsd");
+  memory->create(rsdp,nmax,3,"amoeba:rsdp");
+  memory->create(zrsd,nmax,3,"amoeba:zrsd");
+  memory->create(zrsdp,nmax,3,"amoeba:zrsdp");
+
+  // multipole
+
+  memory->create(cmp,nmax,10,"ameoba/mpole:cmp");
+  memory->create(fmp,nmax,10,"ameoba/mpole:fmp");
+  memory->create(cphi,nmax,10,"ameoba/mpole:cphi");
+  memory->create(fphi,nmax,20,"ameoba/mpole:fphi");
+
+  // induce
+
+  memory->create(poli,nmax,"ameoba/induce:poli");
+  memory->create(conj,nmax,3,"ameoba/induce:conj");
+  memory->create(conjp,nmax,3,"ameoba/induce:conjp");
+  memory->create(vec,nmax,3,"ameoba/induce:vec");
+  memory->create(vecp,nmax,3,"ameoba/induce:vecp");
+  memory->create(udir,nmax,3,"ameoba/induce:udir");
+  memory->create(usum,nmax,3,"ameoba/induce:usum");
+  memory->create(usump,nmax,3,"ameoba/induce:usump");
+
+  memory->create(fuind,nmax,3,"ameoba/induce:fuind");
+  memory->create(fuinp,nmax,3,"ameoba/induce:fuinp");
+  memory->create(fdip_phi1,nmax,10,"ameoba/induce:fdip_phi1");
+  memory->create(fdip_phi2,nmax,10,"ameoba/induce:fdip_phi2");
+  memory->create(fdip_sum_phi,nmax,20,"ameoba/induce:fdip_dum_phi");
+  memory->create(dipfield1,nmax,3,"ameoba/induce:dipfield1");
+  memory->create(dipfield2,nmax,3,"ameoba/induce:dipfield2");
+
+  // polar
+
+  memory->create(fphid,nmax,10,"polar:fphid");
+  memory->create(fphip,nmax,10,"polar:fphip");
+  memory->create(fphidp,nmax,20,"polar:fphidp");
+  memory->create(cphidp,nmax,10,"polar:cphidp");
+
+  if (use_ewald || use_dewald) {
+    memory->create(thetai1,nmax,bsordermax,4,"amoeba:thetai1");
+    memory->create(thetai2,nmax,bsordermax,4,"amoeba:thetai2");
+    memory->create(thetai3,nmax,bsordermax,4,"amoeba:thetai3");
+    memory->create(igrid,nmax,3,"amoeba:igrid");
+  }
+
+  memory->create(numneigh_dipole,nmax,"amoeba:numneigh_dipole");
+  firstneigh_dipole = (int **)
+    memory->smalloc(nmax*sizeof(int *),"induce:firstneigh_dipole");
+  firstneigh_dipdip = (double **)
+    memory->smalloc(nmax*sizeof(double *),"induce:firstneigh_dipdip");
+
+  if (poltyp == MUTUAL && pcgprec) {
+    memory->create(numneigh_precond,nmax,"amoeba:numneigh_precond");
+    firstneigh_precond = (int **)
+      memory->smalloc(nmax*sizeof(int *),"induce:firstneigh_precond");
+    firstneigh_pcpc = (double **)
+      memory->smalloc(nmax*sizeof(double *),"induce:firstneigh_pcpc");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based arrays and FFTs
+------------------------------------------------------------------------- */
+
+double PairAmoeba::memory_usage()
+{
+  double bytes = 0.0;
+
+  bytes += (double) 3 * nmax * sizeof(int);       // xyz axis2local
+  bytes += (double) 13 * nmax * sizeof(double);   // rpole
+  bytes += (double) 3 * nmax * sizeof(double);    // tq
+
+  if (amoeba) {
+    bytes += (double) nmax * sizeof(int);          // red22local
+    bytes += (double) 3 * nmax * sizeof(double);   // xred
+  }
+
+  bytes += (double) 9 * nmax * sizeof(double);         // uind/uinp/udirp
+  if (poltyp == OPT) {
+    bytes += (double) 6 * (optorder+1) * nmax * sizeof(double);   // uopt/uoptp
+    bytes += (double) 20 * optorder * nmax * sizeof(double);      // fopt/foptp
+  }
+
+  bytes += (double) 15 * nmax * sizeof(double);   // field/fieldp/ufld/dufld
+  bytes += (double) 12 * nmax * sizeof(double);   // rsd/rsdp/zrsd/zrsdp
+
+  bytes += (double) 50 * nmax * sizeof(double);   // cmp/fmp/cphi/fphi
+
+  bytes += (double) nmax * sizeof(double);        // poli
+  bytes += (double) 12 * nmax * sizeof(double);   // conj/conjp/vec/vecp
+  bytes += (double) 9 * nmax * sizeof(double);    // udir/usum/usump
+
+  bytes += (double) 6 * nmax * sizeof(double);    // fuind/fuinp
+  bytes += (double) 20 * nmax * sizeof(double);   // fdip_phi1/fdip_phi1
+  bytes += (double) 20 * nmax * sizeof(double);   // fdip_sum_phi
+  bytes += (double) 6 * nmax * sizeof(double);    // dipfield1/dipfield2
+
+  bytes += (double) 50 * nmax * sizeof(double);   // fphid/fphip/fphidp/cphidp
+
+  if (use_ewald || use_dewald) {
+    bytes += (double) 12 * bsordermax * nmax *sizeof(double);   // theta123
+    bytes += (double) 3 * nmax *sizeof(int);                    // igrid
+  }
+
+  bytes += (double) nmax * sizeof(int);        // numneigh_dipole
+  bytes += (double) nmax * sizeof(int *);      // firstneigh_dipole
+  bytes += (double) nmax * sizeof(double *);   // firstneigh_dipdip
+  for (int i = 0; i < comm->nthreads; i++) {   // 2 neighbor lists
+    bytes += ipage_dipole[i].size();
+    bytes += dpage_dipdip[i].size();
+  }
+
+  if (poltyp == MUTUAL && pcgprec) {
+    bytes += (double) nmax * sizeof(int);        // numneigh_rpecond
+    bytes += (double) nmax * sizeof(int *);      // firstneigh_precond
+    bytes += (double) nmax * sizeof(double *);   // firstneigh_pcpc
+    for (int i = 0; i < comm->nthreads; i++) {   // 2 neighbor lists
+      bytes += ipage_precond[i].size();
+      bytes += dpage_pcpc[i].size();
+    }
+  }
+
+  return bytes;
+}
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
new file mode 100644
index 0000000000..84bc480062
--- /dev/null
+++ b/src/AMOEBA/pair_amoeba.h
@@ -0,0 +1,480 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(amoeba,PairAmoeba);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_AMOEBA_H
+#define LMP_PAIR_AMOEBA_H
+
+#include "lmpfftsettings.h"
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+#define SBBITS15 29
+#define NEIGHMASK15 0x1FFFFFFF
+
+class PairAmoeba : public Pair {
+ public:
+  PairAmoeba(class LAMMPS *);
+  ~PairAmoeba() override;
+  void compute(int, int) override;
+  void settings(int, char **) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+  double init_one(int, int) override;
+  void finish() override;
+
+  int pack_forward_comm(int, int *, double *, int, int *) override;
+  void unpack_forward_comm(int, int, double *) override;
+  int pack_reverse_comm(int, int, double *) override;
+  void unpack_reverse_comm(int, int *, double *) override;
+
+  void pack_forward_grid(int, void *, int, int *) override;
+  void unpack_forward_grid(int, void *, int, int *) override;
+  void pack_reverse_grid(int, void *, int, int *) override;
+  void unpack_reverse_grid(int, void *, int, int *) override;
+
+  void *extract(const char *, int &) override;
+  double memory_usage() override;
+
+ protected:
+  int nmax;                // allocation for owned+ghost
+  int cfstyle, crstyle;    // style of forward/reverse comm operations
+  int nualt;
+  double electric;
+  double rotate[3][3];    // rotation matrix
+
+  bool amoeba;               // which force field: amoeba == true, hippo == false
+  std::string mystyle;       // text label for style
+  int first_flag;            // 1 before first init_style()
+  int first_flag_compute;    // 1 before first call to compute()
+  int optlevel;
+
+  // turn on/off components of force field
+
+  int hal_flag, repulse_flag, qxfer_flag;
+  int disp_rspace_flag, disp_kspace_flag;
+  int polar_rspace_flag, polar_kspace_flag;
+  int mpole_rspace_flag, mpole_kspace_flag;
+  int bond_flag, angle_flag, dihedral_flag, improper_flag;
+  int urey_flag, pitorsion_flag, bitorsion_flag;
+
+  // DEBUG timers
+
+  double time_init, time_hal, time_repulse, time_disp;
+  double time_mpole, time_induce, time_polar, time_qxfer;
+
+  // energy/virial components
+
+  double ehal, erepulse, edisp, epolar, empole, eqxfer;
+  double virhal[6], virrepulse[6], virdisp[6], virpolar[6], virmpole[6], virqxfer[6];
+
+  // scalar values defined in force-field file
+
+  char *forcefield;    // FF name
+  double am_dielectric;
+
+  int opbendtype, vdwtype;
+  int radius_rule, radius_type, radius_size, epsilon_rule;
+
+  double bond_cubic, bond_quartic;
+  double angle_cubic, angle_quartic, angle_pentic, angle_sextic;
+  double opbend_cubic, opbend_quartic, opbend_pentic, opbend_sextic;
+  double torsion_unit;
+
+  int poltyp;
+
+  double special_hal[5];
+  double special_repel[5];
+  double special_disp[5];
+  double special_mpole[5];
+  double special_polar_pscale[5];
+  double special_polar_piscale[5];
+  double special_polar_wscale[5];
+
+  double polar_dscale, polar_uscale;
+
+  // scalar values defined in keyfile
+
+  double dhal, ghal;
+
+  double vdwcut, vdwtaper;
+  double repcut, reptaper;
+  double dispcut, disptaper;
+  double mpolecut, mpoletaper;
+  double ctrncut, ctrntaper;
+
+  double ewaldcut;
+  double dewaldcut;
+  double usolvcut;
+
+  int use_ewald, use_dewald;
+
+  int use_pred;
+  int politer, polpred;
+  int pcgprec, pcgguess;
+  double pcgpeek;
+  int tcgnab, optorder;
+  int maxualt;
+  double poleps;
+  double udiag;
+
+  int aeewald_key, apewald_key, adewald_key;
+  int pmegrid_key, dpmegrid_key;
+
+  // types and classes
+
+  int n_amtype;       // # of defined AMOEBA types, 1-N
+  int n_amclass;      // # of defined AMOEBA classes, 1-N
+  int max_amtype;     // allocation length of per-type data
+  int max_amclass;    // allocation length of per-class data
+
+  int *amtype_defined;     // 1 if type was defined in FF file
+  int *amclass_defined;    // 1 if class was defined in FF file
+  int *amtype2class;       // amt2c[i] = class which type I belongs to
+
+  // static per-atom properties, must persist as atoms migrate
+
+  int index_amtype, index_amgroup, index_redID;
+  int index_xyzaxis, index_polaxe, index_pval;
+
+  int *amtype;     // AMOEBA type, 1 to N_amtype
+  int *amgroup;    // AMOEBA polarization group, 1 to Ngroup
+
+  char *id_pole, *id_udalt, *id_upalt;
+  class FixStorePeratom *fixpole;     // stores pole = multipole components
+  class FixStorePeratom *fixudalt;    // stores udalt = induced dipole history
+  class FixStorePeratom *fixupalt;    // stores upalt = induced dipole history
+
+  // static per-type properties defined in force-field file
+
+  int *atomic_num;    // atomic number
+  int *valence;       // valence (# of possible bonds)
+  double *am_mass;    // atomic weight
+  double *am_q;       // charge
+  double **am_mu;     // dipole moment
+
+  double *polarity;    // for polar
+  double *pdamp;       // for polar
+  double *thole;       // for polar
+  double *dirdamp;     // for polar
+  int *npolgroup;      // # of other types in polarization group, per-type
+  int **polgroup;      // list of other types in polarization group, per-type
+
+  double *sizpr, *dmppr, *elepr;
+
+  // multipole frame info for each amtype, read from PRM file
+
+  int *nmultiframe;                 // # of frames for each type
+  int **mpaxis;                     // polaxe values
+  int **xpole, **ypole, **zpole;    // other types in xyz dirs for multipole frame
+  double ***fpole;                  // 13 values from file
+                                    // 0 = monopole, same as q
+                                    // 1,2,3 = 3 dipole components
+                                    // 4-12 = 9 quadrupole components
+
+  // static per-class properties defined in force-field file
+
+  double *vdwl_eps;          // Vdwl epsilon for each class of atom
+  double *vdwl_sigma;        // Vdwl sigma for each class of atom
+  double *kred;              // fraction that H atoms move towards bonded atom
+                             // used in Vdwl, 0.0 if not H atom
+  double *csix, *adisp;      // used in dispersion
+  double *chgct, *dmpct;     // used in charge transfer
+  double *pcore, *palpha;    // for multipole
+
+  int **vdwl_class_pair;      // Vdwl iclass/jclass for pair of classes
+  double *vdwl_eps_pair;      // Vdwl epsilon for pair of classes
+  double *vdwl_sigma_pair;    // Vdwl sigma for pair of classes
+  int nvdwl_pair;             // # of pairwise Vdwl entries in file
+  int max_vdwl_pair;          // size of allocated data for pairwise Vdwl
+
+  // vectors and arrays of small size
+
+  double *copt, *copm;    // 0:optorder in length
+  double *gear, *aspc;
+
+  double *a_ualt, *ap_ualt;                     // maxualt*(maxualt+1)/2 in length
+  double *b_ualt, *bp_ualt;                     // maxualt in length
+  double **c_ualt, **cp_ualt;                   // maxualt x maxualt in size
+                                                // indices NOT flipped vs Fortran
+  double *bpred, *bpredp, *bpreds, *bpredps;    // maxualt in length
+
+  double vmsave[6];    // multipole virial saved to use in polar
+
+  double csixpr;    // square of csix for all atoms
+
+  // params common to pairwise terms
+
+  double off2, cut2;
+  double c0, c1, c2, c3, c4, c5;
+
+  // Vdwl hal params - only for AMOEBA
+
+  double **radmin, **epsilon;
+  double **radmin4, **epsilon4;
+
+  // peratom values computed each step
+  // none of them persist with atoms
+  // some of them need communication to ghosts
+
+  double **rpole;    // multipole, comm to ghosts
+
+  int *xaxis2local, *yaxis2local, *zaxis2local;    // xyz axis IDs -> local indices
+                                                   // just for owned atoms
+                                                   // set to self if not defined
+
+  int *red2local;    // local indices of ired IDs, computed for owned and ghost
+  double **xred;     // altered coords for H atoms for Vdwl, comm to ghosts
+
+  double **tq;    // torque from pairwise multipole, reverse comm from ghosts
+
+  double **uind, **uinp;    // computed by induce, comm to ghosts
+  double **udirp;
+  double **rsd, **rsdp;    // used by induce, comm to ghosts
+
+  double **field, **fieldp;    // used by induce, reverse comm from ghosts
+  double ***uopt, ***uoptp;    // Nlocal x Optorder+1 x 3 arrays
+
+  double **ufld, **dufld;    // used by polar, reverse comm from ghosts
+  double **zrsd, **zrsdp;    // used by induce, reverse comm from ghosts
+
+  double ***uad, ***uap, ***ubd, ***ubp;    // used by TCG (not for now)
+
+  double ***fopt, ***foptp;    // computed in induce, used by polar, if OPT
+                               // Nlocal x optorder x 10
+
+  double *poli;
+  double **conj, **conjp;
+  double **vec, **vecp;
+  double **udir, **usum, **usump;
+
+  double **fuind, **fuinp;
+  double **fdip_phi1, **fdip_phi2, **fdip_sum_phi;
+  double **dipfield1, **dipfield2;
+
+  double **fphid, **fphip;
+  double **fphidp, **cphidp;
+
+  // derived local neighbor lists
+
+  int *numneigh_dipole;         // number of dipole neighs for each atom
+  int **firstneigh_dipole;      // ptr to each atom's dipole neigh indices
+  MyPage<int> *ipage_dipole;    // pages of neighbor indices for dipole neighs
+
+  double **firstneigh_dipdip;      // ptr to each atom's dip/dip values
+  MyPage<double> *dpage_dipdip;    // pages of dip/dip values for dipole neighs
+
+  int *numneigh_precond;         // number of precond neighs for each atom
+  int **firstneigh_precond;      // ptr to each atom's precond neigh indices
+  MyPage<int> *ipage_precond;    // pages of neighbor indices for precond neighs
+
+  double **firstneigh_pcpc;      // ptr to each atom's pc/pc values
+  MyPage<double> *dpage_pcpc;    // pages of pc/pc values for precond neighs
+
+  // KSpace data
+  // in indices = owned portion of grid in spatial decomp
+  // out indices = in + ghost grid cells
+  // fft indices = owned portion of grid in FFT decomp
+
+  int nefft1, nefft2, nefft3;    // for electrostatic PME operations
+  int ndfft1, ndfft2, ndfft3;    // for dispersion PME operations
+
+  int bseorder;      // for electrostatics
+  int bsporder;      // for polarization
+  int bsdorder;      // for dispersion
+  int bsordermax;    // max of 3 bsorder values
+
+  double aewald;     // current Ewald alpha
+  double aeewald;    // for electrostatics
+  double apewald;    // for polarization
+  double adewald;    // for dispersion
+
+  double *bsmod1, *bsmod2, *bsmod3;    // B-spline module along abc axes
+                                       // set to max of any nfft1,nfft2,nfft3
+
+  double ***thetai1, ***thetai2, ***thetai3;    // B-spline coeffs along abc axes
+                                                // Nlocal x max bsorder x 4
+
+  int **igrid;    // grid indices for each owned particle, Nlocal x 3
+
+  double **bsbuild;    // used internally in bsplgen, max-bsorder x max-bsorder
+                       // indices ARE flipped vs Fortran
+
+  // Kspace data for induce and polar
+
+  double *qfac;        // convoulution pre-factors
+  double *gridfft1;    // copy of p_kspace FFT grid
+
+  double **cmp, **fmp;    // Cartesian and fractional multipoles
+  double **cphi, **fphi;
+
+  // params for current KSpace solve and FFT being worked on
+
+  int nfft1, nfft2, nfft3;    // size of FFT
+  int bsorder;                // stencil size
+  double recip[3][3];         // indices NOT flipped vs Fortran
+  double ctf[10][10];         // indices NOT flipped vs Fortran
+  double ftc[10][10];         // indices NOT flipped vs Fortran
+
+  class AmoebaConvolution *m_kspace, *p_kspace, *pc_kspace, *d_kspace;
+  class AmoebaConvolution *i_kspace, *ic_kspace;
+
+  // FFT grid size factors
+
+  int nfactors;    // # of factors
+  int *factors;    // list of possible factors (2,3,5)
+
+  // components of force field
+
+  void hal();
+
+  void repulsion();
+  void damprep(double, double, double, double, double, double, double, double, int, double, double,
+               double *);
+
+  void dispersion();
+  void dispersion_real();
+  void dispersion_kspace();
+
+  void multipole();
+  void multipole_real();
+  void multipole_kspace();
+
+  void polar();
+  void polar_energy();
+  void polar_real();
+  void polar_kspace();
+  void damppole(double, int, double, double, double *, double *, double *);
+
+  void induce();
+  void ulspred();
+  void ufield0c(double **, double **);
+  void uscale0b(int, double **, double **, double **, double **);
+  void dfield0c(double **, double **);
+  void umutual1(double **, double **);
+  void umutual2b(double **, double **);
+  void udirect1(double **);
+  void udirect2b(double **, double **);
+  void dampmut(double, double, double, double *);
+  void dampdir(double, double, double, double *, double *);
+  void cholesky(int, double *, double *);
+
+  void charge_transfer();
+
+  // KSpace methods
+
+  void lattice();
+  void moduli();
+  void bspline(double, int, double *);
+  void dftmod(double *, double *, int, int);
+  void bspline_fill();
+  void bsplgen(double, double **);
+  void cmp_to_fmp(double **, double **);
+  void cart_to_frac();
+  void fphi_to_cphi(double **, double **);
+  void frac_to_cart();
+
+  void grid_mpole(double **, double ***);
+  void fphi_mpole(double ***, double **);
+  void grid_uind(double **, double **, double ****);
+  void fphi_uind(double ****, double **, double **, double **);
+  void grid_disp(double ***);
+
+  void kewald();
+  void kewald_parallel(int, int, int, int, int &, int &, int &, int &, int &, int &, int &, int &,
+                       int &, int &, int &, int &, int &, int &, int &, int &, int &, int &);
+  double ewaldcof(double);
+  int factorable(int);
+
+  // debug methods
+
+  FILE *fp_uind;
+  void dump6(FILE *, const char *, double, double **, double **);
+
+  // functions in pair_amoeba.cpp
+
+  void allocate();
+  void print_settings();
+
+  void initialize_vdwl();
+  void allocate_vdwl();
+  void deallocate_vdwl();
+
+  void initialize_smallsize();
+  void allocate_smallsize();
+  void deallocate_smallsize();
+
+  void assign_groups();
+  void pbc_xred();
+  void precond_neigh();
+  void choose(int);
+  void mix();
+  void zero_energy_force_virial();
+  void grow_local();
+
+  // functions in amoeba_utils.cpp
+
+  void kmpole();
+
+  void chkpole(int);
+  void rotmat(int);
+  void rotsite(int);
+
+  void add_onefive_neighbors();
+  void find_hydrogen_neighbors();
+  void find_multipole_neighbors();
+
+  void torque2force(int, double *, double *, double *, double *, double **);
+
+  // functions in file_amoeba.cpp
+
+  void set_defaults();
+  void read_prmfile(char *);
+  void read_keyfile(char *);
+
+  void initialize_type_class();
+  void allocate_type_class(int, int);
+  void deallocate_type_class();
+
+  void file_ffield(const std::vector<std::string> &, int);
+  void file_literature(const std::vector<std::string> &, int);
+  void file_atomtype(const std::vector<std::string> &, int);
+  void file_vdwl(const std::vector<std::string> &, int);
+  void file_vdwl_pair(const std::vector<std::string> &, int);
+  void file_bstretch(const std::vector<std::string> &, int);
+  void file_sbend(const std::vector<std::string> &, int);
+  void file_abend(const std::vector<std::string> &, int);
+  void file_pauli(const std::vector<std::string> &, int);
+  void file_dispersion(const std::vector<std::string> &, int);
+  void file_ub(const std::vector<std::string> &, int);
+  void file_outplane(const std::vector<std::string> &, int);
+  void file_torsion(const std::vector<std::string> &, int);
+  void file_pitorsion(const std::vector<std::string> &, int);
+  void file_multipole(const std::vector<std::string> &, int);
+  void file_charge_penetration(const std::vector<std::string> &, int);
+  void file_dippolar(const std::vector<std::string> &, int);
+  void file_charge_transfer(const std::vector<std::string> &, int);
+
+  // inline function for neighbor list unmasking
+
+  inline int sbmask15(int j) const { return j >> SBBITS15 & 7; }
+};
+}    // namespace LAMMPS_NS
+#endif
+#endif
diff --git a/src/AMOEBA/pair_hippo.cpp b/src/AMOEBA/pair_hippo.cpp
new file mode 100644
index 0000000000..d798ce2d4b
--- /dev/null
+++ b/src/AMOEBA/pair_hippo.cpp
@@ -0,0 +1,24 @@
+/* ----------------------------------------------------------------------
+   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 "pair_hippo.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairHippo::PairHippo(LAMMPS *lmp) : PairAmoeba(lmp)
+{
+  amoeba = false;
+  mystyle = "hippo";
+}
diff --git a/src/AMOEBA/pair_hippo.h b/src/AMOEBA/pair_hippo.h
new file mode 100644
index 0000000000..e8ad7a14ab
--- /dev/null
+++ b/src/AMOEBA/pair_hippo.h
@@ -0,0 +1,33 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(hippo,PairHippo);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_HIPPO_H
+#define LMP_PAIR_HIPPO_H
+
+#include "pair_amoeba.h"
+
+namespace LAMMPS_NS {
+
+class PairHippo : public PairAmoeba {
+ public:
+  PairHippo(class LAMMPS *);
+};
+}    // namespace LAMMPS_NS
+#endif
+#endif
diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp
index b019815cfa..67c1992912 100644
--- a/src/BPM/bond_bpm.cpp
+++ b/src/BPM/bond_bpm.cpp
@@ -84,9 +84,9 @@ void BondBPM::init_style()
 {
   if (id_fix_store_local) {
     auto ifix = modify->get_fix_by_id(id_fix_store_local);
-    if (!ifix) error->all(FLERR, "Cannot find fix store/local");
-    if (strcmp(ifix->style, "STORE_LOCAL") != 0)
-      error->all(FLERR, "Incorrect fix style matched, not store/local");
+    if (!ifix) error->all(FLERR, "Cannot find fix STORE/LOCAL id {}",id_fix_store_local);
+    if (strcmp(ifix->style, "STORE/LOCAL") != 0)
+      error->all(FLERR, "Incorrect fix style matched, not STORE/LOCAL: {}",ifix->style);
     fix_store_local = dynamic_cast<FixStoreLocal *>(ifix);
     fix_store_local->nvalues = nvalues;
   }
@@ -141,7 +141,7 @@ void BondBPM::init_style()
    global settings
    All args before store/local command are saved for potential args
      for specific bond BPM substyles
-   All args after optional store/local command are variables stored
+   All args after optional stode/local command are variables stored
      in the compute store/local
 ------------------------------------------------------------------------- */
 
@@ -202,7 +202,7 @@ void BondBPM::settings(int narg, char **arg)
     auto ifix = modify->get_fix_by_id(id_fix_store_local);
     if (!ifix)
       ifix = modify->add_fix(
-          fmt::format("{} all STORE_LOCAL {} {}", id_fix_store_local, store_local_freq, nvalues));
+          fmt::format("{} all STORE/LOCAL {} {}", id_fix_store_local, store_local_freq, nvalues));
     fix_store_local = dynamic_cast<FixStoreLocal *>(ifix);
 
     // Use property/atom to save reference positions as it can transfer to ghost atoms
diff --git a/src/CG-SDK/README b/src/CG-SDK/README
deleted file mode 100644
index c6bd90531e..0000000000
--- a/src/CG-SDK/README
+++ /dev/null
@@ -1,39 +0,0 @@
-This package implements 4 commands which can be used in a LAMMPS input
-script:
-
-pair_style lj/sdk
-pair_style lj/sdk/coul/long
-pair_style lj/sdk/coul/msm
-angle_style sdk
-
-These styles allow coarse grained MD simulations with the
-parametrization of Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007)
-(SDK), with extensions to simulate ionic liquids, electrolytes,
-lipids and charged amino acids.
-
-See the doc pages for these commands for details.
-
-There are example scripts for using this package in
-examples/PACKAGES/cgsdk
-
-This is the second generation implementation reducing the the clutter
-of the previous version. For many systems with long range
-electrostatics, it will be faster to use pair_style hybrid/overlay
-with lj/sdk and coul/long instead of the combined lj/sdk/coul/long
-style, since the number of charged atom types is usually small.
-To exploit this property, the use of the kspace_style pppm/cg is
-recommended over regular pppm.
-
-The person who created this package is Axel Kohlmeyer at Temple U
-(akohlmey at gmail.com).  Contact him directly if you have questions.
-
----------------------------------
-
-Thanks for contributions, support and testing goes to
-
-Wataru Shinoda (Nagoya University)
-Russell DeVane (Procter & Gamble)
-Michael L. Klein (Temple University, Philadelphia)
-Balasubramanian Sundaram (JNCASR, Bangalore)
-
-version: 1.0 / 2017-04-26
diff --git a/src/CG-SDK/Install.sh b/src/CG-SPICA/Install.sh
similarity index 66%
rename from src/CG-SDK/Install.sh
rename to src/CG-SPICA/Install.sh
index 8e2432343d..f8477c6e0c 100755
--- a/src/CG-SDK/Install.sh
+++ b/src/CG-SPICA/Install.sh
@@ -28,12 +28,12 @@ action () {
 
 # list of files with optional dependcies
 
-action angle_sdk.cpp
-action angle_sdk.h
-action lj_sdk_common.h
-action pair_lj_sdk.cpp
-action pair_lj_sdk.h
-action pair_lj_sdk_coul_long.cpp pppm.cpp
-action pair_lj_sdk_coul_long.h pppm.cpp
-action pair_lj_sdk_coul_msm.cpp msm.cpp
-action pair_lj_sdk_coul_msm.h msm.cpp
+action angle_spica.cpp
+action angle_spica.h
+action lj_spica_common.h
+action pair_lj_spica.cpp
+action pair_lj_spica.h
+action pair_lj_spica_coul_long.cpp pppm.cpp
+action pair_lj_spica_coul_long.h pppm.cpp
+action pair_lj_spica_coul_msm.cpp msm.cpp
+action pair_lj_spica_coul_msm.h msm.cpp
diff --git a/src/CG-SPICA/README b/src/CG-SPICA/README
new file mode 100644
index 0000000000..8a84a735a8
--- /dev/null
+++ b/src/CG-SPICA/README
@@ -0,0 +1,55 @@
+This package implements 4 commands which can be used in a LAMMPS input
+script:
+
+pair_style lj/spica
+pair_style lj/spica/coul/long
+pair_style lj/spica/coul/msm
+angle_style spica
+
+These styles allow coarse grained MD simulations with the
+parametrization of the SPICA (formerly called SDK) and the pSPICA
+force fields, to simulate biological or soft material systems.
+For details about the force fields using this implementation,
+see the following papers:
+  SDK    - Shinoda, DeVane, Klein, Mol Sim, 33, 27-36 (2007).
+  SPICA  - Seo, Shinoda, J Chem Theory Comput, 15, 762-774 (2019).
+  pSPICA - Miyazaki, Okazaki, Shinoda, J Chem Theory Comput, 16, 782-793 (2020).
+Summary information on these force fields can be found at this web site:
+https://www.spica-ff.org
+
+See the doc pages for these commands for details.
+
+There are example scripts for using this package in
+examples/PACKAGES/cgspica
+
+This is the third generation implementation (version 2.0) changing style
+names and adding a new function type. The following pair and angle styles
+are available for backward compatibility:
+  pair_style lj/sdk
+  pair_style lj/sdk/coul/long
+  pair_style lj/sdk/coul/msm
+  angle_style sdk
+
+The second generation implementation (version 1.0) is to reduce the clutter
+of the previous version. For many systems with long range
+electrostatics, it will be faster to use pair_style hybrid/overlay
+with lj/spica and coul/long instead of the combined lj/spica/coul/long
+style, since the number of charged atom types is usually small.
+To exploit this property, the use of the kspace_style pppm/cg is
+recommended over regular pppm.
+
+Original Author: Axel Kohlmeyer (akohlmey at gmail.com) at Temple U .
+Maintainers    : Yusuke Miyazaki (ymiyazaki93 at gmail.com) and
+                 Wataru Shinoda (shinoda at okayama-u.ac.jp) at Okayama U.
+Contact them if you have questions.
+
+---------------------------------
+
+Thanks for contributions, support and testing goes to
+
+Russell DeVane (Procter & Gamble)
+Michael L. Klein (Temple University, Philadelphia)
+Balasubramanian Sundaram (JNCASR, Bangalore)
+
+version: 1.0 / 2017-04-26
+version: 2.0 / 2022-07-08
diff --git a/src/CG-SDK/angle_sdk.cpp b/src/CG-SPICA/angle_spica.cpp
similarity index 89%
rename from src/CG-SDK/angle_sdk.cpp
rename to src/CG-SPICA/angle_spica.cpp
index 5e649d7846..ff19f29b75 100644
--- a/src/CG-SDK/angle_sdk.cpp
+++ b/src/CG-SPICA/angle_spica.cpp
@@ -16,38 +16,43 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 
    Variant of the harmonic angle potential for use with the
-   lj/sdk potential for coarse grained MD simulations.
+   lj/spica potential for coarse grained MD simulations.
 ------------------------------------------------------------------------- */
 
-#include "angle_sdk.h"
+#include "angle_spica.h"
 
-#include <cmath>
 #include "atom.h"
-#include "neighbor.h"
-#include "pair.h"
-#include "domain.h"
 #include "comm.h"
+#include "domain.h"
+#include "error.h"
 #include "force.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "neighbor.h"
+#include "pair.h"
 
+#include <cmath>
 
-#include "lj_sdk_common.h"
+#include "lj_spica_common.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
-using namespace LJSDKParms;
+using namespace LJSPICAParms;
 
 #define SMALL 0.001
 
 /* ---------------------------------------------------------------------- */
 
-AngleSDK::AngleSDK(LAMMPS *lmp) : Angle(lmp) { repflag = 0;}
+AngleSPICA::AngleSPICA(LAMMPS *lmp) :
+    Angle(lmp), k(nullptr), theta0(nullptr), lj_type(nullptr), lj1(nullptr), lj2(nullptr),
+    lj3(nullptr), lj4(nullptr), rminsq(nullptr), emin(nullptr)
+{
+  repflag = 0;
+}
 
 /* ---------------------------------------------------------------------- */
 
-AngleSDK::~AngleSDK()
+AngleSPICA::~AngleSPICA()
 {
   if (allocated) {
     memory->destroy(setflag);
@@ -61,7 +66,7 @@ AngleSDK::~AngleSDK()
 
 /* ---------------------------------------------------------------------- */
 
-void AngleSDK::compute(int eflag, int vflag)
+void AngleSPICA::compute(int eflag, int vflag)
 {
   int i1,i2,i3,n,type;
   double delx1,dely1,delz1,delx2,dely2,delz2,delx3,dely3,delz3;
@@ -158,6 +163,13 @@ void AngleSDK::compute(int eflag, int vflag)
 
           f13 = r6inv*(lj1[type1][type3]*r6inv - lj2[type1][type3]);
           if (eflag) e13 = r6inv*(lj3[type1][type3]*r6inv - lj4[type1][type3]);
+
+        } else if (ljt == LJ12_5) {
+          const double r5inv = r2inv*r2inv*sqrt(r2inv);
+          const double r7inv = r5inv*r2inv;
+
+          f13 = r5inv*(lj1[type1][type3]*r7inv - lj2[type1][type3]);
+          if (eflag) e13 = r5inv*(lj3[type1][type3]*r7inv - lj4[type1][type3]);
         }
 
         // make sure energy is 0.0 at the cutoff.
@@ -217,7 +229,7 @@ void AngleSDK::compute(int eflag, int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-void AngleSDK::allocate()
+void AngleSPICA::allocate()
 {
   allocated = 1;
   int n = atom->nangletypes;
@@ -234,7 +246,7 @@ void AngleSDK::allocate()
    set coeffs for one or more types
 ------------------------------------------------------------------------- */
 
-void AngleSDK::coeff(int narg, char **arg)
+void AngleSPICA::coeff(int narg, char **arg)
 {
   if ((narg < 3) || (narg > 6))
     error->all(FLERR,"Incorrect args for angle coefficients");
@@ -278,21 +290,21 @@ void AngleSDK::coeff(int narg, char **arg)
    error check and initialize all values needed for force computation
 ------------------------------------------------------------------------- */
 
-void AngleSDK::init_style()
+void AngleSPICA::init_style()
 {
 
-  // make sure we use an SDK pair_style and that we need the 1-3 repulsion
+  // make sure we use an SPICA pair_style and that we need the 1-3 repulsion
 
   repflag = 0;
   for (int i = 1; i <= atom->nangletypes; i++)
     if (repscale[i] > 0.0) repflag = 1;
 
-  // set up pointers to access SDK LJ parameters for 1-3 interactions
+  // set up pointers to access SPICA LJ parameters for 1-3 interactions
 
   if (repflag) {
     int itmp;
     if (force->pair == nullptr)
-      error->all(FLERR,"Angle style SDK requires use of a compatible with Pair style");
+      error->all(FLERR,"Angle style SPICA requires use of a compatible with Pair style");
 
     lj1 = (double **) force->pair->extract("lj1",itmp);
     lj2 = (double **) force->pair->extract("lj2",itmp);
@@ -303,13 +315,13 @@ void AngleSDK::init_style()
     emin = (double **) force->pair->extract("emin",itmp);
 
     if (!lj1 || !lj2 || !lj3 || !lj4 || !lj_type || !rminsq || !emin)
-      error->all(FLERR,"Angle style SDK is incompatible with Pair style");
+      error->all(FLERR,"Angle style SPICA is incompatible with Pair style");
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
-double AngleSDK::equilibrium_angle(int i)
+double AngleSPICA::equilibrium_angle(int i)
 {
   return theta0[i];
 }
@@ -318,7 +330,7 @@ double AngleSDK::equilibrium_angle(int i)
    proc 0 writes out coeffs to restart file
 ------------------------------------------------------------------------- */
 
-void AngleSDK::write_restart(FILE *fp)
+void AngleSPICA::write_restart(FILE *fp)
 {
   fwrite(&k[1],sizeof(double),atom->nangletypes,fp);
   fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp);
@@ -329,7 +341,7 @@ void AngleSDK::write_restart(FILE *fp)
    proc 0 reads coeffs from restart file, bcasts them
 ------------------------------------------------------------------------- */
 
-void AngleSDK::read_restart(FILE *fp)
+void AngleSPICA::read_restart(FILE *fp)
 {
   allocate();
 
@@ -349,7 +361,7 @@ void AngleSDK::read_restart(FILE *fp)
    proc 0 writes to data file
 ------------------------------------------------------------------------- */
 
-void AngleSDK::write_data(FILE *fp)
+void AngleSPICA::write_data(FILE *fp)
 {
   for (int i = 1; i <= atom->nangletypes; i++)
     fprintf(fp,"%d %g %g\n",i,k[i],theta0[i]/MY_PI*180.0);
@@ -357,7 +369,7 @@ void AngleSDK::write_data(FILE *fp)
 
 /* ---------------------------------------------------------------------- */
 
-void AngleSDK::ev_tally13(int i, int j, int nlocal, int newton_bond,
+void AngleSPICA::ev_tally13(int i, int j, int nlocal, int newton_bond,
                           double evdwl, double fpair,
                           double delx, double dely, double delz)
 {
@@ -439,7 +451,7 @@ void AngleSDK::ev_tally13(int i, int j, int nlocal, int newton_bond,
 
 /* ---------------------------------------------------------------------- */
 
-double AngleSDK::single(int type, int i1, int i2, int i3)
+double AngleSPICA::single(int type, int i1, int i2, int i3)
 {
   double **x = atom->x;
 
@@ -493,6 +505,12 @@ double AngleSDK::single(int type, int i1, int i2, int i3)
         const double r6inv = r2inv*r2inv*r2inv;
 
         e13 = r6inv*(lj3[type1][type3]*r6inv - lj4[type1][type3]);
+
+      } else if (ljt == LJ12_5) {
+        const double r5inv = r2inv*r2inv*sqrt(r2inv);
+        const double r7inv = r5inv*r2inv;
+
+        e13 = r5inv*(lj3[type1][type3]*r7inv - lj4[type1][type3]);
       }
 
       // make sure energy is 0.0 at the cutoff.
diff --git a/src/CG-SDK/angle_sdk.h b/src/CG-SPICA/angle_spica.h
similarity index 85%
rename from src/CG-SDK/angle_sdk.h
rename to src/CG-SPICA/angle_spica.h
index 0db35444bf..e270ee5de5 100644
--- a/src/CG-SDK/angle_sdk.h
+++ b/src/CG-SPICA/angle_spica.h
@@ -13,21 +13,22 @@
 
 #ifdef ANGLE_CLASS
 // clang-format off
-AngleStyle(sdk,AngleSDK);
+AngleStyle(spica,AngleSPICA);
+AngleStyle(sdk,AngleSPICA);
 // clang-format on
 #else
 
-#ifndef LMP_ANGLE_SDK_H
-#define LMP_ANGLE_SDK_H
+#ifndef LMP_ANGLE_SPICA_H
+#define LMP_ANGLE_SPICA_H
 
 #include "angle.h"
 
 namespace LAMMPS_NS {
 
-class AngleSDK : public Angle {
+class AngleSPICA : public Angle {
  public:
-  AngleSDK(class LAMMPS *);
-  ~AngleSDK() override;
+  AngleSPICA(class LAMMPS *);
+  ~AngleSPICA() override;
   void compute(int, int) override;
   void coeff(int, char **) override;
   void init_style() override;
@@ -42,7 +43,7 @@ class AngleSDK : public Angle {
 
   // scaling factor for repulsive 1-3 interaction
   double *repscale;
-  // parameters from SDK pair style
+  // parameters from SPICA pair style
   int **lj_type;
   double **lj1, **lj2, **lj3, **lj4;
   double **rminsq, **emin;
diff --git a/src/CG-SDK/lj_sdk_common.h b/src/CG-SPICA/lj_spica_common.h
similarity index 77%
rename from src/CG-SDK/lj_sdk_common.h
rename to src/CG-SPICA/lj_spica_common.h
index 1157b89521..656b5dedb6 100644
--- a/src/CG-SDK/lj_sdk_common.h
+++ b/src/CG-SPICA/lj_spica_common.h
@@ -14,20 +14,21 @@
 /* ----------------------------------------------------------------------
    Common data for the Shinoda, DeVane, Klein (SDK) coarse grain model
    Contributing author: Axel Kohlmeyer (Temple U)
+   Contributing author (added LJ12_5) : Yusuke Miyazaki (Okayama U)
 ------------------------------------------------------------------------- */
 
-#ifndef LMP_LJ_SDK_COMMON_H
-#define LMP_LJ_SDK_COMMON_H
+#ifndef LMP_LJ_SPICA_COMMON_H
+#define LMP_LJ_SPICA_COMMON_H
 
 #include <cstring>
 
 namespace LAMMPS_NS {
-namespace LJSDKParms {
+namespace LJSPICAParms {
 
   // LJ type flags. list of supported LJ exponent combinations
-  enum { LJ_NOT_SET = 0, LJ9_6, LJ12_4, LJ12_6, NUM_LJ_TYPES };
+  enum { LJ_NOT_SET = 0, LJ9_6, LJ12_4, LJ12_6, LJ12_5, NUM_LJ_TYPES };
 
-#if defined(LMP_NEED_SDK_FIND_LJ_TYPE)
+#if defined(LMP_NEED_SPICA_FIND_LJ_TYPE)
   static int find_lj_type(const char *label, const char *const *const list)
   {
     for (int i = 0; i < NUM_LJ_TYPES; ++i)
@@ -38,11 +39,11 @@ namespace LJSDKParms {
 #endif
 
   // clang-format off
-  static const char *const lj_type_list[] = {"none", "lj9_6", "lj12_4",         "lj12_6"};
-  static constexpr double lj_prefact[]    = {0.0,     6.75,    2.59807621135332,  4.0};
-  static constexpr double lj_pow1[]       = {0.0,     9.00,   12.0,              12.0};
-  static constexpr double lj_pow2[]       = {0.0,     6.00,    4.0,               6.0};
+  static const char *const lj_type_list[] = {"none", "lj9_6", "lj12_4",          "lj12_6", "lj12_5"};
+  static constexpr double lj_prefact[]    = {0.0,     6.75,    2.59807621135332,  4.0,      3.20377984125109};
+  static constexpr double lj_pow1[]       = {0.0,     9.00,   12.0,              12.0,     12.0};
+  static constexpr double lj_pow2[]       = {0.0,     6.00,    4.0,               6.0,      5.0};
   // clang-format on
-}    // namespace LJSDKParms
+}    // namespace LJSPICAParms
 }    // namespace LAMMPS_NS
 #endif
diff --git a/src/CG-SDK/pair_lj_sdk.cpp b/src/CG-SPICA/pair_lj_spica.cpp
similarity index 89%
rename from src/CG-SDK/pair_lj_sdk.cpp
rename to src/CG-SPICA/pair_lj_spica.cpp
index 597c1d59c4..32af30cd2b 100644
--- a/src/CG-SDK/pair_lj_sdk.cpp
+++ b/src/CG-SPICA/pair_lj_spica.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -17,27 +16,29 @@
    This style is a simplified re-implementation of the CG/CMM pair style
 ------------------------------------------------------------------------- */
 
-#include "pair_lj_sdk.h"
+#include "pair_lj_spica.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
 
 #include <cmath>
 #include <cstring>
-#include "atom.h"
-#include "comm.h"
-#include "force.h"
-#include "neigh_list.h"
-#include "memory.h"
-#include "error.h"
 
-
-#define LMP_NEED_SDK_FIND_LJ_TYPE 1
-#include "lj_sdk_common.h"
+#define LMP_NEED_SPICA_FIND_LJ_TYPE 1
+#include "lj_spica_common.h"
 
 using namespace LAMMPS_NS;
-using namespace LJSDKParms;
+using namespace LJSPICAParms;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJSDK::PairLJSDK(LAMMPS *lmp) : Pair(lmp)
+PairLJSPICA::PairLJSPICA(LAMMPS *lmp) :
+    Pair(lmp), lj_type(nullptr), cut(nullptr), epsilon(nullptr), sigma(nullptr), lj1(nullptr),
+    lj2(nullptr), lj3(nullptr), lj4(nullptr), offset(nullptr), rminsq(nullptr), emin(nullptr)
 {
   respa_enable = 0;
   single_enable = 1;
@@ -46,7 +47,7 @@ PairLJSDK::PairLJSDK(LAMMPS *lmp) : Pair(lmp)
 
 /* ---------------------------------------------------------------------- */
 
-PairLJSDK::~PairLJSDK()
+PairLJSPICA::~PairLJSPICA()
 {
   if (copymode) return;
 
@@ -71,9 +72,10 @@ PairLJSDK::~PairLJSDK()
   }
 }
 
+// clang-format off
 /* ---------------------------------------------------------------------- */
 
-void PairLJSDK::compute(int eflag, int vflag)
+void PairLJSPICA::compute(int eflag, int vflag)
 {
   ev_init(eflag,vflag);
 
@@ -96,7 +98,7 @@ void PairLJSDK::compute(int eflag, int vflag)
 /* ---------------------------------------------------------------------- */
 
 template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
-void PairLJSDK::eval()
+void PairLJSPICA::eval()
 {
   int i,j,ii,jj,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
@@ -170,6 +172,16 @@ void PairLJSDK::eval()
           if (EFLAG)
             evdwl = r6inv*(lj3[itype][jtype]*r6inv
                            - lj4[itype][jtype]) - offset[itype][jtype];
+
+        } else if (ljt == LJ12_5) {
+          const double r5inv = r2inv*r2inv*sqrt(r2inv);
+          const double r7inv = r5inv*r2inv;
+          forcelj = r5inv*(lj1[itype][jtype]*r7inv
+                                - lj2[itype][jtype]);
+          if (EFLAG)
+            evdwl = r5inv*(lj3[itype][jtype]*r7inv
+                           - lj4[itype][jtype]) - offset[itype][jtype];
+
         } else continue;
 
         fpair = factor_lj*forcelj*r2inv;
@@ -198,7 +210,7 @@ void PairLJSDK::eval()
    allocate all arrays
 ------------------------------------------------------------------------- */
 
-void PairLJSDK::allocate()
+void PairLJSPICA::allocate()
 {
   allocated = 1;
   int n = atom->ntypes;
@@ -233,7 +245,7 @@ void PairLJSDK::allocate()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairLJSDK::settings(int narg, char **arg)
+void PairLJSPICA::settings(int narg, char **arg)
 {
   if (narg != 1) error->all(FLERR,"Illegal pair_style command");
 
@@ -253,7 +265,7 @@ void PairLJSDK::settings(int narg, char **arg)
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
 
-void PairLJSDK::coeff(int narg, char **arg)
+void PairLJSPICA::coeff(int narg, char **arg)
 {
   if (narg < 5 || narg > 6) error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
@@ -291,10 +303,10 @@ void PairLJSDK::coeff(int narg, char **arg)
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double PairLJSDK::init_one(int i, int j)
+double PairLJSPICA::init_one(int i, int j)
 {
   if (setflag[i][j] == 0)
-    error->all(FLERR,"No mixing support for lj/sdk. "
+    error->all(FLERR,"No mixing support for lj/spica. "
                "Coefficients for all pairs need to be set explicitly.");
 
   const int ljt = lj_type[i][j];
@@ -321,7 +333,7 @@ double PairLJSDK::init_one(int i, int j)
   offset[j][i] = offset[i][j];
   lj_type[j][i] = lj_type[i][j];
 
-  // compute derived parameters for SDK angle potential
+  // compute derived parameters for SPICA angle potential
 
   const double eps = epsilon[i][j];
   const double sig = sigma[i][j];
@@ -338,7 +350,7 @@ double PairLJSDK::init_one(int i, int j)
   // count total # of atoms of type I and J via Allreduce
 
   if (tail_flag)
-    error->all(FLERR,"Tail flag not supported by lj/sdk pair style");
+    error->all(FLERR,"Tail flag not supported by lj/spica pair style");
 
   return cut[i][j];
 }
@@ -347,7 +359,7 @@ double PairLJSDK::init_one(int i, int j)
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairLJSDK::write_restart(FILE *fp)
+void PairLJSPICA::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
@@ -368,7 +380,7 @@ void PairLJSDK::write_restart(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairLJSDK::read_restart(FILE *fp)
+void PairLJSPICA::read_restart(FILE *fp)
 {
   read_restart_settings(fp);
   allocate();
@@ -398,7 +410,7 @@ void PairLJSDK::read_restart(FILE *fp)
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairLJSDK::write_restart_settings(FILE *fp)
+void PairLJSPICA::write_restart_settings(FILE *fp)
 {
   fwrite(&cut_global,sizeof(double),1,fp);
   fwrite(&offset_flag,sizeof(int),1,fp);
@@ -410,7 +422,7 @@ void PairLJSDK::write_restart_settings(FILE *fp)
    proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairLJSDK::read_restart_settings(FILE *fp)
+void PairLJSPICA::read_restart_settings(FILE *fp)
 {
   int me = comm->me;
   if (me == 0) {
@@ -426,12 +438,12 @@ void PairLJSDK::read_restart_settings(FILE *fp)
 }
 
 /* ----------------------------------------------------------------------
-   lj/sdk does not support per atom type output with mixing
+   lj/spica does not support per atom type output with mixing
 ------------------------------------------------------------------------- */
 
-void PairLJSDK::write_data(FILE *)
+void PairLJSPICA::write_data(FILE *)
 {
-  error->one(FLERR, "Pair style lj/sdk requires using "
+  error->one(FLERR, "Pair style lj/spica requires using "
              "write_data with the 'pair ij' option");
 }
 
@@ -439,7 +451,7 @@ void PairLJSDK::write_data(FILE *)
    proc 0 writes all pairs to data file
 ------------------------------------------------------------------------- */
 
-void PairLJSDK::write_data_all(FILE *fp)
+void PairLJSPICA::write_data_all(FILE *fp)
 {
   for (int i = 1; i <= atom->ntypes; i++)
     for (int j = i; j <= atom->ntypes; j++)
@@ -449,7 +461,7 @@ void PairLJSDK::write_data_all(FILE *fp)
 
 /* ---------------------------------------------------------------------- */
 
-double PairLJSDK::single(int, int, int itype, int jtype, double rsq,
+double PairLJSPICA::single(int, int, int itype, int jtype, double rsq,
                          double, double factor_lj, double &fforce)
 {
 
@@ -475,7 +487,7 @@ double PairLJSDK::single(int, int, int itype, int jtype, double rsq,
 
 /* ---------------------------------------------------------------------- */
 
-void *PairLJSDK::extract(const char *str, int &dim)
+void *PairLJSPICA::extract(const char *str, int &dim)
 {
   dim = 2;
   if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
@@ -492,7 +504,7 @@ void *PairLJSDK::extract(const char *str, int &dim)
 
 /* ---------------------------------------------------------------------- */
 
-double PairLJSDK::memory_usage()
+double PairLJSPICA::memory_usage()
 {
   double bytes = Pair::memory_usage();
   int n = atom->ntypes;
diff --git a/src/CG-SDK/pair_lj_sdk.h b/src/CG-SPICA/pair_lj_spica.h
similarity index 88%
rename from src/CG-SDK/pair_lj_sdk.h
rename to src/CG-SPICA/pair_lj_spica.h
index 28cef78d44..6c016ccd7c 100644
--- a/src/CG-SDK/pair_lj_sdk.h
+++ b/src/CG-SPICA/pair_lj_spica.h
@@ -17,21 +17,22 @@
 
 #ifdef PAIR_CLASS
 // clang-format off
-PairStyle(lj/sdk,PairLJSDK);
+PairStyle(lj/spica,PairLJSPICA);
+PairStyle(lj/sdk,PairLJSPICA);
 // clang-format on
 #else
 
-#ifndef LMP_PAIR_LJ_SDK_H
-#define LMP_PAIR_LJ_SDK_H
+#ifndef LMP_PAIR_LJ_SPICA_H
+#define LMP_PAIR_LJ_SPICA_H
 
 #include "pair.h"
 
 namespace LAMMPS_NS {
 
-class PairLJSDK : public Pair {
+class PairLJSPICA : public Pair {
  public:
-  PairLJSDK(LAMMPS *);
-  ~PairLJSDK() override;
+  PairLJSPICA(LAMMPS *);
+  ~PairLJSPICA() override;
   void compute(int, int) override;
   void settings(int, char **) override;
   void coeff(int, char **) override;
@@ -54,7 +55,7 @@ class PairLJSDK : public Pair {
   double **lj1, **lj2, **lj3, **lj4, **offset;
 
   // cutoff and offset for minimum of LJ potential
-  // to be used in SDK angle potential, which
+  // to be used in SPICA angle potential, which
   // uses only the repulsive part of the potential
 
   double **rminsq, **emin;
diff --git a/src/CG-SDK/pair_lj_sdk_coul_long.cpp b/src/CG-SPICA/pair_lj_spica_coul_long.cpp
similarity index 89%
rename from src/CG-SDK/pair_lj_sdk_coul_long.cpp
rename to src/CG-SPICA/pair_lj_spica_coul_long.cpp
index e1d79789b8..9b32f8eafb 100644
--- a/src/CG-SDK/pair_lj_sdk_coul_long.cpp
+++ b/src/CG-SPICA/pair_lj_spica_coul_long.cpp
@@ -16,7 +16,7 @@
    This style is a simplified re-implementation of the CG/CMM pair style
 ------------------------------------------------------------------------- */
 
-#include "pair_lj_sdk_coul_long.h"
+#include "pair_lj_spica_coul_long.h"
 
 #include "atom.h"
 #include "comm.h"
@@ -30,11 +30,11 @@
 #include <cmath>
 #include <cstring>
 
-#define LMP_NEED_SDK_FIND_LJ_TYPE 1
-#include "lj_sdk_common.h"
+#define LMP_NEED_SPICA_FIND_LJ_TYPE 1
+#include "lj_spica_common.h"
 
 using namespace LAMMPS_NS;
-using namespace LJSDKParms;
+using namespace LJSPICAParms;
 
 #define EWALD_F 1.12837917
 #define EWALD_P 0.3275911
@@ -46,7 +46,10 @@ using namespace LJSDKParms;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJSDKCoulLong::PairLJSDKCoulLong(LAMMPS *lmp) : Pair(lmp)
+PairLJSPICACoulLong::PairLJSPICACoulLong(LAMMPS *lmp) :
+    Pair(lmp), lj_type(nullptr), cut_lj(nullptr), cut_ljsq(nullptr),
+    epsilon(nullptr), sigma(nullptr), lj1(nullptr), lj2(nullptr), lj3(nullptr),
+    lj4(nullptr), offset(nullptr), rminsq(nullptr), emin(nullptr)
 {
   ewaldflag = pppmflag = 1;
   respa_enable = 0;
@@ -56,7 +59,7 @@ PairLJSDKCoulLong::PairLJSDKCoulLong(LAMMPS *lmp) : Pair(lmp)
 
 /* ---------------------------------------------------------------------- */
 
-PairLJSDKCoulLong::~PairLJSDKCoulLong()
+PairLJSPICACoulLong::~PairLJSPICACoulLong()
 {
   if (allocated) {
     memory->destroy(setflag);
@@ -83,7 +86,7 @@ PairLJSDKCoulLong::~PairLJSDKCoulLong()
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJSDKCoulLong::compute(int eflag, int vflag)
+void PairLJSPICACoulLong::compute(int eflag, int vflag)
 {
   ev_init(eflag, vflag);
 
@@ -111,7 +114,7 @@ void PairLJSDKCoulLong::compute(int eflag, int vflag)
 
 /* ---------------------------------------------------------------------- */
 
-template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairLJSDKCoulLong::eval()
+template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairLJSPICACoulLong::eval()
 {
   int i, ii, j, jj, jtype, itable;
   double qtmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair;
@@ -223,6 +226,14 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairLJSDKCoulLong::eval()
             if (EFLAG)
               evdwl =
                   r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
+
+          } else if (ljt == LJ12_5) {
+            const double r5inv = r2inv * r2inv * sqrt(r2inv);
+            const double r7inv = r5inv * r2inv;
+            forcelj = r5inv * (lj1[itype][jtype] * r7inv - lj2[itype][jtype]);
+            if (EFLAG)
+              evdwl =
+                  r5inv * (lj3[itype][jtype] * r7inv - lj4[itype][jtype]) - offset[itype][jtype];
           }
           forcelj *= factor_lj;
           if (EFLAG) evdwl *= factor_lj;
@@ -252,7 +263,7 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairLJSDKCoulLong::eval()
    allocate all arrays
 ------------------------------------------------------------------------- */
 
-void PairLJSDKCoulLong::allocate()
+void PairLJSPICACoulLong::allocate()
 {
   allocated = 1;
   int np1 = atom->ntypes + 1;
@@ -288,7 +299,7 @@ void PairLJSDKCoulLong::allocate()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairLJSDKCoulLong::settings(int narg, char **arg)
+void PairLJSPICACoulLong::settings(int narg, char **arg)
 {
   if (narg < 1 || narg > 2) error->all(FLERR, "Illegal pair_style command");
 
@@ -312,7 +323,7 @@ void PairLJSDKCoulLong::settings(int narg, char **arg)
    set coeffs for one or more type pairs
 ------------------------------------------------------------------------- */
 
-void PairLJSDKCoulLong::coeff(int narg, char **arg)
+void PairLJSPICACoulLong::coeff(int narg, char **arg)
 {
   if (narg < 5 || narg > 6) error->all(FLERR, "Incorrect args for pair coefficients");
   if (!allocated) allocate();
@@ -349,7 +360,7 @@ void PairLJSDKCoulLong::coeff(int narg, char **arg)
    init specific to this pair style
 ------------------------------------------------------------------------- */
 
-void PairLJSDKCoulLong::init_style()
+void PairLJSPICACoulLong::init_style()
 {
   if (!atom->q_flag) error->all(FLERR, "Pair style lj/cut/coul/long requires atom attribute q");
 
@@ -371,11 +382,11 @@ void PairLJSDKCoulLong::init_style()
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */
 
-double PairLJSDKCoulLong::init_one(int i, int j)
+double PairLJSPICACoulLong::init_one(int i, int j)
 {
   if (setflag[i][j] == 0)
     error->all(FLERR,
-               "No mixing support for lj/sdk/coul/long. "
+               "No mixing support for lj/spica/coul/long. "
                "Coefficients for all pairs need to be set explicitly.");
 
   const int ljt = lj_type[i][j];
@@ -406,7 +417,7 @@ double PairLJSDKCoulLong::init_one(int i, int j)
   offset[j][i] = offset[i][j];
   lj_type[j][i] = lj_type[i][j];
 
-  // compute LJ derived parameters for SDK angle potential (LJ only!)
+  // compute LJ derived parameters for SPICA angle potential (LJ only!)
 
   const double eps = epsilon[i][j];
   const double sig = sigma[i][j];
@@ -422,7 +433,7 @@ double PairLJSDKCoulLong::init_one(int i, int j)
   // compute I,J contribution to long-range tail correction
   // count total # of atoms of type I and J via Allreduce
 
-  if (tail_flag) error->all(FLERR, "Tail flag not supported by lj/sdk/coul/long pair style");
+  if (tail_flag) error->all(FLERR, "Tail flag not supported by lj/spica/coul/long pair style");
 
   return cut;
 }
@@ -431,7 +442,7 @@ double PairLJSDKCoulLong::init_one(int i, int j)
   proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairLJSDKCoulLong::write_restart(FILE *fp)
+void PairLJSPICACoulLong::write_restart(FILE *fp)
 {
   write_restart_settings(fp);
 
@@ -452,7 +463,7 @@ void PairLJSDKCoulLong::write_restart(FILE *fp)
   proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairLJSDKCoulLong::read_restart(FILE *fp)
+void PairLJSPICACoulLong::read_restart(FILE *fp)
 {
   read_restart_settings(fp);
   allocate();
@@ -482,7 +493,7 @@ void PairLJSDKCoulLong::read_restart(FILE *fp)
   proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairLJSDKCoulLong::write_restart_settings(FILE *fp)
+void PairLJSPICACoulLong::write_restart_settings(FILE *fp)
 {
   fwrite(&cut_lj_global, sizeof(double), 1, fp);
   fwrite(&cut_coul, sizeof(double), 1, fp);
@@ -497,7 +508,7 @@ void PairLJSDKCoulLong::write_restart_settings(FILE *fp)
   proc 0 reads from restart file, bcasts
 ------------------------------------------------------------------------- */
 
-void PairLJSDKCoulLong::read_restart_settings(FILE *fp)
+void PairLJSPICACoulLong::read_restart_settings(FILE *fp)
 {
   if (comm->me == 0) {
     utils::sfread(FLERR, &cut_lj_global, sizeof(double), 1, fp, nullptr, error);
@@ -518,13 +529,13 @@ void PairLJSDKCoulLong::read_restart_settings(FILE *fp)
 }
 
 /* ----------------------------------------------------------------------
-   lj/sdk does not support per atom type output with mixing
+   lj/spica does not support per atom type output with mixing
 ------------------------------------------------------------------------- */
 
-void PairLJSDKCoulLong::write_data(FILE *)
+void PairLJSPICACoulLong::write_data(FILE *)
 {
   error->one(FLERR,
-             "Pair style lj/sdk/coul/* requires using "
+             "Pair style lj/spica/coul/* requires using "
              "write_data with the 'pair ij' option");
 }
 
@@ -532,7 +543,7 @@ void PairLJSDKCoulLong::write_data(FILE *)
    proc 0 writes all pairs to data file
 ------------------------------------------------------------------------- */
 
-void PairLJSDKCoulLong::write_data_all(FILE *fp)
+void PairLJSPICACoulLong::write_data_all(FILE *fp)
 {
   for (int i = 1; i <= atom->ntypes; i++)
     for (int j = i; j <= atom->ntypes; j++)
@@ -542,8 +553,8 @@ void PairLJSDKCoulLong::write_data_all(FILE *fp)
 
 /* ---------------------------------------------------------------------- */
 
-double PairLJSDKCoulLong::single(int i, int j, int itype, int jtype, double rsq, double factor_coul,
-                                 double factor_lj, double &fforce)
+double PairLJSPICACoulLong::single(int i, int j, int itype, int jtype, double rsq,
+                                   double factor_coul, double factor_lj, double &fforce)
 {
   double r2inv, r, grij, expm2, t, erfc, prefactor;
   double fraction, table, forcecoul, forcelj, phicoul, philj;
@@ -605,6 +616,12 @@ double PairLJSDKCoulLong::single(int i, int j, int itype, int jtype, double rsq,
       const double r6inv = r2inv * r2inv * r2inv;
       forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]);
       philj = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
+
+    } else if (ljt == LJ12_5) {
+      const double r5inv = r2inv * r2inv * sqrt(r2inv);
+      const double r7inv = r5inv * r2inv;
+      forcelj = r5inv * (lj1[itype][jtype] * r7inv - lj2[itype][jtype]);
+      philj = r5inv * (lj3[itype][jtype] * r7inv - lj4[itype][jtype]) - offset[itype][jtype];
     }
     forcelj *= factor_lj;
     philj *= factor_lj;
@@ -617,7 +634,7 @@ double PairLJSDKCoulLong::single(int i, int j, int itype, int jtype, double rsq,
 
 /* ---------------------------------------------------------------------- */
 
-void *PairLJSDKCoulLong::extract(const char *str, int &dim)
+void *PairLJSPICACoulLong::extract(const char *str, int &dim)
 {
   dim = 2;
   if (strcmp(str, "epsilon") == 0) return (void *) epsilon;
@@ -637,7 +654,7 @@ void *PairLJSDKCoulLong::extract(const char *str, int &dim)
 
 /* ---------------------------------------------------------------------- */
 
-double PairLJSDKCoulLong::memory_usage()
+double PairLJSPICACoulLong::memory_usage()
 {
   double bytes = Pair::memory_usage();
   int n = atom->ntypes;
diff --git a/src/CG-SDK/pair_lj_sdk_coul_long.h b/src/CG-SPICA/pair_lj_spica_coul_long.h
similarity index 85%
rename from src/CG-SDK/pair_lj_sdk_coul_long.h
rename to src/CG-SPICA/pair_lj_spica_coul_long.h
index 6a81a921b5..dce60e5e77 100644
--- a/src/CG-SDK/pair_lj_sdk_coul_long.h
+++ b/src/CG-SPICA/pair_lj_spica_coul_long.h
@@ -17,21 +17,22 @@
 
 #ifdef PAIR_CLASS
 // clang-format off
-PairStyle(lj/sdk/coul/long,PairLJSDKCoulLong);
+PairStyle(lj/spica/coul/long,PairLJSPICACoulLong);
+PairStyle(lj/sdk/coul/long,PairLJSPICACoulLong);
 // clang-format on
 #else
 
-#ifndef LMP_PAIR_LJ_SDK_COUL_LONG_H
-#define LMP_PAIR_LJ_SDK_COUL_LONG_H
+#ifndef LMP_PAIR_LJ_SPICA_COUL_LONG_H
+#define LMP_PAIR_LJ_SPICA_COUL_LONG_H
 
 #include "pair.h"
 
 namespace LAMMPS_NS {
 
-class PairLJSDKCoulLong : public Pair {
+class PairLJSPICACoulLong : public Pair {
  public:
-  PairLJSDKCoulLong(class LAMMPS *);
-  ~PairLJSDKCoulLong() override;
+  PairLJSPICACoulLong(class LAMMPS *);
+  ~PairLJSPICACoulLong() override;
   void compute(int, int) override;
   void settings(int, char **) override;
   void coeff(int, char **) override;
@@ -55,7 +56,7 @@ class PairLJSDKCoulLong : public Pair {
   int **lj_type;
 
   // cutoff and offset for minimum of LJ potential
-  // to be used in SDK angle potential, which
+  // to be used in SPICA angle potential, which
   // uses only the repulsive part of the potential
 
   double **rminsq, **emin;
diff --git a/src/CG-SDK/pair_lj_sdk_coul_msm.cpp b/src/CG-SPICA/pair_lj_spica_coul_msm.cpp
similarity index 90%
rename from src/CG-SDK/pair_lj_sdk_coul_msm.cpp
rename to src/CG-SPICA/pair_lj_spica_coul_msm.cpp
index fb7a1fdddc..536c01595c 100644
--- a/src/CG-SDK/pair_lj_sdk_coul_msm.cpp
+++ b/src/CG-SPICA/pair_lj_spica_coul_msm.cpp
@@ -17,7 +17,7 @@
    This style is a simplified re-implementation of the CG/CMM pair style
 ------------------------------------------------------------------------- */
 
-#include "pair_lj_sdk_coul_msm.h"
+#include "pair_lj_spica_coul_msm.h"
 
 #include "atom.h"
 #include "error.h"
@@ -28,14 +28,14 @@
 #include <cmath>
 #include <cstring>
 
-#include "lj_sdk_common.h"
+#include "lj_spica_common.h"
 
 using namespace LAMMPS_NS;
-using namespace LJSDKParms;
+using namespace LJSPICAParms;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJSDKCoulMSM::PairLJSDKCoulMSM(LAMMPS *lmp) : PairLJSDKCoulLong(lmp)
+PairLJSPICACoulMSM::PairLJSPICACoulMSM(LAMMPS *lmp) : PairLJSPICACoulLong(lmp)
 {
   ewaldflag = pppmflag = 0;
   msmflag = 1;
@@ -45,7 +45,7 @@ PairLJSDKCoulMSM::PairLJSDKCoulMSM(LAMMPS *lmp) : PairLJSDKCoulLong(lmp)
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJSDKCoulMSM::compute(int eflag, int vflag)
+void PairLJSPICACoulMSM::compute(int eflag, int vflag)
 {
   if (force->kspace->scalar_pressure_flag)
     error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' with Pair style");
@@ -71,7 +71,7 @@ void PairLJSDKCoulMSM::compute(int eflag, int vflag)
 /* ---------------------------------------------------------------------- */
 
 template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
-void PairLJSDKCoulMSM::eval_msm()
+void PairLJSPICACoulMSM::eval_msm()
 {
   int i,ii,j,jj,jtype,itable;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
@@ -187,6 +187,15 @@ void PairLJSDKCoulMSM::eval_msm()
             if (EFLAG)
               evdwl = r6inv*(lj3[itype][jtype]*r6inv
                              - lj4[itype][jtype]) - offset[itype][jtype];
+
+          } else if (ljt == LJ12_5) {
+            const double r5inv = r2inv*r2inv*sqrt(r2inv);
+            const double r7inv = r5inv*r2inv;
+            forcelj = r5inv*(lj1[itype][jtype]*r7inv
+                             - lj2[itype][jtype]);
+            if (EFLAG)
+              evdwl = r5inv*(lj3[itype][jtype]*r7inv
+                             - lj4[itype][jtype]) - offset[itype][jtype];
           }
           forcelj *= factor_lj;
           if (EFLAG) evdwl *= factor_lj;
@@ -215,7 +224,7 @@ void PairLJSDKCoulMSM::eval_msm()
 
 /* ---------------------------------------------------------------------- */
 
-double PairLJSDKCoulMSM::single(int i, int j, int itype, int jtype,
+double PairLJSPICACoulMSM::single(int i, int j, int itype, int jtype,
                                  double rsq,
                                  double factor_coul, double factor_lj,
                                  double &fforce)
@@ -283,6 +292,14 @@ double PairLJSDKCoulMSM::single(int i, int j, int itype, int jtype,
                        - lj2[itype][jtype]);
       philj = r6inv*(lj3[itype][jtype]*r6inv
                      - lj4[itype][jtype]) - offset[itype][jtype];
+
+    } else if (ljt == LJ12_5) {
+      const double r5inv = r2inv*r2inv*sqrt(r2inv);
+      const double r7inv = r5inv*r2inv;
+      forcelj = r5inv*(lj1[itype][jtype]*r7inv
+                       - lj2[itype][jtype]);
+      philj = r5inv*(lj3[itype][jtype]*r7inv
+                     - lj4[itype][jtype]) - offset[itype][jtype];
     }
     forcelj *= factor_lj;
     philj *= factor_lj;
@@ -295,7 +312,7 @@ double PairLJSDKCoulMSM::single(int i, int j, int itype, int jtype,
 
 /* ---------------------------------------------------------------------- */
 
-void *PairLJSDKCoulMSM::extract(const char *str, int &dim)
+void *PairLJSPICACoulMSM::extract(const char *str, int &dim)
 {
   dim = 2;
   if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
diff --git a/src/CG-SDK/pair_lj_sdk_coul_msm.h b/src/CG-SPICA/pair_lj_spica_coul_msm.h
similarity index 80%
rename from src/CG-SDK/pair_lj_sdk_coul_msm.h
rename to src/CG-SPICA/pair_lj_spica_coul_msm.h
index 1b43f39ec9..be43b5ba52 100644
--- a/src/CG-SDK/pair_lj_sdk_coul_msm.h
+++ b/src/CG-SPICA/pair_lj_spica_coul_msm.h
@@ -17,20 +17,21 @@
 
 #ifdef PAIR_CLASS
 // clang-format off
-PairStyle(lj/sdk/coul/msm,PairLJSDKCoulMSM);
+PairStyle(lj/spica/coul/msm,PairLJSPICACoulMSM);
+PairStyle(lj/sdk/coul/msm,PairLJSPICACoulMSM);
 // clang-format on
 #else
 
-#ifndef LMP_PAIR_LJ_SDK_COUL_MSM_H
-#define LMP_PAIR_LJ_SDK_COUL_MSM_H
+#ifndef LMP_PAIR_LJ_SPICA_COUL_MSM_H
+#define LMP_PAIR_LJ_SPICA_COUL_MSM_H
 
-#include "pair_lj_sdk_coul_long.h"
+#include "pair_lj_spica_coul_long.h"
 
 namespace LAMMPS_NS {
 
-class PairLJSDKCoulMSM : public PairLJSDKCoulLong {
+class PairLJSPICACoulMSM : public PairLJSPICACoulLong {
  public:
-  PairLJSDKCoulMSM(class LAMMPS *);
+  PairLJSPICACoulMSM(class LAMMPS *);
   void compute(int, int) override;
   double single(int, int, int, int, double, double, double, double &) override;
   void *extract(const char *, int &) override;
diff --git a/src/CLASS2/bond_class2.cpp b/src/CLASS2/bond_class2.cpp
index 1a4c525ac6..8aec47c394 100644
--- a/src/CLASS2/bond_class2.cpp
+++ b/src/CLASS2/bond_class2.cpp
@@ -24,10 +24,10 @@
 #include "neighbor.h"
 #include "comm.h"
 #include "force.h"
+#include "pair.h"
 #include "memory.h"
 #include "error.h"
 
-
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp
index 6a4a5be53f..e9778489fd 100644
--- a/src/CORESHELL/compute_temp_cs.cpp
+++ b/src/CORESHELL/compute_temp_cs.cpp
@@ -24,7 +24,7 @@
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "force.h"
 #include "group.h"
 #include "memory.h"
@@ -69,12 +69,9 @@ ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) :
   // create a new fix STORE style
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
-  std::string fixcmd = id + std::string("_COMPUTE_STORE");
-  id_fix = new char[fixcmd.size()+1];
-  strcpy(id_fix,fixcmd.c_str());
-
-  fixcmd += fmt::format(" {} STORE peratom 0 1", group->names[igroup]);
-  fix = dynamic_cast<FixStore *>(modify->add_fix(fixcmd));
+  id_fix = utils::strdup(id + std::string("_COMPUTE_STORE"));
+  fix = dynamic_cast<FixStorePeratom *>(
+    modify->add_fix(fmt::format("{} {} STORE/PERATOM 0 1", id_fix, group->names[igroup])));
 
   // set fix store values = 0 for now
   // fill them in via setup() once Comm::borders() has been called
@@ -109,8 +106,8 @@ ComputeTempCS::~ComputeTempCS()
 
   if (modify->nfix) modify->delete_fix(id_fix);
 
-  delete [] id_fix;
-  delete [] vector;
+  delete[] id_fix;
+  delete[] vector;
   memory->destroy(vint);
 }
 
diff --git a/src/CORESHELL/compute_temp_cs.h b/src/CORESHELL/compute_temp_cs.h
index 96ad6ca91a..d8368827d5 100644
--- a/src/CORESHELL/compute_temp_cs.h
+++ b/src/CORESHELL/compute_temp_cs.h
@@ -54,7 +54,7 @@ class ComputeTempCS : public Compute {
   double **vint;
 
   char *id_fix;
-  class FixStore *fix;
+  class FixStorePeratom *fix;
 
   void dof_compute();
   void vcm_pairs();
diff --git a/src/Depend.sh b/src/Depend.sh
index 8046fd2636..90dfdbba7a 100755
--- a/src/Depend.sh
+++ b/src/Depend.sh
@@ -106,7 +106,7 @@ if (test $1 = "INTERLAYER") then
 fi
 
 if (test $1 = "KSPACE") then
-  depend CG-SDK
+  depend CG-SPICA
   depend CORESHELL
   depend DIELECTRIC
   depend GPU
@@ -121,12 +121,21 @@ 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 = "MEAM") then
+  depend KOKKOS
+fi
+
 if (test $1 = "MOLECULE") then
   depend EXTRA-MOLECULE
   depend GPU
@@ -163,7 +172,7 @@ if (test $1 = "ML-SNAP") then
   depend ML-IAP
 fi
 
-if (test $1 = "CG-SDK") then
+if (test $1 = "CG-SPICA") then
   depend GPU
   depend KOKKOS
   depend OPENMP
diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp
index c09bb19bb2..b979836ff3 100644
--- a/src/ELECTRODE/electrode_vector.cpp
+++ b/src/ELECTRODE/electrode_vector.cpp
@@ -53,10 +53,12 @@ ElectrodeVector::ElectrodeVector(LAMMPS *lmp, int sensor_group, int source_group
 ElectrodeVector::~ElectrodeVector()
 {
   if (timer_flag && (comm->me == 0)) {
-    utils::logmesg(lmp, fmt::format("B time: {:.4g} s\n", b_time_total));
-    utils::logmesg(lmp, fmt::format("B kspace time: {:.4g} s\n", kspace_time_total));
-    utils::logmesg(lmp, fmt::format("B pair time: {:.4g} s\n", pair_time_total));
-    utils::logmesg(lmp, fmt::format("B boundary time: {:.4g} s\n", boundary_time_total));
+    try {
+      utils::logmesg(lmp, fmt::format("B time: {:.4g} s\n", b_time_total));
+      utils::logmesg(lmp, fmt::format("B kspace time: {:.4g} s\n", kspace_time_total));
+      utils::logmesg(lmp, fmt::format("B pair time: {:.4g} s\n", pair_time_total));
+     utils::logmesg(lmp, fmt::format("B boundary time: {:.4g} s\n", boundary_time_total));
+    } catch (std::exception &) {}
   }
 }
 
diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp
index 0122aeeffe..e42a2ab138 100644
--- a/src/ELECTRODE/fix_electrode_conp.cpp
+++ b/src/ELECTRODE/fix_electrode_conp.cpp
@@ -1055,10 +1055,12 @@ double FixElectrodeConp::gausscorr(int eflag, bool fflag)
 FixElectrodeConp::~FixElectrodeConp()
 {
   if (timer_flag && (comm->me == 0)) {
-    utils::logmesg(lmp, fmt::format("Multiplication time: {:.4g} s\n", mult_time));
-    utils::logmesg(lmp, fmt::format("Update time: {:.4g} s\n", update_time));
+    try {
+      utils::logmesg(lmp, fmt::format("Multiplication time: {:.4g} s\n", mult_time));
+      utils::logmesg(lmp, fmt::format("Update time: {:.4g} s\n", update_time));
+    } catch (std::exception &) {}
   }
-  if (modify->find_fix(id) != -1)             // avoid segfault if derived fixes' ctor throws err
+  if (!modify->get_fix_by_id(id))             // avoid segfault if derived fixes' ctor throws err
     atom->delete_callback(id, Atom::GROW);    // atomvec track local electrode atoms
   delete[] recvcounts;
   delete[] displs;
diff --git a/src/EXTRA-COMPUTE/compute_hma.cpp b/src/EXTRA-COMPUTE/compute_hma.cpp
index bb182de7af..12d8325957 100644
--- a/src/EXTRA-COMPUTE/compute_hma.cpp
+++ b/src/EXTRA-COMPUTE/compute_hma.cpp
@@ -54,7 +54,7 @@ https://doi.org/10.1103/PhysRevE.92.043303
 #include "domain.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "force.h"
 #include "group.h"
 #include "improper.h"
@@ -90,8 +90,8 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) :
   // our new fix's group = same as compute group
 
   id_fix = utils::strdup(std::string(id)+"_COMPUTE_STORE");
-  fix = dynamic_cast<FixStore *>(modify->add_fix(fmt::format("{} {} STORE peratom 1 3",
-                                                id_fix, group->names[igroup])));
+  fix = dynamic_cast<FixStorePeratom *>(
+    modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 3", id_fix, group->names[igroup])));
 
   // calculate xu,yu,zu for fix store array
   // skip if reset from restart file
@@ -196,9 +196,8 @@ void ComputeHMA::setup()
 
   // set fix which stores original atom coords
 
-  int ifix2 = modify->find_fix(id_fix);
-  if (ifix2 < 0) error->all(FLERR,"Could not find hma store fix ID");
-  fix = dynamic_cast<FixStore *>( modify->fix[ifix2]);
+  fix = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix));
+  if (!fix) error->all(FLERR,"Could not find hma per-atom store fix ID {}", id_fix);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/EXTRA-COMPUTE/compute_hma.h b/src/EXTRA-COMPUTE/compute_hma.h
index d15c6f4317..12af0e809e 100644
--- a/src/EXTRA-COMPUTE/compute_hma.h
+++ b/src/EXTRA-COMPUTE/compute_hma.h
@@ -43,7 +43,7 @@ class ComputeHMA : public Compute {
   char *id_fix;
   char *id_temp;
   double finaltemp;
-  class FixStore *fix;
+  class FixStorePeratom *fix;
   double boltz, nktv2p, inv_volume;
   double deltaPcap;
   double virial_compute(int);
diff --git a/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp b/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp
index 0f68e03ca7..24920e50cf 100644
--- a/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp
+++ b/src/EXTRA-COMPUTE/compute_msd_nongauss.cpp
@@ -19,7 +19,7 @@
 
 #include "atom.h"
 #include "domain.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "group.h"
 #include "update.h"
 
diff --git a/src/EXTRA-FIX/fix_npt_cauchy.cpp b/src/EXTRA-FIX/fix_npt_cauchy.cpp
index 4a1e11d963..c066d471d6 100644
--- a/src/EXTRA-FIX/fix_npt_cauchy.cpp
+++ b/src/EXTRA-FIX/fix_npt_cauchy.cpp
@@ -24,7 +24,7 @@
 #include "domain.h"
 #include "error.h"
 #include "fix_deform.h"
-#include "fix_store.h"
+#include "fix_store_global.h"
 #include "force.h"
 #include "group.h"
 #include "irregular.h"
@@ -59,7 +59,7 @@ FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) :
   id_temp(nullptr), id_press(nullptr),
   eta(nullptr), eta_dot(nullptr), eta_dotdot(nullptr),
   eta_mass(nullptr), etap(nullptr), etap_dot(nullptr), etap_dotdot(nullptr),
-  etap_mass(nullptr), id_store(nullptr),init_store(nullptr)
+  etap_mass(nullptr), id_store(nullptr), init_store(nullptr)
 {
   if (narg < 4) error->all(FLERR,"Illegal fix npt/cauchy command");
 
@@ -78,7 +78,6 @@ FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) :
   initRUN = 0;
   restartPK = 0;
   restart_global = 1;
-  restart_stored = 0;
 
   // default values
 
@@ -275,7 +274,7 @@ FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) :
       if (strcmp(arg[iarg+1],"all") == 0) allremap = 1;
       else {
         allremap = 0;
-        delete [] id_dilate;
+        delete[] id_dilate;
         id_dilate = utils::strdup(arg[iarg+1]);
         int idilate = group->find(id_dilate);
         if (idilate == -1)
@@ -619,32 +618,32 @@ FixNPTCauchy::~FixNPTCauchy()
 {
   if (copymode) return;
 
-  delete [] id_dilate;
-  delete [] rfix;
+  delete[] id_dilate;
+  delete[] rfix;
 
-  delete [] id_store;
+  delete[] id_store;
   delete irregular;
 
   // delete temperature and pressure if fix created them
 
   if (tcomputeflag) modify->delete_compute(id_temp);
-  delete [] id_temp;
+  delete[] id_temp;
 
   if (tstat_flag) {
-    delete [] eta;
-    delete [] eta_dot;
-    delete [] eta_dotdot;
-    delete [] eta_mass;
+    delete[] eta;
+    delete[] eta_dot;
+    delete[] eta_dotdot;
+    delete[] eta_mass;
   }
 
   if (pstat_flag) {
     if (pcomputeflag) modify->delete_compute(id_press);
-    delete [] id_press;
+    delete[] id_press;
     if (mpchain) {
-      delete [] etap;
-      delete [] etap_dot;
-      delete [] etap_dotdot;
-      delete [] etap_mass;
+      delete[] etap;
+      delete[] etap_dot;
+      delete[] etap_dotdot;
+      delete[] etap_mass;
     }
   }
 }
@@ -762,7 +761,7 @@ void FixNPTCauchy::init()
   // detect if any rigid fixes exist so rigid bodies move when box is remapped
   // rfix[] = indices to each fix rigid
 
-  delete [] rfix;
+  delete[] rfix;
   nrigid = 0;
   rfix = nullptr;
 
@@ -1430,7 +1429,7 @@ int FixNPTCauchy::modify_param(int narg, char **arg)
       modify->delete_compute(id_temp);
       tcomputeflag = 0;
     }
-    delete [] id_temp;
+    delete[] id_temp;
     id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
@@ -1439,8 +1438,7 @@ int FixNPTCauchy::modify_param(int narg, char **arg)
     temperature = modify->compute[icompute];
 
     if (temperature->tempflag == 0)
-      error->all(FLERR,
-                 "Fix_modify temperature ID does not compute temperature");
+      error->all(FLERR,"Fix_modify temperature ID does not compute temperature");
     if (temperature->igroup != 0 && comm->me == 0)
       error->warning(FLERR,"Temperature for fix modify is not for group all");
 
@@ -1462,7 +1460,7 @@ int FixNPTCauchy::modify_param(int narg, char **arg)
       modify->delete_compute(id_press);
       pcomputeflag = 0;
     }
-    delete [] id_press;
+    delete[] id_press;
     id_press = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
@@ -2451,22 +2449,19 @@ void FixNPTCauchy::CauchyStat_init()
     utils::logmesg(lmp, mesg);
   }
 
-  if (!id_store)
-    id_store = utils::strdup(std::string(id) + "_FIX_NH_STORE");
-  restart_stored = modify->find_fix(id_store);
+  if (!id_store) id_store = utils::strdup(std::string(id) + "_FIX_NH_STORE");
+  init_store = dynamic_cast<FixStoreGlobal *>(modify->get_fix_by_id(id_store));
 
-  if (restartPK==1 && restart_stored < 0)
-    error->all(FLERR,"Illegal npt/cauchy command.  Continuation run"
+  if ((restartPK == 1) && !init_store)
+    error->all(FLERR,"Illegal fix npt/cauchy command.  Continuation run"
                " must follow a previously equilibrated npt/cauchy run");
 
   if (alpha<=0.0)
     error->all(FLERR,"Illegal fix npt/cauchy command: Alpha cannot be zero or negative.");
 
-  if (restart_stored < 0) {
-    modify->add_fix(std::string(id_store) + " all STORE global 1 6");
-    restart_stored = modify->find_fix(id_store);
-  }
-  init_store = dynamic_cast<FixStore *>(modify->fix[restart_stored]);
+  if (!init_store)
+    init_store = dynamic_cast<FixStoreGlobal *>(
+      modify->add_fix(std::string(id_store) + " all STORE global 1 6"));
 
   initRUN = 0;
   initPK = 1;
diff --git a/src/EXTRA-FIX/fix_npt_cauchy.h b/src/EXTRA-FIX/fix_npt_cauchy.h
index 593520cd41..b17d039724 100644
--- a/src/EXTRA-FIX/fix_npt_cauchy.h
+++ b/src/EXTRA-FIX/fix_npt_cauchy.h
@@ -149,24 +149,23 @@ class FixNPTCauchy : public Fix {
   void nh_omega_dot();
 
   // Implementation of CauchyStat
-  char *id_store;                // fix id of the STORE fix for retaining data
-  class FixStore *init_store;    // fix pointer to STORE fix
-  double H0[3][3];               // shape matrix for the undeformed cell
-  double h_old[6];               // previous time step shape matrix for
-                                 // the undeformed cell
-  double invH0[3][3];            // inverse of H0;
-  double CSvol0;                 // volume of undeformed cell
-  double setPK[3][3];            // current set values of the PK stress
-                                 // (this is modified until the cauchy
-                                 // stress converges)
-  double alpha;                  // integration parameter for the cauchystat
-  int initPK;                    // 1 if setPK needs to be initialized either
-                                 // from cauchy or restart, else 0
-  int restartPK;                 // Read PK stress from the previous run
-  int restart_stored;            // values of PK stress from the previous step stored
-  int initRUN;                   // 0 if run not initialized
-                                 // (pressure->vector not computed yet),
-                                 // else 1 (pressure->vector available)
+  char *id_store;                      // fix id of the STORE fix for retaining data
+  class FixStoreGlobal *init_store;    // fix pointer to STORE fix
+  double H0[3][3];                     // shape matrix for the undeformed cell
+  double h_old[6];                     // previous time step shape matrix for
+                                       // the undeformed cell
+  double invH0[3][3];                  // inverse of H0;
+  double CSvol0;                       // volume of undeformed cell
+  double setPK[3][3];                  // current set values of the PK stress
+                                       // (this is modified until the cauchy
+                                       // stress converges)
+  double alpha;                        // integration parameter for the cauchystat
+  int initPK;                          // 1 if setPK needs to be initialized either
+                                       // from cauchy or restart, else 0
+  int restartPK;                       // Read PK stress from the previous run
+  int initRUN;                         // 0 if run not initialized
+                                       // (pressure->vector not computed yet),
+                                       // else 1 (pressure->vector available)
 
   void CauchyStat_init();
   void CauchyStat_cleanup();
diff --git a/src/EXTRA-MOLECULE/dihedral_fourier.cpp b/src/EXTRA-MOLECULE/dihedral_fourier.cpp
index 4303e67755..666b5e91a1 100644
--- a/src/EXTRA-MOLECULE/dihedral_fourier.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_fourier.cpp
@@ -26,6 +26,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "neighbor.h"
+#include "pair.h"
 
 #include <cmath>
 
@@ -61,7 +62,6 @@ DihedralFourier::~DihedralFourier()
     delete [] shift;
     delete [] cos_shift;
     delete [] sin_shift;
-
   }
 }
 
@@ -332,7 +332,6 @@ void DihedralFourier::coeff(int narg, char **arg)
 
 void DihedralFourier::write_restart(FILE *fp)
 {
-
   fwrite(&nterms[1],sizeof(int),atom->ndihedraltypes,fp);
   for (int i = 1; i <= atom->ndihedraltypes; i++) {
     fwrite(k[i],sizeof(double),nterms[i],fp);
diff --git a/src/EXTRA-PAIR/pair_coul_slater_long.cpp b/src/EXTRA-PAIR/pair_coul_slater_long.cpp
index 65619f0f65..6662ae3721 100644
--- a/src/EXTRA-PAIR/pair_coul_slater_long.cpp
+++ b/src/EXTRA-PAIR/pair_coul_slater_long.cpp
@@ -116,15 +116,15 @@ 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);
-          if (factor_coul < 1.0) 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 = 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;
 
@@ -138,8 +138,8 @@ 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;
+          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));
         }
 
         if (evflag) ev_tally(i,j,nlocal,newton_pair,
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();
 };
diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp
index 090931ae31..0fad4f362d 100644
--- a/src/FEP/fix_adapt_fep.cpp
+++ b/src/FEP/fix_adapt_fep.cpp
@@ -20,7 +20,7 @@
 
 #include "atom.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "force.h"
 #include "group.h"
 #include "input.h"
@@ -210,9 +210,9 @@ void FixAdaptFEP::post_constructor()
   id_fix_chg = nullptr;
 
   if (diamflag) {
-    auto cmd = fmt::format("{}_FIX_STORE_DIAM {} STORE peratom 1 1", group->names[igroup]);
-    fix_diam = dynamic_cast<FixStore *>( modify->add_fix(cmd));
-
+    id_fix_diam = utils::strdup(id + std::string("_FIX_STORE_DIAM"));
+    fix_diam = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 1", id_fix_diam,group->names[igroup])));
     if (fix_diam->restart_reset) fix_diam->restart_reset = 0;
     else {
       double *vec = fix_diam->vstore;
@@ -228,9 +228,9 @@ void FixAdaptFEP::post_constructor()
   }
 
   if (chgflag) {
-    auto cmd = fmt::format("{}_FIX_STORE_CHG {} STORE peratom 1 1", group->names[igroup]);
-    fix_chg = dynamic_cast<FixStore *>( modify->add_fix(cmd));
-
+    id_fix_chg = utils::strdup(id + std::string("_FIX_STORE_CHG"));
+    fix_chg = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 1",id_fix_chg,group->names[igroup])));
     if (fix_chg->restart_reset) fix_chg->restart_reset = 0;
     else {
       double *vec = fix_chg->vstore;
@@ -333,18 +333,16 @@ void FixAdaptFEP::init()
   // fixes that store initial per-atom values
 
   if (id_fix_diam) {
-    int ifix = modify->find_fix(id_fix_diam);
-    if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
-    fix_diam = dynamic_cast<FixStore *>( modify->fix[ifix]);
+    fix_diam = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix_diam));
+    if (!fix_diam) error->all(FLERR,"Could not find fix adapt/fep storage fix ID {}", id_fix_diam);
   }
   if (id_fix_chg) {
-    int ifix = modify->find_fix(id_fix_chg);
-    if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
-    fix_chg = dynamic_cast<FixStore *>( modify->fix[ifix]);
+    fix_chg = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix_chg));
+    if (!fix_chg) error->all(FLERR,"Could not find fix adapt/fep storage fix ID {}", id_fix_chg);
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/FEP/fix_adapt_fep.h b/src/FEP/fix_adapt_fep.h
index ca0255962c..86b6a93733 100644
--- a/src/FEP/fix_adapt_fep.h
+++ b/src/FEP/fix_adapt_fep.h
@@ -46,7 +46,7 @@ class FixAdaptFEP : public Fix {
   int anypair;
   int nlevels_respa;
   char *id_fix_diam, *id_fix_chg;
-  class FixStore *fix_diam, *fix_chg;
+  class FixStorePeratom *fix_diam, *fix_chg;
 
   struct Adapt {
     int which, ivar;
diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh
index f13e87d317..1768ec024f 100755
--- a/src/GPU/Install.sh
+++ b/src/GPU/Install.sh
@@ -121,10 +121,10 @@ action pair_lj_expand_coul_long_gpu.cpp pair_lj_expand_coul_long.cpp
 action pair_lj_expand_coul_long_gpu.h pair_lj_expand_coul_long.cpp
 action pair_lj_gromacs_gpu.cpp pair_lj_gromacs.cpp
 action pair_lj_gromacs_gpu.h pair_lj_gromacs.h
-action pair_lj_sdk_coul_long_gpu.cpp pair_lj_sdk_coul_long.cpp
-action pair_lj_sdk_coul_long_gpu.h pair_lj_sdk_coul_long.cpp
-action pair_lj_sdk_gpu.cpp pair_lj_sdk.cpp
-action pair_lj_sdk_gpu.h pair_lj_sdk.cpp
+action pair_lj_spica_coul_long_gpu.cpp pair_lj_spica_coul_long.cpp
+action pair_lj_spica_coul_long_gpu.h pair_lj_spica_coul_long.cpp
+action pair_lj_spica_gpu.cpp pair_lj_spica.cpp
+action pair_lj_spica_gpu.h pair_lj_spica.cpp
 action pair_mie_cut_gpu.cpp pair_mie_cut.cpp
 action pair_mie_cut_gpu.h pair_mie_cut.h
 action pair_morse_gpu.cpp
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;
diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_spica_coul_long_gpu.cpp
similarity index 86%
rename from src/GPU/pair_lj_sdk_coul_long_gpu.cpp
rename to src/GPU/pair_lj_spica_coul_long_gpu.cpp
index 8638f3d21d..9c72fe5ed3 100644
--- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_spica_coul_long_gpu.cpp
@@ -15,7 +15,7 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
-#include "pair_lj_sdk_coul_long_gpu.h"
+#include "pair_lj_spica_coul_long_gpu.h"
 
 #include "atom.h"
 #include "domain.h"
@@ -41,34 +41,34 @@ using namespace LAMMPS_NS;
 
 // External functions from cuda library for atom decomposition
 
-int sdkl_gpu_init(const int ntypes, double **cutsq, int **lj_type, double **host_lj1,
+int spical_gpu_init(const int ntypes, double **cutsq, int **lj_type, double **host_lj1,
                   double **host_lj2, double **host_lj3, double **host_lj4, double **offset,
                   double *special_lj, const int nlocal, const int nall, const int max_nbors,
                   const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen,
                   double **host_cut_ljsq, double host_cut_coulsq, double *host_special_coul,
                   const double qqrd2e, const double g_ewald);
-void sdkl_gpu_clear();
-int **sdkl_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x,
+void spical_gpu_clear();
+int **spical_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x,
                          int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag, const bool eatom,
                          const bool vatom, int &host_start, int **ilist, int **jnum,
                          const double cpu_time, bool &success, double *host_q, double *boxlo,
                          double *prd);
-void sdkl_gpu_compute(const int ago, const int inum, const int nall, double **host_x,
+void spical_gpu_compute(const int ago, const int inum, const int nall, double **host_x,
                       int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag,
                       const bool vflag, const bool eatom, const bool vatom, int &host_start,
                       const double cpu_time, bool &success, double *host_q, const int nlocal,
                       double *boxlo, double *prd);
-double sdkl_gpu_bytes();
+double spical_gpu_bytes();
 
-#include "lj_sdk_common.h"
+#include "lj_spica_common.h"
 
-using namespace LJSDKParms;
+using namespace LJSPICAParms;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJSDKCoulLongGPU::PairLJSDKCoulLongGPU(LAMMPS *lmp) :
-    PairLJSDKCoulLong(lmp), gpu_mode(GPU_FORCE)
+PairLJSPICACoulLongGPU::PairLJSPICACoulLongGPU(LAMMPS *lmp) :
+    PairLJSPICACoulLong(lmp), gpu_mode(GPU_FORCE)
 {
   respa_enable = 0;
   reinitflag = 0;
@@ -81,14 +81,14 @@ PairLJSDKCoulLongGPU::PairLJSDKCoulLongGPU(LAMMPS *lmp) :
    free all arrays
 ------------------------------------------------------------------------- */
 
-PairLJSDKCoulLongGPU::~PairLJSDKCoulLongGPU()
+PairLJSPICACoulLongGPU::~PairLJSPICACoulLongGPU()
 {
-  sdkl_gpu_clear();
+  spical_gpu_clear();
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJSDKCoulLongGPU::compute(int eflag, int vflag)
+void PairLJSPICACoulLongGPU::compute(int eflag, int vflag)
 {
   ev_init(eflag, vflag);
 
@@ -110,7 +110,7 @@ void PairLJSDKCoulLongGPU::compute(int eflag, int vflag)
       domain->bbox(domain->sublo_lamda, domain->subhi_lamda, sublo, subhi);
     }
     inum = atom->nlocal;
-    firstneigh = sdkl_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi,
+    firstneigh = spical_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi,
                                     atom->tag, atom->nspecial, atom->special, eflag, vflag,
                                     eflag_atom, vflag_atom, host_start, &ilist, &numneigh, cpu_time,
                                     success, atom->q, domain->boxlo, domain->prd);
@@ -119,7 +119,7 @@ void PairLJSDKCoulLongGPU::compute(int eflag, int vflag)
     ilist = list->ilist;
     numneigh = list->numneigh;
     firstneigh = list->firstneigh;
-    sdkl_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh,
+    spical_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh,
                      eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success, atom->q,
                      atom->nlocal, domain->boxlo, domain->prd);
   }
@@ -142,9 +142,9 @@ void PairLJSDKCoulLongGPU::compute(int eflag, int vflag)
    init specific to this pair style
 ------------------------------------------------------------------------- */
 
-void PairLJSDKCoulLongGPU::init_style()
+void PairLJSPICACoulLongGPU::init_style()
 {
-  if (!atom->q_flag) error->all(FLERR, "Pair style lj/sdk/coul/long/gpu requires atom attribute q");
+  if (!atom->q_flag) error->all(FLERR, "Pair style lj/spica/coul/long/gpu requires atom attribute q");
 
   // Repeat cutsq calculation because done after call to init_style
   double maxcut = -1.0;
@@ -177,7 +177,7 @@ void PairLJSDKCoulLongGPU::init_style()
   if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success =
-      sdkl_gpu_init(atom->ntypes + 1, cutsq, lj_type, lj1, lj2, lj3, lj4, offset, force->special_lj,
+      spical_gpu_init(atom->ntypes + 1, cutsq, lj_type, lj1, lj2, lj3, lj4, offset, force->special_lj,
                     atom->nlocal, atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode,
                     screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald);
   GPU_EXTRA::check_flag(success, error, world);
@@ -187,15 +187,15 @@ void PairLJSDKCoulLongGPU::init_style()
 
 /* ---------------------------------------------------------------------- */
 
-double PairLJSDKCoulLongGPU::memory_usage()
+double PairLJSPICACoulLongGPU::memory_usage()
 {
   double bytes = Pair::memory_usage();
-  return bytes + sdkl_gpu_bytes();
+  return bytes + spical_gpu_bytes();
 }
 
 /* ---------------------------------------------------------------------- */
 template <int EVFLAG, int EFLAG>
-void PairLJSDKCoulLongGPU::cpu_compute(int start, int inum, int *ilist, int *numneigh,
+void PairLJSPICACoulLongGPU::cpu_compute(int start, int inum, int *ilist, int *numneigh,
                                        int **firstneigh)
 {
   int i, j, ii, jj;
@@ -307,6 +307,14 @@ void PairLJSDKCoulLongGPU::cpu_compute(int start, int inum, int *ilist, int *num
             if (EFLAG)
               evdwl =
                   r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
+
+          } else if (ljt == LJ12_5) {
+            const double r5inv = r2inv * r2inv * sqrt(r2inv);
+            const double r7inv = r5inv * r2inv;
+            forcelj = r5inv * (lj1[itype][jtype] * r7inv - lj2[itype][jtype]);
+            if (EFLAG)
+              evdwl =
+                  r5inv * (lj3[itype][jtype] * r7inv - lj4[itype][jtype]) - offset[itype][jtype];
           }
 
           if (EFLAG) evdwl *= factor_lj;
diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.h b/src/GPU/pair_lj_spica_coul_long_gpu.h
similarity index 73%
rename from src/GPU/pair_lj_sdk_coul_long_gpu.h
rename to src/GPU/pair_lj_spica_coul_long_gpu.h
index 02cac49d0b..3fd267fe5a 100644
--- a/src/GPU/pair_lj_sdk_coul_long_gpu.h
+++ b/src/GPU/pair_lj_spica_coul_long_gpu.h
@@ -13,21 +13,22 @@
 
 #ifdef PAIR_CLASS
 // clang-format off
-PairStyle(lj/sdk/coul/long/gpu,PairLJSDKCoulLongGPU);
+PairStyle(lj/spica/coul/long/gpu,PairLJSPICACoulLongGPU);
+PairStyle(lj/sdk/coul/long/gpu,PairLJSPICACoulLongGPU);
 // clang-format on
 #else
 
-#ifndef LMP_PAIR_LJ_SDK_COUL_LONG_GPU_H
-#define LMP_PAIR_LJ_SDK_COUL_LONG_GPU_H
+#ifndef LMP_PAIR_LJ_SPICA_COUL_LONG_GPU_H
+#define LMP_PAIR_LJ_SPICA_COUL_LONG_GPU_H
 
-#include "pair_lj_sdk_coul_long.h"
+#include "pair_lj_spica_coul_long.h"
 
 namespace LAMMPS_NS {
 
-class PairLJSDKCoulLongGPU : public PairLJSDKCoulLong {
+class PairLJSPICACoulLongGPU : public PairLJSPICACoulLong {
  public:
-  PairLJSDKCoulLongGPU(LAMMPS *lmp);
-  ~PairLJSDKCoulLongGPU() override;
+  PairLJSPICACoulLongGPU(LAMMPS *lmp);
+  ~PairLJSPICACoulLongGPU() override;
   template <int, int> void cpu_compute(int, int, int *, int *, int **);
   void compute(int, int) override;
   void init_style() override;
diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_spica_gpu.cpp
similarity index 83%
rename from src/GPU/pair_lj_sdk_gpu.cpp
rename to src/GPU/pair_lj_spica_gpu.cpp
index 21e079e06f..394480428c 100644
--- a/src/GPU/pair_lj_sdk_gpu.cpp
+++ b/src/GPU/pair_lj_spica_gpu.cpp
@@ -15,7 +15,7 @@
    Contributing author: Mike Brown (SNL)
 ------------------------------------------------------------------------- */
 
-#include "pair_lj_sdk_gpu.h"
+#include "pair_lj_spica_gpu.h"
 
 #include "atom.h"
 #include "domain.h"
@@ -32,29 +32,29 @@ using namespace LAMMPS_NS;
 
 // External functions from cuda library for atom decomposition
 
-int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types, double **host_lj1,
+int spica_gpu_init(const int ntypes, double **cutsq, int **cg_types, double **host_lj1,
                  double **host_lj2, double **host_lj3, double **host_lj4, double **offset,
                  double *special_lj, const int nlocal, const int nall, const int max_nbors,
                  const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen);
-void sdk_gpu_clear();
-int **sdk_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x,
+void spica_gpu_clear();
+int **spica_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x,
                         int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial,
                         tagint **special, const bool eflag, const bool vflag, const bool eatom,
                         const bool vatom, int &host_start, int **ilist, int **jnum,
                         const double cpu_time, bool &success);
-void sdk_gpu_compute(const int ago, const int inum, const int nall, double **host_x, int *host_type,
+void spica_gpu_compute(const int ago, const int inum, const int nall, double **host_x, int *host_type,
                      int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag,
                      const bool eatom, const bool vatom, int &host_start, const double cpu_time,
                      bool &success);
-double sdk_gpu_bytes();
+double spica_gpu_bytes();
 
-#include "lj_sdk_common.h"
+#include "lj_spica_common.h"
 
-using namespace LJSDKParms;
+using namespace LJSPICAParms;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJSDKGPU::PairLJSDKGPU(LAMMPS *lmp) : PairLJSDK(lmp), gpu_mode(GPU_FORCE)
+PairLJSPICAGPU::PairLJSPICAGPU(LAMMPS *lmp) : PairLJSPICA(lmp), gpu_mode(GPU_FORCE)
 {
   respa_enable = 0;
   reinitflag = 0;
@@ -67,14 +67,14 @@ PairLJSDKGPU::PairLJSDKGPU(LAMMPS *lmp) : PairLJSDK(lmp), gpu_mode(GPU_FORCE)
    free all arrays
 ------------------------------------------------------------------------- */
 
-PairLJSDKGPU::~PairLJSDKGPU()
+PairLJSPICAGPU::~PairLJSPICAGPU()
 {
-  sdk_gpu_clear();
+  spica_gpu_clear();
 }
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJSDKGPU::compute(int eflag, int vflag)
+void PairLJSPICAGPU::compute(int eflag, int vflag)
 {
   ev_init(eflag, vflag);
 
@@ -97,7 +97,7 @@ void PairLJSDKGPU::compute(int eflag, int vflag)
     }
     inum = atom->nlocal;
     firstneigh =
-        sdk_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag,
+        spica_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag,
                           atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom,
                           host_start, &ilist, &numneigh, cpu_time, success);
   } else {
@@ -105,7 +105,7 @@ void PairLJSDKGPU::compute(int eflag, int vflag)
     ilist = list->ilist;
     numneigh = list->numneigh;
     firstneigh = list->firstneigh;
-    sdk_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh,
+    spica_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh,
                     eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success);
   }
   if (!success) error->one(FLERR, "Insufficient memory on accelerator");
@@ -127,7 +127,7 @@ void PairLJSDKGPU::compute(int eflag, int vflag)
    init specific to this pair style
 ------------------------------------------------------------------------- */
 
-void PairLJSDKGPU::init_style()
+void PairLJSPICAGPU::init_style()
 {
 
   // Repeat cutsq calculation because done after call to init_style
@@ -149,7 +149,7 @@ void PairLJSDKGPU::init_style()
   int maxspecial = 0;
   if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
-  int success = sdk_gpu_init(atom->ntypes + 1, cutsq, lj_type, lj1, lj2, lj3, lj4, offset,
+  int success = spica_gpu_init(atom->ntypes + 1, cutsq, lj_type, lj1, lj2, lj3, lj4, offset,
                              force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf,
                              maxspecial, cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success, error, world);
@@ -159,15 +159,15 @@ void PairLJSDKGPU::init_style()
 
 /* ---------------------------------------------------------------------- */
 
-double PairLJSDKGPU::memory_usage()
+double PairLJSPICAGPU::memory_usage()
 {
   double bytes = Pair::memory_usage();
-  return bytes + sdk_gpu_bytes();
+  return bytes + spica_gpu_bytes();
 }
 
 /* ---------------------------------------------------------------------- */
 template <int EVFLAG, int EFLAG>
-void PairLJSDKGPU::cpu_compute(int start, int inum, int *ilist, int *numneigh, int **firstneigh)
+void PairLJSPICAGPU::cpu_compute(int start, int inum, int *ilist, int *numneigh, int **firstneigh)
 {
   int i, j, ii, jj, jtype;
   double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
@@ -228,6 +228,13 @@ void PairLJSDKGPU::cpu_compute(int start, int inum, int *ilist, int *numneigh, i
           forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]);
           if (EFLAG)
             evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
+
+        } else if (ljt == LJ12_5) {
+          const double r5inv = r2inv * r2inv * sqrt(r2inv);
+          const double r7inv = r5inv * r2inv;
+          forcelj = r5inv * (lj1[itype][jtype] * r7inv - lj2[itype][jtype]);
+          if (EFLAG)
+            evdwl = r5inv * (lj3[itype][jtype] * r7inv - lj4[itype][jtype]) - offset[itype][jtype];
         } else
           continue;
 
diff --git a/src/GPU/pair_lj_sdk_gpu.h b/src/GPU/pair_lj_spica_gpu.h
similarity index 79%
rename from src/GPU/pair_lj_sdk_gpu.h
rename to src/GPU/pair_lj_spica_gpu.h
index 529349ed0d..e8953d90da 100644
--- a/src/GPU/pair_lj_sdk_gpu.h
+++ b/src/GPU/pair_lj_spica_gpu.h
@@ -13,21 +13,22 @@
 
 #ifdef PAIR_CLASS
 // clang-format off
-PairStyle(lj/sdk/gpu,PairLJSDKGPU);
+PairStyle(lj/spica/gpu,PairLJSPICAGPU);
+PairStyle(lj/sdk/gpu,PairLJSPICAGPU);
 // clang-format on
 #else
 
-#ifndef LMP_PAIR_LJ_SDK_GPU_H
-#define LMP_PAIR_LJ_SDK_GPU_H
+#ifndef LMP_PAIR_LJ_SPICA_GPU_H
+#define LMP_PAIR_LJ_SPICA_GPU_H
 
-#include "pair_lj_sdk.h"
+#include "pair_lj_spica.h"
 
 namespace LAMMPS_NS {
 
-class PairLJSDKGPU : public PairLJSDK {
+class PairLJSPICAGPU : public PairLJSPICA {
  public:
-  PairLJSDKGPU(LAMMPS *lmp);
-  ~PairLJSDKGPU() override;
+  PairLJSPICAGPU(LAMMPS *lmp);
+  ~PairLJSPICAGPU() override;
   template <int, int> void cpu_compute(int, int, int *, int *, int **);
   void compute(int, int) override;
   void init_style() override;
diff --git a/src/GRANULAR/compute_contact_atom.cpp b/src/GRANULAR/compute_contact_atom.cpp
index 5a07d14eb8..b090fb8631 100644
--- a/src/GRANULAR/compute_contact_atom.cpp
+++ b/src/GRANULAR/compute_contact_atom.cpp
@@ -18,6 +18,7 @@
 #include "comm.h"
 #include "error.h"
 #include "force.h"
+#include "group.h"
 #include "memory.h"
 #include "modify.h"
 #include "neigh_list.h"
@@ -31,10 +32,18 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeContactAtom::ComputeContactAtom(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  contact(nullptr)
+    Compute(lmp, narg, arg), group2(nullptr), contact(nullptr)
 {
-  if (narg != 3) error->all(FLERR,"Illegal compute contact/atom command");
+  if ((narg != 3) && (narg != 4)) error->all(FLERR, "Illegal compute contact/atom command");
+
+  jgroup = group->find("all");
+  jgroupbit = group->bitmask[jgroup];
+  if (narg == 4) {
+    group2 = utils::strdup(arg[3]);
+    jgroup = group->find(group2);
+    if (jgroup == -1) error->all(FLERR, "Compute contact/atom group2 ID {} does not exist", group2);
+    jgroupbit = group->bitmask[jgroup];
+  }
 
   peratom_flag = 1;
   size_peratom_cols = 0;
@@ -44,8 +53,7 @@ ComputeContactAtom::ComputeContactAtom(LAMMPS *lmp, int narg, char **arg) :
 
   // error checks
 
-  if (!atom->sphere_flag)
-    error->all(FLERR,"Compute contact/atom requires atom style sphere");
+  if (!atom->sphere_flag) error->all(FLERR, "Compute contact/atom requires atom style sphere");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -53,6 +61,7 @@ ComputeContactAtom::ComputeContactAtom(LAMMPS *lmp, int narg, char **arg) :
 ComputeContactAtom::~ComputeContactAtom()
 {
   memory->destroy(contact);
+  delete[] group2;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -115,33 +124,41 @@ void ComputeContactAtom::compute_peratom()
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
   int nall = nlocal + atom->nghost;
+  bool update_i_flag, update_j_flag;
 
   for (i = 0; i < nall; i++) contact[i] = 0.0;
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
-    if (mask[i] & groupbit) {
-      xtmp = x[i][0];
-      ytmp = x[i][1];
-      ztmp = x[i][2];
-      radi = radius[i];
-      jlist = firstneigh[i];
-      jnum = numneigh[i];
 
-      for (jj = 0; jj < jnum; jj++) {
-        j = jlist[jj];
-        j &= NEIGHMASK;
+    // Only proceed if i is either part of the compute group or will contribute to contacts
+    if (! (mask[i] & groupbit) && ! (mask[i] & jgroupbit)) continue;
 
-        delx = xtmp - x[j][0];
-        dely = ytmp - x[j][1];
-        delz = ztmp - x[j][2];
-        rsq = delx*delx + dely*dely + delz*delz;
-        radsum = radi + radius[j];
-        radsumsq = radsum*radsum;
-        if (rsq <= radsumsq) {
-          contact[i] += 1.0;
-          contact[j] += 1.0;
-        }
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    radi = radius[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      j &= NEIGHMASK;
+
+      // Only tally for atoms in compute group (groupbit) if neighbor is in group2 (jgroupbit)
+      update_i_flag = (mask[i] & groupbit) && (mask[j] & jgroupbit);
+      update_j_flag = (mask[j] & groupbit) && (mask[i] & jgroupbit);
+      if (! update_i_flag && ! update_j_flag) continue;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+      radsum = radi + radius[j];
+      radsumsq = radsum * radsum;
+      if (rsq <= radsumsq) {
+        if (update_i_flag) contact[i] += 1.0;
+        if (update_j_flag) contact[j] += 1.0;
       }
     }
   }
diff --git a/src/GRANULAR/compute_contact_atom.h b/src/GRANULAR/compute_contact_atom.h
index f01815e666..5262c1b29b 100644
--- a/src/GRANULAR/compute_contact_atom.h
+++ b/src/GRANULAR/compute_contact_atom.h
@@ -37,6 +37,10 @@ class ComputeContactAtom : public Compute {
 
  private:
   int nmax;
+
+  char *group2;
+  int jgroup, jgroupbit;
+
   class NeighList *list;
   double *contact;
 };
diff --git a/src/H5MD/dump_h5md.cpp b/src/H5MD/dump_h5md.cpp
index 868dd81093..1ee2bd2a54 100644
--- a/src/H5MD/dump_h5md.cpp
+++ b/src/H5MD/dump_h5md.cpp
@@ -74,22 +74,23 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
   flush_flag = 0;
   unwrap_flag = 0;
   datafile_from_dump = -1;
-  author_name=nullptr;
+  author_name = nullptr;
 
   every_dump = utils::inumeric(FLERR,arg[3],false,lmp);
   every_position = every_image = -1;
   every_velocity = every_force = every_species = -1;
   every_charge = -1;
 
-  do_box=true;
-  create_group=true;
+  do_box = true;
+  create_group = true;
 
   bool box_is_set, create_group_is_set;
   box_is_set = create_group_is_set = false;
-  int iarg=5;
+  int iarg = 5;
   int n_parsed, default_every;
-  size_one=0;
-  if (every_dump==0) default_every=0; else default_every=1;
+  size_one = 0;
+  if (every_dump==0) default_every=0;
+  else default_every=1;
 
   while (iarg<narg) {
     if (strcmp(arg[iarg], "position")==0) {
@@ -166,9 +167,8 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
       if (iarg+1>=narg) {
         error->all(FLERR, "Invalid number of arguments in dump h5md");
       }
-      if (author_name==nullptr) {
-        author_name = new char[strlen(arg[iarg])+1];
-        strcpy(author_name, arg[iarg+1]);
+      if (!author_name) {
+        author_name = utils::strdup(arg[iarg+1]);
       } else {
         error->all(FLERR, "Illegal dump h5md command: author argument repeated");
       }
diff --git a/src/INTEL/npair_halffull_newtoff_trim_intel.h b/src/INTEL/npair_halffull_newtoff_trim_intel.h
new file mode 100644
index 0000000000..923a0c8c95
--- /dev/null
+++ b/src/INTEL/npair_halffull_newtoff_trim_intel.h
@@ -0,0 +1,44 @@
+// clang-format off
+/* -*- 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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+// Only used for hybrid to generate list for non-intel style. Use
+// standard routines.
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(halffull/newtoff/trim/intel,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_TRIM | NP_INTEL);
+
+NPairStyle(halffull/newtoff/skip/trim/intel,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_INTEL);
+
+NPairStyle(halffull/newtoff/ghost/trim/intel,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM | NP_INTEL);
+
+NPairStyle(halffull/newtoff/skip/ghost/trim/intel,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST | NP_TRIM | NP_INTEL);
+// clang-format on
+#endif
diff --git a/src/INTEL/npair_halffull_newton_trim_intel.cpp b/src/INTEL/npair_halffull_newton_trim_intel.cpp
new file mode 100644
index 0000000000..e0c01086da
--- /dev/null
+++ b/src/INTEL/npair_halffull_newton_trim_intel.cpp
@@ -0,0 +1,258 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "npair_halffull_newton_trim_intel.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "modify.h"
+#include "my_page.h"
+#include "neigh_list.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairHalffullNewtonTrimIntel::NPairHalffullNewtonTrimIntel(LAMMPS *lmp) : NPair(lmp) {
+  _fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
+  if (!_fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
+}
+
+/* ----------------------------------------------------------------------
+   build half list from full list and trim to shorter cutoff
+   pair stored once if i,j are both owned and i < j
+   if j is ghost, only store if j coords are "above and to the right" of i
+   works if full list is a skip list
+------------------------------------------------------------------------- */
+
+template <class flt_t, class acc_t>
+void NPairHalffullNewtonTrimIntel::build_t(NeighList *list,
+                                       IntelBuffers<flt_t,acc_t> *buffers)
+{
+  const int inum_full = list->listfull->inum;
+  const int nlocal = atom->nlocal;
+  const int e_nall = nlocal + atom->nghost;
+  const ATOM_T * _noalias const x = buffers->get_x();
+  int * _noalias const ilist = list->ilist;
+  int * _noalias const numneigh = list->numneigh;
+  int ** _noalias const firstneigh = list->firstneigh;
+  const int * _noalias const ilist_full = list->listfull->ilist;
+  const int * _noalias const numneigh_full = list->listfull->numneigh;
+  const int ** _noalias const firstneigh_full = (const int ** const)list->listfull->firstneigh;  // NOLINT
+
+  const flt_t cutsq_custom = cutoff_custom * cutoff_custom;
+
+  #if defined(_OPENMP)
+  #pragma omp parallel
+  #endif
+  {
+    int tid, ifrom, ito;
+    IP_PRE_omp_range_id(ifrom, ito, tid, inum_full, comm->nthreads);
+
+    // each thread has its own page allocator
+    MyPage<int> &ipage = list->ipage[tid];
+    ipage.reset();
+
+    // loop over parent full list
+    for (int ii = ifrom; ii < ito; ii++) {
+      int n = 0;
+      int *neighptr = ipage.vget();
+
+      const int i = ilist_full[ii];
+      const flt_t xtmp = x[i].x;
+      const flt_t ytmp = x[i].y;
+      const flt_t ztmp = x[i].z;
+
+      // loop over full neighbor list
+
+      const int * _noalias const jlist = firstneigh_full[i];
+      const int jnum = numneigh_full[i];
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma vector aligned
+      #pragma ivdep
+      #endif
+      for (int jj = 0; jj < jnum; jj++) {
+        const int joriginal = jlist[jj];
+        const int j = joriginal & NEIGHMASK;
+        int addme = 1;
+        if (j < nlocal) {
+          if (i > j) addme = 0;
+        } else {
+          if (x[j].z < ztmp) addme = 0;
+          if (x[j].z == ztmp) {
+            if (x[j].y < ytmp) addme = 0;
+            if (x[j].y == ytmp && x[j].x < xtmp) addme = 0;
+          }
+        }
+
+        // trim to shorter cutoff
+
+        const flt_t delx = xtmp - x[j].x;
+        const flt_t dely = ytmp - x[j].y;
+        const flt_t delz = ztmp - x[j].z;
+        const flt_t rsq = delx * delx + dely * dely + delz * delz;
+
+        if (rsq > cutsq_custom) addme = 0;
+
+        if (addme)
+          neighptr[n++] = joriginal;
+      }
+
+      ilist[ii] = i;
+      firstneigh[i] = neighptr;
+      numneigh[i] = n;
+
+      int pad_end = n;
+      IP_PRE_neighbor_pad(pad_end, 0);
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma vector aligned
+      #pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \
+              avg=INTEL_COMPILE_WIDTH/2
+      #endif
+      for ( ; n < pad_end; n++)
+        neighptr[n] = e_nall;
+
+      ipage.vgot(n);
+      if (ipage.status())
+        error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+    }
+  }
+  list->inum = inum_full;
+}
+
+/* ----------------------------------------------------------------------
+   build half list from full 3-body list and trim to shorter cutoff
+   half list is already stored as first part of 3-body list
+------------------------------------------------------------------------- */
+
+template <class flt_t, class acc_t>
+void NPairHalffullNewtonTrimIntel::build_t3(NeighList *list, int *numhalf,
+                                            IntelBuffers<flt_t,acc_t> *buffers)
+{
+  const int inum_full = list->listfull->inum;
+  const int e_nall = atom->nlocal + atom->nghost;
+  const ATOM_T * _noalias const x = buffers->get_x();
+  int * _noalias const ilist = list->ilist;
+  int * _noalias const numneigh = list->numneigh;
+  int ** _noalias const firstneigh = list->firstneigh;
+  const int * _noalias const ilist_full = list->listfull->ilist;
+  const int * _noalias const numneigh_full = numhalf;
+  const int ** _noalias const firstneigh_full = (const int ** const)list->listfull->firstneigh;  // NOLINT
+
+  const flt_t cutsq_custom = cutoff_custom * cutoff_custom;
+
+  int packthreads = 1;
+  if (comm->nthreads > INTEL_HTHREADS) packthreads = comm->nthreads;
+
+  #if defined(_OPENMP)
+  #pragma omp parallel if (packthreads > 1)
+  #endif
+  {
+    int tid, ifrom, ito;
+    IP_PRE_omp_range_id(ifrom, ito, tid, inum_full, packthreads);
+
+    // each thread has its own page allocator
+    MyPage<int> &ipage = list->ipage[tid];
+    ipage.reset();
+
+    // loop over parent full list
+    for (int ii = ifrom; ii < ito; ii++) {
+      int n = 0;
+      int *neighptr = ipage.vget();
+
+      const int i = ilist_full[ii];
+      const flt_t xtmp = x[i].x;
+      const flt_t ytmp = x[i].y;
+      const flt_t ztmp = x[i].z;
+
+      // loop over full neighbor list
+
+      const int * _noalias const jlist = firstneigh_full[i];
+      const int jnum = numneigh_full[ii];
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma vector aligned
+      #pragma ivdep
+      #endif
+      for (int jj = 0; jj < jnum; jj++) {
+        const int joriginal = jlist[jj];
+        const int j = joriginal & NEIGHMASK;
+        int addme = 1;
+
+        // trim to shorter cutoff
+
+        const flt_t delx = xtmp - x[j].x;
+        const flt_t dely = ytmp - x[j].y;
+        const flt_t delz = ztmp - x[j].z;
+        const flt_t rsq = delx * delx + dely * dely + delz * delz;
+
+        if (rsq > cutsq_custom) addme = 0;
+
+        if (addme)
+          neighptr[n++] = joriginal;
+      }
+
+      ilist[ii] = i;
+      firstneigh[i] = neighptr;
+      numneigh[i] = n;
+
+      int pad_end = n;
+      IP_PRE_neighbor_pad(pad_end, 0);
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma vector aligned
+      #pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \
+              avg=INTEL_COMPILE_WIDTH/2
+      #endif
+      for ( ; n < pad_end; n++)
+        neighptr[n] = e_nall;
+
+      ipage.vgot(n);
+      if (ipage.status())
+        error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+    }
+  }
+  list->inum = inum_full;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void NPairHalffullNewtonTrimIntel::build(NeighList *list)
+{
+  if (_fix->three_body_neighbor() == 0) {
+    if (_fix->precision() == FixIntel::PREC_MODE_MIXED)
+      build_t(list, _fix->get_mixed_buffers());
+    else if (_fix->precision() == FixIntel::PREC_MODE_DOUBLE)
+      build_t(list, _fix->get_double_buffers());
+    else
+      build_t(list, _fix->get_single_buffers());
+  } else {
+    int *nhalf, *cnum;
+    if (_fix->precision() == FixIntel::PREC_MODE_MIXED) {
+      _fix->get_mixed_buffers()->get_list_data3(list->listfull, nhalf, cnum);
+      build_t3<float>(list, nhalf, _fix->get_mixed_buffers());
+    } else if (_fix->precision() == FixIntel::PREC_MODE_DOUBLE) {
+      _fix->get_double_buffers()->get_list_data3(list->listfull, nhalf, cnum);
+      build_t3<double>(list, nhalf, _fix->get_double_buffers());
+    } else {
+      _fix->get_single_buffers()->get_list_data3(list->listfull, nhalf, cnum);
+      build_t3<float>(list, nhalf, _fix->get_single_buffers());
+    }
+  }
+}
diff --git a/src/INTEL/npair_halffull_newton_trim_intel.h b/src/INTEL/npair_halffull_newton_trim_intel.h
new file mode 100644
index 0000000000..096cf3bd66
--- /dev/null
+++ b/src/INTEL/npair_halffull_newton_trim_intel.h
@@ -0,0 +1,61 @@
+// clang-format off
+/* -*- 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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(halffull/newton/trim/intel,
+           NPairHalffullNewtonTrimIntel,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI| NP_TRIM | NP_INTEL);
+
+NPairStyle(halffull/newton/skip/trim/intel,
+           NPairHalffullNewtonTrimIntel,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_INTEL);
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_HALFFULL_NEWTON_TRIM_INTEL_H
+#define LMP_NPAIR_HALFFULL_NEWTON_TRIM_INTEL_H
+
+#include "fix_intel.h"
+#include "npair.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+namespace LAMMPS_NS {
+
+class NPairHalffullNewtonTrimIntel : public NPair {
+ public:
+  NPairHalffullNewtonTrimIntel(class LAMMPS *);
+  void build(class NeighList *) override;
+
+ protected:
+  FixIntel *_fix;
+
+  template <class flt_t, class acc_t> void build_t(NeighList *, IntelBuffers<flt_t, acc_t> *);
+
+  template <class flt_t, class acc_t> void build_t3(NeighList *, int *, IntelBuffers<flt_t, acc_t> *);
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/INTEL/npair_trim_intel.cpp b/src/INTEL/npair_trim_intel.cpp
new file mode 100644
index 0000000000..61c20db547
--- /dev/null
+++ b/src/INTEL/npair_trim_intel.cpp
@@ -0,0 +1,138 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "npair_trim_intel.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "modify.h"
+#include "my_page.h"
+#include "neigh_list.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairTrimIntel::NPairTrimIntel(LAMMPS *lmp) : NPair(lmp) {
+  _fix = static_cast<FixIntel *>(modify->get_fix_by_id("package_intel"));
+  if (!_fix) error->all(FLERR, "The 'package intel' command is required for /intel styles");
+}
+
+/* ----------------------------------------------------------------------
+   trim from copy list to shorter cutoff
+------------------------------------------------------------------------- */
+
+template <class flt_t, class acc_t>
+void NPairTrimIntel::build_t(NeighList *list,
+                                       IntelBuffers<flt_t,acc_t> *buffers)
+{
+  const int inum_copy = list->listcopy->inum;
+  const int nlocal = atom->nlocal;
+  const int e_nall = nlocal + atom->nghost;
+  const ATOM_T * _noalias const x = buffers->get_x();
+  int * _noalias const ilist = list->ilist;
+  int * _noalias const numneigh = list->numneigh;
+  int ** _noalias const firstneigh = list->firstneigh;
+  const int * _noalias const ilist_copy = list->listcopy->ilist;
+  const int * _noalias const numneigh_copy = list->listcopy->numneigh;
+  const int ** _noalias const firstneigh_copy = (const int ** const)list->listcopy->firstneigh;  // NOLINT
+
+  const flt_t cutsq_custom = cutoff_custom * cutoff_custom;
+
+  #if defined(_OPENMP)
+  #pragma omp parallel
+  #endif
+  {
+    int tid, ifrom, ito;
+    IP_PRE_omp_range_id(ifrom, ito, tid, inum_copy, comm->nthreads);
+
+    // each thread has its own page allocator
+    MyPage<int> &ipage = list->ipage[tid];
+    ipage.reset();
+
+    // loop over parent copy list
+    for (int ii = ifrom; ii < ito; ii++) {
+      int n = 0;
+      int *neighptr = ipage.vget();
+
+      const int i = ilist_copy[ii];
+      const flt_t xtmp = x[i].x;
+      const flt_t ytmp = x[i].y;
+      const flt_t ztmp = x[i].z;
+
+      // loop over copy neighbor list
+
+      const int * _noalias const jlist = firstneigh_copy[i];
+      const int jnum = numneigh_copy[i];
+
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma vector aligned
+      #pragma ivdep
+      #endif
+      for (int jj = 0; jj < jnum; jj++) {
+        const int joriginal = jlist[jj];
+        const int j = joriginal & NEIGHMASK;
+        int addme = 1;
+
+        // trim to shorter cutoff
+
+        const flt_t delx = xtmp - x[j].x;
+        const flt_t dely = ytmp - x[j].y;
+        const flt_t delz = ztmp - x[j].z;
+        const flt_t rsq = delx * delx + dely * dely + delz * delz;
+
+        if (rsq > cutsq_custom) addme = 0;
+
+        if (addme)
+          neighptr[n++] = joriginal;
+      }
+
+      ilist[ii] = i;
+      firstneigh[i] = neighptr;
+      numneigh[i] = n;
+
+      int pad_end = n;
+      IP_PRE_neighbor_pad(pad_end, 0);
+      #if defined(LMP_SIMD_COMPILER)
+      #pragma vector aligned
+      #pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \
+              avg=INTEL_COMPILE_WIDTH/2
+      #endif
+      for ( ; n < pad_end; n++)
+        neighptr[n] = e_nall;
+
+      ipage.vgot(n);
+      if (ipage.status())
+        error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+    }
+  }
+  list->inum = inum_copy;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void NPairTrimIntel::build(NeighList *list)
+{
+  if (_fix->precision() == FixIntel::PREC_MODE_MIXED)
+    build_t(list, _fix->get_mixed_buffers());
+  else if (_fix->precision() == FixIntel::PREC_MODE_DOUBLE)
+    build_t(list, _fix->get_double_buffers());
+  else
+    build_t(list, _fix->get_single_buffers());
+}
diff --git a/src/INTEL/npair_trim_intel.h b/src/INTEL/npair_trim_intel.h
new file mode 100644
index 0000000000..6a68c19b26
--- /dev/null
+++ b/src/INTEL/npair_trim_intel.h
@@ -0,0 +1,53 @@
+// clang-format off
+/* -*- 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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(trim/intel,
+           NPairTrimIntel,
+           NP_COPY | NP_TRIM | NP_INTEL);
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_TRIM_INTEL_H
+#define LMP_NPAIR_TRIM_INTEL_H
+
+#include "fix_intel.h"
+#include "npair.h"
+
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
+namespace LAMMPS_NS {
+
+class NPairTrimIntel : public NPair {
+ public:
+  NPairTrimIntel(class LAMMPS *);
+  void build(class NeighList *) override;
+
+ protected:
+  FixIntel *_fix;
+
+  template <class flt_t, class acc_t> void build_t(NeighList *, IntelBuffers<flt_t, acc_t> *);
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/INTEL/pair_eam_alloy_intel.cpp b/src/INTEL/pair_eam_alloy_intel.cpp
index 8df26f273b..40e802e730 100644
--- a/src/INTEL/pair_eam_alloy_intel.cpp
+++ b/src/INTEL/pair_eam_alloy_intel.cpp
@@ -138,14 +138,8 @@ void PairEAMAlloyIntel::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
-
-      //
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       values = reader.next_values(5);
       file->nrho = values.next_int();
diff --git a/src/INTEL/pair_eam_fs_intel.cpp b/src/INTEL/pair_eam_fs_intel.cpp
index 8c065c2de1..7b235a05e8 100644
--- a/src/INTEL/pair_eam_fs_intel.cpp
+++ b/src/INTEL/pair_eam_fs_intel.cpp
@@ -138,14 +138,8 @@ void PairEAMFSIntel::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
-
-      //
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       values = reader.next_values(5);
       file->nrho = values.next_int();
diff --git a/src/INTEL/pair_sw_intel.cpp b/src/INTEL/pair_sw_intel.cpp
index a882f8bfba..37fe19260a 100644
--- a/src/INTEL/pair_sw_intel.cpp
+++ b/src/INTEL/pair_sw_intel.cpp
@@ -1101,7 +1101,11 @@ void PairSWIntel::allocate()
 
 void PairSWIntel::init_style()
 {
+  // there is no support for skipping threebody loops (yet)
+  bool tmp_threebody = skip_threebody_flag;
+  skip_threebody_flag = false;
   PairSW::init_style();
+  skip_threebody_flag = tmp_threebody;
 
   map[0] = map[1];
 
diff --git a/src/INTERLAYER/pair_drip.cpp b/src/INTERLAYER/pair_drip.cpp
index 2bd6a16e8c..e7b340c516 100644
--- a/src/INTERLAYER/pair_drip.cpp
+++ b/src/INTERLAYER/pair_drip.cpp
@@ -256,11 +256,15 @@ void PairDRIP::read_file(char *filename)
       int n = -1;
       for (int m = 0; m < nparams; m++) {
         if (i == params[m].ielement && j == params[m].jelement) {
-          if (n >= 0) error->all(FLERR, "DRIP potential file has duplicate entry");
+          if (n >= 0)
+            error->all(FLERR, "DRIP potential file has a duplicate entry for: {} {}", elements[i],
+                       elements[j]);
           n = m;
         }
       }
-      if (n < 0) error->all(FLERR, "Potential file is missing an entry");
+      if (n < 0)
+        error->all(FLERR, "Potential file is missing an entry for: {} {}", elements[i],
+                   elements[j]);
       elem2param[i][j] = n;
     }
   }
diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
index 8e502a9f1f..49b2adbd33 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
@@ -313,14 +313,14 @@ void PairILPGrapheneHBN::read_file(char *filename)
       for (int m = 0; m < nparams; m++) {
         if (i == params[m].ielement && j == params[m].jelement) {
           if (n >= 0)
-            error->all(FLERR, "{} potential file {} has a duplicate entry", variant_map[variant],
-                       filename);
+            error->all(FLERR, "{} potential file {} has a duplicate entry for: {} {}",
+                       variant_map[variant], filename, elements[i], elements[j]);
           n = m;
         }
       }
       if (n < 0)
-        error->all(FLERR, "{} potential file {} is missing an entry", variant_map[variant],
-                   filename);
+        error->all(FLERR, "{} potential file {} is missing an entry for: {} {}",
+                   variant_map[variant], filename, elements[i], elements[j]);
       elem2param[i][j] = n;
       cutILPsq[i][j] = params[n].rcut * params[n].rcut;
     }
diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
index 0c005d53a2..116018f18a 100644
--- a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
+++ b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
@@ -289,11 +289,15 @@ void PairKolmogorovCrespiFull::read_file(char *filename)
       int n = -1;
       for (int m = 0; m < nparams; m++) {
         if (i == params[m].ielement && j == params[m].jelement) {
-          if (n >= 0) error->all(FLERR, "KC potential file has duplicate entry");
+          if (n >= 0)
+            error->all(FLERR, "KC potential file has a duplicate entry for: {} {}", elements[i],
+                       elements[j]);
           n = m;
         }
       }
-      if (n < 0) error->all(FLERR, "Potential file is missing an entry");
+      if (n < 0)
+        error->all(FLERR, "Potential file is missing an entry for: {} {}", elements[i],
+                   elements[j]);
       elem2param[i][j] = n;
       cutKCsq[i][j] = params[n].rcut * params[n].rcut;
     }
diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp b/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp
index 144e09cb50..a2abdc9a1c 100644
--- a/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp
+++ b/src/INTERLAYER/pair_kolmogorov_crespi_z.cpp
@@ -379,11 +379,15 @@ void PairKolmogorovCrespiZ::read_file(char *filename)
       int n = -1;
       for (int m = 0; m < nparams; m++) {
         if (i == params[m].ielement && j == params[m].jelement) {
-          if (n >= 0) error->all(FLERR, "Potential file has duplicate entry");
+          if (n >= 0)
+            error->all(FLERR, "Potential file has a duplicate entry for: {} {}", elements[i],
+                       elements[j]);
           n = m;
         }
       }
-      if (n < 0) error->all(FLERR, "Potential file is missing an entry");
+      if (n < 0)
+        error->all(FLERR, "Potential file is missing an entry for: {} {}", elements[i],
+                   elements[j]);
       elem2param[i][j] = n;
     }
   }
diff --git a/src/INTERLAYER/pair_lebedeva_z.cpp b/src/INTERLAYER/pair_lebedeva_z.cpp
index 95e23d3348..0c2c285504 100644
--- a/src/INTERLAYER/pair_lebedeva_z.cpp
+++ b/src/INTERLAYER/pair_lebedeva_z.cpp
@@ -376,11 +376,13 @@ void PairLebedevaZ::read_file(char *filename)
       int n = -1;
       for (int m = 0; m < nparams; m++) {
         if (i == params[m].ielement && j == params[m].jelement) {
-          if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+          if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {}",
+                                 elements[i], elements[j]);
           n = m;
         }
       }
-      if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+      if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {}",
+                            elements[i], elements[j]);
       elem2param[i][j] = n;
     }
   }
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 022da7855a..cfdf0356f7 100755
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -182,6 +182,13 @@ action kokkos_base.h
 action kokkos_base_fft.h fft3d.h
 action kokkos_few.h
 action kokkos_type.h
+action meam_kokkos.h meam.h
+action meam_dens_final_kokkos.h meam_dens_final.cpp
+action meam_dens_init_kokkos.h meam_dens_init.cpp
+action meam_force_kokkos.h meam_force.cpp
+action meam_funcs_kokkos.h meam_funcs.cpp
+action meam_impl_kokkos.h meam_impl.cpp
+action meam_setup_done_kokkos.h meam_setup_done.cpp
 action memory_kokkos.h
 action modify_kokkos.cpp
 action modify_kokkos.h
@@ -197,6 +204,8 @@ action npair_halffull_kokkos.cpp
 action npair_halffull_kokkos.h
 action npair_skip_kokkos.cpp
 action npair_skip_kokkos.h
+action npair_trim_kokkos.cpp
+action npair_trim_kokkos.h
 action npair_kokkos.cpp
 action npair_kokkos.h
 action npair_ssa_kokkos.cpp npair_half_bin_newton_ssa.cpp
@@ -285,8 +294,10 @@ action pair_lj_gromacs_coul_gromacs_kokkos.cpp pair_lj_gromacs_coul_gromacs.cpp
 action pair_lj_gromacs_coul_gromacs_kokkos.h pair_lj_gromacs_coul_gromacs.h
 action pair_lj_gromacs_kokkos.cpp pair_lj_gromacs.cpp
 action pair_lj_gromacs_kokkos.h pair_lj_gromacs.h
-action pair_lj_sdk_kokkos.cpp pair_lj_sdk.cpp
-action pair_lj_sdk_kokkos.h pair_lj_sdk.h
+action pair_lj_spica_kokkos.cpp pair_lj_spica.cpp
+action pair_lj_spica_kokkos.h pair_lj_spica.h
+action pair_meam_kokkos.cpp pair_meam.cpp
+action pair_meam_kokkos.h pair_meam.h
 action pair_morse_kokkos.cpp
 action pair_morse_kokkos.h
 action pair_multi_lucy_rx_kokkos.cpp pair_multi_lucy_rx.cpp
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 4883838273..fea5864225 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -109,6 +109,7 @@ void CommKokkos::init()
   exchange_comm_classic = lmp->kokkos->exchange_comm_classic;
   forward_comm_classic = lmp->kokkos->forward_comm_classic;
   forward_pair_comm_classic = lmp->kokkos->forward_pair_comm_classic;
+  reverse_pair_comm_classic = lmp->kokkos->reverse_pair_comm_classic;
   forward_fix_comm_classic = lmp->kokkos->forward_fix_comm_classic;
   reverse_comm_classic = lmp->kokkos->reverse_comm_classic;
   exchange_comm_on_host = lmp->kokkos->exchange_comm_on_host;
@@ -478,12 +479,13 @@ void CommKokkos::forward_comm_device(Pair *pair)
   int nsize = pair->comm_forward;
   KokkosBase* pairKKBase = dynamic_cast<KokkosBase*>(pair);
 
+  int nmax = max_buf_pair;
   for (iswap = 0; iswap < nswap; iswap++) {
-    int n = MAX(max_buf_pair,nsize*sendnum[iswap]);
-    n = MAX(n,nsize*recvnum[iswap]);
-    if (n > max_buf_pair)
-      grow_buf_pair(n);
+    nmax = MAX(nmax,nsize*sendnum[iswap]);
+    nmax = MAX(nmax,nsize*recvnum[iswap]);
   }
+  if (nmax > max_buf_pair)
+    grow_buf_pair(nmax);
 
   for (iswap = 0; iswap < nswap; iswap++) {
 
@@ -545,8 +547,76 @@ void CommKokkos::grow_buf_fix(int n) {
 
 void CommKokkos::reverse_comm(Pair *pair)
 {
-  k_sendlist.sync<LMPHostType>();
-  CommBrick::reverse_comm(pair);
+  if (pair->execution_space == Host || !pair->reverse_comm_device || reverse_pair_comm_classic) {
+    k_sendlist.sync<LMPHostType>();
+    CommBrick::reverse_comm(pair);
+  } else {
+    k_sendlist.sync<LMPDeviceType>();
+    reverse_comm_device<LMPDeviceType>(pair);
+  }
+}
+
+template<class DeviceType>
+void CommKokkos::reverse_comm_device(Pair *pair)
+{
+  int iswap,n;
+  MPI_Request request;
+  DAT::tdual_xfloat_1d k_buf_tmp;
+
+  KokkosBase* pairKKBase = dynamic_cast<KokkosBase*>(pair);
+
+  int nsize = MAX(pair->comm_reverse,pair->comm_reverse_off);
+
+  int nmax = max_buf_pair;
+  for (iswap = 0; iswap < nswap; iswap++) {
+    nmax = MAX(nmax,nsize*sendnum[iswap]);
+    nmax = MAX(nmax,nsize*recvnum[iswap]);
+  }
+  if (nmax > max_buf_pair)
+    grow_buf_pair(nmax);
+
+  for (iswap = nswap-1; iswap >= 0; iswap--) {
+
+    // pack buffer
+
+    n = pairKKBase->pack_reverse_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_send_pair);
+    DeviceType().fence();
+
+    // exchange with another proc
+    // if self, set recv buffer to send buffer
+
+    double* buf_send_pair;
+    double* buf_recv_pair;
+    if (lmp->kokkos->gpu_aware_flag) {
+      buf_send_pair = k_buf_send_pair.view<DeviceType>().data();
+      buf_recv_pair = k_buf_recv_pair.view<DeviceType>().data();
+    } else {
+      k_buf_send_pair.modify<DeviceType>();
+      k_buf_send_pair.sync<LMPHostType>();
+      buf_send_pair = k_buf_send_pair.h_view.data();
+      buf_recv_pair = k_buf_recv_pair.h_view.data();
+    }
+
+    if (sendproc[iswap] != me) {
+      if (sendnum[iswap])
+        MPI_Irecv(buf_recv_pair,nsize*sendnum[iswap],MPI_DOUBLE,sendproc[iswap],0,world,&request);
+      if (recvnum[iswap])
+        MPI_Send(buf_send_pair,n,MPI_DOUBLE,recvproc[iswap],0,world);
+      if (sendnum[iswap]) MPI_Wait(&request,MPI_STATUS_IGNORE);
+
+      if (!lmp->kokkos->gpu_aware_flag) {
+        k_buf_recv_pair.modify<LMPHostType>();
+        k_buf_recv_pair.sync<DeviceType>();
+      }
+      k_buf_tmp = k_buf_recv_pair;
+    } else k_buf_tmp = k_buf_send_pair;
+
+    // unpack buffer
+
+    pairKKBase->unpack_reverse_comm_kokkos(sendnum[iswap],k_sendlist,
+                                       iswap,k_buf_tmp);
+    DeviceType().fence();
+  }
 }
 
 void CommKokkos::forward_comm(Dump *dump)
diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h
index 3fcce82e2c..80736c1f92 100644
--- a/src/KOKKOS/comm_kokkos.h
+++ b/src/KOKKOS/comm_kokkos.h
@@ -27,6 +27,7 @@ class CommKokkos : public CommBrick {
   bool exchange_comm_classic;
   bool forward_comm_classic;
   bool forward_pair_comm_classic;
+  bool reverse_pair_comm_classic;
   bool forward_fix_comm_classic;
   bool reverse_comm_classic;
   bool exchange_comm_on_host;
@@ -58,6 +59,7 @@ class CommKokkos : public CommBrick {
   template<class DeviceType> void forward_comm_device(int dummy);
   template<class DeviceType> void reverse_comm_device();
   template<class DeviceType> void forward_comm_device(Pair *pair);
+  template<class DeviceType> void reverse_comm_device(Pair *pair);
   template<class DeviceType> void forward_comm_device(Fix *fix, int size=0);
   template<class DeviceType> void exchange_device();
   template<class DeviceType> void borders_device();
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 18f05fa281..cc53ff72e6 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -91,6 +91,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   exchange_comm_changed = 0;
   forward_comm_changed = 0;
   forward_pair_comm_changed = 0;
+  reverse_pair_comm_changed = 0;
   forward_fix_comm_changed = 0;
   reverse_comm_changed = 0;
 
@@ -239,7 +240,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     newtonflag = 0;
 
     exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 0;
-    forward_pair_comm_classic = forward_fix_comm_classic = 0;
+    forward_pair_comm_classic = reverse_pair_comm_classic = forward_fix_comm_classic = 0;
 
     exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
   } else {
@@ -253,7 +254,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     newtonflag = 1;
 
     exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 1;
-    forward_pair_comm_classic = forward_fix_comm_classic = 1;
+    forward_pair_comm_classic = reverse_pair_comm_classic = forward_fix_comm_classic = 1;
 
     exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
   }
@@ -394,17 +395,17 @@ void KokkosLMP::accelerator(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
       if (strcmp(arg[iarg+1],"no") == 0) {
         exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 1;
-        forward_pair_comm_classic = forward_fix_comm_classic = 1;
+        forward_pair_comm_classic = reverse_pair_comm_classic = forward_fix_comm_classic = 1;
 
         exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
       } else if (strcmp(arg[iarg+1],"host") == 0) {
         exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 0;
-        forward_pair_comm_classic = forward_fix_comm_classic = 1;
+        forward_pair_comm_classic = reverse_pair_comm_classic = forward_fix_comm_classic = 1;
 
         exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 1;
       } else if (strcmp(arg[iarg+1],"device") == 0) {
         exchange_comm_classic = forward_comm_classic = reverse_comm_classic = 0;
-        forward_pair_comm_classic = forward_fix_comm_classic = 0;
+        forward_pair_comm_classic = reverse_pair_comm_classic = forward_fix_comm_classic = 0;
 
         exchange_comm_on_host = forward_comm_on_host = reverse_comm_on_host = 0;
       } else error->all(FLERR,"Illegal package kokkos command");
@@ -441,6 +442,14 @@ void KokkosLMP::accelerator(int narg, char **arg)
       else error->all(FLERR,"Illegal package kokkos command");
       forward_pair_comm_changed = 0;
       iarg += 2;
+    } else if (strcmp(arg[iarg],"comm/pair/reverse") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
+      if (strcmp(arg[iarg+1],"no") == 0) reverse_pair_comm_classic = 1;
+      else if (strcmp(arg[iarg+1],"host") == 0) reverse_pair_comm_classic = 1;
+      else if (strcmp(arg[iarg+1],"device") == 0) reverse_pair_comm_classic = 0;
+      else error->all(FLERR,"Illegal package kokkos command");
+      reverse_pair_comm_changed = 0;
+      iarg += 2;
     } else if (strcmp(arg[iarg],"comm/fix/forward") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
       if (strcmp(arg[iarg+1],"no") == 0) forward_fix_comm_classic = 1;
@@ -486,8 +495,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
 
   if (pair_only_flag) {
     lmp->suffixp = lmp->suffix;
-    lmp->suffix = new char[7];
-    strcpy(lmp->suffix,"kk/host");
+    lmp->suffix = utils::strdup("kk/host");
   } else {
     // restore settings to regular suffix use, if previously, pair/only was used
     if (lmp->suffixp) {
@@ -515,6 +523,10 @@ void KokkosLMP::accelerator(int narg, char **arg)
       forward_pair_comm_classic = 1;
       forward_pair_comm_changed = 1;
     }
+    if (reverse_pair_comm_classic == 0) {
+      reverse_pair_comm_classic = 1;
+      reverse_pair_comm_changed = 1;
+    }
     if (forward_fix_comm_classic == 0) {
       forward_fix_comm_classic = 1;
       forward_fix_comm_changed = 1;
@@ -540,6 +552,10 @@ void KokkosLMP::accelerator(int narg, char **arg)
       forward_pair_comm_classic = 0;
       forward_pair_comm_changed = 0;
     }
+    if (reverse_pair_comm_changed) {
+      reverse_pair_comm_classic = 0;
+      reverse_pair_comm_changed = 0;
+    }
     if (forward_fix_comm_changed) {
       forward_fix_comm_classic = 0;
       forward_fix_comm_changed = 0;
diff --git a/src/KOKKOS/kokkos.h b/src/KOKKOS/kokkos.h
index 07d172e524..1cecd69c5f 100644
--- a/src/KOKKOS/kokkos.h
+++ b/src/KOKKOS/kokkos.h
@@ -30,6 +30,7 @@ class KokkosLMP : protected Pointers {
   int exchange_comm_classic;
   int forward_comm_classic;
   int forward_pair_comm_classic;
+  int reverse_pair_comm_classic;
   int forward_fix_comm_classic;
   int reverse_comm_classic;
   int exchange_comm_on_host;
@@ -38,6 +39,7 @@ class KokkosLMP : protected Pointers {
   int exchange_comm_changed;
   int forward_comm_changed;
   int forward_pair_comm_changed;
+  int reverse_pair_comm_changed;
   int forward_fix_comm_changed;
   int reverse_comm_changed;
   int nthreads,ngpus;
diff --git a/src/KOKKOS/kokkos_base.h b/src/KOKKOS/kokkos_base.h
index f18d55eec2..c593f0ae60 100644
--- a/src/KOKKOS/kokkos_base.h
+++ b/src/KOKKOS/kokkos_base.h
@@ -29,6 +29,10 @@ class KokkosBase {
                                        int, int *) {return 0;};
   virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d &) {}
 
+  virtual int pack_reverse_comm_kokkos(int, int, DAT::tdual_xfloat_1d &) {return 0;};
+  virtual void unpack_reverse_comm_kokkos(int, DAT::tdual_int_2d,
+                                          int, DAT::tdual_xfloat_1d &) {}
+
   // Fix
   virtual int pack_forward_comm_fix_kokkos(int, DAT::tdual_int_2d,
                                            int, DAT::tdual_xfloat_1d &,
diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index a537851829..f7aeb3d1cd 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -21,7 +21,6 @@
 #include <Kokkos_Core.hpp>
 #include <Kokkos_DualView.hpp>
 #include <Kokkos_Timer.hpp>
-#include <Kokkos_Vectorization.hpp>
 #include <Kokkos_ScatterView.hpp>
 #include <Kokkos_UnorderedMap.hpp>
 
diff --git a/src/KOKKOS/math_special_kokkos.cpp b/src/KOKKOS/math_special_kokkos.cpp
index 89f6586581..84c584a5cc 100644
--- a/src/KOKKOS/math_special_kokkos.cpp
+++ b/src/KOKKOS/math_special_kokkos.cpp
@@ -477,59 +477,3 @@ double MathSpecialKokkos::erfcx_y100(const double y100)
     return 1.0;
 } /* erfcx_y100 */
 
-/* optimizer friendly implementation of exp2(x).
- *
- * strategy:
- *
- * split argument into an integer part and a fraction:
- * ipart = floor(x+0.5);
- * fpart = x - ipart;
- *
- * compute exp2(ipart) from setting the ieee754 exponent
- * compute exp2(fpart) using a pade' approximation for x in [-0.5;0.5[
- *
- * the result becomes: exp2(x) = exp2(ipart) * exp2(fpart)
- */
-
-/* IEEE 754 double precision floating point data manipulation */
-typedef union
-{
-    double   f;
-    uint64_t u;
-    struct {int32_t  i0,i1;} s;
-}  udi_t;
-
-static const double fm_exp2_q[] = {
-/*  1.00000000000000000000e0, */
-    2.33184211722314911771e2,
-    4.36821166879210612817e3
-};
-static const double fm_exp2_p[] = {
-    2.30933477057345225087e-2,
-    2.02020656693165307700e1,
-    1.51390680115615096133e3
-};
-
-double MathSpecialKokkos::exp2_x86(double x)
-{
-    double   ipart, fpart, px, qx;
-    udi_t    epart;
-
-    ipart = floor(x+0.5);
-    fpart = x - ipart;
-    epart.s.i0 = 0;
-    epart.s.i1 = (((int) ipart) + 1023) << 20;
-
-    x = fpart*fpart;
-
-    px =        fm_exp2_p[0];
-    px = px*x + fm_exp2_p[1];
-    qx =    x + fm_exp2_q[0];
-    px = px*x + fm_exp2_p[2];
-    qx = qx*x + fm_exp2_q[1];
-
-    px = px * fpart;
-
-    x = 1.0 + 2.0*(px/(qx-px));
-    return epart.f*x;
-}
diff --git a/src/KOKKOS/math_special_kokkos.h b/src/KOKKOS/math_special_kokkos.h
index 802d1c2979..35a8bf56c5 100644
--- a/src/KOKKOS/math_special_kokkos.h
+++ b/src/KOKKOS/math_special_kokkos.h
@@ -22,79 +22,233 @@ namespace LAMMPS_NS {
 
 namespace MathSpecialKokkos {
 
+  /*! Fast tabulated factorial function
+   *
+   *  This function looks up pre-computed factorial values for arguments of n = 0
+   *  to a maximum of 167, which is the maximal value representable by a double
+   *  precision floating point number.  For other values of n a NaN value is returned.
+   *
+   *  \param   n  argument (valid: 0 <= n <= 167)
+   *  \return  value of n! as double precision number or NaN */
+
+  extern double factorial(const int n);
+
+  /* optimizer friendly implementation of exp2(x).
+   *
+   * strategy:
+   *
+   * split argument into an integer part and a fraction:
+   * ipart = floor(x+0.5);
+   * fpart = x - ipart;
+   *
+   * compute exp2(ipart) from setting the ieee754 exponent
+   * compute exp2(fpart) using a pade' approximation for x in [-0.5;0.5[
+   *
+   * the result becomes: exp2(x) = exp2(ipart) * exp2(fpart)
+   */
+
+  /* IEEE 754 double precision floating point data manipulation */
+  typedef union
+  {
+    double   f;
+    uint64_t u;
+    struct {int32_t  i0,i1;} s;
+  }  udi_t;
+
+  /* double precision constants */
+  #define FM_DOUBLE_LOG2OFE  1.4426950408889634074
+
+  /*! Fast implementation of 2^x without argument checks for little endian CPUs
+   *
+   *  This function implements an optimized version of pow(2.0, x) that does not
+   *  check for valid arguments and thus may only be used where arguments are well
+   *  behaved.  The implementation makes assumptions about the layout of double
+   *  precision floating point numbers in memory and thus will only work on little
+   *  endian CPUs.  If little endian cannot be safely detected, the result of
+   *  calling pow(2.0, x) will be returned.  This function also is the basis for
+   *  the fast exponential fm_exp(x).
+   *
+   *  \param   x argument
+   *  \return  value of 2^x as double precision number */
+
+  KOKKOS_INLINE_FUNCTION
+  static double exp2_x86(double x)
+  {
+  #if defined(__BYTE_ORDER__) && (__BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__)
+      double   ipart, fpart, px, qx;
+      udi_t    epart;
+
+  const double fm_exp2_q[2] = {
+  /*  1.00000000000000000000e0, */
+      2.33184211722314911771e2,
+      4.36821166879210612817e3
+  };
+  const double fm_exp2_p[3] = {
+      2.30933477057345225087e-2,
+      2.02020656693165307700e1,
+      1.51390680115615096133e3
+  };
+
+      ipart = floor(x+0.5);
+      fpart = x - ipart;
+      epart.s.i0 = 0;
+      epart.s.i1 = (((int) ipart) + 1023) << 20;
+
+      x = fpart*fpart;
+
+      px =        fm_exp2_p[0];
+      px = px*x + fm_exp2_p[1];
+      qx =    x + fm_exp2_q[0];
+      px = px*x + fm_exp2_p[2];
+      qx = qx*x + fm_exp2_q[1];
+
+      px = px * fpart;
+
+      x = 1.0 + 2.0*(px/(qx-px));
+      return epart.f*x;
+  #else
+      return pow(2.0, x);
+  #endif
+  }
+
+  /*! Fast implementation of exp(x) for little endian CPUs
+   *
+   *  This function implements an optimized version of exp(x) for little endian CPUs.
+   *  It calls the exp2_x86(x) function with a suitable prefactor to x to return exp(x).
+   *  The implementation makes assumptions about the layout of double
+   *  precision floating point numbers in memory and thus will only work on little
+   *  endian CPUs.  If little endian cannot be safely detected, the result of
+   *  calling the exp(x) implementation in the standard math library will be returned.
+   *
+   *  \param   x argument
+   *  \return  value of e^x as double precision number */
+
+  KOKKOS_INLINE_FUNCTION
+  static double fm_exp(double x)
+  {
+  #if defined(__BYTE_ORDER__) && (__BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__)
+      if (x < -1022.0/FM_DOUBLE_LOG2OFE) return 0;
+      if (x > 1023.0/FM_DOUBLE_LOG2OFE) return INFINITY;
+      return exp2_x86(FM_DOUBLE_LOG2OFE * x);
+  #else
+      return ::exp(x);
+  #endif
+  }
+
   // support function for scaled error function complement
 
   extern double erfcx_y100(const double y100);
 
-  // fast 2**x function without argument checks for little endian CPUs
-  extern double exp2_x86(double x);
-
-  // scaled error function complement exp(x*x)*erfc(x) for coul/long styles
+  /*! Fast scaled error function complement exp(x*x)*erfc(x) for coul/long styles
+   *
+   *  This is a portable fast implementation of exp(x*x)*erfc(x) that can be used
+   *  in coul/long pair styles as a replacement for the polynomial expansion that
+   *  is/was widely used.  Unlike the polynomial expansion, that is only accurate
+   *  at the level of single precision floating point it provides full double precision
+   *  accuracy, but at comparable speed (unlike the erfc() implementation shipped
+   *  with GNU standard math library).
+   *
+   *  \param   x argument
+   *  \return  value of e^(x*x)*erfc(x) */
 
   static inline double my_erfcx(const double x)
   {
-    if (x >= 0.0) return erfcx_y100(400.0/(4.0+x));
-    else return 2.0*exp(x*x) - erfcx_y100(400.0/(4.0-x));
+    if (x >= 0.0)
+      return erfcx_y100(400.0 / (4.0 + x));
+    else
+      return 2.0 * exp(x * x) - erfcx_y100(400.0 / (4.0 - x));
   }
 
-  // exp(-x*x) for coul/long styles
+  /*! Fast implementation of exp(-x*x) for little endian CPUs for coul/long styles
+   *
+   *  This function implements an optimized version of exp(-x*x) based on exp2_x86()
+   *  for use with little endian CPUs. If little endian cannot be safely detected,
+   *  the result of calling the exp(-x*x) implementation in the standard math
+   *  library will be returned.
+   *
+   *  \param   x argument
+   *  \return  value of e^(-x*x) as double precision number */
 
   static inline double expmsq(double x)
   {
     x *= x;
     x *= 1.4426950408889634074; // log_2(e)
-#if defined(__BYTE_ORDER__) &&  __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__
+#if defined(__BYTE_ORDER__) && __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__
     return (x < 1023.0) ? exp2_x86(-x) : 0.0;
 #else
     return (x < 1023.0) ? exp2(-x) : 0.0;
 #endif
   }
 
-  // x**2, use instead of pow(x,2.0)
-  KOKKOS_INLINE_FUNCTION
-  static double square(const double &x) { return x*x; }
+  /*! Fast inline version of pow(x, 2.0)
+   *
+   *  \param   x argument
+   *  \return  x*x */
 
-  // x**3, use instead of pow(x,3.0)
   KOKKOS_INLINE_FUNCTION
-  static double cube(const double &x) { return x*x*x; }
+  static double square(const double &x) { return x * x; }
+
+  /*! Fast inline version of pow(x, 3.0)
+   *
+   *  \param   x argument
+   *  \return  x*x */
+
+  KOKKOS_INLINE_FUNCTION
+  static double cube(const double &x) { return x * x * x; }
+
+  /* Fast inline version of pow(-1.0, n)
+   *
+   *  \param   n argument (integer)
+   *  \return  -1 if n is odd, 1.0 if n is even */
 
-  // return -1.0 for odd n, 1.0 for even n, like pow(-1.0,n)
   KOKKOS_INLINE_FUNCTION
   static double powsign(const int n) { return (n & 1) ? -1.0 : 1.0; }
 
-  // optimized version of pow(x,n) with n being integer
-  // up to 10x faster than pow(x,y)
+  /* Fast inline version of pow(x,n) for integer n
+   *
+   * This is a version of pow(x,n) optimized for n being integer.
+   * Speedups of up to 10x faster than pow(x,y) have been measured.
+   *
+   *  \param   n argument (integer)
+   *  \return  value of x^n */
 
   KOKKOS_INLINE_FUNCTION
-  static double powint(const double &x, const int n) {
-    double yy,ww;
+  static double powint(const double &x, const int n)
+  {
+    double yy, ww;
 
     if (x == 0.0) return 0.0;
     int nn = (n > 0) ? n : -n;
     ww = x;
 
-    for (yy = 1.0; nn != 0; nn >>= 1, ww *=ww)
+    for (yy = 1.0; nn != 0; nn >>= 1, ww *= ww)
       if (nn & 1) yy *= ww;
 
-    return (n > 0) ? yy : 1.0/yy;
+    return (n > 0) ? yy : 1.0 / yy;
   }
 
-  // optimized version of (sin(x)/x)**n with n being a _positive_ integer
+  /* Fast inline version of (sin(x)/x)^n as used by PPPM kspace styles
+   *
+   * This is an optimized function to compute (sin(x)/x)^n as frequently used by PPPM.
+   *
+   *  \param   n argument (integer). Expected to be positive.
+   *  \return  value of (sin(x)/x)^n */
 
   KOKKOS_INLINE_FUNCTION
-  static double powsinxx(const double &x, int n) {
-    double yy,ww;
+  static double powsinxx(const double &x, int n)
+  {
+    double yy, ww;
 
     if (x == 0.0) return 1.0;
 
-    ww = sin(x)/x;
+    ww = sin(x) / x;
 
-    for (yy = 1.0; n != 0; n >>= 1, ww *=ww)
+    for (yy = 1.0; n != 0; n >>= 1, ww *= ww)
       if (n & 1) yy *= ww;
 
     return yy;
   }
-}
-}
+}    // namespace MathSpecialKokkos
+}    // namespace LAMMPS_NS
 
 #endif
diff --git a/src/KOKKOS/meam_dens_final_kokkos.h b/src/KOKKOS/meam_dens_final_kokkos.h
new file mode 100644
index 0000000000..a3b95e837d
--- /dev/null
+++ b/src/KOKKOS/meam_dens_final_kokkos.h
@@ -0,0 +1,164 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "meam_kokkos.h"
+#include "math_special.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void
+MEAMKokkos<DeviceType>::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_atom,
+                      typename ArrayTypes<DeviceType>::t_efloat_1d eatom, int ntype, typename AT::t_int_1d type, typename AT::t_int_1d d_map, typename AT::t_int_2d d_scale, int& errorflag, EV_FLOAT &ev_all)
+{
+  EV_FLOAT ev;
+  this->eflag_either = eflag_either;
+  this->eflag_global = eflag_global;
+  this->eflag_atom = eflag_atom;
+  this->d_eatom = eatom;
+  this->ntype = ntype;
+  this->type = type;
+  this->d_map = d_map;
+  this->d_scale = d_scale;
+
+  Kokkos::deep_copy(d_errorflag,0);
+
+  // Complete the calculation of density
+
+  copymode = 1;
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMDensFinal>(0,nlocal),*this,ev);
+  ev_all.evdwl += ev.evdwl;
+  copymode = 0;
+
+  auto h_errorflag = Kokkos::create_mirror_view_and_copy(LMPHostType(),d_errorflag);
+  errorflag = h_errorflag();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void MEAMKokkos<DeviceType>::operator()(TagMEAMDensFinal, const int &i, EV_FLOAT& ev) const {
+
+  F_FLOAT rhob, G, dG, Gbar, dGbar, gam, shp[3], Z;
+  F_FLOAT denom, rho_bkgd, Fl;
+  double scaleii;
+
+  int elti = d_map[type[i]];
+  if (elti >= 0) {
+    scaleii = d_scale(type[i],type[i]);
+    d_rho1[i] = 0.0;
+    d_rho2[i] = -1.0 / 3.0 * d_arho2b[i] * d_arho2b[i];
+    d_rho3[i] = 0.0;
+    for (int m = 0; m < 3; m++) {
+      d_rho1[i] += d_arho1(i,m) * d_arho1(i,m);
+      d_rho3[i] -= 3.0 / 5.0 * d_arho3b(i,m) * d_arho3b(i,m);
+    }
+    for (int m = 0; m < 6; m++)
+      d_rho2[i] += v2D[m] * d_arho2(i,m) * d_arho2(i,m);
+    for (int m = 0; m < 10; m++)
+      d_rho3[i] += v3D[m] * d_arho3(i,m) * d_arho3(i,m);
+
+    if (d_rho0[i] > 0.0) {
+      if (ialloy == 1) {
+        d_t_ave(i,0) = fdiv_zero_kk(d_t_ave(i,0), d_tsq_ave(i,0));
+        d_t_ave(i,1) = fdiv_zero_kk(d_t_ave(i,1), d_tsq_ave(i,1));
+        d_t_ave(i,2) = fdiv_zero_kk(d_t_ave(i,2), d_tsq_ave(i,2));
+      } else if (ialloy == 2) {
+        d_t_ave(i,0) = t1_meam[elti];
+        d_t_ave(i,1) = t2_meam[elti];
+        d_t_ave(i,2) = t3_meam[elti];
+      } else {
+        d_t_ave(i,0) /= d_rho0[i];
+        d_t_ave(i,1) /= d_rho0[i];
+        d_t_ave(i,2) /= d_rho0[i];
+      }
+    }
+
+    d_gamma[i] = d_t_ave(i,0) * d_rho1[i] + d_t_ave(i,1) * d_rho2[i] + d_t_ave(i,2) * d_rho3[i];
+
+    if (d_rho0[i] > 0.0)
+      d_gamma[i] /= (d_rho0[i] * d_rho0[i]);
+
+    Z = get_Zij(lattce_meam[elti][elti]);
+
+    G = G_gam(d_gamma[i], ibar_meam[elti], d_errorflag());
+    if (d_errorflag() != 0)
+      return;
+
+    get_shpfcn(lattce_meam[elti][elti], stheta_meam[elti][elti], ctheta_meam[elti][elti], shp);
+    if (ibar_meam[elti] <= 0) {
+      Gbar = 1.0;
+      dGbar = 0.0;
+    } else {
+      if (mix_ref_t == 1)
+        gam = (d_t_ave(i,0) * shp[0] + d_t_ave(i,1) * shp[1] + d_t_ave(i,2) * shp[2]) / (Z * Z);
+      else
+        gam = (t1_meam[elti] * shp[0] + t2_meam[elti] * shp[1] + t3_meam[elti] * shp[2]) /
+              (Z * Z);
+      Gbar = G_gam(gam, ibar_meam[elti], d_errorflag());
+    }
+    d_rho[i] = d_rho0[i] * G;
+
+    if (mix_ref_t == 1) {
+      if (ibar_meam[elti] <= 0) {
+        Gbar = 1.0;
+        dGbar = 0.0;
+      } else {
+        gam = (d_t_ave(i,0) * shp[0] + d_t_ave(i,1) * shp[1] + d_t_ave(i,2) * shp[2]) / (Z * Z);
+        Gbar = dG_gam(gam, ibar_meam[elti], dGbar);
+      }
+      rho_bkgd = rho0_meam[elti] * Z * Gbar;
+    } else {
+      if (bkgd_dyn == 1)
+        rho_bkgd = rho0_meam[elti] * Z;
+      else
+        rho_bkgd = rho_ref_meam[elti];
+    }
+    rhob = d_rho[i] / rho_bkgd;
+    denom = 1.0 / rho_bkgd;
+
+    G = dG_gam(d_gamma[i], ibar_meam[elti], dG);
+
+    d_dgamma1[i] = (G - 2 * dG * d_gamma[i]) * denom;
+
+    if (!iszero_kk(d_rho0[i]))
+      d_dgamma2[i] = (dG / d_rho0[i]) * denom;
+    else
+      d_dgamma2[i] = 0.0;
+
+    // dgamma3 is nonzero only if we are using the "mixed" rule for
+    // computing t in the reference system (which is not correct, but
+    // included for backward compatibility
+    if (mix_ref_t == 1)
+      d_dgamma3[i] = d_rho0[i] * G * dGbar / (Gbar * Z * Z) * denom;
+    else
+      d_dgamma3[i] = 0.0;
+
+    Fl = embedding(A_meam[elti], Ec_meam[elti][elti], rhob, d_frhop[i]);
+
+    if (eflag_either) {
+      Fl *= scaleii;
+      if (eflag_global) {
+        ev.evdwl += Fl;
+      }
+      if (eflag_atom) {
+        d_eatom[i] += Fl;
+      }
+    }
+  }
+}
+
diff --git a/src/KOKKOS/meam_dens_init_kokkos.h b/src/KOKKOS/meam_dens_init_kokkos.h
new file mode 100644
index 0000000000..4342cc1ba1
--- /dev/null
+++ b/src/KOKKOS/meam_dens_init_kokkos.h
@@ -0,0 +1,602 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "meam_kokkos.h"
+#include "math_special_kokkos.h"
+
+using namespace LAMMPS_NS;
+using namespace MathSpecialKokkos;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG>
+KOKKOS_INLINE_FUNCTION
+void MEAMKokkos<DeviceType>::operator()(TagMEAMDensInit<NEIGHFLAG>, const int &i) const {
+  int ii, offsetval;
+  ii = d_ilist_half[i];
+  offsetval = d_offset[i];
+  // compute screening function and derivatives
+  this->template getscreen<NEIGHFLAG>(ii, offsetval, x, d_numneigh_half,
+            d_numneigh_full, ntype, type, d_map);
+
+  // calculate intermediate density terms to be communicated
+  this->template calc_rho1<NEIGHFLAG>(ii, ntype, type, d_map, x, d_numneigh_half, offsetval);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void MEAMKokkos<DeviceType>::operator()(TagMEAMZero, const int &i) const {
+  d_rho0[i] = 0.0;
+  d_arho2b[i] = 0.0;
+  d_arho1(i,0) = d_arho1(i,1) = d_arho1(i,2) = 0.0;
+  for (int j = 0; j < 6; j++)
+    d_arho2(i,j) = 0.0;
+  for (int j = 0; j < 10; j++)
+    d_arho3(i,j) = 0.0;
+  d_arho3b(i,0) = d_arho3b(i,1) = d_arho3b(i,2) = 0.0;
+  d_t_ave(i,0) = d_t_ave(i,1) = d_t_ave(i,2) = 0.0;
+  d_tsq_ave(i,0) = d_tsq_ave(i,1) = d_tsq_ave(i,2) = 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void
+MEAMKokkos<DeviceType>::meam_dens_setup(int atom_nmax, int nall, int n_neigh)
+{
+  MemoryKokkos *memoryKK = (MemoryKokkos *)memory;
+
+  // grow local arrays if necessary
+
+  if (atom_nmax > nmax) {
+    memoryKK->destroy_kokkos(k_rho,rho);
+    memoryKK->destroy_kokkos(k_rho0,rho0);
+    memoryKK->destroy_kokkos(k_rho1,rho1);
+    memoryKK->destroy_kokkos(k_rho2,rho2);
+    memoryKK->destroy_kokkos(k_rho3,rho3);
+    memoryKK->destroy_kokkos(k_frhop,frhop);
+    memoryKK->destroy_kokkos(k_gamma,gamma);
+    memoryKK->destroy_kokkos(k_dgamma1,dgamma1);
+    memoryKK->destroy_kokkos(k_dgamma2,dgamma2);
+    memoryKK->destroy_kokkos(k_dgamma3,dgamma3);
+    memoryKK->destroy_kokkos(k_arho2b,arho2b);
+    memoryKK->destroy_kokkos(k_arho1,arho1);
+    memoryKK->destroy_kokkos(k_arho2,arho2);
+    memoryKK->destroy_kokkos(k_arho3,arho3);
+    memoryKK->destroy_kokkos(k_arho3b,arho3b);
+    memoryKK->destroy_kokkos(k_t_ave,t_ave);
+    memoryKK->destroy_kokkos(k_tsq_ave,tsq_ave);
+
+    nmax = atom_nmax;
+//    memory->create(rho, nmax, "pair:rho");
+    k_rho = DAT::tdual_ffloat_1d("pair:rho",nmax);
+    d_rho = k_rho.template view<DeviceType>();
+    h_rho = k_rho.h_view;
+ //   memory->create(rho0, nmax, "pair:rho0");
+    k_rho0 = DAT::tdual_ffloat_1d("pair:rho0",nmax);
+    d_rho0 = k_rho0.template view<DeviceType>();
+    h_rho0 = k_rho0.h_view;
+    //memory->create(rho1, nmax, "pair:rho1");
+    k_rho1 = DAT::tdual_ffloat_1d("pair:rho1",nmax);
+    d_rho1 = k_rho1.template view<DeviceType>();
+    h_rho1 = k_rho1.h_view;
+    //memory->create(rho2, nmax, "pair:rho2");
+    k_rho2 = DAT::tdual_ffloat_1d("pair:rho2",nmax);
+    d_rho2 = k_rho2.template view<DeviceType>();
+    h_rho2 = k_rho2.h_view;
+    //memory->create(rho3, nmax, "pair:rho3");
+    k_rho3 = DAT::tdual_ffloat_1d("pair:rho3",nmax);
+    d_rho3 = k_rho3.template view<DeviceType>();
+    h_rho3 = k_rho3.h_view;
+    //memory->create(frhop, nmax, "pair:frhop");
+    k_frhop = DAT::tdual_ffloat_1d("pair:frhop",nmax);
+    d_frhop = k_frhop.template view<DeviceType>();
+    h_frhop = k_frhop.h_view;
+    //memory->create(gamma, nmax, "pair:gamma");
+    k_gamma = DAT::tdual_ffloat_1d("pair:gamma",nmax);
+    d_gamma = k_gamma.template view<DeviceType>();
+    h_gamma = k_gamma.h_view;
+    //memory->create(dgamma1, nmax, "pair:dgamma1");
+    k_dgamma1 = DAT::tdual_ffloat_1d("pair:dgamma1",nmax);
+    d_dgamma1 = k_dgamma1.template view<DeviceType>();
+    h_dgamma1 = k_dgamma1.h_view;
+    //memory->create(dgamma2, nmax, "pair:dgamma2");
+    k_dgamma2 = DAT::tdual_ffloat_1d("pair:dgamma2",nmax);
+    d_dgamma2 = k_dgamma2.template view<DeviceType>();
+    h_dgamma2 = k_dgamma2.h_view;
+    //memory->create(dgamma3, nmax, "pair:dgamma3");
+    k_dgamma3 = DAT::tdual_ffloat_1d("pair:dgamma3",nmax);
+    d_dgamma3 = k_dgamma3.template view<DeviceType>();
+    h_dgamma3 = k_dgamma3.h_view;
+    //memory->create(arho2b, nmax, "pair:arho2b");
+    k_arho2b = DAT::tdual_ffloat_1d("pair:arho2b",nmax);
+    d_arho2b = k_arho2b.template view<DeviceType>();
+    h_arho2b = k_arho2b.h_view;
+    //memory->create(arho1, nmax, 3, "pair:arho1");
+    k_arho1 = DAT::tdual_ffloat_2d("pair:arho1",nmax, 3);
+    d_arho1 = k_arho1.template view<DeviceType>();
+    h_arho1 = k_arho1.h_view;
+    //memory->create(arho2, nmax, 6, "pair:arho2");
+    k_arho2 = DAT::tdual_ffloat_2d("pair:arho2",nmax, 6);
+    d_arho2 = k_arho2.template view<DeviceType>();
+    h_arho2 = k_arho2.h_view;
+    //memory->create(arho3, nmax, 10, "pair:arho3");
+    k_arho3 = DAT::tdual_ffloat_2d("pair:arho3",nmax, 10);
+    d_arho3 = k_arho3.template view<DeviceType>();
+    h_arho3 = k_arho3.h_view;
+    //memory->create(arho3b, nmax, 3, "pair:arho3b");
+    k_arho3b = DAT::tdual_ffloat_2d("pair:arho3b",nmax, 3);
+    d_arho3b = k_arho3b.template view<DeviceType>();
+    h_arho3b = k_arho3b.h_view;
+    //memory->create(t_ave, nmax, 3, "pair:t_ave");
+    k_t_ave = DAT::tdual_ffloat_2d("pair:t_ave",nmax, 3);
+    d_t_ave = k_t_ave.template view<DeviceType>();
+    h_t_ave = k_t_ave.h_view;
+    //memory->create(tsq_ave, nmax, 3, "pair:tsq_ave");
+    k_tsq_ave = DAT::tdual_ffloat_2d("pair:tsq_ave",nmax, 3);
+    d_tsq_ave = k_tsq_ave.template view<DeviceType>();
+    h_tsq_ave = k_tsq_ave.h_view;
+  }
+
+  if (n_neigh > maxneigh) {
+    memoryKK->destroy_kokkos(k_scrfcn,scrfcn);
+    memoryKK->destroy_kokkos(k_dscrfcn,dscrfcn);
+    memoryKK->destroy_kokkos(k_fcpair,fcpair);
+    maxneigh = n_neigh;
+   // memory->create(scrfcn, maxneigh, "pair:scrfcn");
+    k_scrfcn = DAT::tdual_ffloat_1d("pair:scrfcn", maxneigh);
+    d_scrfcn = k_scrfcn.template view<DeviceType>();
+    h_scrfcn = k_scrfcn.h_view;
+    //memory->create(dscrfcn, maxneigh, "pair:dscrfcn");
+    k_dscrfcn = DAT::tdual_ffloat_1d("pair:dscrfcn", maxneigh);
+    d_dscrfcn = k_dscrfcn.template view<DeviceType>();
+    h_dscrfcn = k_dscrfcn.h_view;
+    //memory->create(fcpair, maxneigh, "pair:fcpair");
+    k_fcpair = DAT::tdual_ffloat_1d("pair:fcpair", maxneigh);
+    d_fcpair = k_fcpair.template view<DeviceType>();
+    h_fcpair = k_fcpair.h_view;
+  }
+
+  // zero out local arrays
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagMEAMZero>(0, nall),*this);
+  copymode = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void
+MEAMKokkos<DeviceType>::meam_dens_init(int inum_half, int ntype, typename AT::t_int_1d type, typename AT::t_int_1d d_map, typename AT::t_x_array x, typename AT::t_int_1d d_numneigh_half, typename AT::t_int_1d d_numneigh_full,
+                     typename AT::t_int_1d d_ilist_half, typename AT::t_neighbors_2d d_neighbors_half, typename AT::t_neighbors_2d d_neighbors_full, typename AT::t_int_1d d_offset, int neighflag, int need_dup)
+{
+  this->ntype = ntype;
+  this->type = type;
+  this->d_map = d_map;
+  this->x = x;
+  this->d_numneigh_half = d_numneigh_half;
+  this->d_numneigh_full = d_numneigh_full;
+  this->d_ilist_half = d_ilist_half;
+  this->d_neighbors_half = d_neighbors_half;
+  this->d_neighbors_full = d_neighbors_full;
+  this->d_offset = d_offset;
+  this->nlocal = nlocal;
+
+  if (need_dup) {
+    dup_rho0 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_rho0);
+    dup_arho2b = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_arho2b);
+    dup_arho1 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_arho1);
+    dup_arho2 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_arho2);
+    dup_arho3 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_arho3);
+    dup_arho3b = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_arho3b);
+    dup_t_ave = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_t_ave);
+    dup_tsq_ave = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_tsq_ave);
+  } else {
+    ndup_rho0 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_rho0);
+    ndup_arho2b = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_arho2b);
+    ndup_arho1 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_arho1);
+    ndup_arho2 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_arho2);
+    ndup_arho3 = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_arho3);
+    ndup_arho3b = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_arho3b);
+    ndup_t_ave = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_t_ave);
+    ndup_tsq_ave = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_tsq_ave);
+  }
+
+  copymode = 1;
+  if (neighflag == HALF)
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagMEAMDensInit<HALF> >(0,inum_half),*this);
+  else if (neighflag == HALFTHREAD)
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagMEAMDensInit<HALFTHREAD> >(0,inum_half),*this);
+  copymode = 0;
+
+  if (need_dup) {
+    Kokkos::Experimental::contribute(d_rho0, dup_rho0);
+    Kokkos::Experimental::contribute(d_arho2b, dup_arho2b);
+    Kokkos::Experimental::contribute(d_arho1, dup_arho1);
+    Kokkos::Experimental::contribute(d_arho2, dup_arho2);
+    Kokkos::Experimental::contribute(d_arho3, dup_arho3);
+    Kokkos::Experimental::contribute(d_arho3b, dup_arho3b);
+    Kokkos::Experimental::contribute(d_t_ave, dup_t_ave);
+    Kokkos::Experimental::contribute(d_tsq_ave, dup_tsq_ave);
+
+    // free duplicated memory
+    dup_rho0 = decltype(dup_rho0)();
+    dup_arho2b = decltype(dup_arho2b)();
+    dup_arho1 = decltype(dup_arho1)();
+    dup_arho2 = decltype(dup_arho2)();
+    dup_arho3 = decltype(dup_arho3)();
+    dup_arho3b = decltype(dup_arho3b)();
+    dup_t_ave = decltype(dup_t_ave)();
+    dup_tsq_ave = decltype(dup_tsq_ave)();
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG>
+KOKKOS_INLINE_FUNCTION
+void
+MEAMKokkos<DeviceType>::getscreen(int i, int offset, typename AT::t_x_array x, typename AT::t_int_1d d_numneigh_half,
+                typename AT::t_int_1d d_numneigh_full, int /*ntype*/, typename AT::t_int_1d type, typename AT::t_int_1d d_map)
+const {
+  const double drinv = 1.0 / delr_meam;
+  const int elti = d_map[type[i]];
+  if (elti < 0) return;
+
+  const double xitmp = x(i,0);
+  const double yitmp = x(i,1);
+  const double zitmp = x(i,2);
+
+  for (int jn = 0; jn < d_numneigh_half[i]; jn++) {
+    const int j = d_neighbors_half(i,jn);
+
+    const int eltj = d_map[type[j]];
+    if (eltj < 0) continue;
+
+    // First compute screening function itself, sij
+    const double xjtmp = x(j,0);
+    const double yjtmp = x(j,1);
+    const double zjtmp = x(j,2);
+    const double delxij = xjtmp - xitmp;
+    const double delyij = yjtmp - yitmp;
+    const double delzij = zjtmp - zitmp;
+
+    const double rij2 = delxij * delxij + delyij * delyij + delzij * delzij;
+
+    if (rij2 > cutforcesq) {
+      d_dscrfcn[offset+jn] = 0.0;
+      d_scrfcn[offset+jn] = 0.0;
+      d_fcpair[offset+jn] = 0.0;
+      continue;
+    }
+
+    // Now compute derivatives
+    const double rbound = ebound_meam[elti][eltj] * rij2;
+    const double rij = sqrt(rij2);
+    const double rnorm = (cutforce - rij) * drinv;
+    double sij = 1.0;
+
+    // if rjk2 > ebound*rijsq, atom k is definitely outside the ellipse
+    for (int kn = 0; kn < d_numneigh_full[i]; kn++) {
+      int k = d_neighbors_full(i,kn);
+      if (k == j) continue;
+      int eltk = d_map[type[k]];
+      if (eltk < 0) continue;
+
+      const double xktmp = x(k,0);
+      const double yktmp = x(k,1);
+      const double zktmp = x(k,2);
+
+      const double delxjk = xktmp - xjtmp;
+      const double delyjk = yktmp - yjtmp;
+      const double delzjk = zktmp - zjtmp;
+      const double rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;
+      if (rjk2 > rbound) continue;
+
+      const double delxik = xktmp - xitmp;
+      const double delyik = yktmp - yitmp;
+      const double delzik = zktmp - zitmp;
+      const double rik2 = delxik * delxik + delyik * delyik + delzik * delzik;
+      if (rik2 > rbound) continue;
+
+      const double xik = rik2 / rij2;
+      const double xjk = rjk2 / rij2;
+      const double a = 1 - (xik - xjk) * (xik - xjk);
+      // if a < 0, then ellipse equation doesn't describe this case and
+      // atom k can't possibly screen i-j
+      if (a <= 0.0) continue;
+
+      double cikj = (2.0 * (xik + xjk) + a - 2.0) / a;
+      const double Cmax = Cmax_meam[elti][eltj][eltk];
+      const double Cmin = Cmin_meam[elti][eltj][eltk];
+      double sikj;
+      if (cikj >= Cmax) continue;
+      // note that cikj may be slightly negative (within numerical
+      // tolerance) if atoms are colinear, so don't reject that case here
+      // (other negative cikj cases were handled by the test on "a" above)
+      else if (cikj <= Cmin) {
+        sij = 0.0;
+        break;
+      } else {
+        const double delc = Cmax - Cmin;
+        cikj = (cikj - Cmin) / delc;
+        sikj = fcut(cikj);
+      }
+      sij *= sikj;
+    }
+
+    double dfc;
+    const double fc = dfcut(rnorm, dfc);
+    const double fcij = fc;
+    const double dfcij = dfc * drinv;
+
+    // Now compute derivatives
+    d_dscrfcn[offset+jn] = 0.0;
+    const double sfcij = sij * fcij;
+    if (!iszero_kk(sfcij) && !isone_kk(sfcij)) {
+      for (int kn = 0; kn < d_numneigh_full[i]; kn++) {
+        const int k = d_neighbors_full(i,kn);
+        if (k == j) continue;
+        const int eltk = d_map[type[k]];
+        if (eltk < 0) continue;
+
+        const double delxjk = x(k,0) - xjtmp;
+        const double delyjk = x(k,1) - yjtmp;
+        const double delzjk = x(k,2) - zjtmp;
+        const double rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;
+        if (rjk2 > rbound) continue;
+
+        const double delxik = x(k,0) - xitmp;
+        const double delyik = x(k,1) - yitmp;
+        const double delzik = x(k,2) - zitmp;
+        const double rik2 = delxik * delxik + delyik * delyik + delzik * delzik;
+        if (rik2 > rbound) continue;
+
+        const double xik = rik2 / rij2;
+        const double xjk = rjk2 / rij2;
+        const double a = 1 - (xik - xjk) * (xik - xjk);
+        // if a < 0, then ellipse equation doesn't describe this case and
+        // atom k can't possibly screen i-j
+        if (a <= 0.0) continue;
+
+        double cikj = (2.0 * (xik + xjk) + a - 2.0) / a;
+        const double Cmax = Cmax_meam[elti][eltj][eltk];
+        const double Cmin = Cmin_meam[elti][eltj][eltk];
+        if (cikj >= Cmax) {
+          continue;
+          // Note that cikj may be slightly negative (within numerical
+          // tolerance) if atoms are colinear, so don't reject that case
+          // here
+          // (other negative cikj cases were handled by the test on "a"
+          // above)
+          // Note that we never have 0<cikj<Cmin here, else sij=0
+          // (rejected above)
+        } else {
+          const double delc = Cmax - Cmin;
+          cikj = (cikj - Cmin) / delc;
+          double dfikj;
+          const double sikj = dfcut(cikj, dfikj);
+          const double coef1 = dfikj / (delc * sikj);
+          const double dCikj = dCfunc(rij2, rik2, rjk2);
+          d_dscrfcn[offset+jn] += coef1 * dCikj;
+        }
+      }
+      const double coef1 = sfcij;
+      const double coef2 = sij * dfcij / rij;
+      d_dscrfcn[offset+jn] = d_dscrfcn[offset+jn] * coef1 - coef2;
+    }
+
+    d_scrfcn[offset+jn] = sij;
+    d_fcpair[offset+jn] = fcij;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+template<int NEIGHFLAG>
+KOKKOS_INLINE_FUNCTION
+void
+MEAMKokkos<DeviceType>::calc_rho1(int i, int /*ntype*/, typename AT::t_int_1d type, typename AT::t_int_1d d_map, typename AT::t_x_array x, typename AT::t_int_1d d_numneigh,
+                int offset) const
+{
+  // The rho0, etc. arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
+
+  auto v_rho0 = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_rho0),decltype(ndup_rho0)>::get(dup_rho0,ndup_rho0);
+  auto a_rho0 = v_rho0.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_arho2b = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_arho2b),decltype(ndup_arho2b)>::get(dup_arho2b,ndup_arho2b);
+  auto a_arho2b = v_arho2b.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_arho1 = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_arho1),decltype(ndup_arho1)>::get(dup_arho1,ndup_arho1);
+  auto a_arho1 = v_arho1.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_arho2 = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_arho2),decltype(ndup_arho2)>::get(dup_arho2,ndup_arho2);
+  auto a_arho2 = v_arho2.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_arho3 = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_arho3),decltype(ndup_arho3)>::get(dup_arho3,ndup_arho3);
+  auto a_arho3 = v_arho3.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_arho3b = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_arho3b),decltype(ndup_arho3b)>::get(dup_arho3b,ndup_arho3b);
+  auto a_arho3b = v_arho3b.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_t_ave = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_t_ave),decltype(ndup_t_ave)>::get(dup_t_ave,ndup_t_ave);
+  auto a_t_ave = v_t_ave.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+  auto v_tsq_ave = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_tsq_ave),decltype(ndup_tsq_ave)>::get(dup_tsq_ave,ndup_tsq_ave);
+  auto a_tsq_ave = v_tsq_ave.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
+
+  const int elti = d_map[type[i]];
+  const double xtmp = x(i,0);
+  const double ytmp = x(i,1);
+  const double ztmp = x(i,2);
+  for (int jn = 0; jn < d_numneigh[i]; jn++) {
+    if (!iszero_kk(d_scrfcn[offset+jn])) {
+      const int j = d_neighbors_half(i,jn);
+      const double sij = d_scrfcn[offset+jn] * d_fcpair[offset+jn];
+      double delij[3];
+      delij[0] = x(j,0) - xtmp;
+      delij[1] = x(j,1) - ytmp;
+      delij[2] = x(j,2) - ztmp;
+      const double rij2 = delij[0] * delij[0] + delij[1] * delij[1] + delij[2] * delij[2];
+      if (rij2 < cutforcesq) {
+        const int eltj = d_map[type[j]];
+        const double rij = sqrt(rij2);
+        const double ai = rij / re_meam[elti][elti] - 1.0;
+        const double aj = rij / re_meam[eltj][eltj] - 1.0;
+        const double ro0i = rho0_meam[elti];
+        const double ro0j = rho0_meam[eltj];
+        const double rhoa0j = ro0j * MathSpecialKokkos::fm_exp(-beta0_meam[eltj] * aj) * sij;
+        double rhoa1j = ro0j * MathSpecialKokkos::fm_exp(-beta1_meam[eltj] * aj) * sij;
+        double rhoa2j = ro0j * MathSpecialKokkos::fm_exp(-beta2_meam[eltj] * aj) * sij;
+        double rhoa3j = ro0j * MathSpecialKokkos::fm_exp(-beta3_meam[eltj] * aj) * sij;
+        const double rhoa0i = ro0i * MathSpecialKokkos::fm_exp(-beta0_meam[elti] * ai) * sij;
+        double rhoa1i = ro0i * MathSpecialKokkos::fm_exp(-beta1_meam[elti] * ai) * sij;
+        double rhoa2i = ro0i * MathSpecialKokkos::fm_exp(-beta2_meam[elti] * ai) * sij;
+        double rhoa3i = ro0i * MathSpecialKokkos::fm_exp(-beta3_meam[elti] * ai) * sij;
+        if (ialloy == 1) {
+          rhoa1j *= t1_meam[eltj];
+          rhoa2j *= t2_meam[eltj];
+          rhoa3j *= t3_meam[eltj];
+          rhoa1i *= t1_meam[elti];
+          rhoa2i *= t2_meam[elti];
+          rhoa3i *= t3_meam[elti];
+        }
+        a_rho0[i] += rhoa0j;
+        a_rho0[j] += rhoa0i;
+        // For ialloy = 2, use single-element value (not average)
+        if (ialloy != 2) {
+          a_t_ave(i,0) += t1_meam[eltj] * rhoa0j;
+          a_t_ave(i,1) += t2_meam[eltj] * rhoa0j;
+          a_t_ave(i,2) += t3_meam[eltj] * rhoa0j;
+          a_t_ave(j,0) += t1_meam[elti] * rhoa0i;
+          a_t_ave(j,1) += t2_meam[elti] * rhoa0i;
+          a_t_ave(j,2) += t3_meam[elti] * rhoa0i;
+        }
+        if (ialloy == 1) {
+          a_tsq_ave(i,0) += t1_meam[eltj] * t1_meam[eltj] * rhoa0j;
+          a_tsq_ave(i,1) += t2_meam[eltj] * t2_meam[eltj] * rhoa0j;
+          a_tsq_ave(i,2) += t3_meam[eltj] * t3_meam[eltj] * rhoa0j;
+          a_tsq_ave(j,0) += t1_meam[elti] * t1_meam[elti] * rhoa0i;
+          a_tsq_ave(j,1) += t2_meam[elti] * t2_meam[elti] * rhoa0i;
+          a_tsq_ave(j,2) += t3_meam[elti] * t3_meam[elti] * rhoa0i;
+        }
+        a_arho2b[i] += rhoa2j;
+        a_arho2b[j] += rhoa2i;
+
+        const double A1j = rhoa1j / rij;
+        const double A2j = rhoa2j / rij2;
+        const double A3j = rhoa3j / (rij2 * rij);
+        const double A1i = rhoa1i / rij;
+        const double A2i = rhoa2i / rij2;
+        const double A3i = rhoa3i / (rij2 * rij);
+        int nv2 = 0;
+        int nv3 = 0;
+        for (int m = 0; m < 3; m++) {
+          a_arho1(i,m) += A1j * delij[m];
+          a_arho1(j,m) += -A1i * delij[m];
+          a_arho3b(i,m) += rhoa3j * delij[m] / rij;
+          a_arho3b(j,m) += -rhoa3i * delij[m] / rij;
+          for (int n = m; n < 3; n++) {
+            a_arho2(i,nv2) += A2j * delij[m] * delij[n];
+            a_arho2(j,nv2) += A2i * delij[m] * delij[n];
+            nv2++;
+            for (int p = n; p < 3; p++) {
+              a_arho3(i,nv3) += A3j * delij[m] * delij[n] * delij[p];
+              a_arho3(j,nv3) += -A3i * delij[m] * delij[n] * delij[p];
+              nv3++;
+            }
+          }
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+//Cutoff function and derivative
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::dfcut(const double xi, double& dfc) const
+{
+  if (xi >= 1.0) {
+    dfc = 0.0;
+    return 1.0;
+  } else if (xi <= 0.0) {
+    dfc = 0.0;
+    return 0.0;
+  } else {
+    const double a = 1.0 - xi;
+    const double a3 = a * a * a;
+    const double a4 = a * a3;
+    const double a1m4 = 1.0 - a4;
+
+    dfc = 8 * a1m4 * a3;
+    return a1m4*a1m4;
+  }
+}
+
+  //-----------------------------------------------------------------------------
+  // Derivative of Cikj w.r.t. rij
+  // Inputs: rij,rij2,rik2,rjk2
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::dCfunc(const double rij2, const double rik2, const double rjk2) const
+{
+  const double rij4 = rij2 * rij2;
+  const double a = rik2 - rjk2;
+  const double b = rik2 + rjk2;
+  const double asq = a*a;
+  double denom = rij4 - asq;
+  denom = denom * denom;
+  return -4 * (-2 * rij2 * asq + rij4 * b + asq * b) / denom;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void MEAMKokkos<DeviceType>::dCfunc2(const double rij2, const double rik2, const double rjk2, double& dCikj1, double& dCikj2) const
+{
+  const double rij4 = rij2 * rij2;
+  const double rik4 = rik2 * rik2;
+  const double rjk4 = rjk2 * rjk2;
+  const double a = rik2 - rjk2;
+  double denom = rij4 - a * a;
+  denom = denom * denom;
+  dCikj1 = 4 * rij2 * (rij4 + rik4 + 2 * rik2 * rjk2 - 3 * rjk4 - 2 * rij2 * a) / denom;
+  dCikj2 = 4 * rij2 * (rij4 - 3 * rik4 + 2 * rik2 * rjk2 + rjk4 + 2 * rij2 * a) / denom;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::fcut(const double xi) const
+{
+  double a;
+  if (xi >= 1.0)
+    return 1.0;
+  else if (xi <= 0.0)
+    return 0.0;
+  else {
+    // ( 1.d0 - (1.d0 - xi)**4 )**2, but with better codegen
+    a = 1.0 - xi;
+    a *= a; a *= a;
+    a = 1.0 - a;
+    return a * a;
+  }
+}
+
diff --git a/src/KOKKOS/meam_force_kokkos.h b/src/KOKKOS/meam_force_kokkos.h
new file mode 100644
index 0000000000..e7e6c64231
--- /dev/null
+++ b/src/KOKKOS/meam_force_kokkos.h
@@ -0,0 +1,613 @@
+#include "math_special_kokkos.h"
+#include "meam_kokkos.h"
+#include <algorithm>
+
+using namespace LAMMPS_NS;
+using namespace MathSpecialKokkos;
+
+template <class DeviceType>
+void MEAMKokkos<DeviceType>::meam_force(
+    int inum_half, int eflag_global, int eflag_atom, int vflag_global, int vflag_atom,
+    typename ArrayTypes<DeviceType>::t_efloat_1d eatom, int ntype, typename AT::t_int_1d type,
+    typename AT::t_int_1d d_map, typename AT::t_x_array x, typename AT::t_int_1d numneigh,
+    typename AT::t_int_1d numneigh_full, typename AT::t_f_array f,
+    typename ArrayTypes<DeviceType>::t_virial_array vatom, typename AT::t_int_1d d_ilist_half,
+    typename AT::t_int_1d d_offset, typename AT::t_neighbors_2d d_neighbors_half,
+    typename AT::t_neighbors_2d d_neighbors_full, int neighflag, int need_dup, EV_FLOAT &ev_all)
+{
+  EV_FLOAT ev;
+
+  this->eflag_either = eflag_either;
+  this->eflag_global = eflag_global;
+  this->eflag_atom = eflag_atom;
+  this->vflag_global = vflag_global;
+  this->vflag_atom = vflag_atom;
+  eflag_either = eflag_atom || eflag_global;
+  vflag_either = vflag_atom || vflag_global;
+  this->d_eatom = eatom;
+  this->ntype = ntype;
+  this->type = type;
+  this->d_map = d_map;
+  this->x = x;
+  this->d_numneigh_half = numneigh;
+  this->d_numneigh_full = numneigh_full;
+  this->d_neighbors_half = d_neighbors_half;
+  this->d_neighbors_full = d_neighbors_full;
+  this->f = f;
+  this->d_vatom = vatom;
+  this->d_ilist_half = d_ilist_half;
+  this->d_offset = d_offset;
+
+  if (need_dup) {
+    dup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,
+                                                      Kokkos::Experimental::ScatterDuplicated>(f);
+    if (eflag_atom)
+      dup_eatom = Kokkos::Experimental::create_scatter_view<
+          Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_eatom);
+    if (vflag_atom)
+      dup_vatom = Kokkos::Experimental::create_scatter_view<
+          Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);
+  } else {
+    ndup_f =
+        Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum,
+                                                  Kokkos::Experimental::ScatterNonDuplicated>(f);
+    if (eflag_atom)
+      ndup_eatom = Kokkos::Experimental::create_scatter_view<
+          Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_eatom);
+    if (vflag_atom)
+      ndup_vatom = Kokkos::Experimental::create_scatter_view<
+          Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);
+  }
+
+  copymode = 1;
+  if (neighflag == HALF)
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMForce<HALF>>(0, inum_half),
+                            *this, ev);
+  else if (neighflag == HALFTHREAD)
+    Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagMEAMForce<HALFTHREAD>>(0, inum_half),
+                            *this, ev);
+  ev_all += ev;
+  copymode = 0;
+
+  if (need_dup) {
+    Kokkos::Experimental::contribute(f, dup_f);
+    if (eflag_atom) Kokkos::Experimental::contribute(d_eatom, dup_eatom);
+    if (vflag_atom) Kokkos::Experimental::contribute(d_vatom, dup_vatom);
+
+    // free duplicated memory
+    dup_f = decltype(dup_f)();
+    if (eflag_atom) dup_eatom = decltype(dup_eatom)();
+    if (vflag_atom) dup_vatom = decltype(dup_vatom)();
+  }
+}
+
+template <class DeviceType>
+template <int NEIGHFLAG>
+KOKKOS_INLINE_FUNCTION void MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIGHFLAG>,
+                                                               const int &ii, EV_FLOAT &ev) const
+{
+  int i, j, jn, k, kn, kk, m, n, p, q;
+  int nv2, nv3, elti, eltj, eltk, ind;
+  X_FLOAT xitmp, yitmp, zitmp, delij[3];
+  double rij2, rij, rij3;
+  double v[6], fi[3], fj[3];
+  double third, sixth;
+  double pp, dUdrij, dUdsij, dUdrijm[3], force, forcem;
+  double recip, phi, phip;
+  double sij;
+  double a1, a1i, a1j, a2, a2i, a2j;
+  double a3i, a3j;
+  double shpi[3], shpj[3];
+  double ai, aj, ro0i, ro0j, invrei, invrej;
+  double rhoa0j, drhoa0j, rhoa0i, drhoa0i;
+  double rhoa1j, drhoa1j, rhoa1i, drhoa1i;
+  double rhoa2j, drhoa2j, rhoa2i, drhoa2i;
+  double a3, a3a, rhoa3j, drhoa3j, rhoa3i, drhoa3i;
+  double drho0dr1, drho0dr2, drho0ds1, drho0ds2;
+  double drho1dr1, drho1dr2, drho1ds1, drho1ds2;
+  double drho1drm1[3], drho1drm2[3];
+  double drho2dr1, drho2dr2, drho2ds1, drho2ds2;
+  double drho2drm1[3], drho2drm2[3];
+  double drho3dr1, drho3dr2, drho3ds1, drho3ds2;
+  double drho3drm1[3], drho3drm2[3];
+  double dt1dr1, dt1dr2, dt1ds1, dt1ds2;
+  double dt2dr1, dt2dr2, dt2ds1, dt2ds2;
+  double dt3dr1, dt3dr2, dt3ds1, dt3ds2;
+  double drhodr1, drhodr2, drhods1, drhods2, drhodrm1[3], drhodrm2[3];
+  double arg;
+  double arg1i1, arg1j1, arg1i2, arg1j2, arg1i3, arg1j3, arg3i3, arg3j3;
+  double dsij1, dsij2, force1, force2;
+  double t1i, t2i, t3i, t1j, t2j, t3j;
+  int fnoffset;
+
+  // The f, etc. arrays are duplicated for OpenMP, atomic for CUDA, and neither for Serial
+
+  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>>();
+  auto v_eatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG, DeviceType>, decltype(dup_eatom),
+                                   decltype(ndup_eatom)>::get(dup_eatom, ndup_eatom);
+  auto a_eatom = v_eatom.template access<AtomicDup_v<NEIGHFLAG, DeviceType>>();
+  auto v_vatom = ScatterViewHelper<NeedDup_v<NEIGHFLAG, DeviceType>, decltype(dup_vatom),
+                                   decltype(ndup_vatom)>::get(dup_vatom, ndup_vatom);
+  auto a_vatom = v_vatom.template access<AtomicDup_v<NEIGHFLAG, DeviceType>>();
+
+  i = d_ilist_half[ii];
+  fnoffset = d_offset[i];
+  third = 1.0 / 3.0;
+  sixth = 1.0 / 6.0;
+
+  elti = d_map[type[i]];
+  if (elti < 0) return;
+
+  xitmp = x(i, 0);
+  yitmp = x(i, 1);
+  zitmp = x(i, 2);
+
+  // Treat each pair
+  for (jn = 0; jn < d_numneigh_half[i]; jn++) {
+    j = d_neighbors_half(i, jn);
+    eltj = d_map[type[j]];
+
+    if (!iszero_kk(d_scrfcn[fnoffset + jn]) && eltj >= 0) {
+
+      sij = d_scrfcn[fnoffset + jn] * d_fcpair[fnoffset + jn];
+      delij[0] = x(j, 0) - xitmp;
+      delij[1] = x(j, 1) - yitmp;
+      delij[2] = x(j, 2) - zitmp;
+      rij2 = delij[0] * delij[0] + delij[1] * delij[1] + delij[2] * delij[2];
+      if (rij2 < cutforcesq) {
+        rij = sqrt(rij2);
+        recip = 1.0 / rij;
+
+        // Compute phi and phip
+        ind = eltind[elti][eltj];
+        pp = rij * rdrar;
+        kk = (int) pp;
+        kk = (kk <= (nrar - 2)) ? kk : nrar - 2;
+        pp = pp - kk;
+        pp = (pp <= 1.0) ? pp : 1.0;
+        phi = ((d_phirar3(ind, kk) * pp + d_phirar2(ind, kk)) * pp + d_phirar1(ind, kk)) * pp +
+            d_phirar(ind, kk);
+        phip = (d_phirar6(ind, kk) * pp + d_phirar5(ind, kk)) * pp + d_phirar4(ind, kk);
+
+        if (eflag_either) {
+          double scaleij = d_scale(type[i], type[i]);
+          double phi_sc = phi * scaleij;
+          if (eflag_global) ev.evdwl += phi_sc * sij;
+          if (eflag_atom) {
+            a_eatom[i] += 0.5 * phi * sij;
+            a_eatom[j] += 0.5 * phi * sij;
+          }
+        }
+
+        // write(1,*) "force_meamf: phi: ",phi
+        // write(1,*) "force_meamf: phip: ",phip
+
+        // Compute pair densities and derivatives
+        invrei = 1.0 / re_meam[elti][elti];
+        ai = rij * invrei - 1.0;
+        ro0i = rho0_meam[elti];
+        rhoa0i = ro0i * MathSpecialKokkos::fm_exp(-beta0_meam[elti] * ai);
+        drhoa0i = -beta0_meam[elti] * invrei * rhoa0i;
+        rhoa1i = ro0i * MathSpecialKokkos::fm_exp(-beta1_meam[elti] * ai);
+        drhoa1i = -beta1_meam[elti] * invrei * rhoa1i;
+        rhoa2i = ro0i * MathSpecialKokkos::fm_exp(-beta2_meam[elti] * ai);
+        drhoa2i = -beta2_meam[elti] * invrei * rhoa2i;
+        rhoa3i = ro0i * MathSpecialKokkos::fm_exp(-beta3_meam[elti] * ai);
+        drhoa3i = -beta3_meam[elti] * invrei * rhoa3i;
+
+        if (elti != eltj) {
+          invrej = 1.0 / re_meam[eltj][eltj];
+          aj = rij * invrej - 1.0;
+          ro0j = rho0_meam[eltj];
+          rhoa0j = ro0j * MathSpecialKokkos::fm_exp(-beta0_meam[eltj] * aj);
+          drhoa0j = -beta0_meam[eltj] * invrej * rhoa0j;
+          rhoa1j = ro0j * MathSpecialKokkos::fm_exp(-beta1_meam[eltj] * aj);
+          drhoa1j = -beta1_meam[eltj] * invrej * rhoa1j;
+          rhoa2j = ro0j * MathSpecialKokkos::fm_exp(-beta2_meam[eltj] * aj);
+          drhoa2j = -beta2_meam[eltj] * invrej * rhoa2j;
+          rhoa3j = ro0j * MathSpecialKokkos::fm_exp(-beta3_meam[eltj] * aj);
+          drhoa3j = -beta3_meam[eltj] * invrej * rhoa3j;
+        } else {
+          rhoa0j = rhoa0i;
+          drhoa0j = drhoa0i;
+          rhoa1j = rhoa1i;
+          drhoa1j = drhoa1i;
+          rhoa2j = rhoa2i;
+          drhoa2j = drhoa2i;
+          rhoa3j = rhoa3i;
+          drhoa3j = drhoa3i;
+        }
+
+        const double t1mi = t1_meam[elti];
+        const double t2mi = t2_meam[elti];
+        const double t3mi = t3_meam[elti];
+        const double t1mj = t1_meam[eltj];
+        const double t2mj = t2_meam[eltj];
+        const double t3mj = t3_meam[eltj];
+
+        if (ialloy == 1) {
+          rhoa1j *= t1mj;
+          rhoa2j *= t2mj;
+          rhoa3j *= t3mj;
+          rhoa1i *= t1mi;
+          rhoa2i *= t2mi;
+          rhoa3i *= t3mi;
+          drhoa1j *= t1mj;
+          drhoa2j *= t2mj;
+          drhoa3j *= t3mj;
+          drhoa1i *= t1mi;
+          drhoa2i *= t2mi;
+          drhoa3i *= t3mi;
+        }
+
+        nv2 = 0;
+        nv3 = 0;
+        arg1i1 = 0.0;
+        arg1j1 = 0.0;
+        arg1i2 = 0.0;
+        arg1j2 = 0.0;
+        arg1i3 = 0.0;
+        arg1j3 = 0.0;
+        arg3i3 = 0.0;
+        arg3j3 = 0.0;
+        for (n = 0; n < 3; n++) {
+          for (p = n; p < 3; p++) {
+            for (q = p; q < 3; q++) {
+              arg = delij[n] * delij[p] * delij[q] * v3D[nv3];
+              arg1i3 = arg1i3 + d_arho3(i, nv3) * arg;
+              arg1j3 = arg1j3 - d_arho3(j, nv3) * arg;
+              nv3 = nv3 + 1;
+            }
+            arg = delij[n] * delij[p] * v2D[nv2];
+            arg1i2 = arg1i2 + d_arho2(i, nv2) * arg;
+            arg1j2 = arg1j2 + d_arho2(j, nv2) * arg;
+            nv2 = nv2 + 1;
+          }
+          arg1i1 = arg1i1 + d_arho1(i, n) * delij[n];
+          arg1j1 = arg1j1 - d_arho1(j, n) * delij[n];
+          arg3i3 = arg3i3 + d_arho3b(i, n) * delij[n];
+          arg3j3 = arg3j3 - d_arho3b(j, n) * delij[n];
+        }
+
+        // rho0 terms
+        drho0dr1 = drhoa0j * sij;
+        drho0dr2 = drhoa0i * sij;
+
+        // rho1 terms
+        a1 = 2 * sij / rij;
+        drho1dr1 = a1 * (drhoa1j - rhoa1j / rij) * arg1i1;
+        drho1dr2 = a1 * (drhoa1i - rhoa1i / rij) * arg1j1;
+        a1 = 2.0 * sij / rij;
+        for (m = 0; m < 3; m++) {
+          drho1drm1[m] = a1 * rhoa1j * d_arho1(i, m);
+          drho1drm2[m] = -a1 * rhoa1i * d_arho1(j, m);
+        }
+
+        // rho2 terms
+        a2 = 2 * sij / rij2;
+        drho2dr1 =
+            a2 * (drhoa2j - 2 * rhoa2j / rij) * arg1i2 - 2.0 / 3.0 * d_arho2b[i] * drhoa2j * sij;
+        drho2dr2 =
+            a2 * (drhoa2i - 2 * rhoa2i / rij) * arg1j2 - 2.0 / 3.0 * d_arho2b[j] * drhoa2i * sij;
+        a2 = 4 * sij / rij2;
+        for (m = 0; m < 3; m++) {
+          drho2drm1[m] = 0.0;
+          drho2drm2[m] = 0.0;
+          for (n = 0; n < 3; n++) {
+            drho2drm1[m] = drho2drm1[m] + d_arho2(i, vind2D[m][n]) * delij[n];
+            drho2drm2[m] = drho2drm2[m] - d_arho2(j, vind2D[m][n]) * delij[n];
+          }
+          drho2drm1[m] = a2 * rhoa2j * drho2drm1[m];
+          drho2drm2[m] = -a2 * rhoa2i * drho2drm2[m];
+        }
+
+        // rho3 terms
+        rij3 = rij * rij2;
+        a3 = 2 * sij / rij3;
+        a3a = 6.0 / 5.0 * sij / rij;
+        drho3dr1 =
+            a3 * (drhoa3j - 3 * rhoa3j / rij) * arg1i3 - a3a * (drhoa3j - rhoa3j / rij) * arg3i3;
+        drho3dr2 =
+            a3 * (drhoa3i - 3 * rhoa3i / rij) * arg1j3 - a3a * (drhoa3i - rhoa3i / rij) * arg3j3;
+        a3 = 6 * sij / rij3;
+        a3a = 6 * sij / (5 * rij);
+        for (m = 0; m < 3; m++) {
+          drho3drm1[m] = 0.0;
+          drho3drm2[m] = 0.0;
+          nv2 = 0;
+          for (n = 0; n < 3; n++) {
+            for (p = n; p < 3; p++) {
+              arg = delij[n] * delij[p] * v2D[nv2];
+              drho3drm1[m] = drho3drm1[m] + d_arho3(i, vind3D[m][n][p]) * arg;
+              drho3drm2[m] = drho3drm2[m] + d_arho3(j, vind3D[m][n][p]) * arg;
+              nv2 = nv2 + 1;
+            }
+          }
+          drho3drm1[m] = (a3 * drho3drm1[m] - a3a * d_arho3b(i, m)) * rhoa3j;
+          drho3drm2[m] = (-a3 * drho3drm2[m] + a3a * d_arho3b(j, m)) * rhoa3i;
+        }
+
+        // Compute derivatives of weighting functions t wrt rij
+        t1i = d_t_ave(i, 0);
+        t2i = d_t_ave(i, 1);
+        t3i = d_t_ave(i, 2);
+        t1j = d_t_ave(j, 0);
+        t2j = d_t_ave(j, 1);
+        t3j = d_t_ave(j, 2);
+
+        if (ialloy == 1) {
+
+          a1i = fdiv_zero_kk(drhoa0j * sij, d_tsq_ave(i, 0));
+          a1j = fdiv_zero_kk(drhoa0i * sij, d_tsq_ave(j, 0));
+          a2i = fdiv_zero_kk(drhoa0j * sij, d_tsq_ave(i, 1));
+          a2j = fdiv_zero_kk(drhoa0i * sij, d_tsq_ave(j, 1));
+          a3i = fdiv_zero_kk(drhoa0j * sij, d_tsq_ave(i, 2));
+          a3j = fdiv_zero_kk(drhoa0i * sij, d_tsq_ave(j, 2));
+
+          dt1dr1 = a1i * (t1mj - t1i * MathSpecialKokkos::square(t1mj));
+          dt1dr2 = a1j * (t1mi - t1j * MathSpecialKokkos::square(t1mi));
+          dt2dr1 = a2i * (t2mj - t2i * MathSpecialKokkos::square(t2mj));
+          dt2dr2 = a2j * (t2mi - t2j * MathSpecialKokkos::square(t2mi));
+          dt3dr1 = a3i * (t3mj - t3i * MathSpecialKokkos::square(t3mj));
+          dt3dr2 = a3j * (t3mi - t3j * MathSpecialKokkos::square(t3mi));
+
+        } else if (ialloy == 2) {
+
+          dt1dr1 = 0.0;
+          dt1dr2 = 0.0;
+          dt2dr1 = 0.0;
+          dt2dr2 = 0.0;
+          dt3dr1 = 0.0;
+          dt3dr2 = 0.0;
+
+        } else {
+
+          ai = 0.0;
+          if (!iszero_kk(d_rho0[i])) ai = drhoa0j * sij / d_rho0[i];
+          aj = 0.0;
+          if (!iszero_kk(d_rho0[j])) aj = drhoa0i * sij / d_rho0[j];
+
+          dt1dr1 = ai * (t1mj - t1i);
+          dt1dr2 = aj * (t1mi - t1j);
+          dt2dr1 = ai * (t2mj - t2i);
+          dt2dr2 = aj * (t2mi - t2j);
+          dt3dr1 = ai * (t3mj - t3i);
+          dt3dr2 = aj * (t3mi - t3j);
+        }
+
+        // Compute derivatives of total density wrt rij, sij and rij(3)
+        get_shpfcn(lattce_meam[elti][elti], stheta_meam[elti][elti], ctheta_meam[elti][elti], shpi);
+        get_shpfcn(lattce_meam[eltj][eltj], stheta_meam[elti][elti], ctheta_meam[elti][elti], shpj);
+
+        drhodr1 = d_dgamma1[i] * drho0dr1 +
+            d_dgamma2[i] *
+                (dt1dr1 * d_rho1[i] + t1i * drho1dr1 + dt2dr1 * d_rho2[i] + t2i * drho2dr1 +
+                 dt3dr1 * d_rho3[i] + t3i * drho3dr1) -
+            d_dgamma3[i] * (shpi[0] * dt1dr1 + shpi[1] * dt2dr1 + shpi[2] * dt3dr1);
+        drhodr2 = d_dgamma1[j] * drho0dr2 +
+            d_dgamma2[j] *
+                (dt1dr2 * d_rho1[j] + t1j * drho1dr2 + dt2dr2 * d_rho2[j] + t2j * drho2dr2 +
+                 dt3dr2 * d_rho3[j] + t3j * drho3dr2) -
+            d_dgamma3[j] * (shpj[0] * dt1dr2 + shpj[1] * dt2dr2 + shpj[2] * dt3dr2);
+        for (m = 0; m < 3; m++) {
+          drhodrm1[m] = 0.0;
+          drhodrm2[m] = 0.0;
+          drhodrm1[m] =
+              d_dgamma2[i] * (t1i * drho1drm1[m] + t2i * drho2drm1[m] + t3i * drho3drm1[m]);
+          drhodrm2[m] =
+              d_dgamma2[j] * (t1j * drho1drm2[m] + t2j * drho2drm2[m] + t3j * drho3drm2[m]);
+        }
+
+        // Compute derivatives wrt sij, but only if necessary
+        if (!iszero_kk(d_dscrfcn[fnoffset + jn])) {
+          drho0ds1 = rhoa0j;
+          drho0ds2 = rhoa0i;
+          a1 = 2.0 / rij;
+          drho1ds1 = a1 * rhoa1j * arg1i1;
+          drho1ds2 = a1 * rhoa1i * arg1j1;
+          a2 = 2.0 / rij2;
+          drho2ds1 = a2 * rhoa2j * arg1i2 - 2.0 / 3.0 * d_arho2b[i] * rhoa2j;
+          drho2ds2 = a2 * rhoa2i * arg1j2 - 2.0 / 3.0 * d_arho2b[j] * rhoa2i;
+          a3 = 2.0 / rij3;
+          a3a = 6.0 / (5.0 * rij);
+          drho3ds1 = a3 * rhoa3j * arg1i3 - a3a * rhoa3j * arg3i3;
+          drho3ds2 = a3 * rhoa3i * arg1j3 - a3a * rhoa3i * arg3j3;
+
+          if (ialloy == 1) {
+            a1i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 0));
+            a1j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 0));
+            a2i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 1));
+            a2j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 1));
+            a3i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 2));
+            a3j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 2));
+
+            dt1ds1 = a1i * (t1mj - t1i * MathSpecialKokkos::square(t1mj));
+            dt1ds2 = a1j * (t1mi - t1j * MathSpecialKokkos::square(t1mi));
+            dt2ds1 = a2i * (t2mj - t2i * MathSpecialKokkos::square(t2mj));
+            dt2ds2 = a2j * (t2mi - t2j * MathSpecialKokkos::square(t2mi));
+            dt3ds1 = a3i * (t3mj - t3i * MathSpecialKokkos::square(t3mj));
+            dt3ds2 = a3j * (t3mi - t3j * MathSpecialKokkos::square(t3mi));
+
+          } else if (ialloy == 2) {
+
+            dt1ds1 = 0.0;
+            dt1ds2 = 0.0;
+            dt2ds1 = 0.0;
+            dt2ds2 = 0.0;
+            dt3ds1 = 0.0;
+            dt3ds2 = 0.0;
+
+          } else {
+
+            ai = 0.0;
+            if (!iszero_kk(d_rho0[i])) ai = rhoa0j / d_rho0[i];
+            aj = 0.0;
+            if (!iszero_kk(d_rho0[j])) aj = rhoa0i / d_rho0[j];
+
+            dt1ds1 = ai * (t1mj - t1i);
+            dt1ds2 = aj * (t1mi - t1j);
+            dt2ds1 = ai * (t2mj - t2i);
+            dt2ds2 = aj * (t2mi - t2j);
+            dt3ds1 = ai * (t3mj - t3i);
+            dt3ds2 = aj * (t3mi - t3j);
+          }
+
+          drhods1 = d_dgamma1[i] * drho0ds1 +
+              d_dgamma2[i] *
+                  (dt1ds1 * d_rho1[i] + t1i * drho1ds1 + dt2ds1 * d_rho2[i] + t2i * drho2ds1 +
+                   dt3ds1 * d_rho3[i] + t3i * drho3ds1) -
+              d_dgamma3[i] * (shpi[0] * dt1ds1 + shpi[1] * dt2ds1 + shpi[2] * dt3ds1);
+          drhods2 = d_dgamma1[j] * drho0ds2 +
+              d_dgamma2[j] *
+                  (dt1ds2 * d_rho1[j] + t1j * drho1ds2 + dt2ds2 * d_rho2[j] + t2j * drho2ds2 +
+                   dt3ds2 * d_rho3[j] + t3j * drho3ds2) -
+              d_dgamma3[j] * (shpj[0] * dt1ds2 + shpj[1] * dt2ds2 + shpj[2] * dt3ds2);
+        }
+
+        // Compute derivatives of energy wrt rij, sij and rij[3]
+        dUdrij = phip * sij + d_frhop[i] * drhodr1 + d_frhop[j] * drhodr2;
+        dUdsij = 0.0;
+        if (!iszero_kk(d_dscrfcn[fnoffset + jn])) {
+          dUdsij = phi + d_frhop[i] * drhods1 + d_frhop[j] * drhods2;
+        }
+        for (m = 0; m < 3; m++) {
+          dUdrijm[m] = d_frhop[i] * drhodrm1[m] + d_frhop[j] * drhodrm2[m];
+        }
+
+        // Add the part of the force due to dUdrij and dUdsij
+        force = dUdrij * recip + dUdsij * d_dscrfcn[fnoffset + jn];
+        for (m = 0; m < 3; m++) {
+          forcem = delij[m] * force + dUdrijm[m];
+          a_f(i, m) += forcem;
+          a_f(j, m) -= forcem;
+        }
+
+        // Tabulate per-atom virial as symmetrized stress tensor
+
+        if (vflag_either) {
+          fi[0] = delij[0] * force + dUdrijm[0];
+          fi[1] = delij[1] * force + dUdrijm[1];
+          fi[2] = delij[2] * force + dUdrijm[2];
+          v[0] = -0.5 * (delij[0] * fi[0]);
+          v[1] = -0.5 * (delij[1] * fi[1]);
+          v[2] = -0.5 * (delij[2] * fi[2]);
+          v[3] = -0.25 * (delij[0] * fi[1] + delij[1] * fi[0]);
+          v[4] = -0.25 * (delij[0] * fi[2] + delij[2] * fi[0]);
+          v[5] = -0.25 * (delij[1] * fi[2] + delij[2] * fi[1]);
+
+          if (vflag_global)
+            for (m = 0; m < 6; m++) ev.v[m] += 2.0 * v[m];
+
+          if (vflag_atom) {
+            for (m = 0; m < 6; m++) {
+              a_vatom(i, m) += v[m];
+              a_vatom(j, m) += v[m];
+            }
+          }
+        }
+
+        // Now compute forces on other atoms k due to change in sij
+
+        if (iszero_kk(sij) || isone_kk(sij)) continue;    //: cont jn loop
+
+        double dxik(0), dyik(0), dzik(0);
+        double dxjk(0), dyjk(0), dzjk(0);
+
+        for (kn = 0; kn < d_numneigh_full[i]; kn++) {
+          k = d_neighbors_full(i, kn);
+          eltk = d_map[type[k]];
+          if (k != j && eltk >= 0) {
+            double xik, xjk, cikj, sikj, dfc, a;
+            double dCikj1, dCikj2;
+            double delc, rik2, rjk2;
+
+            sij = d_scrfcn[jn + fnoffset] * d_fcpair[jn + fnoffset];
+            const double Cmax = Cmax_meam[elti][eltj][eltk];
+            const double Cmin = Cmin_meam[elti][eltj][eltk];
+
+            dsij1 = 0.0;
+            dsij2 = 0.0;
+            if (!iszero_kk(sij) && !isone_kk(sij)) {
+              const double rbound = rij2 * ebound_meam[elti][eltj];
+              delc = Cmax - Cmin;
+              dxjk = x(k, 0) - x(j, 0);
+              dyjk = x(k, 1) - x(j, 1);
+              dzjk = x(k, 2) - x(j, 2);
+              rjk2 = dxjk * dxjk + dyjk * dyjk + dzjk * dzjk;
+              if (rjk2 <= rbound) {
+                dxik = x(k, 0) - x(i, 0);
+                dyik = x(k, 1) - x(i, 1);
+                dzik = x(k, 2) - x(i, 2);
+                rik2 = dxik * dxik + dyik * dyik + dzik * dzik;
+                if (rik2 <= rbound) {
+                  xik = rik2 / rij2;
+                  xjk = rjk2 / rij2;
+                  a = 1 - (xik - xjk) * (xik - xjk);
+                  if (!iszero_kk(a)) {
+                    cikj = (2.0 * (xik + xjk) + a - 2.0) / a;
+                    if (cikj >= Cmin && cikj <= Cmax) {
+                      cikj = (cikj - Cmin) / delc;
+                      sikj = dfcut(cikj, dfc);
+                      dCfunc2(rij2, rik2, rjk2, dCikj1, dCikj2);
+                      a = sij / delc * dfc / sikj;
+                      dsij1 = a * dCikj1;
+                      dsij2 = a * dCikj2;
+                    }
+                  }
+                }
+              }
+            }
+
+            if (!iszero_kk(dsij1) || !iszero_kk(dsij2)) {
+              force1 = dUdsij * dsij1;
+              force2 = dUdsij * dsij2;
+
+              a_f(i, 0) += force1 * dxik;
+              a_f(i, 1) += force1 * dyik;
+              a_f(i, 2) += force1 * dzik;
+              a_f(j, 0) += force2 * dxjk;
+              a_f(j, 1) += force2 * dyjk;
+              a_f(j, 2) += force2 * dzjk;
+              a_f(k, 0) -= force1 * dxik + force2 * dxjk;
+              a_f(k, 1) -= force1 * dyik + force2 * dyjk;
+              a_f(k, 2) -= force1 * dzik + force2 * dzjk;
+
+              // Tabulate per-atom virial as symmetrized stress tensor
+
+              if (vflag_either) {
+                fi[0] = force1 * dxik;
+                fi[1] = force1 * dyik;
+                fi[2] = force1 * dzik;
+                fj[0] = force2 * dxjk;
+                fj[1] = force2 * dyjk;
+                fj[2] = force2 * dzjk;
+                v[0] = -third * (dxik * fi[0] + dxjk * fj[0]);
+                v[1] = -third * (dyik * fi[1] + dyjk * fj[1]);
+                v[2] = -third * (dzik * fi[2] + dzjk * fj[2]);
+                v[3] = -sixth * (dxik * fi[1] + dxjk * fj[1] + dyik * fi[0] + dyjk * fj[0]);
+                v[4] = -sixth * (dxik * fi[2] + dxjk * fj[2] + dzik * fi[0] + dzjk * fj[0]);
+                v[5] = -sixth * (dyik * fi[2] + dyjk * fj[2] + dzik * fi[1] + dzjk * fj[1]);
+
+                if (vflag_global)
+                  for (m = 0; m < 6; m++) ev.v[m] += 3.0 * v[m];
+
+                if (vflag_atom) {
+                  for (m = 0; m < 6; m++) {
+                    a_vatom(i, m) += v[m];
+                    a_vatom(j, m) += v[m];
+                    a_vatom(k, m) += v[m];
+                  }
+                }
+              }
+            }
+          }
+          // end of k loop
+        }
+      }
+    }
+    // end of j loop
+  }
+}
diff --git a/src/KOKKOS/meam_funcs_kokkos.h b/src/KOKKOS/meam_funcs_kokkos.h
new file mode 100644
index 0000000000..a20f0c9182
--- /dev/null
+++ b/src/KOKKOS/meam_funcs_kokkos.h
@@ -0,0 +1,289 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Naga Vydyanathan (NVIDIA)
+------------------------------------------------------------------------- */
+
+#include "math_special_kokkos.h"
+#include <cmath>
+#include "meam_kokkos.h"
+using namespace MathSpecialKokkos;
+
+//-----------------------------------------------------------------------------
+// Compute G(gamma) based on selection flag ibar:
+//  0 => G = sqrt(1+gamma)
+//  1 => G = exp(gamma/2)
+//  2 => not implemented
+//  3 => G = 2/(1+exp(-gamma))
+//  4 => G = sqrt(1+gamma)
+// -5 => G = +-sqrt(abs(1+gamma))
+//
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::G_gam(const double gamma, const int ibar, int &errorflag) const
+{
+  double gsmooth_switchpoint;
+
+  switch (ibar) {
+    case 0:
+    case 4:
+      gsmooth_switchpoint = -gsmooth_factor / (gsmooth_factor + 1);
+      if (gamma < gsmooth_switchpoint) {
+        // e.g. gsmooth_factor is 99, {:
+        // gsmooth_switchpoint = -0.99
+        // G = 0.01*(-0.99/gamma)**99
+        double G = 1 / (gsmooth_factor + 1) * pow((gsmooth_switchpoint / gamma), gsmooth_factor);
+        return sqrt(G);
+      } else {
+        return sqrt(1.0 + gamma);
+      }
+    case 1:
+      return MathSpecialKokkos::fm_exp(gamma / 2.0);
+    case 3:
+      return 2.0 / (1.0 + MathSpecialKokkos::fm_exp(-gamma));
+    case -5:
+      if ((1.0 + gamma) >= 0) {
+        return sqrt(1.0 + gamma);
+      } else {
+        return -sqrt(-1.0 - gamma);
+      }
+  }
+  errorflag = 1;
+  return 0.0;
+}
+
+//-----------------------------------------------------------------------------
+// Compute G(gamma and dG(gamma) based on selection flag ibar:
+//  0 => G = sqrt(1+gamma)
+//  1 => G = exp(gamma/2)
+//  2 => not implemented
+//  3 => G = 2/(1+exp(-gamma))
+//  4 => G = sqrt(1+gamma)
+// -5 => G = +-sqrt(abs(1+gamma))
+//
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::dG_gam(const double gamma, const int ibar, double& dG) const
+{
+  double gsmooth_switchpoint;
+  double G;
+
+  switch (ibar) {
+    case 0:
+    case 4:
+      gsmooth_switchpoint = -gsmooth_factor / (gsmooth_factor + 1);
+      if (gamma < gsmooth_switchpoint) {
+        // e.g. gsmooth_factor is 99, {:
+        // gsmooth_switchpoint = -0.99
+        // G = 0.01*(-0.99/gamma)**99
+        G = 1 / (gsmooth_factor + 1) * pow((gsmooth_switchpoint / gamma), gsmooth_factor);
+        G = sqrt(G);
+        dG = -gsmooth_factor * G / (2.0 * gamma);
+        return G;
+      } else {
+        G = sqrt(1.0 + gamma);
+        dG = 1.0 / (2.0 * G);
+        return G;
+      }
+    case 1:
+      G = MathSpecialKokkos::fm_exp(gamma / 2.0);
+      dG = G / 2.0;
+      return G;
+    case 3:
+      G = 2.0 / (1.0 + MathSpecialKokkos::fm_exp(-gamma));
+      dG = G * (2.0 - G) / 2;
+      return G;
+    case -5:
+      if ((1.0 + gamma) >= 0) {
+        G = sqrt(1.0 + gamma);
+        dG = 1.0 / (2.0 * G);
+        return G;
+      } else {
+        G = -sqrt(-1.0 - gamma);
+        dG = -1.0 / (2.0 * G);
+        return G;
+      }
+  }
+  dG = 1.0;
+  return 0.0;
+}
+
+//-----------------------------------------------------------------------------
+// Compute ZBL potential
+//
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::zbl(const double r, const int z1, const int z2) const
+{
+  int i;
+  const double c[] = { 0.028171, 0.28022, 0.50986, 0.18175 };
+  const double d[] = { 0.20162, 0.40290, 0.94229, 3.1998 };
+  const double azero = 0.4685;
+  const double cc = 14.3997;
+  double a, x;
+  // azero = (9pi^2/128)^1/3 (0.529) Angstroms
+  a = azero / (pow(z1, 0.23) + pow(z2, 0.23));
+  double result = 0.0;
+  x = r / a;
+  for (i = 0; i <= 3; i++) {
+    result = result + c[i] * MathSpecialKokkos::fm_exp(-d[i] * x);
+  }
+  if (r > 0.0)
+    result = result * z1 * z2 / r * cc;
+  return result;
+}
+
+//-----------------------------------------------------------------------------
+// Compute embedding function F(rhobar) and derivative F'(rhobar), eqn I.5
+//
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::embedding(const double A, const double Ec, const double rhobar, double& dF) const
+{
+  const double AEc = A * Ec;
+
+  if (rhobar > 0.0) {
+      const double lrb = log(rhobar);
+      dF = AEc * (1.0 + lrb);
+      return AEc * rhobar * lrb;
+  } else {
+    if (emb_lin_neg == 0) {
+      dF = 0.0;
+      return 0.0;
+    } else {
+      dF = - AEc;
+      return - AEc * rhobar;
+    }
+  }
+}
+
+//-----------------------------------------------------------------------------
+// Compute Rose energy function, I.16
+//
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+double MEAMKokkos<DeviceType>::erose(const double r, const double re, const double alpha, const double Ec, const double repuls,
+            const double attrac, const int form) const
+{
+  double astar, a3;
+  double result = 0.0;
+
+  if (r > 0.0) {
+    astar = alpha * (r / re - 1.0);
+    a3 = 0.0;
+    if (astar >= 0)
+      a3 = attrac;
+    else if (astar < 0)
+      a3 = repuls;
+
+    if (form == 1)
+      result = -Ec * (1 + astar + (-attrac + repuls / r) * MathSpecialKokkos::cube(astar)) * MathSpecialKokkos::fm_exp(-astar);
+    else if (form == 2)
+      result = -Ec * (1 + astar + a3 * MathSpecialKokkos::cube(astar)) * MathSpecialKokkos::fm_exp(-astar);
+    else
+      result = -Ec * (1 + astar + a3 * MathSpecialKokkos::cube(astar) / (r / re)) * MathSpecialKokkos::fm_exp(-astar);
+  }
+  return result;
+}
+
+//-----------------------------------------------------------------------------
+// Shape factors for various configurations
+//
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void MEAMKokkos<DeviceType>::get_shpfcn(const lattice_t latt, const double sthe, const double cthe, double (&s)[3]) const
+{
+  switch (latt) {
+    case FCC:
+    case BCC:
+    case B1:
+    case B2:
+      s[0] = 0.0;
+      s[1] = 0.0;
+      s[2] = 0.0;
+      break;
+    case HCP:
+      s[0] = 0.0;
+      s[1] = 0.0;
+      s[2] = 1.0 / 3.0;
+      break;
+    case CH4: // CH4 actually needs shape factor for diamond for C, dimer for H
+    case DIA:
+    case DIA3:
+      s[0] = 0.0;
+      s[1] = 0.0;
+      s[2] = 32.0 / 9.0;
+      break;
+    case DIM:
+      s[0] = 1.0;
+      s[1] = 2.0 / 3.0;
+      // s(4) = 1.d0 // this should be 0.4 unless (1-legendre) is multiplied in the density calc.
+      s[2] = 0.40; // this is (1-legendre) where legendre = 0.6 in dynamo is accounted.
+      break;
+    case LIN: // linear, theta being 180
+      s[0] = 0.0;
+      s[1] = 8.0 / 3.0; // 4*(co**4 + si**4 - 1.0/3.0) in zig become 4*(1-1/3)
+      s[2] = 0.0;
+      break;
+    case ZIG: //zig-zag
+    case TRI: //trimer e.g. H2O
+      s[0] = 4.0*pow(cthe,2);
+      s[1] = 4.0*(pow(cthe,4) + pow(sthe,4) - 1.0/3.0);
+      s[2] = 4.0*(pow(cthe,2) * (3*pow(sthe,4) + pow(cthe,4)));
+      s[2] = s[2] - 0.6*s[0]; //legend in dyn, 0.6 is default value.
+      break;
+    default:
+      s[0] = 0.0;
+      // call error('Lattice not defined in get_shpfcn.')
+  }
+}
+
+//-----------------------------------------------------------------------------
+// Number of neighbors for the reference structure
+//
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+int MEAMKokkos<DeviceType>::get_Zij(const lattice_t latt) const
+{
+  switch (latt) {
+    case FCC:
+      return 12;
+    case BCC:
+      return 8;
+    case HCP:
+      return 12;
+    case DIA:
+    case DIA3:
+      return 4;
+    case DIM:
+      return 1;
+    case B1:
+      return 6;
+    case C11:
+      return 10;
+    case L12:
+      return 12;
+    case B2:
+      return 8;
+    case CH4: // DYNAMO currently implemented this way while it needs two Z values, 4 and 1
+      return 4;
+    case LIN:
+    case ZIG:
+    case TRI:
+      return 2;
+      // call error('Lattice not defined in get_Zij.')
+  }
+  return 0;
+}
diff --git a/src/KOKKOS/meam_impl_kokkos.h b/src/KOKKOS/meam_impl_kokkos.h
new file mode 100644
index 0000000000..be69f247be
--- /dev/null
+++ b/src/KOKKOS/meam_impl_kokkos.h
@@ -0,0 +1,68 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Naga Vydyanathan (NVIDIA), Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "memory_kokkos.h"
+#include "meam_kokkos.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+MEAMKokkos<DeviceType>::MEAMKokkos(Memory *mem) : MEAM(mem)
+{
+  d_errorflag = typename AT::t_int_scalar("meam:errorflag");
+}
+
+template<class DeviceType>
+MEAMKokkos<DeviceType>::~MEAMKokkos()
+{
+  if (copymode) return;
+
+  MemoryKokkos *memoryKK = (MemoryKokkos *)memory;
+
+  memoryKK->destroy_kokkos(k_rho,rho);
+  memoryKK->destroy_kokkos(k_rho0,rho0);
+  memoryKK->destroy_kokkos(k_rho1,rho1);
+  memoryKK->destroy_kokkos(k_rho2,rho2);
+  memoryKK->destroy_kokkos(k_rho3,rho3);
+  memoryKK->destroy_kokkos(k_frhop,frhop);
+  memoryKK->destroy_kokkos(k_gamma,gamma);
+  memoryKK->destroy_kokkos(k_dgamma1,dgamma1);
+  memoryKK->destroy_kokkos(k_dgamma2,dgamma2);
+  memoryKK->destroy_kokkos(k_dgamma3,dgamma3);
+  memoryKK->destroy_kokkos(k_arho2b,arho2b);
+
+  memoryKK->destroy_kokkos(k_arho1,arho1);
+  memoryKK->destroy_kokkos(k_arho2,arho2);
+  memoryKK->destroy_kokkos(k_arho3,arho3);
+  memoryKK->destroy_kokkos(k_arho3b,arho3b);
+  memoryKK->destroy_kokkos(k_t_ave,t_ave);
+  memoryKK->destroy_kokkos(k_tsq_ave,tsq_ave);
+
+  memoryKK->destroy_kokkos(k_scrfcn,scrfcn);
+  memoryKK->destroy_kokkos(k_dscrfcn,dscrfcn);
+  memoryKK->destroy_kokkos(k_fcpair,fcpair);
+}
+
+#include "meam_setup_done_kokkos.h"
+#include "meam_funcs_kokkos.h"
+#include "meam_dens_init_kokkos.h"
+#include "meam_dens_final_kokkos.h"
+#include "meam_force_kokkos.h"
+
diff --git a/src/KOKKOS/meam_kokkos.h b/src/KOKKOS/meam_kokkos.h
new file mode 100644
index 0000000000..1f289d6a4f
--- /dev/null
+++ b/src/KOKKOS/meam_kokkos.h
@@ -0,0 +1,224 @@
+/* -*- 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.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_MEAMKOKKOS_H
+#define LMP_MEAMKOKKOS_H
+
+#include "kokkos.h"
+#include "meam.h"
+#include "memory_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor_kokkos.h"
+#include <cmath>
+#include <cstdlib>
+
+namespace LAMMPS_NS {
+
+struct TagMEAMDensFinal {};
+template <int NEIGHFLAG> struct TagMEAMDensInit {
+};
+struct TagMEAMZero {};
+template <int NEIGHFLAG> struct TagMEAMForce {
+};
+
+template <class DeviceType> class MEAMKokkos : public MEAM {
+ public:
+  typedef ArrayTypes<DeviceType> AT;
+  typedef EV_FLOAT value_type;
+  MEAMKokkos(Memory *mem);
+  ~MEAMKokkos() override;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagMEAMDensFinal, const int &, EV_FLOAT &) const;
+
+  template <int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION void operator()(TagMEAMDensInit<NEIGHFLAG>, const int &) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagMEAMZero, const int &) const;
+
+  template <int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION void operator()(TagMEAMForce<NEIGHFLAG>, const int &, EV_FLOAT &) const;
+
+ private:
+  // parameters to meam_dens_init
+
+  int ntype, nlocal;
+  typename AT::t_int_1d type;
+  typename AT::t_int_1d d_offset;
+  typename AT::t_int_1d d_map;
+  typename AT::t_int_2d d_scale;
+  typename AT::t_x_array x;
+  typename AT::t_int_1d d_numneigh_half;
+  typename AT::t_int_1d d_numneigh_full;
+  typename AT::t_neighbors_2d d_neighbors_half;
+  typename AT::t_neighbors_2d d_neighbors_full;
+  typename AT::t_int_1d d_ilist_half;
+  typename AT::t_f_array f;
+  typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
+
+  // parameters to meam_dens_final
+
+  typename AT::t_int_scalar d_errorflag;
+  int eflag_either, eflag_global, eflag_atom, vflag_either, vflag_global, vflag_atom;
+  typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
+
+ public:
+  void meam_dens_setup(int, int, int) override;
+  void meam_setup_done(double *) override;
+  void meam_dens_init(int, int, typename AT::t_int_1d, typename AT::t_int_1d,
+                      typename AT::t_x_array, typename AT::t_int_1d, typename AT::t_int_1d,
+                      typename AT::t_int_1d, typename AT::t_neighbors_2d,
+                      typename AT::t_neighbors_2d, typename AT::t_int_1d, int, int);
+  void meam_dens_final(int, int, int, int, typename ArrayTypes<DeviceType>::t_efloat_1d, int,
+                       typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_int_2d, int &,
+                       EV_FLOAT &);
+  void meam_force(int, int, int, int, int, typename ArrayTypes<DeviceType>::t_efloat_1d, int,
+                  typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_x_array,
+                  typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_f_array,
+                  typename ArrayTypes<DeviceType>::t_virial_array, typename AT::t_int_1d,
+                  typename AT::t_int_1d, typename AT::t_neighbors_2d, typename AT::t_neighbors_2d,
+                  int, int, EV_FLOAT &);
+  template <int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION void getscreen(int, int, typename AT::t_x_array, typename AT::t_int_1d,
+                                        typename AT::t_int_1d, int, typename AT::t_int_1d,
+                                        typename AT::t_int_1d) const;
+  template <int NEIGHFLAG>
+  KOKKOS_INLINE_FUNCTION void calc_rho1(int, int, typename AT::t_int_1d, typename AT::t_int_1d,
+                                        typename AT::t_x_array, typename AT::t_int_1d, int) const;
+  KOKKOS_INLINE_FUNCTION
+  double fcut(const double xi) const;
+  KOKKOS_INLINE_FUNCTION
+  double dfcut(const double xi, double &dfc) const;
+  KOKKOS_INLINE_FUNCTION
+  double dCfunc(const double, const double, const double) const;
+  KOKKOS_INLINE_FUNCTION
+  void dCfunc2(const double, const double, const double, double &, double &) const;
+  KOKKOS_INLINE_FUNCTION
+  double G_gam(const double, const int, int &) const;
+  KOKKOS_INLINE_FUNCTION
+  double dG_gam(const double, const int, double &) const;
+  KOKKOS_INLINE_FUNCTION
+  double zbl(const double, const int, const int) const;
+  KOKKOS_INLINE_FUNCTION
+  double embedding(const double, const double, const double, double &) const;
+  KOKKOS_INLINE_FUNCTION
+  double erose(const double, const double, const double, const double, const double, const double,
+               const int) const;
+  KOKKOS_INLINE_FUNCTION
+  void get_shpfcn(const lattice_t latt, const double sthe, const double cthe, double (&s)[3]) const;
+  KOKKOS_INLINE_FUNCTION
+  int get_Zij(const lattice_t) const;
+
+ public:
+  DAT::tdual_ffloat_1d k_rho, k_rho0, k_rho1, k_rho2, k_rho3, k_frhop;
+  typename ArrayTypes<DeviceType>::t_ffloat_1d d_rho, d_rho0, d_rho1, d_rho2, d_rho3, d_frhop;
+  HAT::t_ffloat_1d h_rho, h_rho0, h_rho1, h_rho2, h_rho3, h_frhop;
+  DAT::tdual_ffloat_1d k_gamma, k_dgamma1, k_dgamma2, k_dgamma3, k_arho2b;
+  typename ArrayTypes<DeviceType>::t_ffloat_1d d_gamma, d_dgamma1, d_dgamma2, d_dgamma3, d_arho2b;
+  HAT::t_ffloat_1d h_gamma, h_dgamma1, h_dgamma2, h_dgamma3, h_arho2b;
+  DAT::tdual_ffloat_2d k_arho1, k_arho2, k_arho3, k_arho3b, k_t_ave, k_tsq_ave;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_arho1, d_arho2, d_arho3, d_arho3b, d_t_ave,
+      d_tsq_ave;
+  HAT::t_ffloat_2d h_arho1, h_arho2, h_arho3, h_arho3b, h_t_ave, h_tsq_ave;
+  typename ArrayTypes<DeviceType>::t_ffloat_2d d_phir, d_phirar, d_phirar1, d_phirar2, d_phirar3,
+      d_phirar4, d_phirar5, d_phirar6;
+  DAT::tdual_ffloat_1d k_scrfcn, k_dscrfcn, k_fcpair;
+  typename ArrayTypes<DeviceType>::t_ffloat_1d d_scrfcn, d_dscrfcn, d_fcpair;
+  HAT::t_ffloat_1d h_scrfcn, h_dscrfcn, h_fcpair;
+
+ protected:
+  int need_dup;
+  using KKDeviceType = typename KKDevice<DeviceType>::value;
+
+  template <typename DataType, typename Layout>
+  using DupScatterView =
+      KKScatterView<DataType, Layout, KKDeviceType, KKScatterSum, KKScatterDuplicated>;
+
+  template <typename DataType, typename Layout>
+  using NonDupScatterView =
+      KKScatterView<DataType, Layout, KKDeviceType, KKScatterSum, KKScatterNonDuplicated>;
+
+  DupScatterView<typename decltype(d_rho0)::data_type, typename decltype(d_rho0)::array_layout>
+      dup_rho0;
+  NonDupScatterView<typename decltype(d_rho0)::data_type, typename decltype(d_rho0)::array_layout>
+      ndup_rho0;
+  DupScatterView<typename decltype(d_arho2b)::data_type, typename decltype(d_arho2b)::array_layout>
+      dup_arho2b;
+  NonDupScatterView<typename decltype(d_arho2b)::data_type,
+                    typename decltype(d_arho2b)::array_layout>
+      ndup_arho2b;
+  DupScatterView<typename decltype(d_arho1)::data_type, typename decltype(d_arho1)::array_layout>
+      dup_arho1;
+  NonDupScatterView<typename decltype(d_arho1)::data_type, typename decltype(d_arho1)::array_layout>
+      ndup_arho1;
+  DupScatterView<typename decltype(d_arho2)::data_type, typename decltype(d_arho2)::array_layout>
+      dup_arho2;
+  NonDupScatterView<typename decltype(d_arho2)::data_type, typename decltype(d_arho2)::array_layout>
+      ndup_arho2;
+  DupScatterView<typename decltype(d_arho3)::data_type, typename decltype(d_arho3)::array_layout>
+      dup_arho3;
+  NonDupScatterView<typename decltype(d_arho3)::data_type, typename decltype(d_arho3)::array_layout>
+      ndup_arho3;
+  DupScatterView<typename decltype(d_arho3b)::data_type, typename decltype(d_arho3b)::array_layout>
+      dup_arho3b;
+  NonDupScatterView<typename decltype(d_arho3b)::data_type,
+                    typename decltype(d_arho3b)::array_layout>
+      ndup_arho3b;
+  DupScatterView<typename decltype(d_t_ave)::data_type, typename decltype(d_t_ave)::array_layout>
+      dup_t_ave;
+  NonDupScatterView<typename decltype(d_t_ave)::data_type, typename decltype(d_t_ave)::array_layout>
+      ndup_t_ave;
+  DupScatterView<typename decltype(d_tsq_ave)::data_type,
+                 typename decltype(d_tsq_ave)::array_layout>
+      dup_tsq_ave;
+  NonDupScatterView<typename decltype(d_tsq_ave)::data_type,
+                    typename decltype(d_tsq_ave)::array_layout>
+      ndup_tsq_ave;
+  DupScatterView<typename decltype(f)::data_type, typename decltype(f)::array_layout> dup_f;
+  NonDupScatterView<typename decltype(f)::data_type, typename decltype(f)::array_layout> ndup_f;
+  DupScatterView<typename decltype(d_eatom)::data_type, typename decltype(d_eatom)::array_layout>
+      dup_eatom;
+  NonDupScatterView<typename decltype(d_eatom)::data_type, typename decltype(d_eatom)::array_layout>
+      ndup_eatom;
+  DupScatterView<typename decltype(d_vatom)::data_type, typename decltype(d_vatom)::array_layout>
+      dup_vatom;
+  NonDupScatterView<typename decltype(d_vatom)::data_type, typename decltype(d_vatom)::array_layout>
+      ndup_vatom;
+};
+
+KOKKOS_INLINE_FUNCTION
+static bool iszero_kk(const double f)
+{
+  return fabs(f) < 1e-20;
+}
+
+KOKKOS_INLINE_FUNCTION
+static bool isone_kk(const double f)
+{
+  return fabs(f - 1.0) < 1e-20;
+}
+
+KOKKOS_INLINE_FUNCTION
+static double fdiv_zero_kk(const double n, const double d)
+{
+  if (iszero_kk(d)) return 0.0;
+  return n / d;
+}
+
+// Functions we need for compat
+
+}    // namespace LAMMPS_NS
+#include "meam_impl_kokkos.h"
+
+#endif
diff --git a/src/KOKKOS/meam_setup_done_kokkos.h b/src/KOKKOS/meam_setup_done_kokkos.h
new file mode 100644
index 0000000000..8b705217b0
--- /dev/null
+++ b/src/KOKKOS/meam_setup_done_kokkos.h
@@ -0,0 +1,60 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "meam_kokkos.h"
+
+template<class DeviceType>
+void MEAMKokkos<DeviceType>::meam_setup_done(double* cutmax)
+{
+  MEAM::meam_setup_done(cutmax);
+
+  MemKK::realloc_kokkos(d_phir, "pair:phir", (neltypes * (neltypes + 1)) / 2, nr);
+  MemKK::realloc_kokkos(d_phirar, "pair:phirar", (neltypes * (neltypes + 1)) / 2, nr);
+  MemKK::realloc_kokkos(d_phirar1, "pair:phirar1", (neltypes * (neltypes + 1)) / 2, nr);
+  MemKK::realloc_kokkos(d_phirar2, "pair:phirar2", (neltypes * (neltypes + 1)) / 2, nr);
+  MemKK::realloc_kokkos(d_phirar3, "pair:phirar3", (neltypes * (neltypes + 1)) / 2, nr);
+  MemKK::realloc_kokkos(d_phirar4, "pair:phirar4", (neltypes * (neltypes + 1)) / 2, nr);
+  MemKK::realloc_kokkos(d_phirar5, "pair:phirar5", (neltypes * (neltypes + 1)) / 2, nr);
+  MemKK::realloc_kokkos(d_phirar6, "pair:phirar6", (neltypes * (neltypes + 1)) / 2, nr);
+
+  auto h_phir = Kokkos::create_mirror_view(d_phir);
+  auto h_phirar = Kokkos::create_mirror_view(d_phirar);
+  auto h_phirar1 = Kokkos::create_mirror_view(d_phirar1);
+  auto h_phirar2 = Kokkos::create_mirror_view(d_phirar2);
+  auto h_phirar3 = Kokkos::create_mirror_view(d_phirar3);
+  auto h_phirar4 = Kokkos::create_mirror_view(d_phirar4);
+  auto h_phirar5 = Kokkos::create_mirror_view(d_phirar5);
+  auto h_phirar6 = Kokkos::create_mirror_view(d_phirar6);
+
+  for (int i = 0; i <(neltypes * (neltypes + 1)) / 2; i++)
+    for(int j = 0; j < nr; j++) {
+      h_phir(i,j) = phir[i][j];
+      h_phirar(i,j) = phirar[i][j];
+      h_phirar1(i,j) = phirar1[i][j];
+      h_phirar2(i,j) = phirar2[i][j];
+      h_phirar3(i,j) = phirar3[i][j];
+      h_phirar4(i,j) = phirar4[i][j];
+      h_phirar5(i,j) = phirar5[i][j];
+      h_phirar6(i,j) = phirar6[i][j];
+    }
+
+  Kokkos::deep_copy(d_phir,h_phir);
+  Kokkos::deep_copy(d_phirar,h_phirar);
+  Kokkos::deep_copy(d_phirar1,h_phirar1);
+  Kokkos::deep_copy(d_phirar2,h_phirar2);
+  Kokkos::deep_copy(d_phirar3,h_phirar3);
+  Kokkos::deep_copy(d_phirar4,h_phirar4);
+  Kokkos::deep_copy(d_phirar5,h_phirar5);
+  Kokkos::deep_copy(d_phirar6,h_phirar6);
+}
diff --git a/src/KOKKOS/npair_halffull_kokkos.cpp b/src/KOKKOS/npair_halffull_kokkos.cpp
index 53bd132cac..3005f0e463 100644
--- a/src/KOKKOS/npair_halffull_kokkos.cpp
+++ b/src/KOKKOS/npair_halffull_kokkos.cpp
@@ -26,8 +26,8 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-template<class DeviceType, int NEWTON>
-NPairHalffullKokkos<DeviceType,NEWTON>::NPairHalffullKokkos(LAMMPS *lmp) : NPair(lmp) {
+template<class DeviceType, int NEWTON, int TRIM>
+NPairHalffullKokkos<DeviceType,NEWTON,TRIM>::NPairHalffullKokkos(LAMMPS *lmp) : NPair(lmp) {
   atomKK = (AtomKokkos *) atom;
   execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
 }
@@ -41,15 +41,17 @@ NPairHalffullKokkos<DeviceType,NEWTON>::NPairHalffullKokkos(LAMMPS *lmp) : NPair
    if ghost, also store neighbors of ghost atoms & set inum,gnum correctly
 ------------------------------------------------------------------------- */
 
-template<class DeviceType, int NEWTON>
-void NPairHalffullKokkos<DeviceType,NEWTON>::build(NeighList *list)
+template<class DeviceType, int NEWTON, int TRIM>
+void NPairHalffullKokkos<DeviceType,NEWTON,TRIM>::build(NeighList *list)
 {
-  if (NEWTON) {
+  if (NEWTON || TRIM) {
     x = atomKK->k_x.view<DeviceType>();
     atomKK->sync(execution_space,X_MASK);
   }
   nlocal = atom->nlocal;
 
+  cutsq_custom = cutoff_custom*cutoff_custom;
+
   NeighListKokkos<DeviceType>* k_list_full = static_cast<NeighListKokkos<DeviceType>*>(list->listfull);
   d_ilist_full = k_list_full->d_ilist;
   d_numneigh_full = k_list_full->d_numneigh;
@@ -76,14 +78,14 @@ void NPairHalffullKokkos<DeviceType,NEWTON>::build(NeighList *list)
   k_list->k_ilist.template modify<DeviceType>();
 }
 
-template<class DeviceType, int NEWTON>
+template<class DeviceType, int NEWTON, int TRIM>
 KOKKOS_INLINE_FUNCTION
-void NPairHalffullKokkos<DeviceType,NEWTON>::operator()(TagNPairHalffullCompute, const int &ii) const {
+void NPairHalffullKokkos<DeviceType,NEWTON,TRIM>::operator()(TagNPairHalffullCompute, const int &ii) const {
   int n = 0;
 
   const int i = d_ilist_full(ii);
   F_FLOAT xtmp,ytmp,ztmp;
-  if (NEWTON) {
+  if (NEWTON || TRIM) {
     xtmp = x(i,0);
     ytmp = x(i,1);
     ztmp = x(i,2);
@@ -108,9 +110,29 @@ void NPairHalffullKokkos<DeviceType,NEWTON>::operator()(TagNPairHalffullCompute,
           if (x(j,1) == ytmp && x(j,0) < xtmp) continue;
         }
       }
+
+      if (TRIM) {
+        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;
+
+        if (rsq > cutsq_custom) continue;
+      }
+
+      neighbors_i(n++) = joriginal;
+    } else if (j > i) {
+
+      if (TRIM) {
+        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;
+
+        if (rsq > cutsq_custom) continue;
+      }
+
       neighbors_i(n++) = joriginal;
-    } else {
-      if (j > i) neighbors_i(n++) = joriginal;
     }
   }
 
@@ -119,10 +141,14 @@ void NPairHalffullKokkos<DeviceType,NEWTON>::operator()(TagNPairHalffullCompute,
 }
 
 namespace LAMMPS_NS {
-template class NPairHalffullKokkos<LMPDeviceType,0>;
-template class NPairHalffullKokkos<LMPDeviceType,1>;
+template class NPairHalffullKokkos<LMPDeviceType,0,0>;
+template class NPairHalffullKokkos<LMPDeviceType,0,1>;
+template class NPairHalffullKokkos<LMPDeviceType,1,0>;
+template class NPairHalffullKokkos<LMPDeviceType,1,1>;
 #ifdef LMP_KOKKOS_GPU
-template class NPairHalffullKokkos<LMPHostType,0>;
-template class NPairHalffullKokkos<LMPHostType,1>;
+template class NPairHalffullKokkos<LMPHostType,0,0>;
+template class NPairHalffullKokkos<LMPHostType,0,1>;
+template class NPairHalffullKokkos<LMPHostType,1,0>;
+template class NPairHalffullKokkos<LMPHostType,1,1>;
 #endif
 }
diff --git a/src/KOKKOS/npair_halffull_kokkos.h b/src/KOKKOS/npair_halffull_kokkos.h
index 6d4e722098..ce2321f6fd 100644
--- a/src/KOKKOS/npair_halffull_kokkos.h
+++ b/src/KOKKOS/npair_halffull_kokkos.h
@@ -13,27 +13,30 @@
 
 #ifdef NPAIR_CLASS
 // clang-format off
+
+// Trim off
+
 // Newton
 
-typedef NPairHalffullKokkos<LMPDeviceType,1> NPairKokkosHalffullNewtonDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,1,0> NPairKokkosHalffullNewtonDevice;
 NPairStyle(halffull/newton/kk/device,
            NPairKokkosHalffullNewtonDevice,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,1> NPairKokkosHalffullNewtonHost;
+typedef NPairHalffullKokkos<LMPHostType,1,0> NPairKokkosHalffullNewtonHost;
 NPairStyle(halffull/newton/kk/host,
            NPairKokkosHalffullNewtonHost,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_KOKKOS_HOST);
 
-typedef NPairHalffullKokkos<LMPDeviceType,1> NPairKokkosHalffullNewtonDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,1,0> NPairKokkosHalffullNewtonDevice;
 NPairStyle(halffull/newton/skip/kk/device,
            NPairKokkosHalffullNewtonDevice,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,1> NPairKokkosHalffullNewtonHost;
+typedef NPairHalffullKokkos<LMPHostType,1,0> NPairKokkosHalffullNewtonHost;
 NPairStyle(halffull/newton/skip/kk/host,
            NPairKokkosHalffullNewtonHost,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@@ -41,25 +44,25 @@ NPairStyle(halffull/newton/skip/kk/host,
 
 // Newtoff
 
-typedef NPairHalffullKokkos<LMPDeviceType,0> NPairKokkosHalffullNewtoffDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,0,0> NPairKokkosHalffullNewtoffDevice;
 NPairStyle(halffull/newtoff/kk/device,
            NPairKokkosHalffullNewtoffDevice,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,0> NPairKokkosHalffullNewtoffHost;
+typedef NPairHalffullKokkos<LMPHostType,0,0> NPairKokkosHalffullNewtoffHost;
 NPairStyle(halffull/newtoff/kk/host,
            NPairKokkosHalffullNewtoffHost,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_KOKKOS_HOST);
 
-typedef NPairHalffullKokkos<LMPDeviceType,0> NPairKokkosHalffullNewtoffDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,0,0> NPairKokkosHalffullNewtoffDevice;
 NPairStyle(halffull/newtoff/skip/kk/device,
            NPairKokkosHalffullNewtoffDevice,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_SKIP | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,0> NPairKokkosHalffullNewtoffHost;
+typedef NPairHalffullKokkos<LMPHostType,0,0> NPairKokkosHalffullNewtoffHost;
 NPairStyle(halffull/newtoff/skip/kk/host,
            NPairKokkosHalffullNewtoffHost,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@@ -69,25 +72,25 @@ NPairStyle(halffull/newtoff/skip/kk/host,
 
 // Newton
 
-typedef NPairHalffullKokkos<LMPDeviceType,1> NPairKokkosHalffullNewtonGhostDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,1,0> NPairKokkosHalffullNewtonGhostDevice;
 NPairStyle(halffull/newton/ghost/kk/device,
            NPairKokkosHalffullNewtonGhostDevice,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,1> NPairKokkosHalffullNewtonHost;
+typedef NPairHalffullKokkos<LMPHostType,1,0> NPairKokkosHalffullNewtonHost;
 NPairStyle(halffull/newton/ghost/kk/host,
            NPairKokkosHalffullNewtonHost,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST);
 
-typedef NPairHalffullKokkos<LMPDeviceType,1> NPairKokkosHalffullNewtonGhostDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,1,0> NPairKokkosHalffullNewtonGhostDevice;
 NPairStyle(halffull/newton/skip/ghost/kk/device,
            NPairKokkosHalffullNewtonGhostDevice,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,1> NPairKokkosHalffullNewtonHost;
+typedef NPairHalffullKokkos<LMPHostType,1,0> NPairKokkosHalffullNewtonHost;
 NPairStyle(halffull/newton/skip/ghost/kk/host,
            NPairKokkosHalffullNewtonHost,
            NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
@@ -95,29 +98,138 @@ NPairStyle(halffull/newton/skip/ghost/kk/host,
 
 // Newtoff
 
-typedef NPairHalffullKokkos<LMPDeviceType,0> NPairKokkosHalffullNewtoffGhostDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,0,0> NPairKokkosHalffullNewtoffGhostDevice;
 NPairStyle(halffull/newtoff/ghost/kk/device,
            NPairKokkosHalffullNewtoffGhostDevice,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,0> NPairKokkosHalffullNewtoffHost;
+typedef NPairHalffullKokkos<LMPHostType,0,0> NPairKokkosHalffullNewtoffHost;
 NPairStyle(halffull/newtoff/ghost/kk/host,
            NPairKokkosHalffullNewtoffHost,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_GHOST | NP_KOKKOS_HOST);
 
-typedef NPairHalffullKokkos<LMPDeviceType,0> NPairKokkosHalffullNewtoffGhostDevice;
+typedef NPairHalffullKokkos<LMPDeviceType,0,0> NPairKokkosHalffullNewtoffGhostDevice;
 NPairStyle(halffull/newtoff/skip/ghost/kk/device,
            NPairKokkosHalffullNewtoffGhostDevice,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_DEVICE);
 
-typedef NPairHalffullKokkos<LMPHostType,0> NPairKokkosHalffullNewtoffHost;
+typedef NPairHalffullKokkos<LMPHostType,0,0> NPairKokkosHalffullNewtoffHost;
 NPairStyle(halffull/newtoff/skip/ghost/kk/host,
            NPairKokkosHalffullNewtoffHost,
            NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
            NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_KOKKOS_HOST);
+
+
+//************ Trim **************
+
+// Newton
+
+typedef NPairHalffullKokkos<LMPDeviceType,1,1> NPairKokkosHalffullNewtonTrimDevice;
+NPairStyle(halffull/newton/trim/kk/device,
+           NPairKokkosHalffullNewtonTrimDevice,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,1,1> NPairKokkosHalffullNewtonTrimHost;
+NPairStyle(halffull/newton/trim/kk/host,
+           NPairKokkosHalffullNewtonTrimHost,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_TRIM | NP_KOKKOS_HOST);
+
+typedef NPairHalffullKokkos<LMPDeviceType,1,1> NPairKokkosHalffullNewtonTrimDevice;
+NPairStyle(halffull/newton/skip/trim/kk/device,
+           NPairKokkosHalffullNewtonTrimDevice,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,1,1> NPairKokkosHalffullNewtonTrimHost;
+NPairStyle(halffull/newton/skip/trim/kk/host,
+           NPairKokkosHalffullNewtonTrimHost,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_KOKKOS_HOST);
+
+// Newtoff
+
+typedef NPairHalffullKokkos<LMPDeviceType,0,1> NPairKokkosHalffullNewtoffTrimDevice;
+NPairStyle(halffull/newtoff/trim/kk/device,
+           NPairKokkosHalffullNewtoffTrimDevice,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,0,1> NPairKokkosHalffullNewtoffTrimHost;
+NPairStyle(halffull/newtoff/trim/kk/host,
+           NPairKokkosHalffullNewtoffTrimHost,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_TRIM | NP_KOKKOS_HOST);
+
+typedef NPairHalffullKokkos<LMPDeviceType,0,1> NPairKokkosHalffullNewtoffTrimDevice;
+NPairStyle(halffull/newtoff/skip/trim/kk/device,
+           NPairKokkosHalffullNewtoffTrimDevice,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,0,1> NPairKokkosHalffullNewtoffTrimHost;
+NPairStyle(halffull/newtoff/skip/trim/kk/host,
+           NPairKokkosHalffullNewtoffTrimHost,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_SKIP |  NP_TRIM | NP_KOKKOS_HOST);
+
+//************ Ghost **************
+
+// Newton
+
+typedef NPairHalffullKokkos<LMPDeviceType,1,1> NPairKokkosHalffullNewtonGhostTrimDevice;
+NPairStyle(halffull/newton/ghost/trim/kk/device,
+           NPairKokkosHalffullNewtonGhostTrimDevice,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,1,1> NPairKokkosHalffullNewtonTrimHost;
+NPairStyle(halffull/newton/ghost/trim/kk/host,
+           NPairKokkosHalffullNewtonTrimHost,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM | NP_KOKKOS_HOST);
+
+typedef NPairHalffullKokkos<LMPDeviceType,1,1> NPairKokkosHalffullNewtonGhostTrimDevice;
+NPairStyle(halffull/newton/skip/ghost/trim/kk/device,
+           NPairKokkosHalffullNewtonGhostTrimDevice,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,1,1> NPairKokkosHalffullNewtonTrimHost;
+NPairStyle(halffull/newton/skip/ghost/trim/kk/host,
+           NPairKokkosHalffullNewtonTrimHost,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_TRIM | NP_KOKKOS_HOST);
+
+// Newtoff
+
+typedef NPairHalffullKokkos<LMPDeviceType,0,1> NPairKokkosHalffullNewtoffGhostTrimDevice;
+NPairStyle(halffull/newtoff/ghost/trim/kk/device,
+           NPairKokkosHalffullNewtoffGhostTrimDevice,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,0,1> NPairKokkosHalffullNewtoffTrimHost;
+NPairStyle(halffull/newtoff/ghost/trim/kk/host,
+           NPairKokkosHalffullNewtoffTrimHost,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM | NP_KOKKOS_HOST);
+
+typedef NPairHalffullKokkos<LMPDeviceType,0,1> NPairKokkosHalffullNewtoffGhostTrimDevice;
+NPairStyle(halffull/newtoff/skip/ghost/trim/kk/device,
+           NPairKokkosHalffullNewtoffGhostTrimDevice,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_TRIM | NP_KOKKOS_DEVICE);
+
+typedef NPairHalffullKokkos<LMPHostType,0,1> NPairKokkosHalffullNewtoffTrimHost;
+NPairStyle(halffull/newtoff/skip/ghost/trim/kk/host,
+           NPairKokkosHalffullNewtoffTrimHost,
+           NP_HALF_FULL | NP_NEWTOFF | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_SKIP | NP_TRIM | NP_KOKKOS_HOST);
 // clang-format on
 #else
 
@@ -132,7 +244,7 @@ namespace LAMMPS_NS {
 
 struct TagNPairHalffullCompute{};
 
-template<class DeviceType, int NEWTON>
+template<class DeviceType, int NEWTON, int TRIM>
 class NPairHalffullKokkos : public NPair {
  public:
   typedef DeviceType device_type;
@@ -146,6 +258,7 @@ class NPairHalffullKokkos : public NPair {
 
  private:
   int nlocal;
+  double cutsq_custom;
 
   typename AT::t_x_array_randomread x;
 
diff --git a/src/KOKKOS/npair_trim_kokkos.cpp b/src/KOKKOS/npair_trim_kokkos.cpp
new file mode 100644
index 0000000000..bd2761f40c
--- /dev/null
+++ b/src/KOKKOS/npair_trim_kokkos.cpp
@@ -0,0 +1,196 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Trimright (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 "npair_trim_kokkos.h"
+#include "atom_kokkos.h"
+#include "atom_masks.h"
+#include "neigh_list_kokkos.h"
+#include "my_page.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+NPairTrimKokkos<DeviceType>::NPairTrimKokkos(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   create list which is simply a copy of parent list
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NPairTrimKokkos<DeviceType>::build(NeighList *list)
+{
+  NeighList *listcopy = list->listcopy;
+
+  cutsq_custom = cutoff_custom*cutoff_custom;
+
+  if (list->kokkos) {
+    if (!listcopy->kokkos)
+      error->all(FLERR,"Cannot trim non-Kokkos neighbor list to Kokkos neighbor list");
+    trim_to_kokkos(list);
+  } else {
+    if (!listcopy->kokkos)
+      error->all(FLERR,"Missing Kokkos neighbor list for trim");
+    trim_to_cpu(list);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NPairTrimKokkos<DeviceType>::trim_to_kokkos(NeighList *list)
+{
+  x = atomKK->k_x.view<DeviceType>();
+  atomKK->sync(execution_space,X_MASK);
+
+  cutsq_custom = cutoff_custom*cutoff_custom;
+
+  NeighListKokkos<DeviceType>* k_list_copy = static_cast<NeighListKokkos<DeviceType>*>(list->listcopy);
+  d_ilist_copy = k_list_copy->d_ilist;
+  d_numneigh_copy = k_list_copy->d_numneigh;
+  d_neighbors_copy = k_list_copy->d_neighbors;
+  int inum_copy = list->listcopy->inum;
+  if (list->ghost) inum_copy += list->listcopy->gnum;
+
+  NeighListKokkos<DeviceType>* k_list = static_cast<NeighListKokkos<DeviceType>*>(list);
+  k_list->maxneighs = k_list_copy->maxneighs; // simple, but could be made more memory efficient
+  k_list->grow(atom->nmax);
+  d_ilist = k_list->d_ilist;
+  d_numneigh = k_list->d_numneigh;
+  d_neighbors = k_list->d_neighbors;
+
+  // loop over parent list and trim
+
+  copymode = 1;
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagNPairTrim>(0,inum_copy),*this);
+  copymode = 0;
+
+  list->inum = k_list_copy->inum;
+  list->gnum = k_list_copy->gnum;
+
+  k_list->k_ilist.template modify<DeviceType>();
+}
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void NPairTrimKokkos<DeviceType>::operator()(TagNPairTrim, const int &ii) const {
+  int n = 0;
+
+  const int i = d_ilist_copy(ii);
+  const double xtmp = x(i,0);
+  const double ytmp = x(i,1);
+  const double ztmp = x(i,2);
+
+  // loop over copy neighbor list
+
+  const int jnum = d_numneigh_copy(i);
+  const AtomNeighbors neighbors_i = AtomNeighbors(&d_neighbors(i,0),d_numneigh(i),
+                                                  &d_neighbors(i,1)-&d_neighbors(i,0));
+
+  for (int jj = 0; jj < jnum; jj++) {
+    const int joriginal = d_neighbors_copy(i,jj);
+    const int j = joriginal & NEIGHMASK;
+
+    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;
+
+    if (rsq > cutsq_custom) continue;
+
+    neighbors_i(n++) = joriginal;
+  }
+
+  d_numneigh(i) = n;
+  d_ilist(ii) = i;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void NPairTrimKokkos<DeviceType>::trim_to_cpu(NeighList *list)
+{
+  NeighList *listcopy = list->listcopy;
+  NeighListKokkos<DeviceType>* listcopy_kk = (NeighListKokkos<DeviceType>*) listcopy;
+
+  listcopy_kk->k_ilist.template sync<LMPHostType>();
+
+  double** x = atom->x;
+
+  int inum = listcopy->inum;
+  int gnum = listcopy->gnum;
+  int inum_all = inum;
+  if (list->ghost) inum_all += gnum;
+  auto h_ilist = listcopy_kk->k_ilist.h_view;
+  auto h_numneigh = Kokkos::create_mirror_view_and_copy(LMPHostType(),listcopy_kk->d_numneigh);
+  auto h_neighbors = Kokkos::create_mirror_view_and_copy(LMPHostType(),listcopy_kk->d_neighbors);
+
+  list->inum = inum;
+  list->gnum = gnum;
+  auto ilist = list->ilist;
+  auto numneigh = list->numneigh;
+
+  // Kokkos neighbor data is stored differently than regular CPU,
+  //  must loop over lists
+
+  int *neighptr;
+  int **firstneigh = list->firstneigh;
+  MyPage<int> *ipage = list->ipage;
+  ipage->reset();
+
+  for (int ii = 0; ii < inum_all; ii++) {
+    int n = 0;
+    neighptr = ipage->vget();
+
+    const int i = h_ilist[ii];
+    ilist[ii] = i;
+    const double xtmp = x[i][0];
+    const double ytmp = x[i][1];
+    const double ztmp = x[i][2];
+
+    // loop over Kokkos neighbor list
+
+    const int jnum = h_numneigh[i];
+
+    for (int jj = 0; jj < jnum; jj++) {
+      const int joriginal = h_neighbors(i,jj);
+
+      const int j = joriginal & NEIGHMASK;
+
+      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;
+
+      if (rsq > cutsq_custom) continue;
+
+      neighptr[n++] = joriginal;
+    }
+
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage->vgot(n);
+    if (ipage->status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+}
+
+namespace LAMMPS_NS {
+template class NPairTrimKokkos<LMPDeviceType>;
+#ifdef LMP_KOKKOS_GPU
+template class NPairTrimKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/npair_trim_kokkos.h b/src/KOKKOS/npair_trim_kokkos.h
new file mode 100644
index 0000000000..67b60f7337
--- /dev/null
+++ b/src/KOKKOS/npair_trim_kokkos.h
@@ -0,0 +1,70 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Trimright (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 NPAIR_CLASS
+// clang-format off
+NPairStyle(trim/kk/device,
+           NPairTrimKokkos<LMPDeviceType>,
+           NP_COPY | NP_TRIM | NP_KOKKOS_DEVICE);
+
+NPairStyle(trim/kk/host,
+           NPairTrimKokkos<LMPHostType>,
+           NP_COPY | NP_TRIM | NP_KOKKOS_HOST);
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_NPAIR_TRIM_KOKKOS_H
+#define LMP_NPAIR_TRIM_KOKKOS_H
+
+#include "npair.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+struct TagNPairTrim{};
+
+template<class DeviceType>
+class NPairTrimKokkos : public NPair {
+ public:
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+
+  NPairTrimKokkos(class LAMMPS *);
+  void build(class NeighList *) override;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagNPairTrim, const int&) const;
+
+ private:
+  double cutsq_custom;
+
+  typename AT::t_x_array_randomread x;
+
+  typename AT::t_neighbors_2d_const d_neighbors_copy;
+  typename AT::t_int_1d_const d_ilist_copy;
+  typename AT::t_int_1d_const d_numneigh_copy;
+
+  typename AT::t_neighbors_2d d_neighbors;
+  typename AT::t_int_1d d_ilist;
+  typename AT::t_int_1d d_numneigh;
+
+  void trim_to_kokkos(class NeighList *);
+  void trim_to_cpu(class NeighList *);
+};
+
+}
+
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
index ca2692a21e..dc85b84fa0 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
@@ -1010,14 +1010,8 @@ void PairEAMAlloyKokkos<DeviceType>::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
-
-      //
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       values = reader.next_values(5);
       file->nrho = values.next_int();
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp
index 55aabdc920..5d1060a01b 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp
@@ -1011,12 +1011,8 @@ void PairEAMFSKokkos<DeviceType>::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       values = reader.next_values(5);
       file->nrho = values.next_int();
diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index db7553c2e0..d9c11c2ea4 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -23,7 +23,6 @@
 #include "pair.h"               // IWYU pragma: export
 #include "neighbor_kokkos.h"
 #include "neigh_list_kokkos.h"
-#include "Kokkos_Vectorization.hpp"
 #include "Kokkos_ScatterView.hpp"
 
 namespace LAMMPS_NS {
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_spica_kokkos.cpp
similarity index 84%
rename from src/KOKKOS/pair_lj_sdk_kokkos.cpp
rename to src/KOKKOS/pair_lj_spica_kokkos.cpp
index aed03f157d..4e77edb200 100644
--- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_spica_kokkos.cpp
@@ -12,7 +12,7 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include "pair_lj_sdk_kokkos.h"
+#include "pair_lj_spica_kokkos.h"
 
 #include "atom_kokkos.h"
 #include "atom_masks.h"
@@ -26,13 +26,13 @@
 #include "respa.h"
 #include "update.h"
 
-#include "lj_sdk_common.h"
+#include "lj_spica_common.h"
 
 #include <cmath>
 #include <cstring>
 
 using namespace LAMMPS_NS;
-using namespace LJSDKParms;
+using namespace LJSPICAParms;
 
 #define KOKKOS_CUDA_MAX_THREADS 256
 #define KOKKOS_CUDA_MIN_BLOCKS 8
@@ -40,7 +40,7 @@ using namespace LJSDKParms;
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
-PairLJSDKKokkos<DeviceType>::PairLJSDKKokkos(LAMMPS *lmp) : PairLJSDK(lmp)
+PairLJSPICAKokkos<DeviceType>::PairLJSPICAKokkos(LAMMPS *lmp) : PairLJSPICA(lmp)
 {
   respa_enable = 0;
 
@@ -54,7 +54,7 @@ PairLJSDKKokkos<DeviceType>::PairLJSDKKokkos(LAMMPS *lmp) : PairLJSDK(lmp)
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
-PairLJSDKKokkos<DeviceType>::~PairLJSDKKokkos()
+PairLJSPICAKokkos<DeviceType>::~PairLJSPICAKokkos()
 {
   if (copymode) return;
 
@@ -68,7 +68,7 @@ PairLJSDKKokkos<DeviceType>::~PairLJSDKKokkos()
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>
-void PairLJSDKKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+void PairLJSPICAKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 {
   eflag = eflag_in;
   vflag = vflag_in;
@@ -112,7 +112,7 @@ void PairLJSDKKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   // loop over neighbors of my atoms
 
-  EV_FLOAT ev = pair_compute<PairLJSDKKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
+  EV_FLOAT ev = pair_compute<PairLJSPICAKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
 
   if (eflag) eng_vdwl += ev.evdwl;
   if (vflag_global) {
@@ -141,7 +141,7 @@ void PairLJSDKKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 template<class DeviceType>
 template<bool STACKPARAMS, class Specialisation>
 KOKKOS_INLINE_FUNCTION
-F_FLOAT PairLJSDKKokkos<DeviceType>::
+F_FLOAT PairLJSPICAKokkos<DeviceType>::
 compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
   (void) i;
   (void) j;
@@ -167,19 +167,25 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c
     const double r6inv = r2inv*r2inv*r2inv;
     return r6inv*(lj_1*r6inv - lj_2) * r2inv;
 
+  } else if (ljt == LJ12_5) {
+
+    const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv);
+    const F_FLOAT r7inv = r5inv*r2inv;
+    return r5inv*(lj_1*r7inv - lj_2) * r2inv;
+
   }
-  if (ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6) return 0.0;*/
+  if (ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6 && ljt!=LJ12_5) return 0.0;*/
   const F_FLOAT r4inv=r2inv*r2inv;
   const F_FLOAT r6inv=r2inv*r4inv;
-  const F_FLOAT a = ljt==LJ12_4?r4inv:r6inv;
-  const F_FLOAT b = ljt==LJ12_4?r4inv:(ljt==LJ9_6?1.0/sqrt(r2inv):r2inv);
+  const F_FLOAT a = ljt==LJ12_4?r4inv:(ljt==LJ12_5?r4inv*sqrt(r2inv):r6inv);
+  const F_FLOAT b = ljt==LJ12_4?r4inv:(ljt==LJ9_6?1.0/sqrt(r2inv):(ljt==LJ12_5?r2inv*sqrt(r2inv):r2inv));
   return a* ( lj_1*r6inv*b - lj_2 * r2inv);
 }
 
 template<class DeviceType>
 template<bool STACKPARAMS, class Specialisation>
 KOKKOS_INLINE_FUNCTION
-F_FLOAT PairLJSDKKokkos<DeviceType>::
+F_FLOAT PairLJSPICAKokkos<DeviceType>::
 compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
   (void) i;
   (void) j;
@@ -203,6 +209,11 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c
   } else if (ljt == LJ12_6) {
     const double r6inv = r2inv*r2inv*r2inv;
     return r6inv*(lj_3*r6inv - lj_4) - offset;
+
+  } else if (ljt == LJ12_5) {
+    const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv);
+    const F_FLOAT r7inv = r5inv*r2inv;
+    return r5inv*(lj_3*r7inv - lj_4) - offset;
   } else
     return 0.0;
 }
@@ -212,15 +223,15 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c
 ------------------------------------------------------------------------- */
 
 template<class DeviceType>
-void PairLJSDKKokkos<DeviceType>::allocate()
+void PairLJSPICAKokkos<DeviceType>::allocate()
 {
-  PairLJSDK::allocate();
+  PairLJSPICA::allocate();
 
   int n = atom->ntypes;
   memory->destroy(cutsq);
   memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view<DeviceType>();
-  k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJSDK::params",n+1,n+1);
+  k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJSPICA::params",n+1,n+1);
   params = k_params.template view<DeviceType>();
 }
 
@@ -229,11 +240,11 @@ void PairLJSDKKokkos<DeviceType>::allocate()
 ------------------------------------------------------------------------- */
 
 template<class DeviceType>
-void PairLJSDKKokkos<DeviceType>::settings(int narg, char **arg)
+void PairLJSPICAKokkos<DeviceType>::settings(int narg, char **arg)
 {
   if (narg > 2) error->all(FLERR,"Illegal pair_style command");
 
-  PairLJSDK::settings(1,arg);
+  PairLJSPICA::settings(1,arg);
 }
 
 /* ----------------------------------------------------------------------
@@ -241,9 +252,9 @@ void PairLJSDKKokkos<DeviceType>::settings(int narg, char **arg)
 ------------------------------------------------------------------------- */
 
 template<class DeviceType>
-void PairLJSDKKokkos<DeviceType>::init_style()
+void PairLJSPICAKokkos<DeviceType>::init_style()
 {
-  PairLJSDK::init_style();
+  PairLJSPICA::init_style();
 
   // error if rRESPA with inner levels
 
@@ -270,9 +281,9 @@ void PairLJSDKKokkos<DeviceType>::init_style()
 ------------------------------------------------------------------------- */
 
 template<class DeviceType>
-double PairLJSDKKokkos<DeviceType>::init_one(int i, int j)
+double PairLJSPICAKokkos<DeviceType>::init_one(int i, int j)
 {
-  double cutone = PairLJSDK::init_one(i,j);
+  double cutone = PairLJSPICA::init_one(i,j);
 
   k_params.h_view(i,j).lj1 = lj1[i][j];
   k_params.h_view(i,j).lj2 = lj2[i][j];
@@ -297,9 +308,9 @@ double PairLJSDKKokkos<DeviceType>::init_one(int i, int j)
 
 
 namespace LAMMPS_NS {
-template class PairLJSDKKokkos<LMPDeviceType>;
+template class PairLJSPICAKokkos<LMPDeviceType>;
 #ifdef LMP_KOKKOS_GPU
-template class PairLJSDKKokkos<LMPHostType>;
+template class PairLJSPICAKokkos<LMPHostType>;
 #endif
 }
 
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.h b/src/KOKKOS/pair_lj_spica_kokkos.h
similarity index 65%
rename from src/KOKKOS/pair_lj_sdk_kokkos.h
rename to src/KOKKOS/pair_lj_spica_kokkos.h
index edc42c7f6a..ba6c996df4 100644
--- a/src/KOKKOS/pair_lj_sdk_kokkos.h
+++ b/src/KOKKOS/pair_lj_spica_kokkos.h
@@ -13,31 +13,34 @@
 
 #ifdef PAIR_CLASS
 // clang-format off
-PairStyle(lj/sdk/kk,PairLJSDKKokkos<LMPDeviceType>);
-PairStyle(lj/sdk/kk/device,PairLJSDKKokkos<LMPDeviceType>);
-PairStyle(lj/sdk/kk/host,PairLJSDKKokkos<LMPHostType>);
+PairStyle(lj/spica/kk,PairLJSPICAKokkos<LMPDeviceType>);
+PairStyle(lj/spica/kk/device,PairLJSPICAKokkos<LMPDeviceType>);
+PairStyle(lj/spica/kk/host,PairLJSPICAKokkos<LMPHostType>);
+PairStyle(lj/sdk/kk,PairLJSPICAKokkos<LMPDeviceType>);
+PairStyle(lj/sdk/kk/device,PairLJSPICAKokkos<LMPDeviceType>);
+PairStyle(lj/sdk/kk/host,PairLJSPICAKokkos<LMPHostType>);
 // clang-format on
 #else
 
 // clang-format off
-#ifndef LMP_PAIR_LJ_SDK_KOKKOS_H
-#define LMP_PAIR_LJ_SDK_KOKKOS_H
+#ifndef LMP_PAIR_LJ_SPICA_KOKKOS_H
+#define LMP_PAIR_LJ_SPICA_KOKKOS_H
 
 #include "pair_kokkos.h"
-#include "pair_lj_sdk.h"
+#include "pair_lj_spica.h"
 #include "neigh_list_kokkos.h"
 
 namespace LAMMPS_NS {
 
 template<class DeviceType>
-class PairLJSDKKokkos : public PairLJSDK {
+class PairLJSPICAKokkos : public PairLJSPICA {
  public:
   enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
   enum {COUL_FLAG=0};
   typedef DeviceType device_type;
   typedef ArrayTypes<DeviceType> AT;
-  PairLJSDKKokkos(class LAMMPS *);
-  ~PairLJSDKKokkos() override;
+  PairLJSPICAKokkos(class LAMMPS *);
+  ~PairLJSPICAKokkos() override;
 
   void compute(int, int) override;
 
@@ -95,17 +98,17 @@ class PairLJSDKKokkos : public PairLJSDK {
   int nlocal,nall,eflag,vflag;
 
   void allocate() override;
-  friend struct PairComputeFunctor<PairLJSDKKokkos,FULL,true>;
-  friend struct PairComputeFunctor<PairLJSDKKokkos,HALF,true>;
-  friend struct PairComputeFunctor<PairLJSDKKokkos,HALFTHREAD,true>;
-  friend struct PairComputeFunctor<PairLJSDKKokkos,FULL,false>;
-  friend struct PairComputeFunctor<PairLJSDKKokkos,HALF,false>;
-  friend struct PairComputeFunctor<PairLJSDKKokkos,HALFTHREAD,false>;
-  friend EV_FLOAT pair_compute_neighlist<PairLJSDKKokkos,FULL,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
-  friend EV_FLOAT pair_compute_neighlist<PairLJSDKKokkos,HALF,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
-  friend EV_FLOAT pair_compute_neighlist<PairLJSDKKokkos,HALFTHREAD,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
-  friend EV_FLOAT pair_compute<PairLJSDKKokkos,void>(PairLJSDKKokkos*,NeighListKokkos<DeviceType>*);
-  friend void pair_virial_fdotr_compute<PairLJSDKKokkos>(PairLJSDKKokkos*);
+  friend struct PairComputeFunctor<PairLJSPICAKokkos,FULL,true>;
+  friend struct PairComputeFunctor<PairLJSPICAKokkos,HALF,true>;
+  friend struct PairComputeFunctor<PairLJSPICAKokkos,HALFTHREAD,true>;
+  friend struct PairComputeFunctor<PairLJSPICAKokkos,FULL,false>;
+  friend struct PairComputeFunctor<PairLJSPICAKokkos,HALF,false>;
+  friend struct PairComputeFunctor<PairLJSPICAKokkos,HALFTHREAD,false>;
+  friend EV_FLOAT pair_compute_neighlist<PairLJSPICAKokkos,FULL,void>(PairLJSPICAKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSPICAKokkos,HALF,void>(PairLJSPICAKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute_neighlist<PairLJSPICAKokkos,HALFTHREAD,void>(PairLJSPICAKokkos*,NeighListKokkos<DeviceType>*);
+  friend EV_FLOAT pair_compute<PairLJSPICAKokkos,void>(PairLJSPICAKokkos*,NeighListKokkos<DeviceType>*);
+  friend void pair_virial_fdotr_compute<PairLJSPICAKokkos>(PairLJSPICAKokkos*);
 };
 
 }
diff --git a/src/KOKKOS/pair_meam_kokkos.cpp b/src/KOKKOS/pair_meam_kokkos.cpp
new file mode 100644
index 0000000000..c0f18a2969
--- /dev/null
+++ b/src/KOKKOS/pair_meam_kokkos.cpp
@@ -0,0 +1,753 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Naga Vydyanathan (NVIDIA), Stan Moore (SNL)
+------------------------------------------------------------------------- */
+
+#include "pair_meam_kokkos.h"
+#include "meam_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 "neigh_list_kokkos.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairMEAMKokkos<DeviceType>::PairMEAMKokkos(LAMMPS *lmp) : PairMEAM(lmp)
+{
+  respa_enable = 0;
+
+  kokkosable = 1;
+  reverse_comm_device = 1;
+  atomKK = (AtomKokkos *) atom;
+  execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+  datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+  datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+
+  delete meam_inst;
+  meam_inst_kk = new MEAMKokkos<DeviceType>(memory);
+  meam_inst = meam_inst_kk;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairMEAMKokkos<DeviceType>::~PairMEAMKokkos()
+{
+  if (copymode) return;
+
+  memoryKK->destroy_kokkos(k_eatom,eatom);
+  memoryKK->destroy_kokkos(k_vatom,vatom);
+  delete meam_inst_kk;
+  meam_inst = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairMEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+  eflag = eflag_in;
+  vflag = vflag_in;
+
+  if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+  ev_init(eflag,vflag,0);
+
+  // reallocate per-atom arrays if necessary
+
+  if (eflag_atom) {
+    memoryKK->destroy_kokkos(k_eatom,eatom);
+    memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+    d_eatom = k_eatom.view<DeviceType>();
+  }
+  if (vflag_atom) {
+    memoryKK->destroy_kokkos(k_vatom,vatom);
+    memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
+    d_vatom = k_vatom.view<DeviceType>();
+  }
+
+  // neighbor list info
+
+  int inum_half = listhalf->inum;
+  NeighListKokkos<DeviceType>* k_halflist = static_cast<NeighListKokkos<DeviceType>*>(listhalf);
+  d_ilist_half = k_halflist->d_ilist;
+  d_numneigh_half = k_halflist->d_numneigh;
+  d_neighbors_half = k_halflist->d_neighbors;
+
+  NeighListKokkos<DeviceType>* k_fulllist = static_cast<NeighListKokkos<DeviceType>*>(listfull);
+  d_numneigh_full = k_fulllist->d_numneigh;
+  d_neighbors_full = k_fulllist->d_neighbors;
+
+  EV_FLOAT ev;
+
+  copymode = 1;
+  meam_inst_kk->copymode = 1;
+
+  // strip neighbor lists of any special bond flags before using with MEAM
+  // necessary before doing neigh_f2c and neigh_c2f conversions each step
+
+  if (neighbor->ago == 0)
+    Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMEAMNeighStrip >(0,inum_half),*this);
+
+  // check size of scrfcn based on half neighbor list
+
+  nlocal = atom->nlocal;
+  nall = nlocal + atom->nghost;
+
+  int n = 0;
+  Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPairMEAMOffsets>(0,inum_half),*this,n);
+
+  meam_inst_kk->meam_dens_setup(atom->nmax, nall, n);
+
+  x = atomKK->k_x.view<DeviceType>();
+  f = atomKK->k_f.view<DeviceType>();
+  type = atomKK->k_type.view<DeviceType>();
+
+  atomKK->sync(execution_space,datamask_read);
+
+  int ntype = atom->ntypes;
+
+  // 3 stages of MEAM calculation
+  // loop over my atoms followed by communication
+
+  int errorflag = 0;
+
+  d_offset = typename AT::t_int_1d("pair:offset",inum_half+1);
+  {
+    // local variables for lambda capture
+
+    auto l_ilist_half = d_ilist_half;
+    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) {
+      int i = l_ilist_half[ii];
+      m_fill += l_numneigh_half[i];
+      if (final)
+        l_offset[ii+1] = m_fill;
+    });
+  }
+
+  int need_dup = lmp->kokkos->need_dup<DeviceType>();
+
+  meam_inst_kk->meam_dens_init(inum_half,ntype,type,d_map,x,d_numneigh_half,d_numneigh_full,d_ilist_half,d_neighbors_half, d_neighbors_full, d_offset, neighflag, need_dup);
+
+  meam_inst_kk->k_rho0.template modify<DeviceType>();
+  meam_inst_kk->k_arho2b.template modify<DeviceType>();
+  meam_inst_kk->k_arho1.template modify<DeviceType>();
+  meam_inst_kk->k_arho2.template modify<DeviceType>();
+  meam_inst_kk->k_arho3.template modify<DeviceType>();
+  meam_inst_kk->k_arho3b.template modify<DeviceType>();
+  meam_inst_kk->k_t_ave.template modify<DeviceType>();
+  meam_inst_kk->k_tsq_ave.template modify<DeviceType>();
+
+  comm->reverse_comm(this);
+
+  meam_inst_kk->k_rho0.template sync<DeviceType>();
+  meam_inst_kk->k_arho2b.template sync<DeviceType>();
+  meam_inst_kk->k_arho1.template sync<DeviceType>();
+  meam_inst_kk->k_arho2.template sync<DeviceType>();
+  meam_inst_kk->k_arho3.template sync<DeviceType>();
+  meam_inst_kk->k_arho3b.template sync<DeviceType>();
+  meam_inst_kk->k_t_ave.template sync<DeviceType>();
+  meam_inst_kk->k_tsq_ave.template sync<DeviceType>();
+
+  meam_inst_kk->meam_dens_final(nlocal,eflag_either,eflag_global,eflag_atom,
+                   d_eatom,ntype,type,d_map,d_scale,errorflag,ev);
+
+  if (errorflag)
+    error->one(FLERR,"MEAM library error {}",errorflag);
+
+  meam_inst_kk->k_rho0.template modify<DeviceType>();
+  meam_inst_kk->k_rho1.template modify<DeviceType>();
+  meam_inst_kk->k_rho2.template modify<DeviceType>();
+  meam_inst_kk->k_rho3.template modify<DeviceType>();
+  meam_inst_kk->k_frhop.template modify<DeviceType>();
+  meam_inst_kk->k_gamma.template modify<DeviceType>();
+  meam_inst_kk->k_dgamma1.template modify<DeviceType>();
+  meam_inst_kk->k_dgamma2.template modify<DeviceType>();
+  meam_inst_kk->k_dgamma3.template modify<DeviceType>();
+  meam_inst_kk->k_arho2b.template modify<DeviceType>();
+  meam_inst_kk->k_arho1.template modify<DeviceType>();
+  meam_inst_kk->k_arho2.template modify<DeviceType>();
+  meam_inst_kk->k_arho3.template modify<DeviceType>();
+  meam_inst_kk->k_arho3b.template modify<DeviceType>();
+  meam_inst_kk->k_t_ave.template modify<DeviceType>();
+  meam_inst_kk->k_tsq_ave.template modify<DeviceType>();
+
+  comm->forward_comm(this);
+
+  meam_inst_kk->k_rho0.template sync<DeviceType>();
+  meam_inst_kk->k_rho1.template sync<DeviceType>();
+  meam_inst_kk->k_rho2.template sync<DeviceType>();
+  meam_inst_kk->k_rho3.template sync<DeviceType>();
+  meam_inst_kk->k_frhop.template sync<DeviceType>();
+  meam_inst_kk->k_gamma.template sync<DeviceType>();
+  meam_inst_kk->k_dgamma1.template sync<DeviceType>();
+  meam_inst_kk->k_dgamma2.template sync<DeviceType>();
+  meam_inst_kk->k_dgamma3.template sync<DeviceType>();
+  meam_inst_kk->k_arho2b.template sync<DeviceType>();
+  meam_inst_kk->k_arho1.template sync<DeviceType>();
+  meam_inst_kk->k_arho2.template sync<DeviceType>();
+  meam_inst_kk->k_arho3.template sync<DeviceType>();
+  meam_inst_kk->k_arho3b.template sync<DeviceType>();
+  meam_inst_kk->k_t_ave.template sync<DeviceType>();
+  meam_inst_kk->k_tsq_ave.template sync<DeviceType>();
+
+  meam_inst_kk->meam_force(inum_half,eflag_global,eflag_atom,vflag_global,
+                           vflag_atom,d_eatom,ntype,type,d_map,x,
+                           d_numneigh_half, d_numneigh_full,f,d_vatom,
+                           d_ilist_half, d_offset, d_neighbors_half, d_neighbors_full,
+                           neighflag, need_dup, ev);
+
+  if (eflag_global) eng_vdwl += ev.evdwl;
+  if (vflag_global) {
+    virial[0] += ev.v[0];
+    virial[1] += ev.v[1];
+    virial[2] += ev.v[2];
+    virial[3] += ev.v[3];
+    virial[4] += ev.v[4];
+    virial[5] += ev.v[5];
+  }
+
+  if (vflag_fdotr) pair_virial_fdotr_compute(this);
+  if (eflag_atom) {
+    k_eatom.template modify<DeviceType>();
+    k_eatom.sync_host();
+  }
+
+  if (vflag_atom) {
+    k_vatom.template modify<DeviceType>();
+    k_vatom.sync_host();
+  }
+
+  if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+  else atomKK->modified(execution_space,F_MASK);
+
+  copymode = 0;
+  meam_inst_kk->copymode = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+template<class DeviceType>
+void PairMEAMKokkos<DeviceType>::coeff(int narg, char **arg)
+{
+  PairMEAM::coeff(narg,arg);
+
+  // sync map and scale
+
+  int n = atom->ntypes;
+  MemKK::realloc_kokkos(d_map,"pair:map",n+1);
+  MemKK::realloc_kokkos(d_scale,"pair:scale",n+1,n+1);
+  auto h_map = Kokkos::create_mirror_view(d_map);
+  auto h_scale = Kokkos::create_mirror_view(d_scale);
+
+  for (int i = 1; i <= n; i++) {
+    h_map[i] = map[i];
+    for (int j = 1; j <= n; j++)
+      h_scale(i,j) = scale[i][j];
+  }
+
+  Kokkos::deep_copy(d_map,h_map);
+  Kokkos::deep_copy(d_scale,h_scale);
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+template<class DeviceType>
+void PairMEAMKokkos<DeviceType>::init_style()
+{
+  PairMEAM::init_style();
+
+  // adjust neighbor list request for KOKKOS
+
+  neighflag = lmp->kokkos->neighflag;
+  auto request = neighbor->find_request(this,1);
+  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);
+
+  request = neighbor->find_request(this,2);
+  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 meam/kk");
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PairMEAMKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf,
+                                int /*pbc_flag*/, int * /*pbc*/)
+{
+  d_sendlist = k_sendlist.view<DeviceType>();
+  iswap = iswap_in;
+  v_buf = buf.view<DeviceType>();
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMEAMPackForwardComm>(0,n),*this);
+  return n*38;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMPackForwardComm, const int &i) const {
+  int j = d_sendlist(iswap, i);
+  int m = i*38;
+  v_buf[m++] = meam_inst_kk->d_rho0[j];
+  v_buf[m++] = meam_inst_kk->d_rho1[j];
+  v_buf[m++] = meam_inst_kk->d_rho2[j];
+  v_buf[m++] = meam_inst_kk->d_rho3[j];
+  v_buf[m++] = meam_inst_kk->d_frhop[j];
+  v_buf[m++] = meam_inst_kk->d_gamma[j];
+  v_buf[m++] = meam_inst_kk->d_dgamma1[j];
+  v_buf[m++] = meam_inst_kk->d_dgamma2[j];
+  v_buf[m++] = meam_inst_kk->d_dgamma3[j];
+  v_buf[m++] = meam_inst_kk->d_arho2b[j];
+  v_buf[m++] = meam_inst_kk->d_arho1(j,0);
+  v_buf[m++] = meam_inst_kk->d_arho1(j,1);
+  v_buf[m++] = meam_inst_kk->d_arho1(j,2);
+  v_buf[m++] = meam_inst_kk->d_arho2(j,0);
+  v_buf[m++] = meam_inst_kk->d_arho2(j,1);
+  v_buf[m++] = meam_inst_kk->d_arho2(j,2);
+  v_buf[m++] = meam_inst_kk->d_arho2(j,3);
+  v_buf[m++] = meam_inst_kk->d_arho2(j,4);
+  v_buf[m++] = meam_inst_kk->d_arho2(j,5);
+  for (int k = 0; k < 10; k++) v_buf[m++] = meam_inst_kk->d_arho3(j,k);
+  v_buf[m++] = meam_inst_kk->d_arho3b(j,0);
+  v_buf[m++] = meam_inst_kk->d_arho3b(j,1);
+  v_buf[m++] = meam_inst_kk->d_arho3b(j,2);
+  v_buf[m++] = meam_inst_kk->d_t_ave(j,0);
+  v_buf[m++] = meam_inst_kk->d_t_ave(j,1);
+  v_buf[m++] = meam_inst_kk->d_t_ave(j,2);
+  v_buf[m++] = meam_inst_kk->d_tsq_ave(j,0);
+  v_buf[m++] = meam_inst_kk->d_tsq_ave(j,1);
+  v_buf[m++] = meam_inst_kk->d_tsq_ave(j,2);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairMEAMKokkos<DeviceType>::unpack_forward_comm_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf)
+{
+  first = first_in;
+  v_buf = buf.view<DeviceType>();
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMEAMUnpackForwardComm>(0,n),*this);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMUnpackForwardComm, const int &i) const{
+   int m = i*38;
+
+    meam_inst_kk->d_rho0[i+first] = v_buf[m++];
+    meam_inst_kk->d_rho1[i+first] = v_buf[m++];
+    meam_inst_kk->d_rho2[i+first] = v_buf[m++];
+    meam_inst_kk->d_rho3[i+first] = v_buf[m++];
+    meam_inst_kk->d_frhop[i+first] = v_buf[m++];
+    meam_inst_kk->d_gamma[i+first] = v_buf[m++];
+    meam_inst_kk->d_dgamma1[i+first] = v_buf[m++];
+    meam_inst_kk->d_dgamma2[i+first] = v_buf[m++];
+    meam_inst_kk->d_dgamma3[i+first] = v_buf[m++];
+    meam_inst_kk->d_arho2b[i+first] = v_buf[m++];
+    meam_inst_kk->d_arho1(i+first,0) = v_buf[m++];
+    meam_inst_kk->d_arho1(i+first,1) = v_buf[m++];
+    meam_inst_kk->d_arho1(i+first,2) = v_buf[m++];
+    meam_inst_kk->d_arho2(i+first,0) = v_buf[m++];
+    meam_inst_kk->d_arho2(i+first,1) = v_buf[m++];
+    meam_inst_kk->d_arho2(i+first,2) = v_buf[m++];
+    meam_inst_kk->d_arho2(i+first,3) = v_buf[m++];
+    meam_inst_kk->d_arho2(i+first,4) = v_buf[m++];
+    meam_inst_kk->d_arho2(i+first,5) = v_buf[m++];
+    for (int k = 0; k < 10; k++) meam_inst_kk->d_arho3(i+first,k) = v_buf[m++];
+    meam_inst_kk->d_arho3b(i+first,0) = v_buf[m++];
+    meam_inst_kk->d_arho3b(i+first,1) = v_buf[m++];
+    meam_inst_kk->d_arho3b(i+first,2) = v_buf[m++];
+    meam_inst_kk->d_t_ave(i+first,0) = v_buf[m++];
+    meam_inst_kk->d_t_ave(i+first,1) = v_buf[m++];
+    meam_inst_kk->d_t_ave(i+first,2) = v_buf[m++];
+    meam_inst_kk->d_tsq_ave(i+first,0) = v_buf[m++];
+    meam_inst_kk->d_tsq_ave(i+first,1) = v_buf[m++];
+    meam_inst_kk->d_tsq_ave(i+first,2) = v_buf[m++];
+ }
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PairMEAMKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *buf,
+                               int pbc_flag, int *pbc)
+{
+  meam_inst_kk->k_rho0.sync_host();
+  meam_inst_kk->k_rho1.sync_host();
+  meam_inst_kk->k_rho2.sync_host();
+  meam_inst_kk->k_rho3.sync_host();
+  meam_inst_kk->k_frhop.sync_host();
+  meam_inst_kk->k_gamma.sync_host();
+  meam_inst_kk->k_dgamma1.sync_host();
+  meam_inst_kk->k_dgamma2.sync_host();
+  meam_inst_kk->k_dgamma3.sync_host();
+  meam_inst_kk->k_arho2b.sync_host();
+  meam_inst_kk->k_arho1.sync_host();
+  meam_inst_kk->k_arho2.sync_host();
+  meam_inst_kk->k_arho3.sync_host();
+  meam_inst_kk->k_arho3b.sync_host();
+  meam_inst_kk->k_t_ave.sync_host();
+  meam_inst_kk->k_tsq_ave.sync_host();
+
+  int m = 0;
+  for (int i = 0; i < n; i++) {
+    const int j = list[i];
+    buf[m++] = meam_inst_kk->h_rho0[j];
+    buf[m++] = meam_inst_kk->h_rho1[j];
+    buf[m++] = meam_inst_kk->h_rho2[j];
+    buf[m++] = meam_inst_kk->h_rho3[j];
+    buf[m++] = meam_inst_kk->h_frhop[j];
+    buf[m++] = meam_inst_kk->h_gamma[j];
+    buf[m++] = meam_inst_kk->h_dgamma1[j];
+    buf[m++] = meam_inst_kk->h_dgamma2[j];
+    buf[m++] = meam_inst_kk->h_dgamma3[j];
+    buf[m++] = meam_inst_kk->h_arho2b[j];
+    buf[m++] = meam_inst_kk->h_arho1(j,0);
+    buf[m++] = meam_inst_kk->h_arho1(j,1);
+    buf[m++] = meam_inst_kk->h_arho1(j,2);
+    buf[m++] = meam_inst_kk->h_arho2(j,0);
+    buf[m++] = meam_inst_kk->h_arho2(j,1);
+    buf[m++] = meam_inst_kk->h_arho2(j,2);
+    buf[m++] = meam_inst_kk->h_arho2(j,3);
+    buf[m++] = meam_inst_kk->h_arho2(j,4);
+    buf[m++] = meam_inst_kk->h_arho2(j,5);
+    for (int k = 0; k < 10; k++) buf[m++] = meam_inst_kk->h_arho3(j,k);
+    buf[m++] = meam_inst_kk->h_arho3b(j,0);
+    buf[m++] = meam_inst_kk->h_arho3b(j,1);
+    buf[m++] = meam_inst_kk->h_arho3b(j,2);
+    buf[m++] = meam_inst_kk->h_t_ave(j,0);
+    buf[m++] = meam_inst_kk->h_t_ave(j,1);
+    buf[m++] = meam_inst_kk->h_t_ave(j,2);
+    buf[m++] = meam_inst_kk->h_tsq_ave(j,0);
+    buf[m++] = meam_inst_kk->h_tsq_ave(j,1);
+    buf[m++] = meam_inst_kk->h_tsq_ave(j,2);
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairMEAMKokkos<DeviceType>::unpack_forward_comm(int n, int first, double *buf)
+{
+  meam_inst_kk->k_rho0.sync_host();
+  meam_inst_kk->k_rho1.sync_host();
+  meam_inst_kk->k_rho2.sync_host();
+  meam_inst_kk->k_rho3.sync_host();
+  meam_inst_kk->k_frhop.sync_host();
+  meam_inst_kk->k_gamma.sync_host();
+  meam_inst_kk->k_dgamma1.sync_host();
+  meam_inst_kk->k_dgamma2.sync_host();
+  meam_inst_kk->k_dgamma3.sync_host();
+  meam_inst_kk->k_arho2b.sync_host();
+  meam_inst_kk->k_arho1.sync_host();
+  meam_inst_kk->k_arho2.sync_host();
+  meam_inst_kk->k_arho3.sync_host();
+  meam_inst_kk->k_arho3b.sync_host();
+  meam_inst_kk->k_t_ave.sync_host();
+  meam_inst_kk->k_tsq_ave.sync_host();
+
+  int m = 0;
+  const int last = first + n;
+  for (int i = first; i < last; i++) {
+    meam_inst_kk->h_rho0[i] = buf[m++];
+    meam_inst_kk->h_rho1[i] = buf[m++];
+    meam_inst_kk->h_rho2[i] = buf[m++];
+    meam_inst_kk->h_rho3[i] = buf[m++];
+    meam_inst_kk->h_frhop[i] = buf[m++];
+    meam_inst_kk->h_gamma[i] = buf[m++];
+    meam_inst_kk->h_dgamma1[i] = buf[m++];
+    meam_inst_kk->h_dgamma2[i] = buf[m++];
+    meam_inst_kk->h_dgamma3[i] = buf[m++];
+    meam_inst_kk->h_arho2b[i] = buf[m++];
+    meam_inst_kk->h_arho1(i,0) = buf[m++];
+    meam_inst_kk->h_arho1(i,1) = buf[m++];
+    meam_inst_kk->h_arho1(i,2) = buf[m++];
+    meam_inst_kk->h_arho2(i,0) = buf[m++];
+    meam_inst_kk->h_arho2(i,1) = buf[m++];
+    meam_inst_kk->h_arho2(i,2) = buf[m++];
+    meam_inst_kk->h_arho2(i,3) = buf[m++];
+    meam_inst_kk->h_arho2(i,4) = buf[m++];
+    meam_inst_kk->h_arho2(i,5) = buf[m++];
+    for (int k = 0; k < 10; k++) meam_inst_kk->h_arho3(i,k) = buf[m++];
+    meam_inst_kk->h_arho3b(i,0) = buf[m++];
+    meam_inst_kk->h_arho3b(i,1) = buf[m++];
+    meam_inst_kk->h_arho3b(i,2) = buf[m++];
+    meam_inst_kk->h_t_ave(i,0) = buf[m++];
+    meam_inst_kk->h_t_ave(i,1) = buf[m++];
+    meam_inst_kk->h_t_ave(i,2) = buf[m++];
+    meam_inst_kk->h_tsq_ave(i,0) = buf[m++];
+    meam_inst_kk->h_tsq_ave(i,1) = buf[m++];
+    meam_inst_kk->h_tsq_ave(i,2) = buf[m++];
+  }
+
+  meam_inst_kk->k_rho0.modify_host();
+  meam_inst_kk->k_rho1.modify_host();
+  meam_inst_kk->k_rho2.modify_host();
+  meam_inst_kk->k_rho3.modify_host();
+  meam_inst_kk->k_frhop.modify_host();
+  meam_inst_kk->k_gamma.modify_host();
+  meam_inst_kk->k_dgamma1.modify_host();
+  meam_inst_kk->k_dgamma2.modify_host();
+  meam_inst_kk->k_dgamma3.modify_host();
+  meam_inst_kk->k_arho2b.modify_host();
+  meam_inst_kk->k_arho1.modify_host();
+  meam_inst_kk->k_arho2.modify_host();
+  meam_inst_kk->k_arho3.modify_host();
+  meam_inst_kk->k_arho3b.modify_host();
+  meam_inst_kk->k_t_ave.modify_host();
+  meam_inst_kk->k_tsq_ave.modify_host();
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PairMEAMKokkos<DeviceType>::pack_reverse_comm_kokkos(int n, int first_in, DAT::tdual_xfloat_1d &buf)
+{
+  first = first_in;
+  v_buf = buf.view<DeviceType>();
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMEAMPackReverseComm>(0,n),*this);
+  return n*30;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMPackReverseComm, const int &i) const {
+  int m = i*30;
+
+  v_buf[m++] = meam_inst_kk->d_rho0[i+first];
+  v_buf[m++] = meam_inst_kk->d_arho2b[i+first];
+  v_buf[m++] = meam_inst_kk->d_arho1(i+first,0);
+  v_buf[m++] = meam_inst_kk->d_arho1(i+first,1);
+  v_buf[m++] = meam_inst_kk->d_arho1(i+first,2);
+  v_buf[m++] = meam_inst_kk->d_arho2(i+first,0);
+  v_buf[m++] = meam_inst_kk->d_arho2(i+first,1);
+  v_buf[m++] = meam_inst_kk->d_arho2(i+first,2);
+  v_buf[m++] = meam_inst_kk->d_arho2(i+first,3);
+  v_buf[m++] = meam_inst_kk->d_arho2(i+first,4);
+  v_buf[m++] = meam_inst_kk->d_arho2(i+first,5);
+  for (int k = 0; k < 10; k++) v_buf[m++] = meam_inst_kk->d_arho3(i+first,k);
+  v_buf[m++] = meam_inst_kk->d_arho3b(i+first,0);
+  v_buf[m++] = meam_inst_kk->d_arho3b(i+first,1);
+  v_buf[m++] = meam_inst_kk->d_arho3b(i+first,2);
+  v_buf[m++] = meam_inst_kk->d_t_ave(i+first,0);
+  v_buf[m++] = meam_inst_kk->d_t_ave(i+first,1);
+  v_buf[m++] = meam_inst_kk->d_t_ave(i+first,2);
+  v_buf[m++] = meam_inst_kk->d_tsq_ave(i+first,0);
+  v_buf[m++] = meam_inst_kk->d_tsq_ave(i+first,1);
+  v_buf[m++] = meam_inst_kk->d_tsq_ave(i+first,2);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+int PairMEAMKokkos<DeviceType>::pack_reverse_comm(int n, int first, double *buf)
+{
+  meam_inst_kk->k_rho0.sync_host();
+  meam_inst_kk->k_arho2b.sync_host();
+  meam_inst_kk->k_arho1.sync_host();
+  meam_inst_kk->k_arho2.sync_host();
+  meam_inst_kk->k_arho3.sync_host();
+  meam_inst_kk->k_arho3b.sync_host();
+  meam_inst_kk->k_t_ave.sync_host();
+  meam_inst_kk->k_tsq_ave.sync_host();
+
+  int m = 0;
+  const int last = first + n;
+  for (int i = first; i < last; i++) {
+    buf[m++] = meam_inst_kk->h_rho0[i];
+    buf[m++] = meam_inst_kk->h_arho2b[i];
+    buf[m++] = meam_inst_kk->h_arho1(i,0);
+    buf[m++] = meam_inst_kk->h_arho1(i,1);
+    buf[m++] = meam_inst_kk->h_arho1(i,2);
+    buf[m++] = meam_inst_kk->h_arho2(i,0);
+    buf[m++] = meam_inst_kk->h_arho2(i,1);
+    buf[m++] = meam_inst_kk->h_arho2(i,2);
+    buf[m++] = meam_inst_kk->h_arho2(i,3);
+    buf[m++] = meam_inst_kk->h_arho2(i,4);
+    buf[m++] = meam_inst_kk->h_arho2(i,5);
+    for (int k = 0; k < 10; k++) buf[m++] = meam_inst_kk->h_arho3(i,k);
+    buf[m++] = meam_inst_kk->h_arho3b(i,0);
+    buf[m++] = meam_inst_kk->h_arho3b(i,1);
+    buf[m++] = meam_inst_kk->h_arho3b(i,2);
+    buf[m++] = meam_inst_kk->h_t_ave(i,0);
+    buf[m++] = meam_inst_kk->h_t_ave(i,1);
+    buf[m++] = meam_inst_kk->h_t_ave(i,2);
+    buf[m++] = meam_inst_kk->h_tsq_ave(i,0);
+    buf[m++] = meam_inst_kk->h_tsq_ave(i,1);
+    buf[m++] = meam_inst_kk->h_tsq_ave(i,2);
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairMEAMKokkos<DeviceType>::unpack_reverse_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf)
+{
+  d_sendlist = k_sendlist.view<DeviceType>();
+  iswap = iswap_in;
+  v_buf = buf.view<DeviceType>();
+  Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPairMEAMUnpackReverseComm>(0,n),*this);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMUnpackReverseComm, const int &i) const {
+  int j = d_sendlist(iswap, i);
+  int m = i*30;
+
+  meam_inst_kk->d_rho0[j] += v_buf[m++];
+  meam_inst_kk->d_arho2b[j] += v_buf[m++];
+  meam_inst_kk->d_arho1(j,0) += v_buf[m++];
+  meam_inst_kk->d_arho1(j,1) += v_buf[m++];
+  meam_inst_kk->d_arho1(j,2) += v_buf[m++];
+  meam_inst_kk->d_arho2(j,0) += v_buf[m++];
+  meam_inst_kk->d_arho2(j,1) += v_buf[m++];
+  meam_inst_kk->d_arho2(j,2) += v_buf[m++];
+  meam_inst_kk->d_arho2(j,3) += v_buf[m++];
+  meam_inst_kk->d_arho2(j,4) += v_buf[m++];
+  meam_inst_kk->d_arho2(j,5) += v_buf[m++];
+  for (int k = 0; k < 10; k++) meam_inst_kk->d_arho3(j,k) += v_buf[m++];
+  meam_inst_kk->d_arho3b(j,0) += v_buf[m++];
+  meam_inst_kk->d_arho3b(j,1) += v_buf[m++];
+  meam_inst_kk->d_arho3b(j,2) += v_buf[m++];
+  meam_inst_kk->d_t_ave(j,0) += v_buf[m++];
+  meam_inst_kk->d_t_ave(j,1) += v_buf[m++];
+  meam_inst_kk->d_t_ave(j,2) += v_buf[m++];
+  meam_inst_kk->d_tsq_ave(j,0) += v_buf[m++];
+  meam_inst_kk->d_tsq_ave(j,1) += v_buf[m++];
+  meam_inst_kk->d_tsq_ave(j,2) += v_buf[m++];
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairMEAMKokkos<DeviceType>::unpack_reverse_comm(int n, int *list, double *buf)
+{
+  meam_inst_kk->k_rho0.sync_host();
+  meam_inst_kk->k_arho2b.sync_host();
+  meam_inst_kk->k_arho1.sync_host();
+  meam_inst_kk->k_arho2.sync_host();
+  meam_inst_kk->k_arho3.sync_host();
+  meam_inst_kk->k_arho3b.sync_host();
+  meam_inst_kk->k_t_ave.sync_host();
+  meam_inst_kk->k_tsq_ave.sync_host();
+
+  int m = 0;
+  for (int i = 0; i < n; i++) {
+    const int j = list[i];
+    meam_inst_kk->h_rho0[j] += buf[m++];
+    meam_inst_kk->h_arho2b[j] += buf[m++];
+    meam_inst_kk->h_arho1(j,0) += buf[m++];
+    meam_inst_kk->h_arho1(j,1) += buf[m++];
+    meam_inst_kk->h_arho1(j,2) += buf[m++];
+    meam_inst_kk->h_arho2(j,0) += buf[m++];
+    meam_inst_kk->h_arho2(j,1) += buf[m++];
+    meam_inst_kk->h_arho2(j,2) += buf[m++];
+    meam_inst_kk->h_arho2(j,3) += buf[m++];
+    meam_inst_kk->h_arho2(j,4) += buf[m++];
+    meam_inst_kk->h_arho2(j,5) += buf[m++];
+    for (int k = 0; k < 10; k++) meam_inst_kk->h_arho3(j,k) += buf[m++];
+    meam_inst_kk->h_arho3b(j,0) += buf[m++];
+    meam_inst_kk->h_arho3b(j,1) += buf[m++];
+    meam_inst_kk->h_arho3b(j,2) += buf[m++];
+    meam_inst_kk->h_t_ave(j,0) += buf[m++];
+    meam_inst_kk->h_t_ave(j,1) += buf[m++];
+    meam_inst_kk->h_t_ave(j,2) += buf[m++];
+    meam_inst_kk->h_tsq_ave(j,0) += buf[m++];
+    meam_inst_kk->h_tsq_ave(j,1) += buf[m++];
+    meam_inst_kk->h_tsq_ave(j,2) += buf[m++];
+  }
+
+  meam_inst_kk->k_rho0.modify_host();
+  meam_inst_kk->k_arho2b.modify_host();
+  meam_inst_kk->k_arho1.modify_host();
+  meam_inst_kk->k_arho2.modify_host();
+  meam_inst_kk->k_arho3.modify_host();
+  meam_inst_kk->k_arho3b.modify_host();
+  meam_inst_kk->k_t_ave.modify_host();
+  meam_inst_kk->k_tsq_ave.modify_host();
+}
+
+/* ----------------------------------------------------------------------
+   strip special bond flags from neighbor list entries
+   are not used with MEAM
+   need to do here so Fortran lib doesn't see them
+   done once per reneighbor so that neigh_f2c and neigh_c2f don't see them
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMNeighStrip, const int &ii) const {
+
+  const int i = d_ilist_half[ii];
+  const int jnum_half = d_numneigh_half[i];
+  const int jnum_full = d_numneigh_full[i];
+  for (int jj = 0; jj < jnum_half; jj++)
+    d_neighbors_half(i,jj) &= NEIGHMASK;
+  for (int jj = 0; jj < jnum_full; jj++)
+    d_neighbors_full(i,jj) &= NEIGHMASK;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+KOKKOS_INLINE_FUNCTION
+void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMOffsets, const int ii, int &n) const {
+  const int i = d_ilist_half[ii];
+  n += d_numneigh_half[i];
+}
+
+/* ---------------------------------------------------------------------- */
+
+namespace LAMMPS_NS {
+template class PairMEAMKokkos<LMPDeviceType>;
+#ifdef KOKKOS_ENABLE_CUDA
+template class PairMEAMKokkos<LMPHostType>;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_meam_kokkos.h b/src/KOKKOS/pair_meam_kokkos.h
new file mode 100644
index 0000000000..fef4266b8a
--- /dev/null
+++ b/src/KOKKOS/pair_meam_kokkos.h
@@ -0,0 +1,123 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(meam/c/kk,PairMEAMKokkos<LMPDeviceType>)
+PairStyle(meam/c/kk/device,PairMEAMKokkos<LMPDeviceType>)
+PairStyle(meam/c/kk/host,PairMEAMKokkos<LMPHostType>)
+PairStyle(meam/kk,PairMEAMKokkos<LMPDeviceType>)
+PairStyle(meam/kk/device,PairMEAMKokkos<LMPDeviceType>)
+PairStyle(meam/kk/host,PairMEAMKokkos<LMPHostType>)
+// clang-format on
+#else
+
+// clang-format off
+#ifndef LMP_PAIR_MEAM_KOKKOS_H
+#define LMP_PAIR_MEAM_KOKKOS_H
+
+#include "kokkos_base.h"
+#include "pair_kokkos.h"
+#include "pair_meam.h"
+#include "meam_kokkos.h"
+
+namespace LAMMPS_NS {
+
+struct TagPairMEAMNeighStrip{};
+struct TagPairMEAMOffsets{};
+struct TagPairMEAMPackForwardComm{};
+struct TagPairMEAMUnpackForwardComm{};
+struct TagPairMEAMPackReverseComm{};
+struct TagPairMEAMUnpackReverseComm{};
+
+template<class DeviceType>
+class MEAMKokkos;
+
+template<class DeviceType>
+class PairMEAMKokkos : public PairMEAM, public KokkosBase {
+ public:
+  enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+  enum {COUL_FLAG=0};
+  typedef DeviceType device_type;
+  typedef ArrayTypes<DeviceType> AT;
+  typedef int value_type;
+
+  PairMEAMKokkos(class LAMMPS *);
+  ~PairMEAMKokkos() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMEAMPackForwardComm, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMEAMUnpackForwardComm, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMEAMPackReverseComm, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMEAMUnpackReverseComm, const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMEAMNeighStrip,  const int&) const;
+
+  KOKKOS_INLINE_FUNCTION
+  void operator()(TagPairMEAMOffsets,  const int, int&) const;
+
+  int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
+                               int, int *) override;
+  int pack_forward_comm(int, int *, double *, int, int *) override;
+  void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&) override;
+  void unpack_forward_comm(int, int, double *) override;
+  int pack_reverse_comm_kokkos(int, int, DAT::tdual_xfloat_1d&) override;
+  int pack_reverse_comm(int, int, double *) override;
+  void unpack_reverse_comm_kokkos(int, DAT::tdual_int_2d,
+                                  int, DAT::tdual_xfloat_1d&) override;
+  void unpack_reverse_comm(int, int *, double *) override;
+
+ protected:
+  class MEAMKokkos<DeviceType> *meam_inst_kk;
+  typename AT::t_x_array x;
+  typename AT::t_f_array f;
+  typename AT::t_int_1d type;
+
+  DAT::tdual_efloat_1d k_eatom;
+  DAT::tdual_virial_array k_vatom;
+  typename AT::t_efloat_1d d_eatom;
+  typename AT::t_virial_array d_vatom;
+
+  typename AT::t_int_1d d_offset;
+
+  DAT::tdual_int_1d k_map;
+  typename AT::t_int_1d d_map;
+  typename AT::t_int_2d d_scale;
+  typename AT::t_int_1d d_ilist_half;
+  typename AT::t_int_1d d_numneigh_half;
+  typename AT::t_neighbors_2d d_neighbors_half;
+  typename AT::t_int_1d d_numneigh_full;
+  typename AT::t_neighbors_2d d_neighbors_full;
+  typename AT::t_int_2d d_sendlist;
+  typename AT::t_xfloat_1d_um v_buf;
+
+  int iswap,first;
+  int neighflag,nlocal,nall,eflag,vflag;
+
+  friend void pair_virial_fdotr_compute<PairMEAMKokkos>(PairMEAMKokkos*);
+};
+
+}
+#endif
+#endif
+
diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
index 2937359822..b8160c318b 100644
--- a/src/KOKKOS/pair_snap_kokkos.h
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -95,7 +95,7 @@ class PairSNAPKokkos : public PairSNAP {
   static constexpr int tile_size_compute_zi = 2;
   static constexpr int tile_size_compute_bi = 2;
   static constexpr int tile_size_transform_bi = 2;
-  static constexpr int tile_size_compute_yi = 2;
+  static constexpr int tile_size_compute_yi = 8;
   static constexpr int team_size_compute_fused_deidrj = 2;
 #else
   static constexpr int team_size_compute_neigh = 4;
diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp
index cae0aea0e8..a3d8d11380 100644
--- a/src/KOKKOS/pair_sw_kokkos.cpp
+++ b/src/KOKKOS/pair_sw_kokkos.cpp
@@ -392,7 +392,11 @@ void PairSWKokkos<DeviceType>::coeff(int narg, char **arg)
 template<class DeviceType>
 void PairSWKokkos<DeviceType>::init_style()
 {
+  // there is no support for skipping threebody loops (yet)
+  bool tmp_threebody = skip_threebody_flag;
+  skip_threebody_flag = false;
   PairSW::init_style();
+  skip_threebody_flag = tmp_threebody;
 
   // adjust neighbor list request for KOKKOS
 
diff --git a/src/KSPACE/pair_coul_streitz.cpp b/src/KSPACE/pair_coul_streitz.cpp
index f388f4cc88..d0ad285f31 100644
--- a/src/KSPACE/pair_coul_streitz.cpp
+++ b/src/KSPACE/pair_coul_streitz.cpp
@@ -253,11 +253,11 @@ void PairCoulStreitz::setup_params()
     n = -1;
     for (m = 0; m < nparams; m++) {
       if (i == params[m].ielement) {
-        if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+        if (n >= 0) error->all(FLERR,"Potential file has duplicate entry for: {}", elements[i]);
         n = m;
       }
     }
-    if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+    if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {}", elements[i]);
     elem1param[i] = n;
   }
 
diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp
index b07f3e602d..ef34721389 100644
--- a/src/MANYBODY/pair_adp.cpp
+++ b/src/MANYBODY/pair_adp.cpp
@@ -558,14 +558,8 @@ void PairADP::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in ADP potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
-
-      //
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       values = reader.next_values(5);
       file->nrho = values.next_int();
diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index 90e43b7a6d..fa3f407fc1 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -66,7 +66,6 @@ PairAIREBO::PairAIREBO(LAMMPS *lmp)
   pgsize = oneatom = 0;
 
   nC = nH = nullptr;
-  map = nullptr;
   manybody_flag = 1;
   centroidstressflag = CENTROID_NOTAVAIL;
 
@@ -98,7 +97,6 @@ PairAIREBO::~PairAIREBO()
     memory->destroy(lj2);
     memory->destroy(lj3);
     memory->destroy(lj4);
-    delete[] map;
   }
 }
 
@@ -318,10 +316,10 @@ double PairAIREBO::init_one(int i, int j)
 
   } else {
 
-    lj1[ii][jj] = 48.0 * epsilon[ii][jj] * pow(sigma[ii][jj],12.0);
-    lj2[ii][jj] = 24.0 * epsilon[ii][jj] * pow(sigma[ii][jj],6.0);
-    lj3[ii][jj] = 4.0 * epsilon[ii][jj] * pow(sigma[ii][jj],12.0);
-    lj4[ii][jj] = 4.0 * epsilon[ii][jj] * pow(sigma[ii][jj],6.0);
+    lj1[ii][jj] = 48.0 * epsilon[ii][jj] * powint(sigma[ii][jj],12);
+    lj2[ii][jj] = 24.0 * epsilon[ii][jj] * powint(sigma[ii][jj],6);
+    lj3[ii][jj] = 4.0 * epsilon[ii][jj] * powint(sigma[ii][jj],12);
+    lj4[ii][jj] = 4.0 * epsilon[ii][jj] * powint(sigma[ii][jj],6);
   }
 
   cutghost[j][i] = cutghost[i][j];
@@ -3628,16 +3626,12 @@ void PairAIREBO::read_file(char *filename)
         }
       }
     } catch (TokenizerException &e) {
-      std::string msg = fmt::format("ERROR reading {} section in {} file\n"
-                                    "REASON: {}\n",
-                                    current_section, potential_name, e.what());
-      error->one(FLERR, msg);
+      error->one(FLERR, "reading {} section in {} file\nREASON: {}\n",
+                 current_section, potential_name, e.what());
+
     } catch (FileReaderException &fre) {
-      error->one(FLERR, fre.what());
-      std::string msg = fmt::format("ERROR reading {} section in {} file\n"
-                                    "REASON: {}\n",
+      error->one(FLERR, "reading {} section in {} file\nREASON: {}\n",
                                     current_section, potential_name, fre.what());
-      error->one(FLERR, msg);
     }
 
     // store read-in values in arrays
@@ -3848,32 +3842,6 @@ void PairAIREBO::read_file(char *filename)
 // generic Spline functions
 // ----------------------------------------------------------------------
 
-/* ----------------------------------------------------------------------
-   fifth order spline evaluation
-------------------------------------------------------------------------- */
-
-double PairAIREBO::Sp5th(double x, double coeffs[6], double *df)
-{
-  double f, d;
-  const double x2 = x*x;
-  const double x3 = x2*x;
-
-  f  = coeffs[0];
-  f += coeffs[1]*x;
-  d  = coeffs[1];
-  f += coeffs[2]*x2;
-  d += 2.0*coeffs[2]*x;
-  f += coeffs[3]*x3;
-  d += 3.0*coeffs[3]*x2;
-  f += coeffs[4]*x2*x2;
-  d += 4.0*coeffs[4]*x3;
-  f += coeffs[5]*x2*x3;
-  d += 5.0*coeffs[5]*x2*x2;
-
-  *df = d;
-  return f;
-}
-
 /* ----------------------------------------------------------------------
    bicubic spline evaluation
 ------------------------------------------------------------------------- */
@@ -4038,8 +4006,7 @@ def output_matrix(n, k, A):
    tricubic spline coefficient calculation
 ------------------------------------------------------------------------- */
 
-void PairAIREBO::Sptricubic_patch_adjust(double * dl, double wid, double lo,
-                                         char dir) {
+void PairAIREBO::Sptricubic_patch_adjust(double *dl, double wid, double lo, char dir) {
   int rowOuterL = 16, rowInnerL = 1, colL = 4;
   if (dir == 'R') {
     rowOuterL = 4;
@@ -4057,7 +4024,7 @@ void PairAIREBO::Sptricubic_patch_adjust(double * dl, double wid, double lo,
         double acc = 0;
         for (int k = col; k < 4; k++) {
           acc += dl[rowOuterL * rowOuter + rowInnerL * rowInner + colL * k]
-               * pow(wid, -k) * pow(-lo, k - col) * binomial[k] / binomial[col]
+               * powint(wid, -k) * powint(-lo, k - col) * binomial[k] / binomial[col]
                / binomial[k - col];
         }
         dl[rowOuterL * rowOuter + rowInnerL * rowInner + colL * col] = acc;
@@ -4162,8 +4129,7 @@ void PairAIREBO::Sptricubic_patch_coeffs(
    bicubic spline coefficient calculation
 ------------------------------------------------------------------------- */
 
-void PairAIREBO::Spbicubic_patch_adjust(double * dl, double wid, double lo,
-                                        char dir) {
+void PairAIREBO::Spbicubic_patch_adjust(double *dl, double wid, double lo, char dir) {
   int rowL = dir == 'R' ? 1 : 4;
   int colL = dir == 'L' ? 1 : 4;
   double binomial[5] = {1, 1, 2, 6};
@@ -4171,7 +4137,7 @@ void PairAIREBO::Spbicubic_patch_adjust(double * dl, double wid, double lo,
     for (int col = 0; col < 4; col++) {
       double acc = 0;
       for (int k = col; k < 4; k++) {
-        acc += dl[rowL * row + colL * k] * pow(wid, -k) * pow(-lo, k - col)
+        acc += dl[rowL * row + colL * k] * powint(wid, -k) * powint(-lo, k - col)
              * binomial[k] / binomial[col] / binomial[k - col];
       }
       dl[rowL * row + colL * col] = acc;
@@ -4495,6 +4461,6 @@ double PairAIREBO::memory_usage()
   for (int i = 0; i < comm->nthreads; i++)
     bytes += ipage[i].size();
 
-  bytes += (double)2*maxlocal * sizeof(double);
+  bytes += 2.0 * maxlocal * sizeof(double);
   return bytes;
 }
diff --git a/src/MANYBODY/pair_airebo.h b/src/MANYBODY/pair_airebo.h
index f0499e3788..67309ee833 100644
--- a/src/MANYBODY/pair_airebo.h
+++ b/src/MANYBODY/pair_airebo.h
@@ -40,8 +40,6 @@ class PairAIREBO : public Pair {
   enum { AIREBO, REBO_2, AIREBO_M };    // for telling class variants apart in shared code
 
  protected:
-  int *map;    // 0 (C), 1 (H), or -1 ("NULL") for each type
-
   int variant;
   int ljflag, torflag;    // 0/1 if LJ/Morse,torsion terms included
   int morseflag;          // 1 if Morse instead of LJ for non-bonded
@@ -110,7 +108,6 @@ class PairAIREBO : public Pair {
 
   void read_file(char *);
 
-  double Sp5th(double, double *, double *);
   double Spbicubic(double, double, double *, double *);
   double Sptricubic(double, double, double, double *, double *);
   void Sptricubic_patch_adjust(double *, double, double, char);
@@ -128,6 +125,33 @@ class PairAIREBO : public Pair {
   // added to header for inlining
   // ----------------------------------------------------------------------
 
+  /* ----------------------------------------------------------------------
+   fifth order spline evaluation using Horner's rule
+   ------------------------------------------------------------------------- */
+  double Sp5th(const double &x, const double coeffs[6], double *df) const
+  {
+    double f = coeffs[5] * x;
+    double d = 5.0 * coeffs[5] * x;
+    f += coeffs[4];
+    d += 4.0 * coeffs[4];
+    f *= x;
+    d *= x;
+    f += coeffs[3];
+    d += 3.0 * coeffs[3];
+    f *= x;
+    d *= x;
+    f += coeffs[2];
+    d += 2.0 * coeffs[2];
+    f *= x;
+    d *= x;
+    f += coeffs[1];
+    d += coeffs[1];
+    f *= x;
+    f += coeffs[0];
+    *df = d;
+    return f;
+  }
+
   /* ----------------------------------------------------------------------
      cutoff function Sprime
      return cutoff and dX = derivative
@@ -138,7 +162,7 @@ class PairAIREBO : public Pair {
   {
     double cutoff;
 
-    double t = (Xij - Xmin) / (Xmax - Xmin);
+    const double t = (Xij - Xmin) / (Xmax - Xmin);
     if (t <= 0.0) {
       cutoff = 1.0;
       dX = 0.0;
@@ -162,7 +186,7 @@ class PairAIREBO : public Pair {
   {
     double cutoff;
 
-    double t = (Xij - Xmin) / (Xmax - Xmin);
+    const double t = (Xij - Xmin) / (Xmax - Xmin);
     if (t <= 0.0) {
       cutoff = 1.0;
       dX = 0.0;
@@ -180,7 +204,6 @@ class PairAIREBO : public Pair {
 
   inline double kronecker(const int a, const int b) const { return (a == b) ? 1.0 : 0.0; };
 };
-
 }    // namespace LAMMPS_NS
 
 #endif
diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp
index 90e2d72512..ddaf378445 100644
--- a/src/MANYBODY/pair_comb.cpp
+++ b/src/MANYBODY/pair_comb.cpp
@@ -687,11 +687,13 @@ void PairComb::setup_params()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp
index 7c126bf8ab..e5ea235363 100644
--- a/src/MANYBODY/pair_comb3.cpp
+++ b/src/MANYBODY/pair_comb3.cpp
@@ -642,11 +642,13 @@ void PairComb3::setup_params()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_eam_alloy.cpp b/src/MANYBODY/pair_eam_alloy.cpp
index 48ea955be1..96f1728037 100644
--- a/src/MANYBODY/pair_eam_alloy.cpp
+++ b/src/MANYBODY/pair_eam_alloy.cpp
@@ -141,8 +141,6 @@ void PairEAMAlloy::read_file(char *filename)
       for (int i = 0; i < file->nelements; i++)
         file->elements[i] = utils::strdup(values.next_string());
 
-      //
-
       values = reader.next_values(5);
       file->nrho = values.next_int();
       file->drho = values.next_double();
diff --git a/src/MANYBODY/pair_eam_fs.cpp b/src/MANYBODY/pair_eam_fs.cpp
index b449b20f7e..01e25de75a 100644
--- a/src/MANYBODY/pair_eam_fs.cpp
+++ b/src/MANYBODY/pair_eam_fs.cpp
@@ -140,14 +140,8 @@ void PairEAMFS::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
-
-      //
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       if (he_flag) values = reader.next_values(6);
       else values = reader.next_values(5);
diff --git a/src/MANYBODY/pair_edip.cpp b/src/MANYBODY/pair_edip.cpp
index 8becba670b..87ccf9b18a 100644
--- a/src/MANYBODY/pair_edip.cpp
+++ b/src/MANYBODY/pair_edip.cpp
@@ -871,11 +871,15 @@ void PairEDIP::setup_params()
         n = -1;
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement && k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR, "Potential file has duplicate entry");
+            if (n >= 0)
+              error->all(FLERR, "Potential file has a duplicate entry for: {} {} {}", elements[i],
+                         elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR, "Potential file is missing an entry");
+        if (n < 0)
+          error->all(FLERR, "Potential file is missing an entry for: {} {} {}", elements[i],
+                     elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_edip_multi.cpp b/src/MANYBODY/pair_edip_multi.cpp
index 4710dcce0a..cb50426033 100644
--- a/src/MANYBODY/pair_edip_multi.cpp
+++ b/src/MANYBODY/pair_edip_multi.cpp
@@ -687,11 +687,13 @@ void PairEDIPMulti::setup()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_extep.cpp b/src/MANYBODY/pair_extep.cpp
index 7f6d266050..f8446e16eb 100644
--- a/src/MANYBODY/pair_extep.cpp
+++ b/src/MANYBODY/pair_extep.cpp
@@ -696,11 +696,13 @@ void PairExTeP::setup()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp
index 3e948880ca..ba315bdf70 100644
--- a/src/MANYBODY/pair_gw.cpp
+++ b/src/MANYBODY/pair_gw.cpp
@@ -427,11 +427,13 @@ void PairGW::setup_params()
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
             if (n >= 0)
-              error->all(FLERR,"Potential file has duplicate entry");
+              error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                         elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp
index d74c504aea..3b25ac00a3 100644
--- a/src/MANYBODY/pair_nb3b_harmonic.cpp
+++ b/src/MANYBODY/pair_nb3b_harmonic.cpp
@@ -314,11 +314,15 @@ void PairNb3bHarmonic::setup_params()
         n = -1;
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement && k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR, "Potential file has duplicate entry");
+            if (n >= 0)
+              error->all(FLERR, "Potential file has a duplicate entry for: {} {} {}", elements[i],
+                         elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR, "Potential file is missing an entry");
+        if (n < 0)
+          error->all(FLERR, "Potential file is missing an entry for: {} {} {}", elements[i],
+                     elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index 71cb1cf5bc..ce1f8193fd 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -14,6 +14,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Aidan Thompson (SNL)
+   Optimizations for two-body only: Jackson Elowitt (Univ. of Utah)
 ------------------------------------------------------------------------- */
 
 #include "pair_sw.h"
@@ -44,6 +45,7 @@ PairSW::PairSW(LAMMPS *lmp) : Pair(lmp)
   manybody_flag = 1;
   centroidstressflag = CENTROID_NOTAVAIL;
   unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
+  skip_threebody_flag = false;
 
   params = nullptr;
 
@@ -137,14 +139,18 @@ void PairSW::compute(int eflag, int vflag)
       }
 
       jtag = tag[j];
-      if (itag > jtag) {
-        if ((itag+jtag) % 2 == 0) continue;
-      } else if (itag < jtag) {
-        if ((itag+jtag) % 2 == 1) continue;
-      } else {
-        if (x[j][2] < ztmp) continue;
-        if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
-        if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
+
+      // only need to skip if we have a full neighbor list
+      if (!skip_threebody_flag) {
+        if (itag > jtag) {
+          if ((itag+jtag) % 2 == 0) continue;
+        } else if (itag < jtag) {
+          if ((itag+jtag) % 2 == 1) continue;
+        } else {
+          if (x[j][2] < ztmp) continue;
+          if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
+          if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
+        }
       }
 
       twobody(&params[ijparam],rsq,fpair,eflag,evdwl);
@@ -159,9 +165,11 @@ void PairSW::compute(int eflag, int vflag)
       if (evflag) ev_tally(i,j,nlocal,newton_pair,
                            evdwl,0.0,fpair,delx,dely,delz);
     }
-
-    jnumm1 = numshort - 1;
-
+    if (skip_threebody_flag) {
+        jnumm1 = 0;
+    } else {
+        jnumm1 = numshort - 1;
+    }
     for (jj = 0; jj < jnumm1; jj++) {
       j = neighshort[jj];
       jtype = map[type[j]];
@@ -229,9 +237,21 @@ void PairSW::allocate()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairSW::settings(int narg, char **/*arg*/)
+void PairSW::settings(int narg, char ** arg)
 {
-  if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+  // process optional keywords
+  int iarg = 0;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"threebody") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_style sw", error);
+      skip_threebody_flag = !utils::logical(FLERR,arg[iarg+1],false,lmp);
+      // without the threebody terms we don't need to enforce
+      // pair_coeff * * and can enable the single function.
+      one_coeff = skip_threebody_flag ? 0 : 1;
+      single_enable = skip_threebody_flag ? 1 : 0;
+      iarg += 2;
+    } else error->all(FLERR, "Illegal pair_style sw keyword: {}", arg[iarg]);
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -261,9 +281,12 @@ void PairSW::init_style()
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style Stillinger-Weber requires newton pair on");
 
-  // need a full neighbor list
+  // need a full neighbor list for full threebody calculation
 
-  neighbor->add_request(this, NeighConst::REQ_FULL);
+  if (skip_threebody_flag)
+    neighbor->add_request(this);
+  else
+    neighbor->add_request(this, NeighConst::REQ_FULL);
 }
 
 /* ----------------------------------------------------------------------
@@ -279,6 +302,19 @@ double PairSW::init_one(int i, int j)
 
 /* ---------------------------------------------------------------------- */
 
+double PairSW::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+                      double /*factor_coul*/, double /*factor_lj*/, double &fforce)
+{
+  int ijparam = elem3param[map[itype]][map[jtype]][map[jtype]];
+  double phisw = 0.0;
+  fforce = 0.0;
+
+  if (rsq < params[ijparam].cutsq) twobody(&params[ijparam],rsq,fforce,1,phisw);
+  return phisw;
+}
+
+/* ---------------------------------------------------------------------- */
+
 void PairSW::read_file(char *file)
 {
   memory->sfree(params);
@@ -291,6 +327,8 @@ void PairSW::read_file(char *file)
     PotentialFileReader reader(lmp, file, "sw", unit_convert_flag);
     char *line;
 
+    if (skip_threebody_flag) utils::logmesg(lmp, "  disabling sw potential three-body terms\n");
+
     // transparently convert units for supported conversions
 
     int unit_convert = reader.get_unit_convert();
@@ -355,6 +393,9 @@ void PairSW::read_file(char *file)
         params[nparams].epsilon *= conversion_factor;
       }
 
+      // turn off three-body term
+      if (skip_threebody_flag) params[nparams].lambda = 0;
+
       if (params[nparams].epsilon < 0.0 || params[nparams].sigma < 0.0 ||
           params[nparams].littlea < 0.0 || params[nparams].lambda < 0.0 ||
           params[nparams].gamma < 0.0 || params[nparams].biga < 0.0 ||
@@ -397,11 +438,13 @@ void PairSW::setup_params()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h
index 8bae7e5282..bcc7227554 100644
--- a/src/MANYBODY/pair_sw.h
+++ b/src/MANYBODY/pair_sw.h
@@ -32,6 +32,7 @@ class PairSW : public Pair {
   void coeff(int, char **) override;
   double init_one(int, int) override;
   void init_style() override;
+  double single(int, int, int, int, double, double, double, double &) override;
 
   static constexpr int NPARAMS_PER_LINE = 14;
 
@@ -48,10 +49,11 @@ class PairSW : public Pair {
   };
 
  protected:
-  double cutmax;      // max cutoff for all elements
-  Param *params;      // parameter set for an I-J-K interaction
-  int maxshort;       // size of short neighbor list array
-  int *neighshort;    // short neighbor list array
+  double cutmax;              // max cutoff for all elements
+  Param *params;              // parameter set for an I-J-K interaction
+  int maxshort;               // size of short neighbor list array
+  int *neighshort;            // short neighbor list array
+  int skip_threebody_flag;    // whether to run threebody loop
 
   void settings(int, char **) override;
   virtual void allocate();
diff --git a/src/MANYBODY/pair_sw_angle_table.cpp b/src/MANYBODY/pair_sw_angle_table.cpp
index d66a959d52..5b9339780f 100644
--- a/src/MANYBODY/pair_sw_angle_table.cpp
+++ b/src/MANYBODY/pair_sw_angle_table.cpp
@@ -751,3 +751,13 @@ void PairSWAngleTable::uf_lookup(ParamTable *pm, double x, double &u, double &f)
       pm->angtable->deltasq6;
   }
 }
+
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairSWAngleTable::settings(int narg, char **/*arg*/)
+{
+  if (narg != 0) error->all(FLERR,"Illegal pair_style sw/angle/table command");
+}
diff --git a/src/MANYBODY/pair_sw_angle_table.h b/src/MANYBODY/pair_sw_angle_table.h
index 6257d18283..e8ff8f82cd 100644
--- a/src/MANYBODY/pair_sw_angle_table.h
+++ b/src/MANYBODY/pair_sw_angle_table.h
@@ -69,6 +69,7 @@ class PairSWAngleTable : public PairSW {
   void spline(double *, double *, int, double, double, double *);
   double splint(double *, double *, double *, int, double);
   void uf_lookup(ParamTable *, double, double &, double &);
+  void settings(int, char **) override;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/MANYBODY/pair_sw_mod.cpp b/src/MANYBODY/pair_sw_mod.cpp
index ce24952fc7..e6d17b0733 100644
--- a/src/MANYBODY/pair_sw_mod.cpp
+++ b/src/MANYBODY/pair_sw_mod.cpp
@@ -41,21 +41,18 @@ PairSWMOD::PairSWMOD(LAMMPS *lmp) : PairSW(lmp)
 
 void PairSWMOD::settings(int narg, char **arg)
 {
-  // process optional keywords
-
+  // process optional keywords (and not (yet) optional keywords from parent class).
   int iarg = 0;
-
   while (iarg < narg) {
     if (strcmp(arg[iarg],"maxdelcs") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style command");
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "pair_style sw/mod", error);
       delta1 = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       delta2 = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       iarg += 3;
       if ((delta1 < 0.0) || (delta1 > 1.0) || (delta2 < 0.0) || (delta2 > 1.0) || (delta1 > delta2))
-        error->all(FLERR,"Illegal values for maxdelcs keyword");
-    } else error->all(FLERR,"Illegal pair_style command");
+        error->all(FLERR, "Out of range value(s) for pair style sw/mod maxdelcs keyword");
+    } else error->all(FLERR, "Illegal pair_style sw/mod keyword: {}", arg[iarg]);
   }
-  PairSW::settings(narg-iarg,arg+iarg);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp
index 37ea0bfebf..8b4a51ae95 100644
--- a/src/MANYBODY/pair_tersoff.cpp
+++ b/src/MANYBODY/pair_tersoff.cpp
@@ -543,11 +543,13 @@ void PairTersoff::setup_params()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp
index bc34edfb75..f2edf81ba5 100644
--- a/src/MANYBODY/pair_tersoff_mod.cpp
+++ b/src/MANYBODY/pair_tersoff_mod.cpp
@@ -177,11 +177,13 @@ void PairTersoffMOD::setup_params()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_tersoff_table.cpp b/src/MANYBODY/pair_tersoff_table.cpp
index dee1fd3237..421d2c1e14 100644
--- a/src/MANYBODY/pair_tersoff_table.cpp
+++ b/src/MANYBODY/pair_tersoff_table.cpp
@@ -896,11 +896,13 @@ void PairTersoffTable::setup_params()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_threebody_table.cpp b/src/MANYBODY/pair_threebody_table.cpp
index 2f4bc83f5a..044f69a8da 100644
--- a/src/MANYBODY/pair_threebody_table.cpp
+++ b/src/MANYBODY/pair_threebody_table.cpp
@@ -403,11 +403,15 @@ void PairThreebodyTable::setup_params()
         n = -1;
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement && k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR, "Potential file has duplicate entry");
+            if (n >= 0)
+              error->all(FLERR, "Potential file has a duplicate entry for: {} {} {}", elements[i],
+                         elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR, "Potential file is missing an entry");
+        if (n < 0)
+          error->all(FLERR, "Potential file is missing an entry for: {} {} {}", elements[i],
+                     elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp
index 6ce6c6f59a..30855fa6da 100644
--- a/src/MANYBODY/pair_vashishta.cpp
+++ b/src/MANYBODY/pair_vashishta.cpp
@@ -410,11 +410,13 @@ void PairVashishta::setup_params()
         for (m = 0; m < nparams; m++) {
           if (i == params[m].ielement && j == params[m].jelement &&
               k == params[m].kelement) {
-            if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+            if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {} {} {}",
+                                   elements[i], elements[j], elements[k]);
             n = m;
           }
         }
-        if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+        if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {} {} {}",
+                              elements[i], elements[j], elements[k]);
         elem3param[i][j][k] = n;
       }
 
diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h
index afc9df6cc6..6fdb6a3a20 100644
--- a/src/MC/fix_bond_break.h
+++ b/src/MC/fix_bond_break.h
@@ -25,6 +25,7 @@ FixStyle(bond/break,FixBondBreak);
 namespace LAMMPS_NS {
 
 class FixBondBreak : public Fix {
+  friend class FixSRPREACT;
  public:
   FixBondBreak(class LAMMPS *, int, char **);
   ~FixBondBreak() override;
diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h
index 929e656722..469394af32 100644
--- a/src/MC/fix_bond_create.h
+++ b/src/MC/fix_bond_create.h
@@ -25,6 +25,7 @@ FixStyle(bond/create,FixBondCreate);
 namespace LAMMPS_NS {
 
 class FixBondCreate : public Fix {
+  friend class FixSRPREACT;
  public:
   FixBondCreate(class LAMMPS *, int, char **);
   ~FixBondCreate() override;
diff --git a/src/MDI/fix_mdi_aimd.cpp b/src/MDI/fix_mdi_aimd.cpp
deleted file mode 100644
index c878d183d3..0000000000
--- a/src/MDI/fix_mdi_aimd.cpp
+++ /dev/null
@@ -1,379 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/ Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "fix_mdi_aimd.h"
-#include "atom.h"
-#include "comm.h"
-#include "domain.h"
-#include "error.h"
-#include "force.h"
-#include "memory.h"
-#include "update.h"
-
-using namespace LAMMPS_NS;
-using namespace FixConst;
-
-enum { NATIVE, REAL, METAL };    // LAMMPS units which MDI supports
-
-/* ---------------------------------------------------------------------- */
-
-FixMDIAimd::FixMDIAimd(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
-{
-  if (narg != 3) error->all(FLERR, "Illegal fix mdi/aimd command");
-
-  scalar_flag = 1;
-  global_freq = 1;
-  extscalar = 1;
-  energy_global_flag = 1;
-  virial_global_flag = 1;
-  thermo_energy = thermo_virial = 1;
-
-  // check requirements for LAMMPS to work with MDI as an engine
-
-  if (atom->tag_enable == 0) error->all(FLERR, "Cannot use MDI engine without atom IDs");
-
-  if (atom->natoms && atom->tag_consecutive() == 0)
-    error->all(FLERR, "MDI engine requires consecutive atom IDs");
-
-  // confirm LAMMPS is being run as a driver
-
-  int role;
-  MDI_Get_role(&role);
-  if (role != MDI_DRIVER)
-    error->all(FLERR, "Must invoke LAMMPS as an MDI driver to use fix mdi/aimd");
-
-  // mdicomm will be one-time initialized in init()
-  // cannot be done here for a plugin library, b/c mdi plugin command is later
-
-  mdicomm = MDI_COMM_NULL;
-
-  // storage for all atoms
-
-  buf3 = buf3all = nullptr;
-  maxbuf = 0;
-
-  // set unit conversion factors
-
-  if (strcmp(update->unit_style, "real") == 0)
-    lmpunits = REAL;
-  else if (strcmp(update->unit_style, "metal") == 0)
-    lmpunits = METAL;
-  else
-    lmpunits = NATIVE;
-
-  unit_conversions();
-
-  nprocs = comm->nprocs;
-}
-
-/* ---------------------------------------------------------------------- */
-
-FixMDIAimd::~FixMDIAimd()
-{
-  // send exit command to engine if it is a stand-alone code
-  // for plugin, this happens in MDIPlugin::plugin_wrapper()
-
-  if (!plugin) {
-    int ierr = MDI_Send_command("EXIT", mdicomm);
-    if (ierr) error->all(FLERR, "MDI: EXIT command");
-  }
-
-  // clean up
-
-  memory->destroy(buf3);
-  memory->destroy(buf3all);
-}
-
-/* ---------------------------------------------------------------------- */
-
-int FixMDIAimd::setmask()
-{
-  int mask = 0;
-  mask |= PRE_REVERSE;
-  mask |= POST_FORCE;
-  mask |= MIN_POST_FORCE;
-  return mask;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixMDIAimd::init()
-{
-  if (mdicomm != MDI_COMM_NULL) return;
-
-  // one-time auto-detect whether engine is stand-alone code or plugin library
-  // also initializes mdicomm
-  // plugin = 0/1 for engine = stand-alone code vs plugin library
-
-  MDI_Get_communicator(&mdicomm, 0);
-
-  if (mdicomm == MDI_COMM_NULL) {
-    plugin = 0;
-    MDI_Accept_communicator(&mdicomm);
-    if (mdicomm == MDI_COMM_NULL) error->all(FLERR, "MDI unable to connect to stand-alone engine");
-  } else {
-    plugin = 1;
-    int method;
-    MDI_Get_method(&method, mdicomm);
-    if (method != MDI_PLUGIN) error->all(FLERR, "MDI internal error for plugin engine");
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixMDIAimd::setup(int vflag)
-{
-  post_force(vflag);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixMDIAimd::setup_pre_reverse(int eflag, int vflag)
-{
-  pre_reverse(eflag, vflag);
-}
-
-/* ----------------------------------------------------------------------
-   store eflag, so can use it in post_force to request energy
-------------------------------------------------------------------------- */
-
-void FixMDIAimd::pre_reverse(int eflag, int /*vflag*/)
-{
-  eflag_caller = eflag;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixMDIAimd::post_force(int vflag)
-{
-  int ilocal, ierr;
-  double cell[9];
-
-  int eflag = eflag_caller;
-  ev_init(eflag, vflag);
-
-  // if simulation box dynamically changes, send current box to MDI engine
-
-  if (domain->box_change_size || domain->box_change_shape) {
-    ierr = MDI_Send_command(">CELL_DISPL", mdicomm);
-    if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command");
-    cell[0] = domain->boxlo[0] * lmp2mdi_length;
-    cell[1] = domain->boxlo[1] * lmp2mdi_length;
-    cell[2] = domain->boxlo[2] * lmp2mdi_length;
-    ierr = MDI_Send(cell, 3, MDI_DOUBLE, mdicomm);
-    if (ierr) error->all(FLERR, "MDI: >CELL_DISPL data");
-
-    ierr = MDI_Send_command(">CELL", mdicomm);
-    if (ierr) error->all(FLERR, "MDI: >CELL command");
-    cell[0] = domain->boxhi[0] - domain->boxlo[0];
-    cell[1] = 0.0;
-    cell[2] = 0.0;
-    cell[3] = domain->xy;
-    cell[4] = domain->boxhi[1] - domain->boxlo[1];
-    cell[5] = 0.0;
-    cell[6] = domain->xz;
-    cell[7] = domain->yz;
-    cell[8] = domain->boxhi[2] - domain->boxlo[2];
-    ierr = MDI_Send(cell, 9, MDI_DOUBLE, mdicomm);
-    if (ierr) error->all(FLERR, "MDI: >CELL data");
-  }
-
-  // gather all coords, ordered by atomID
-
-  reallocate();
-  memset(buf3, 0, 3 * atom->natoms * sizeof(double));
-
-  double **x = atom->x;
-  tagint *tag = atom->tag;
-  int nlocal = atom->nlocal;
-
-  for (int i = 0; i < nlocal; i++) {
-    ilocal = static_cast<int>(tag[i]) - 1;
-    buf3[3 * ilocal + 0] = x[i][0] * lmp2mdi_length;
-    buf3[3 * ilocal + 1] = x[i][1] * lmp2mdi_length;
-    buf3[3 * ilocal + 2] = x[i][2] * lmp2mdi_length;
-  }
-
-  MPI_Reduce(buf3, buf3all, 3 * atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world);
-
-  // send current coords to MDI engine
-
-  ierr = MDI_Send_command(">COORDS", mdicomm);
-  if (ierr) error->all(FLERR, "MDI: >COORDS command");
-  ierr = MDI_Send(buf3all, 3 * atom->natoms, MDI_DOUBLE, mdicomm);
-  if (ierr) error->all(FLERR, "MDI: >COORDS data");
-
-  // request forces from MDI engine
-  // this triggers engine to evaluate forces,energy,stress for current system
-
-  ierr = MDI_Send_command("<FORCES", mdicomm);
-  if (ierr) error->all(FLERR, "MDI: <FORCES command");
-  ierr = MDI_Recv(buf3, 3 * atom->natoms, MDI_DOUBLE, mdicomm);
-  if (ierr) error->all(FLERR, "MDI: <FORCES data");
-  MPI_Bcast(buf3, 3 * atom->natoms, MPI_DOUBLE, 0, world);
-
-  // add forces to owned atoms
-  // use atomID to index into ordered buf3
-
-  double **f = atom->f;
-
-  for (int i = 0; i < nlocal; i++) {
-    ilocal = static_cast<int>(tag[i]) - 1;
-    f[i][0] += buf3[3 * ilocal + 0] * mdi2lmp_force;
-    f[i][1] += buf3[3 * ilocal + 1] * mdi2lmp_force;
-    f[i][2] += buf3[3 * ilocal + 2] * mdi2lmp_force;
-  }
-
-  // optionally request potential energy from MDI engine
-
-  if (eflag_global) {
-    ierr = MDI_Send_command("<PE", mdicomm);
-    if (ierr) error->all(FLERR, "MDI: <PE command");
-    ierr = MDI_Recv(&engine_energy, 1, MDI_DOUBLE, mdicomm);
-    if (ierr) error->all(FLERR, "MDI: <PE data");
-    MPI_Bcast(&engine_energy, 1, MPI_DOUBLE, 0, world);
-    engine_energy *= mdi2lmp_energy;
-  }
-
-  // optionally request pressure tensor from MDI engine, convert to virial
-  // divide by nprocs so each proc stores a portion
-
-  if (vflag_global) {
-    double ptensor[6];
-    ierr = MDI_Send_command("<STRESS", mdicomm);
-    if (ierr) error->all(FLERR, "MDI: <STRESS command");
-    ierr = MDI_Recv(ptensor, 6, MDI_DOUBLE, mdicomm);
-    if (ierr) error->all(FLERR, "MDI: <STRESS data");
-    MPI_Bcast(ptensor, 6, MPI_DOUBLE, 0, world);
-
-    double volume = domain->xprd * domain->yprd * domain->zprd;
-    for (int i = 0; i < 6; i++) {
-      ptensor[i] *= mdi2lmp_pressure;
-      virial[i] = ptensor[i] * volume / force->nktv2p / nprocs;
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixMDIAimd::min_post_force(int vflag)
-{
-  post_force(vflag);
-}
-
-/* ----------------------------------------------------------------------
-   energy from MDI engine
-------------------------------------------------------------------------- */
-
-double FixMDIAimd::compute_scalar()
-{
-  return engine_energy;
-}
-
-/* ----------------------------------------------------------------------
-   reallocate storage for all atoms if necessary
-------------------------------------------------------------------------- */
-
-void FixMDIAimd::reallocate()
-{
-  if (atom->natoms <= maxbuf) return;
-
-  if (3 * atom->natoms > MAXSMALLINT)
-    error->all(FLERR, "Natoms too large to use with fix mdi/aimd");
-
-  maxbuf = atom->natoms;
-
-  memory->destroy(buf3);
-  memory->destroy(buf3all);
-
-  memory->create(buf3, 3 * maxbuf, "mdi:buf3");
-  memory->create(buf3all, 3 * maxbuf, "mdi:buf3all");
-}
-
-/* ----------------------------------------------------------------------
-   MDI to/from LAMMPS conversion factors
-------------------------------------------------------------------------- */
-
-void FixMDIAimd::unit_conversions()
-{
-  double angstrom_to_bohr, kelvin_to_hartree, ev_to_hartree, second_to_aut;
-
-  MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr);
-  MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree);
-  MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree);
-  MDI_Conversion_Factor("second", "atomic_unit_of_time", &second_to_aut);
-
-  // length units
-
-  mdi2lmp_length = 1.0;
-  lmp2mdi_length = 1.0;
-
-  if (lmpunits == REAL || lmpunits == METAL) {
-    lmp2mdi_length = angstrom_to_bohr;
-    mdi2lmp_length = 1.0 / angstrom_to_bohr;
-  }
-
-  // energy units
-
-  mdi2lmp_energy = 1.0;
-  lmp2mdi_energy = 1.0;
-
-  if (lmpunits == REAL) {
-    lmp2mdi_energy = kelvin_to_hartree / force->boltz;
-    mdi2lmp_energy = force->boltz / kelvin_to_hartree;
-  } else if (lmpunits == METAL) {
-    lmp2mdi_energy = ev_to_hartree;
-    mdi2lmp_energy = 1.0 / ev_to_hartree;
-  }
-
-  // force units = energy/length
-
-  mdi2lmp_force = 1.0;
-  lmp2mdi_force = 1.0;
-
-  if (lmpunits == REAL) {
-    lmp2mdi_force = (kelvin_to_hartree / force->boltz) / angstrom_to_bohr;
-    mdi2lmp_force = 1.0 / lmp2mdi_force;
-  } else if (lmpunits == METAL) {
-    lmp2mdi_force = ev_to_hartree / angstrom_to_bohr;
-    mdi2lmp_force = angstrom_to_bohr / ev_to_hartree;
-  }
-
-  // pressure or stress units = force/area = energy/volume
-
-  mdi2lmp_pressure = 1.0;
-  lmp2mdi_pressure = 1.0;
-
-  if (lmpunits == REAL) {
-    lmp2mdi_pressure = (kelvin_to_hartree / force->boltz) /
-        (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr) / force->nktv2p;
-    mdi2lmp_pressure = 1.0 / lmp2mdi_pressure;
-  } else if (lmpunits == METAL) {
-    lmp2mdi_pressure =
-        ev_to_hartree / (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr) / force->nktv2p;
-    mdi2lmp_pressure = 1.0 / lmp2mdi_pressure;
-  }
-
-  // velocity units = distance/time
-
-  mdi2lmp_velocity = 1.0;
-  lmp2mdi_velocity = 1.0;
-
-  if (lmpunits == REAL) {
-    lmp2mdi_velocity = angstrom_to_bohr / (1.0e-15 * second_to_aut);
-    mdi2lmp_velocity = 1.0 / lmp2mdi_velocity;
-  } else if (lmpunits == METAL) {
-    lmp2mdi_velocity = angstrom_to_bohr / (1.0e-12 * second_to_aut);
-    mdi2lmp_velocity = 1.0 / lmp2mdi_velocity;
-  }
-}
diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp
new file mode 100644
index 0000000000..12bd6938aa
--- /dev/null
+++ b/src/MDI/fix_mdi_qm.cpp
@@ -0,0 +1,625 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/ Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_mdi_qm.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "update.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+enum { NATIVE, REAL, METAL };    // LAMMPS units which MDI supports
+
+#define MAXELEMENT 103           // used elsewhere in MDI package
+
+/* ---------------------------------------------------------------------- */
+
+FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
+{
+  // check requirements for LAMMPS to work with MDI as an engine
+
+  if (atom->tag_enable == 0)
+    error->all(FLERR, "Cannot use MDI engine without atom IDs");
+  if (atom->natoms && atom->tag_consecutive() == 0)
+    error->all(FLERR, "MDI engine requires consecutive atom IDs");
+
+  // confirm LAMMPS is being run as a driver
+
+  int role;
+  MDI_Get_role(&role);
+  if (role != MDI_DRIVER)
+    error->all(FLERR, "Must invoke LAMMPS as an MDI driver to use fix mdi/qm");
+
+  // optional args
+
+  virialflag = 0;
+  addflag = 1;
+  every = 1;
+  connectflag = 1;
+  elements = nullptr;
+
+  int iarg = 3;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"virial") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
+      if (strcmp(arg[iarg+1],"yes") == 0) virialflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) virialflag = 0;
+      else error->all(FLERR,"Illegal fix mdi/qm command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"add") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
+      if (strcmp(arg[iarg+1],"yes") == 0) addflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) addflag = 0;
+      else error->all(FLERR,"Illegal fix mdi/qm command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"every") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
+      every = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      if (every <= 0) error->all(FLERR,"Illegal fix mdi/qm command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"connect") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
+      if (strcmp(arg[iarg+1],"yes") == 0) connectflag = 1;
+      else if (strcmp(arg[iarg+1],"no") == 0) connectflag = 0;
+      else error->all(FLERR,"Illegal fix mdi/qm command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"elements") == 0) {
+      int ntypes = atom->ntypes;
+      if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
+      delete [] elements;
+      elements = new int[ntypes+1];
+      for (int i = 1; i <= ntypes; i++) {
+        elements[i] = utils::inumeric(FLERR,arg[iarg+i],false,lmp);
+        if (elements[i] < 1 || elements[i] > MAXELEMENT)
+          error->all(FLERR,"Illegal fix mdi/qm command");
+      }
+      iarg += ntypes+1;
+    } else error->all(FLERR,"Illegal fix mdi/qm command");
+  }
+
+  // fix output settings are based on optional keywords
+
+  scalar_flag = 1;
+  global_freq = every;
+  extscalar = 1;
+
+  peratom_flag = 1;
+  size_peratom_cols = 3;
+  peratom_freq = every;
+  extvector = 0;
+
+  if (virialflag) {
+    vector_flag = 1;
+    size_vector = 6;
+  }
+
+  if (addflag) {
+    energy_global_flag = 1;
+    virial_global_flag = 1;
+    thermo_energy = thermo_virial = 1;
+  }
+
+  // mdicomm will be initialized in init()
+  // cannot do here for a plugin library, b/c mdi plugin command comes later
+
+  mdicomm = MDI_COMM_NULL;
+
+  // peratom storage, both for nlocal and global natoms
+
+  fqm = nullptr;
+  maxlocal = 0;
+
+  ibuf1 = ibuf1all = nullptr;
+  buf3 = buf3all = nullptr;
+  maxbuf = 0;
+
+  // set unit conversion factors
+
+  if (strcmp(update->unit_style, "real") == 0)
+    lmpunits = REAL;
+  else if (strcmp(update->unit_style, "metal") == 0)
+    lmpunits = METAL;
+  else
+    lmpunits = NATIVE;
+
+  unit_conversions();
+
+  nprocs = comm->nprocs;
+
+  // initialize outputs
+
+  qm_energy = 0.0;
+  if (virialflag) {
+    for (int i = 0; i < 6; i++) {
+      qm_virial[i] = 0.0;
+      virial[i] = 0.0;
+    }
+    sumflag = 0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixMDIQM::~FixMDIQM()
+{
+  // send exit command to stand-alone engine code
+  // for connnectflag = 0, this is done via "mdi exit" command
+  // for plugin, this is done in MDIPlugin::plugin_wrapper()
+
+  if (mdicomm != MDI_COMM_NULL && connectflag && !plugin) {
+    int ierr = MDI_Send_command("EXIT", mdicomm);
+    if (ierr) error->all(FLERR, "MDI: EXIT command");
+  }
+
+  // clean up
+
+  delete[] elements;
+
+  memory->destroy(fqm);
+
+  memory->destroy(ibuf1);
+  memory->destroy(ibuf1all);
+  memory->destroy(buf3);
+  memory->destroy(buf3all);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixMDIQM::setmask()
+{
+  int mask = 0;
+  mask |= PRE_REVERSE;
+  mask |= POST_FORCE;
+  mask |= MIN_POST_FORCE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMDIQM::init()
+{
+  // set local mdicomm one-time only
+  // also set plugin = 0/1 for engine = stand-alone code vs plugin library
+
+  if (mdicomm == MDI_COMM_NULL) {
+
+    // this fix makes one-time connection to engine
+
+    if (connectflag) {
+
+      // if MDI's mdicomm not set, need to Accept_comm() with stand-alone engine
+      // othewise are already connected to plugin engine
+
+      MDI_Get_communicator(&mdicomm, 0);
+
+      if (mdicomm == MDI_COMM_NULL) {
+        plugin = 0;
+        MDI_Accept_communicator(&mdicomm);
+        if (mdicomm == MDI_COMM_NULL)
+          error->all(FLERR, "MDI unable to connect to stand-alone engine");
+
+      } else {
+        plugin = 1;
+        int method;
+        MDI_Get_method(&method, mdicomm);
+        if (method != MDI_PLUGIN)
+          error->all(FLERR, "MDI internal error for plugin engine");
+      }
+
+    // connection should have been already made by "mdi connect" command
+    // only works for stand-alone engines
+
+    } else {
+      plugin = 0;
+
+      if (lmp->mdicomm == nullptr)
+        error->all(FLERR,"Fix mdi/qm is not connected to engine via mdi connect");
+
+      int nbytes = sizeof(MDI_Comm);
+      char *ptrcomm = (char *) lmp->mdicomm;
+      memcpy(&mdicomm,ptrcomm,nbytes);
+    }
+  }
+
+  // send natoms, atom types or elements, and simulation box to engine
+  // this will trigger setup of a new system
+  // subsequent calls in post_force() will be for same system until new init()
+
+  reallocate();
+
+  int natoms_exists;
+  int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &natoms_exists);
+  if (ierr) error->all(FLERR, "MDI: >NATOMS command check");
+  if ( natoms_exists ) {
+
+    ierr = MDI_Send_command(">NATOMS", mdicomm);
+    if (ierr) error->all(FLERR, "MDI: >NATOMS command");
+    int n = static_cast<int> (atom->natoms);
+    ierr = MDI_Send(&n, 1, MDI_INT, mdicomm);
+    if (ierr) error->all(FLERR, "MDI: >NATOMS data");
+
+  } else { // confirm that the engine's NATOMS is correct
+
+    ierr = MDI_Send_command("<NATOMS", mdicomm);
+    if (ierr) error->all(FLERR, "MDI: <NATOMS command");
+    int n;
+    ierr = MDI_Recv(&n, 1, MDI_INT, mdicomm);
+    if (ierr) error->all(FLERR, "MDI: <NATOMS data");
+    if ( n != atom->natoms ) error->all(FLERR, "MDI: Engine has the wrong number of atoms, and does not support the >NATOMS command.");
+
+  }
+
+  int elements_exists;
+  int types_exists;
+  ierr = MDI_Check_command_exists("@DEFAULT", ">ELEMENTS", mdicomm, &elements_exists);
+  if (ierr) error->all(FLERR, "MDI: >ELEMENTS command check");
+  ierr = MDI_Check_command_exists("@DEFAULT", ">TYPES", mdicomm, &types_exists);
+  if (ierr) error->all(FLERR, "MDI: >TYPES command check");
+  if ( elements && elements_exists ) {
+      send_elements();
+  } else if ( types_exists ) {
+      send_types();
+  }
+  send_box();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMDIQM::setup(int vflag)
+{
+  post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMDIQM::post_force(int vflag)
+{
+  int index, ierr;
+
+  // skip if timestep is not a multiple of every
+
+  if (update->ntimestep % every) return;
+
+  // reallocate peratom storage if necessary, both natoms and nlocal
+
+  reallocate();
+
+  // if simulation box dynamically changes, send current box to MDI engine
+
+  if (domain->box_change_size || domain->box_change_shape)
+    send_box();
+
+  // gather all coords, ordered by atomID
+
+  memset(buf3, 0, 3 * atom->natoms * sizeof(double));
+
+  double **x = atom->x;
+  tagint *tag = atom->tag;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++) {
+    index = static_cast<int>(tag[i]) - 1;
+    buf3[3 * index + 0] = x[i][0] * lmp2mdi_length;
+    buf3[3 * index + 1] = x[i][1] * lmp2mdi_length;
+    buf3[3 * index + 2] = x[i][2] * lmp2mdi_length;
+  }
+
+  int n = static_cast<int> (atom->natoms);
+  MPI_Reduce(buf3, buf3all, 3 * n, MPI_DOUBLE, MPI_SUM, 0, world);
+
+  // send current coords to MDI engine
+
+  ierr = MDI_Send_command(">COORDS", mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >COORDS command");
+  ierr = MDI_Send(buf3all, 3 * atom->natoms, MDI_DOUBLE, mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >COORDS data");
+
+  // request potential energy from MDI engine
+  // this triggers engine to perform QM calculation
+  // qm_energy = fix output for global QM energy
+
+  ierr = MDI_Send_command("<PE", mdicomm);
+  if (ierr) error->all(FLERR, "MDI: <PE command");
+  ierr = MDI_Recv(&qm_energy, 1, MDI_DOUBLE, mdicomm);
+  if (ierr) error->all(FLERR, "MDI: <PE data");
+  MPI_Bcast(&qm_energy, 1, MPI_DOUBLE, 0, world);
+  qm_energy *= mdi2lmp_energy;
+
+  // request forces from MDI engine
+
+  ierr = MDI_Send_command("<FORCES", mdicomm);
+  if (ierr) error->all(FLERR, "MDI: <FORCES command");
+  ierr = MDI_Recv(buf3, 3 * atom->natoms, MDI_DOUBLE, mdicomm);
+  if (ierr) error->all(FLERR, "MDI: <FORCES data");
+  MPI_Bcast(buf3, 3 * n, MPI_DOUBLE, 0, world);
+
+  // fqm = fix output for peratom QM forces
+  // use atomID of local atoms to index into ordered buf3
+
+  for (int i = 0; i < nlocal; i++) {
+    index = static_cast<int>(tag[i]) - 1;
+    fqm[i][0] = buf3[3 * index + 0] * mdi2lmp_force;
+    fqm[i][1] = buf3[3 * index + 1] * mdi2lmp_force;
+    fqm[i][2] = buf3[3 * index + 2] * mdi2lmp_force;
+  }
+
+
+  // optionally add forces to owned atoms
+  // use atomID of local atoms to index into ordered buf3
+
+  if (addflag) {
+    double **f = atom->f;
+    for (int i = 0; i < nlocal; i++) {
+      index = static_cast<int>(tag[i]) - 1;
+      f[i][0] += buf3[3 * index + 0] * mdi2lmp_force;
+      f[i][1] += buf3[3 * index + 1] * mdi2lmp_force;
+      f[i][2] += buf3[3 * index + 2] * mdi2lmp_force;
+    }
+  }
+
+  // optionally request stress tensor from MDI engine, convert to virial
+  // qm_virial = fix output for global QM virial
+
+  if (virialflag) {
+    ierr = MDI_Send_command("<STRESS", mdicomm);
+    if (ierr) error->all(FLERR, "MDI: <STRESS command");
+    ierr = MDI_Recv(qm_virial, 9, MDI_DOUBLE, mdicomm);
+    if (ierr) error->all(FLERR, "MDI: <STRESS data");
+    MPI_Bcast(qm_virial, 9, MPI_DOUBLE, 0, world);
+
+    qm_virial_symmetric[0] = qm_virial[0] * mdi2lmp_pressure;
+    qm_virial_symmetric[1] = qm_virial[4] * mdi2lmp_pressure;
+    qm_virial_symmetric[2] = qm_virial[8] * mdi2lmp_pressure;
+    qm_virial_symmetric[3] = 0.5*(qm_virial[1]+qm_virial[3]) * mdi2lmp_pressure;
+    qm_virial_symmetric[4] = 0.5*(qm_virial[2]+qm_virial[6]) * mdi2lmp_pressure;
+    qm_virial_symmetric[5] = 0.5*(qm_virial[5]+qm_virial[7]) * mdi2lmp_pressure;
+  }
+
+  // optionally set fix->virial
+  //   multiply by volume to make it extensive
+  //   divide by nprocs so each proc stores a portion
+  // this is b/c ComputePressure expects that as input from a fix
+  //   it will do an MPI_Allreduce and divide by volume
+
+  if (virialflag && addflag) {
+    double volume;
+    if (domain->dimension == 2)
+      volume = domain->xprd * domain->yprd;
+    else if (domain->dimension == 3)
+      volume = domain->xprd * domain->yprd * domain->zprd;
+    for (int i = 0; i < 6; i++)
+      virial[i] = qm_virial_symmetric[i]*volume/nprocs;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixMDIQM::min_post_force(int vflag)
+{
+  post_force(vflag);
+}
+
+/* ----------------------------------------------------------------------
+   energy from MDI engine
+------------------------------------------------------------------------- */
+
+double FixMDIQM::compute_scalar()
+{
+  return qm_energy;
+}
+
+/* ----------------------------------------------------------------------
+   virial from MDI engine
+------------------------------------------------------------------------- */
+
+double FixMDIQM::compute_vector(int n)
+{
+  return qm_virial_symmetric[n];
+}
+
+/* ----------------------------------------------------------------------
+   reallocate storage for local and global and atoms if needed
+------------------------------------------------------------------------- */
+
+void FixMDIQM::reallocate()
+{
+  if (atom->nlocal > maxlocal) {
+    maxlocal = atom->nmax;
+    memory->destroy(fqm);
+    memory->create(fqm, maxlocal, 3, "mdi:fqm");
+    array_atom = fqm;
+  }
+
+  if (atom->natoms > maxbuf) {
+    bigint nsize = atom->natoms * 3;
+    if (nsize > MAXSMALLINT)
+      error->all(FLERR, "Natoms too large to use with fix mdi/qm");
+
+    maxbuf = static_cast<int> (atom->natoms);
+    memory->destroy(ibuf1);
+    memory->destroy(buf3);
+    memory->destroy(buf3all);
+    memory->create(ibuf1, maxbuf, "mdi:ibuf1");
+    memory->create(ibuf1all, maxbuf, "mdi:ibuf1all");
+    memory->create(buf3, 3 * maxbuf, "mdi:buf3");
+    memory->create(buf3all, 3 * maxbuf, "mdi:buf3all");
+  }
+}
+
+/* ----------------------------------------------------------------------
+   send LAMMPS atom types to MDI engine
+------------------------------------------------------------------------- */
+
+void FixMDIQM::send_types()
+{
+  int n = static_cast<int> (atom->natoms);
+  memset(ibuf1, 0, n * sizeof(int));
+
+  // use local atomID to index into ordered ibuf1
+
+  tagint *tag = atom->tag;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+
+  int index;
+  for (int i = 0; i < nlocal; i++) {
+    index = static_cast<int>(tag[i]) - 1;
+    ibuf1[index] = type[i];
+  }
+
+  MPI_Reduce(ibuf1, ibuf1all, n, MPI_INT, MPI_SUM, 0, world);
+
+  int ierr = MDI_Send_command(">TYPES", mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >TYPES command");
+  ierr = MDI_Send(ibuf1all, n, MDI_INT, mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >TYPES data");
+}
+
+/* ----------------------------------------------------------------------
+   send elements to MDI engine = atomic numbers for each type
+------------------------------------------------------------------------- */
+
+void FixMDIQM::send_elements()
+{
+  int n = static_cast<int> (atom->natoms);
+  memset(ibuf1, 0, n * sizeof(int));
+
+  // use local atomID to index into ordered ibuf1
+
+  tagint *tag = atom->tag;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+
+  int index;
+  for (int i = 0; i < nlocal; i++) {
+    index = static_cast<int>(tag[i]) - 1;
+    ibuf1[index] = elements[type[i]];
+  }
+
+  MPI_Reduce(ibuf1, ibuf1all, n, MPI_INT, MPI_SUM, 0, world);
+
+  int ierr = MDI_Send_command(">ELEMENTS", mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >ELEMENTS command");
+  ierr = MDI_Send(ibuf1all, n, MDI_INT, mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >ELEMETNS data");
+}
+
+/* ----------------------------------------------------------------------
+   send simulation box size and shape to MDI engine
+------------------------------------------------------------------------- */
+
+void FixMDIQM::send_box()
+{
+  double cell[9];
+
+  int celldispl_exists;
+  int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &celldispl_exists);
+  if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command check");
+  if ( celldispl_exists ) {
+    ierr = MDI_Send_command(">CELL_DISPL", mdicomm);
+    if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command");
+    cell[0] = domain->boxlo[0] * lmp2mdi_length;
+    cell[1] = domain->boxlo[1] * lmp2mdi_length;
+    cell[2] = domain->boxlo[2] * lmp2mdi_length;
+    ierr = MDI_Send(cell, 3, MDI_DOUBLE, mdicomm);
+    if (ierr) error->all(FLERR, "MDI: >CELL_DISPL data");
+  }
+
+  ierr = MDI_Send_command(">CELL", mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >CELL command");
+  cell[0] = domain->boxhi[0] - domain->boxlo[0];
+  cell[1] = 0.0;
+  cell[2] = 0.0;
+  cell[3] = domain->xy;
+  cell[4] = domain->boxhi[1] - domain->boxlo[1];
+  cell[5] = 0.0;
+  cell[6] = domain->xz;
+  cell[7] = domain->yz;
+  cell[8] = domain->boxhi[2] - domain->boxlo[2];
+
+  // convert the cell units to bohr
+  for (int icell = 0; icell < 9; icell++) cell[icell] *= lmp2mdi_length;
+
+  ierr = MDI_Send(cell, 9, MDI_DOUBLE, mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >CELL data");
+}
+
+/* ----------------------------------------------------------------------
+   MDI to/from LAMMPS conversion factors
+------------------------------------------------------------------------- */
+
+void FixMDIQM::unit_conversions()
+{
+  double angstrom_to_bohr, kelvin_to_hartree, ev_to_hartree, second_to_aut;
+
+  MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr);
+  MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree);
+  MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree);
+  MDI_Conversion_Factor("second", "atomic_unit_of_time", &second_to_aut);
+
+  // length units
+
+  mdi2lmp_length = 1.0;
+  lmp2mdi_length = 1.0;
+
+  if (lmpunits == REAL || lmpunits == METAL) {
+    lmp2mdi_length = angstrom_to_bohr;
+    mdi2lmp_length = 1.0 / angstrom_to_bohr;
+  }
+
+  // energy units
+
+  mdi2lmp_energy = 1.0;
+  lmp2mdi_energy = 1.0;
+
+  if (lmpunits == REAL) {
+    lmp2mdi_energy = kelvin_to_hartree / force->boltz;
+    mdi2lmp_energy = force->boltz / kelvin_to_hartree;
+  } else if (lmpunits == METAL) {
+    lmp2mdi_energy = ev_to_hartree;
+    mdi2lmp_energy = 1.0 / ev_to_hartree;
+  }
+
+  // force units = energy/length
+
+  mdi2lmp_force = 1.0;
+  lmp2mdi_force = 1.0;
+
+  if (lmpunits == REAL) {
+    lmp2mdi_force = (kelvin_to_hartree / force->boltz) / angstrom_to_bohr;
+    mdi2lmp_force = 1.0 / lmp2mdi_force;
+  } else if (lmpunits == METAL) {
+    lmp2mdi_force = ev_to_hartree / angstrom_to_bohr;
+    mdi2lmp_force = angstrom_to_bohr / ev_to_hartree;
+  }
+
+  // pressure or stress units = force/area = energy/volume
+
+  mdi2lmp_pressure = 1.0;
+  lmp2mdi_pressure = 1.0;
+
+  if (lmpunits == REAL) {
+    lmp2mdi_pressure = (kelvin_to_hartree / force->boltz) /
+        (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr) / force->nktv2p;
+    mdi2lmp_pressure = 1.0 / lmp2mdi_pressure;
+  } else if (lmpunits == METAL) {
+    lmp2mdi_pressure =
+        ev_to_hartree / (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr) / force->nktv2p;
+    mdi2lmp_pressure = 1.0 / lmp2mdi_pressure;
+  }
+}
diff --git a/src/MDI/fix_mdi_aimd.h b/src/MDI/fix_mdi_qm.h
similarity index 75%
rename from src/MDI/fix_mdi_aimd.h
rename to src/MDI/fix_mdi_qm.h
index cdb7977c37..11180925b1 100644
--- a/src/MDI/fix_mdi_aimd.h
+++ b/src/MDI/fix_mdi_qm.h
@@ -13,42 +13,46 @@
 
 #ifdef FIX_CLASS
 // clang-format off
-FixStyle(mdi/aimd,FixMDIAimd);
+FixStyle(mdi/qm,FixMDIQM);
 // clang-format on
 #else
 
-#ifndef LMP_FIX_MDI_AIMD_H
-#define LMP_FIX_MDI_AIMD_H
+#ifndef LMP_FIX_MDI_QM_H
+#define LMP_FIX_MDI_QM_H
 
 #include "fix.h"
 #include <mdi.h>
 
 namespace LAMMPS_NS {
 
-class FixMDIAimd : public Fix {
+class FixMDIQM : public Fix {
  public:
-  FixMDIAimd(class LAMMPS *, int, char **);
-  ~FixMDIAimd();
+  FixMDIQM(class LAMMPS *, int, char **);
+  ~FixMDIQM();
   int setmask();
 
   void init();
   void setup(int);
-  void setup_pre_reverse(int, int);
-  void pre_reverse(int, int);
   void post_force(int);
   void min_post_force(int);
   double compute_scalar();
+  double compute_vector(int);
 
  private:
   int nprocs;
+  int every,virialflag,addflag,connectflag;
   int plugin;
+  int maxlocal;
+  int sumflag;
+  int *elements;
+
+  double qm_energy;
+  int lmpunits;
+  double qm_virial[9],qm_virial_symmetric[6];
+  double **fqm;
 
   MDI_Comm mdicomm;
 
-  int eflag_caller;
-  double engine_energy;
-  int lmpunits;
-
   // unit conversion factors
 
   double lmp2mdi_length, mdi2lmp_length;
@@ -60,11 +64,15 @@ class FixMDIAimd : public Fix {
   // buffers for MDI comm
 
   int maxbuf;
+  int *ibuf1, *ibuf1all;
   double *buf3, *buf3all;
 
   // methods
 
   void reallocate();
+  void send_types();
+  void send_elements();
+  void send_box();
   void unit_conversions();
 };
 
diff --git a/src/MDI/mdi_command.cpp b/src/MDI/mdi_command.cpp
index 65e47e197a..42d8b2691a 100644
--- a/src/MDI/mdi_command.cpp
+++ b/src/MDI/mdi_command.cpp
@@ -16,13 +16,19 @@
 #include "error.h"
 #include "mdi_engine.h"
 #include "mdi_plugin.h"
+#include "memory.h"
 
 #include <cstring>
 
 using namespace LAMMPS_NS;
 
 /* ----------------------------------------------------------------------
-   mdi command: engine or plugin
+   mdi command: engine or plugin or connect or exit
+   engine is used when LAMMPS is an MDI engine, to start listening for requests
+   plugin is used when LAMMPS is an MDI driver to load a plugin library
+   connect and exit are used when LAMMPS is an MDI driver to
+     (a) connect = setup comm with a stand-alone MDI engine
+     (b) exit = terminate comm with a stand-alone MDI engine
 ---------------------------------------------------------------------- */
 
 void MDICommand::command(int narg, char **arg)
@@ -31,8 +37,45 @@ void MDICommand::command(int narg, char **arg)
 
   if (strcmp(arg[0], "engine") == 0) {
     MDIEngine(lmp, narg - 1, &arg[1]);
+
   } else if (strcmp(arg[0], "plugin") == 0) {
     MDIPlugin(lmp, narg - 1, &arg[1]);
-  } else
-    error->all(FLERR, "Illegal mdi command");
+
+  } else if (strcmp(arg[0], "connect") == 0) {
+
+    if (lmp->mdicomm != nullptr)
+      error->all(FLERR,"MDI cannot connect to already connected engine");
+
+    MDI_Comm mdicomm;
+    MDI_Get_communicator(&mdicomm, 0);
+
+    if (mdicomm == MDI_COMM_NULL) {
+      MDI_Accept_communicator(&mdicomm);
+      if (mdicomm == MDI_COMM_NULL)
+        error->all(FLERR, "MDI unable to connect to stand-alone engine");
+    } else error->all(FLERR, "Cannot use mdi connect with plugin engine");
+
+    int nbytes = sizeof(MDI_Comm);
+    char *ptrcomm = (char *) memory->smalloc(nbytes,"mdi:mdicomm");
+    memcpy(ptrcomm,&mdicomm,nbytes);
+
+    lmp->mdicomm = (void *) ptrcomm;
+
+  } else if (strcmp(arg[0], "exit") == 0) {
+
+    if (lmp->mdicomm == nullptr)
+      error->all(FLERR,"MDI cannot send exit to unconnected engine");
+
+    MDI_Comm mdicomm;
+    int nbytes = sizeof(MDI_Comm);
+    char *ptrcomm = (char *) lmp->mdicomm;
+    memcpy(&mdicomm,ptrcomm,nbytes);
+
+    int ierr = MDI_Send_command("EXIT", mdicomm);
+    if (ierr) error->all(FLERR, "MDI: EXIT command");
+
+    memory->sfree(ptrcomm);
+    lmp->mdicomm = nullptr;
+
+  } else error->all(FLERR, "Illegal mdi command");
 }
diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp
index f2b96cb69a..91774659ff 100644
--- a/src/MDI/mdi_engine.cpp
+++ b/src/MDI/mdi_engine.cpp
@@ -54,6 +54,8 @@ enum { DEFAULT, MD, OPT };       // top-level MDI engine modes
 
 enum { TYPE, CHARGE, MASS, COORD, VELOCITY, FORCE, ADDFORCE };
 
+#define MAXELEMENT 103           // used elsewhere in MDI package
+
 /* ----------------------------------------------------------------------
    trigger LAMMPS to start acting as an MDI engine
    either in standalone mode or plugin mode
@@ -63,17 +65,47 @@ enum { TYPE, CHARGE, MASS, COORD, VELOCITY, FORCE, ADDFORCE };
    when EXIT command is received, mdi engine command exits
 ---------------------------------------------------------------------- */
 
-MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** /*arg*/) : Pointers(_lmp)
+MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
 {
-  if (narg) error->all(FLERR, "Illegal mdi engine command");
-
   // check requirements for LAMMPS to work with MDI as an engine
 
-  if (atom->tag_enable == 0) error->all(FLERR, "Cannot use MDI engine without atom IDs");
+  if (atom->tag_enable == 0) error->all(FLERR, "MDI engine requires atom IDs");
 
   if (atom->natoms && atom->tag_consecutive() == 0)
     error->all(FLERR, "MDI engine requires consecutive atom IDs");
 
+  // optional args
+
+  elements = nullptr;
+
+  int iarg = 0;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"elements") == 0) {
+      int ntypes = atom->ntypes;
+      delete [] elements;
+      elements = new int[ntypes+1];
+      if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal mdi engine command");
+      for (int i = 1; i <= ntypes; i++) {
+        elements[i] = utils::inumeric(FLERR,arg[iarg+i],false,lmp);
+        if (elements[i] < 0 || elements[i] > MAXELEMENT)
+          error->all(FLERR,"Illegal mdi engine command");
+      }
+      iarg += ntypes+1;
+    } else error->all(FLERR,"Illegal mdi engine command");
+  }
+
+  // error check an MDI element does not map to multiple atom types
+
+  if (elements) {
+    int ntypes = atom->ntypes;
+    for (int i = 1; i < ntypes; i++)
+      for (int j = i+1; j <= ntypes; j++) {
+        if (elements[i] == 0 || elements[j] == 0) continue;
+        if (elements[i] == elements[j])
+          error->all(FLERR,"MDI engine element cannot map to multiple types");
+      }
+  }
+
   // confirm LAMMPS is being run as an engine
 
   int role;
@@ -135,7 +167,7 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** /*arg*/) : Pointers(_lmp)
   ibuf1 = ibuf1all = nullptr;
 
   maxatom = 0;
-  sys_natoms = atom->natoms;
+  sys_natoms = static_cast<int> (atom->natoms);
   reallocate();
 
   nsteps = 0;
@@ -194,6 +226,8 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** /*arg*/) : Pointers(_lmp)
 
   // clean up
 
+  delete[] elements;
+
   delete[] mdicmd;
   delete[] node_engine;
   delete[] node_driver;
@@ -299,6 +333,11 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
   } else if (strcmp(command, ">COORDS") == 0) {
     receive_coords();
 
+  } else if (strcmp(command, ">ELEMENTS") == 0) {
+    if (!elements)
+      error->all(FLERR,"MDI engine command did not define element list");
+    receive_elements();
+
   } else if (strcmp(command, ">FORCES") == 0) {
     receive_double3(FORCE);
 
@@ -323,7 +362,7 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
     else
       receive_double3(VELOCITY);
 
-    // -----------------------------------------------
+  // -----------------------------------------------
 
   } else if (strcmp(command, "<@") == 0) {
     ierr = MDI_Send(node_engine, MDI_NAME_LENGTH, MDI_CHAR, mdicomm);
@@ -372,9 +411,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
   } else if (strcmp(command, "<VELOCITIES") == 0) {
     send_double3(VELOCITY);
 
-    // -----------------------------------------------
+  // -----------------------------------------------
 
-    // MDI action commands at @DEFAULT node
+  // MDI action commands at @DEFAULT node
 
   } else if (strcmp(command, "MD") == 0) {
     md();
@@ -382,9 +421,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
   } else if (strcmp(command, "OPTG") == 0) {
     optg();
 
-    // -----------------------------------------------
+  // -----------------------------------------------
 
-    // MDI node commands
+  // MDI node commands
 
   } else if (strcmp(command, "@INIT_MD") == 0) {
     if (mode != DEFAULT) error->all(FLERR, "MDI: MDI engine is already performing a simulation");
@@ -419,14 +458,14 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
     strncpy(node_driver, command, MDI_COMMAND_LENGTH);
     node_match = false;
 
-    // exit command
+  // exit command
 
   } else if (strcmp(command, "EXIT") == 0) {
     exit_command = true;
 
-    // -------------------------------------------------------
-    // custom LAMMPS commands
-    // -------------------------------------------------------
+  // -------------------------------------------------------
+  // custom LAMMPS commands
+  // -------------------------------------------------------
 
   } else if (strcmp(command, "NBYTES") == 0) {
     nbytes_command();
@@ -439,9 +478,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
   } else if (strcmp(command, "<KE") == 0) {
     send_ke();
 
-    // -------------------------------------------------------
-    // unknown command
-    // -------------------------------------------------------
+  // -------------------------------------------------------
+  // unknown command
+  // -------------------------------------------------------
 
   } else {
     error->all(FLERR, "MDI: Unknown command {} received from driver", command);
@@ -479,6 +518,7 @@ void MDIEngine::mdi_commands()
   MDI_Register_command("@DEFAULT", ">CELL_DISPL");
   MDI_Register_command("@DEFAULT", ">CHARGES");
   MDI_Register_command("@DEFAULT", ">COORDS");
+  MDI_Register_command("@DEFAULT", ">ELEMENTS");
   MDI_Register_command("@DEFAULT", ">NATOMS");
   MDI_Register_command("@DEFAULT", ">NSTEPS");
   MDI_Register_command("@DEFAULT", ">TOLERANCE");
@@ -914,7 +954,7 @@ void MDIEngine::evaluate()
 
 /* ----------------------------------------------------------------------
    create a new system
-   >CELL, >NATOMS, >TYPES, >COORDS commands are required
+   >CELL, >NATOMS, >TYPES or >ELEMENTS, >COORDS commands are required
    >CELL_DISPL, >CHARGES, >VELOCITIES commands are optional
 ---------------------------------------------------------------------- */
 
@@ -924,8 +964,8 @@ void MDIEngine::create_system()
 
   if (flag_cell == 0 || flag_natoms == 0 || flag_types == 0 || flag_coords == 0)
     error->all(FLERR,
-               "MDI create_system requires >CELL, >NATOMS, >TYPES, >COORDS "
-               "MDI commands");
+               "MDI create_system requires >CELL, >NATOMS, "
+               ">TYPES or >ELEMENTS, >COORDS MDI commands");
 
   // remove all existing atoms via delete_atoms command
 
@@ -955,16 +995,23 @@ void MDIEngine::create_system()
   lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz);
 
   // invoke lib->create_atoms()
+  // create list of 1 to sys_natoms IDs
   // optionally set charges if specified by ">CHARGES"
 
+  tagint* sys_ids;
+  memory->create(sys_ids, sys_natoms, "mdi:sys_ids");
+  for (int i = 0; i < sys_natoms; i++) sys_ids[i] = i+1;
+
   if (flag_velocities)
-    lammps_create_atoms(lmp, sys_natoms, nullptr, sys_types, sys_coords, sys_velocities, nullptr,
+    lammps_create_atoms(lmp, sys_natoms, sys_ids, sys_types, sys_coords, sys_velocities, nullptr,
                         1);
   else
-    lammps_create_atoms(lmp, sys_natoms, nullptr, sys_types, sys_coords, nullptr, nullptr, 1);
+    lammps_create_atoms(lmp, sys_natoms, sys_ids, sys_types, sys_coords, nullptr, nullptr, 1);
 
   if (flag_charges) lammps_scatter_atoms(lmp, (char *) "q", 1, 1, sys_charges);
 
+  memory->destroy(sys_ids);
+
   // new system
 
   update->ntimestep = 0;
@@ -1153,6 +1200,38 @@ void MDIEngine::receive_coords()
   for (int i = 0; i < n; i++) sys_coords[i] *= mdi2lmp_length;
 }
 
+/* ----------------------------------------------------------------------
+   >ELEMENTS command
+   receive elements for each atom = atomic numbers
+   convert to LAMMPS atom types and store in sys_types
+---------------------------------------------------------------------- */
+
+void MDIEngine::receive_elements()
+{
+  actionflag = 0;
+  flag_types = 1;
+  int ierr = MDI_Recv(sys_types, sys_natoms, MDI_INT, mdicomm);
+  if (ierr) error->all(FLERR, "MDI: >ELEMENTS data");
+  MPI_Bcast(sys_types, sys_natoms, MPI_INT, 0, world);
+
+  // convert from element atomic numbers to LAMMPS atom types
+  // use maping provided by mdi engine command
+
+  int ntypes = atom->ntypes;
+  int itype;
+
+  for (int i = 0; i < sys_natoms; i++) {
+    for (itype = 1; itype <= ntypes; itype++) {
+      if (sys_types[i] == elements[itype]) {
+        sys_types[i] = itype;
+        break;
+      }
+    }
+    if (itype > ntypes)
+      error->all(FLERR,"MDI element not found in element list");
+  }
+}
+
 /* ----------------------------------------------------------------------
    >NATOMS command
    natoms cannot exceed 32-bit int for use with MDI
@@ -1239,7 +1318,7 @@ void MDIEngine::receive_velocities()
 
 void MDIEngine::receive_double3(int which)
 {
-  int n = 3 * atom->natoms;
+  int n = 3 * sys_natoms;
   int ierr = MDI_Recv(buf3, n, MDI_DOUBLE, mdicomm);
   if (ierr) error->all(FLERR, "MDI: <double3 data");
   MPI_Bcast(buf3, n, MPI_DOUBLE, 0, world);
@@ -1352,10 +1431,10 @@ void MDIEngine::send_total_energy()
 
 void MDIEngine::send_labels()
 {
-  auto labels = new char[atom->natoms * MDI_LABEL_LENGTH];
-  memset(labels, ' ', atom->natoms * MDI_LABEL_LENGTH);
+  auto labels = new char[sys_natoms * MDI_LABEL_LENGTH];
+  memset(labels, ' ', sys_natoms * MDI_LABEL_LENGTH);
 
-  memset(ibuf1, 0, atom->natoms * sizeof(int));
+  memset(ibuf1, 0, sys_natoms * sizeof(int));
 
   // use atomID to index into ordered ibuf1
 
@@ -1370,17 +1449,17 @@ void MDIEngine::send_labels()
     ibuf1[ilocal] = type[i];
   }
 
-  MPI_Reduce(ibuf1, ibuf1all, atom->natoms, MPI_INT, MPI_SUM, 0, world);
+  MPI_Reduce(ibuf1, ibuf1all, sys_natoms, MPI_INT, MPI_SUM, 0, world);
 
   if (comm->me == 0) {
-    for (int iatom = 0; iatom < atom->natoms; iatom++) {
+    for (int iatom = 0; iatom < sys_natoms; iatom++) {
       std::string label = std::to_string(ibuf1all[iatom]);
       int label_len = std::min(int(label.length()), MDI_LABEL_LENGTH);
       strncpy(&labels[iatom * MDI_LABEL_LENGTH], label.c_str(), label_len);
     }
   }
 
-  int ierr = MDI_Send(labels, atom->natoms * MDI_LABEL_LENGTH, MDI_CHAR, mdicomm);
+  int ierr = MDI_Send(labels, sys_natoms * MDI_LABEL_LENGTH, MDI_CHAR, mdicomm);
   if (ierr) error->all(FLERR, "MDI: <LABELS data");
 
   delete[] labels;
@@ -1393,8 +1472,7 @@ void MDIEngine::send_labels()
 
 void MDIEngine::send_natoms()
 {
-  int natoms = static_cast<int>(atom->natoms);
-  int ierr = MDI_Send(&natoms, 1, MDI_INT, mdicomm);
+  int ierr = MDI_Send(&sys_natoms, 1, MDI_INT, mdicomm);
   if (ierr != 0) error->all(FLERR, "MDI: <NATOMS data");
 }
 
@@ -1414,16 +1492,21 @@ void MDIEngine::send_pe()
 
 /* ----------------------------------------------------------------------
    <STRESS command
-   send 6-component stress tensor (no kinetic energy term)
+   send 9-component stress tensor (no kinetic energy term)
 ---------------------------------------------------------------------- */
 
 void MDIEngine::send_stress()
 {
-  double vtensor[6];
+  double vtensor_full[9];
   press->compute_vector();
-  for (int i = 0; i < 6; i++) vtensor[i] = press->vector[i] * lmp2mdi_pressure;
+  vtensor_full[0] = press->vector[0] * lmp2mdi_pressure;
+  vtensor_full[4] = press->vector[1] * lmp2mdi_pressure;
+  vtensor_full[8] = press->vector[2] * lmp2mdi_pressure;
+  vtensor_full[1] = vtensor_full[3] = press->vector[3] * lmp2mdi_pressure;
+  vtensor_full[2] = vtensor_full[6] = press->vector[4] * lmp2mdi_pressure;
+  vtensor_full[5] = vtensor_full[7] = press->vector[5] * lmp2mdi_pressure;
 
-  int ierr = MDI_Send(vtensor, 6, MDI_DOUBLE, mdicomm);
+  int ierr = MDI_Send(vtensor_full, 9, MDI_DOUBLE, mdicomm);
   if (ierr) error->all(FLERR, "MDI: <STRESS data");
 }
 
@@ -1435,7 +1518,7 @@ void MDIEngine::send_stress()
 
 void MDIEngine::send_double1(int which)
 {
-  memset(buf1, 0, atom->natoms * sizeof(double));
+  memset(buf1, 0, sys_natoms * sizeof(double));
 
   // use atomID to index into ordered buf1
 
@@ -1467,9 +1550,9 @@ void MDIEngine::send_double1(int which)
     }
   }
 
-  MPI_Reduce(buf1, buf1all, atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world);
+  MPI_Reduce(buf1, buf1all, sys_natoms, MPI_DOUBLE, MPI_SUM, 0, world);
 
-  int ierr = MDI_Send(buf1all, atom->natoms, MDI_DOUBLE, mdicomm);
+  int ierr = MDI_Send(buf1all, sys_natoms, MDI_DOUBLE, mdicomm);
   if (ierr) error->all(FLERR, "MDI: <double1 data");
 }
 
@@ -1481,7 +1564,7 @@ void MDIEngine::send_double1(int which)
 
 void MDIEngine::send_int1(int which)
 {
-  memset(ibuf1, 0, atom->natoms * sizeof(int));
+  memset(ibuf1, 0, sys_natoms * sizeof(int));
 
   // use atomID to index into ordered ibuf1
 
@@ -1498,9 +1581,9 @@ void MDIEngine::send_int1(int which)
     }
   }
 
-  MPI_Reduce(ibuf1, ibuf1all, atom->natoms, MPI_INT, MPI_SUM, 0, world);
+  MPI_Reduce(ibuf1, ibuf1all, sys_natoms, MPI_INT, MPI_SUM, 0, world);
 
-  int ierr = MDI_Send(ibuf1all, atom->natoms, MDI_INT, mdicomm);
+  int ierr = MDI_Send(ibuf1all, sys_natoms, MDI_INT, mdicomm);
   if (ierr) error->all(FLERR, "MDI: <int1 data");
 }
 
@@ -1512,7 +1595,7 @@ void MDIEngine::send_int1(int which)
 
 void MDIEngine::send_double3(int which)
 {
-  memset(buf3, 0, 3 * atom->natoms * sizeof(double));
+  memset(buf3, 0, 3 * sys_natoms * sizeof(double));
 
   // use atomID to index into ordered buf3
 
@@ -1547,9 +1630,9 @@ void MDIEngine::send_double3(int which)
     }
   }
 
-  MPI_Reduce(buf3, buf3all, 3 * atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world);
+  MPI_Reduce(buf3, buf3all, 3 * sys_natoms, MPI_DOUBLE, MPI_SUM, 0, world);
 
-  int ierr = MDI_Send(buf3all, 3 * atom->natoms, MDI_DOUBLE, mdicomm);
+  int ierr = MDI_Send(buf3all, 3 * sys_natoms, MDI_DOUBLE, mdicomm);
   if (ierr) error->all(FLERR, "MDI: <double3 data");
 }
 
@@ -1663,7 +1746,8 @@ void MDIEngine::reallocate()
 {
   if (sys_natoms <= maxatom) return;
 
-  if (3 * sys_natoms > MAXSMALLINT) error->all(FLERR, "Natoms too large to use with mdi engine");
+  bigint nsize = (bigint) sys_natoms * 3;
+  if (nsize > MAXSMALLINT) error->all(FLERR, "Natoms too large to use with mdi engine");
 
   maxatom = sys_natoms;
 
diff --git a/src/MDI/mdi_engine.h b/src/MDI/mdi_engine.h
index ea840fba02..242755e3b7 100644
--- a/src/MDI/mdi_engine.h
+++ b/src/MDI/mdi_engine.h
@@ -70,6 +70,8 @@ class MDIEngine : protected Pointers {
 
   int actionflag;    // 1 if MD or OPTG just completed, else 0
 
+  int *elements;
+
   // buffers for MDI comm
 
   int maxatom;
@@ -106,6 +108,7 @@ class MDIEngine : protected Pointers {
   void receive_cell_displ();
   void receive_charges();
   void receive_coords();
+  void receive_elements();
   void receive_natoms();
   void receive_nsteps();
   void receive_tolerance();
diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp
index 3c8e38481d..5a2f932dc8 100644
--- a/src/MDI/mdi_plugin.cpp
+++ b/src/MDI/mdi_plugin.cpp
@@ -19,7 +19,6 @@
 #include "mdi_plugin.h"
 
 #include "error.h"
-#include "fix_mdi_aimd.h"
 #include "input.h"
 #include "modify.h"
 
@@ -65,9 +64,7 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
       iarg += 2;
     } else if (strcmp(arg[iarg], "command") == 0) {
       if (iarg + 2 > narg) error->all(FLERR, "Illegal mdi plugin command");
-      int n = strlen(arg[iarg + 1]) + 1;
-      lammps_command = new char[n];
-      strcpy(lammps_command, arg[iarg + 1]);
+      lammps_command = utils::strdup(arg[iarg + 1]);
       iarg += 2;
     } else
       error->all(FLERR, "Illegal mdi plugin command");
diff --git a/src/MEAM/meam.h b/src/MEAM/meam.h
index 237ffed8aa..8a2f43e354 100644
--- a/src/MEAM/meam.h
+++ b/src/MEAM/meam.h
@@ -27,9 +27,11 @@ typedef enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, T
 class MEAM {
  public:
   MEAM(Memory *mem);
-  ~MEAM();
+  virtual ~MEAM();
 
- private:
+  int copymode;
+
+ protected:
   Memory *memory;
 
   // cutforce = force cutoff
@@ -285,8 +287,8 @@ class MEAM {
                          double *rozero, int *ibar);
   void meam_setup_param(int which, double value, int nindex, int *index /*index(3)*/,
                         int *errorflag);
-  void meam_setup_done(double *cutmax);
-  void meam_dens_setup(int atom_nmax, int nall, int n_neigh);
+  virtual void meam_setup_done(double *cutmax);
+  virtual void meam_dens_setup(int atom_nmax, int nall, int n_neigh);
   void meam_dens_init(int i, int ntype, int *type, int *fmap, double **x, int numneigh,
                       int *firstneigh, int numneigh_full, int *firstneigh_full, int fnoffset);
   void meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_atom,
diff --git a/src/MEAM/meam_impl.cpp b/src/MEAM/meam_impl.cpp
index 499a2b1520..d0d81cee88 100644
--- a/src/MEAM/meam_impl.cpp
+++ b/src/MEAM/meam_impl.cpp
@@ -36,6 +36,7 @@ MEAM::MEAM(Memory* mem)
 
   maxneigh = 0;
   scrfcn = dscrfcn = fcpair = nullptr;
+  copymode = 0;
 
   neltypes = 0;
   for (int i = 0; i < maxelt; i++) {
@@ -53,6 +54,8 @@ MEAM::MEAM(Memory* mem)
 
 MEAM::~MEAM()
 {
+  if (copymode) return;
+
   memory->destroy(this->phirar6);
   memory->destroy(this->phirar5);
   memory->destroy(this->phirar4);
diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp
index 7dcb16d3f6..b0f11ba0c1 100644
--- a/src/MEAM/pair_meam.cpp
+++ b/src/MEAM/pair_meam.cpp
@@ -29,6 +29,7 @@
 #include "neighbor.h"
 #include "potential_file_reader.h"
 
+#include <algorithm>
 #include <cstring>
 #include <memory>
 
@@ -73,7 +74,10 @@ PairMEAM::PairMEAM(LAMMPS *lmp) : Pair(lmp)
 
 PairMEAM::~PairMEAM()
 {
-  delete meam_inst;
+  if (copymode) return;
+
+  if (meam_inst)
+    delete meam_inst;
 
   if (allocated) {
     memory->destroy(setflag);
@@ -249,11 +253,14 @@ void PairMEAM::coeff(int narg, char **arg)
   nlibelements = paridx - 3;
   if (nlibelements < 1) error->all(FLERR,"Incorrect args for pair coefficients");
   if (nlibelements > maxelt)
-    error->all(FLERR,"Too many elements extracted from MEAM "
-                                 "library (current limit: {}). Increase "
-                                 "'maxelt' in meam.h and recompile.", maxelt);
+    error->all(FLERR,"Too many elements extracted from MEAM library (current limit: {}). "
+               "Increase 'maxelt' in meam.h and recompile.", maxelt);
 
   for (int i = 0; i < nlibelements; i++) {
+    if (std::any_of(libelements.begin(), libelements.end(),
+                    [&](const std::string &elem) { return elem == arg[i+3]; }))
+      error->all(FLERR,"Must not extract the same element ({}) from MEAM library twice. ", arg[i+3]);
+
     libelements.emplace_back(arg[i+3]);
     mass.push_back(0.0);
   }
@@ -380,7 +387,7 @@ void PairMEAM::read_global_meam_file(const std::string &globalfile)
     PotentialFileReader reader(lmp, globalfile, "MEAM", " library");
     char * line;
 
-    const int params_per_line = 19;
+    constexpr int params_per_line = 19;
     int nset = 0;
 
     while ((line = reader.next_line(params_per_line))) {
diff --git a/src/MEAM/pair_meam.h b/src/MEAM/pair_meam.h
index eea3893309..304e7eb41f 100644
--- a/src/MEAM/pair_meam.h
+++ b/src/MEAM/pair_meam.h
@@ -43,7 +43,7 @@ class PairMEAM : public Pair {
   void unpack_reverse_comm(int, int *, double *) override;
   double memory_usage() override;
 
- private:
+ protected:
   class MEAM *meam_inst;
   double cutmax;                           // max cutoff for all elements
   int nlibelements;                        // # of library elements
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;
diff --git a/src/MISC/Install.sh b/src/MISC/Install.sh
new file mode 100644
index 0000000000..b6ba8a13fe
--- /dev/null
+++ b/src/MISC/Install.sh
@@ -0,0 +1,55 @@
+# 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
+}
+
+# package files without dependencies
+action bond_special.cpp
+action bond_special.h
+action compute_viscosity_cos.cpp
+action compute_viscosity_cos.h
+action fix_accelerate_cos.cpp
+action fix_accelerate_cos.h
+action fix_imd.cpp
+action fix_imd.h
+action fix_ipi.cpp
+action fix_ipi.h
+action fix_srp.cpp
+action fix_srp.h
+action pair_agni.cpp
+action pair_agni.h
+action pair_list.cpp
+action pair_list.h
+action pair_srp.cpp
+action pair_srp.h
+action pair_tracker.cpp
+action pair_tracker.h
+
+# package files with dependencies
+action pair_srp_react.cpp fix_bond_break.h
+action pair_srp_react.h fix_bond_break.h
+action fix_srp_react.cpp fix_bond_break.h
+action fix_srp_react.h fix_bond_break.h
diff --git a/src/MISC/fix_srp.cpp b/src/MISC/fix_srp.cpp
index 1fb15aafd3..f4f9abc629 100644
--- a/src/MISC/fix_srp.cpp
+++ b/src/MISC/fix_srp.cpp
@@ -68,6 +68,8 @@ FixSRP::FixSRP(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   btype = -1;
   bptype = -1;
 
+  pair_name = "srp";
+
   // zero
   for (int i = 0; i < atom->nmax; i++)
     for (int m = 0; m < 2; m++)
@@ -101,15 +103,11 @@ int FixSRP::setmask()
 
 void FixSRP::init()
 {
-  if (force->pair_match("hybrid",1) == nullptr && force->pair_match("hybrid/overlay",1) == nullptr)
-    error->all(FLERR,"Cannot use pair srp without pair_style hybrid");
+  if (!force->pair_match("^hybrid",0))
+    error->all(FLERR,"Cannot use pair {} without pair_style hybrid", pair_name);
 
-  int has_rigid = 0;
-  for (int i = 0; i < modify->nfix; i++)
-    if (utils::strmatch(modify->fix[i]->style,"^rigid")) ++has_rigid;
-
-  if (has_rigid > 0)
-    error->all(FLERR,"Pair srp is not compatible with rigid fixes.");
+  if (modify->get_fix_by_style("^rigid").size() > 0)
+    error->all(FLERR,"Pair {} is not compatible with rigid fixes.", pair_name);
 
   if ((bptype < 1) || (bptype > atom->ntypes))
     error->all(FLERR,"Illegal bond particle type");
@@ -118,11 +116,10 @@ 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
@@ -274,8 +271,8 @@ void FixSRP::setup_pre_force(int /*zz*/)
 
   // stop if cutghost is insufficient
   if (cutneighmax_srp > cutghostmin)
-    error->all(FLERR,"Communication cutoff too small for fix srp. "
-            "Need {:.8}, current {:.8}", cutneighmax_srp, cutghostmin);
+    error->all(FLERR,"Communication cutoff too small for fix {}. "
+               "Need {:.8}, current {:.8}", style, cutneighmax_srp, cutghostmin);
 
   // assign tags for new atoms, update map
   atom->tag_extend();
@@ -345,11 +342,11 @@ void FixSRP::pre_exchange()
     if (atom->type[ii] != bptype) continue;
 
     i = atom->map(static_cast<tagint>(array[ii][0]));
-    if (i < 0) error->all(FLERR,"Fix SRP failed to map atom");
+    if (i < 0) error->all(FLERR,"Fix {} failed to map atom", style);
     i = domain->closest_image(ii,i);
 
     j = atom->map(static_cast<tagint>(array[ii][1]));
-    if (j < 0) error->all(FLERR,"Fix SRP failed to map atom");
+    if (j < 0) error->all(FLERR,"Fix {} failed to map atom", style);
     j = domain->closest_image(ii,j);
 
     // position of bond particle ii
diff --git a/src/MISC/fix_srp.h b/src/MISC/fix_srp.h
index d0e2da1483..48f1f77a86 100644
--- a/src/MISC/fix_srp.h
+++ b/src/MISC/fix_srp.h
@@ -54,9 +54,10 @@ class FixSRP : public Fix {
 
   double **array;
 
- private:
+ protected:
   int btype;
   int bptype;
+  std::string pair_name;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/MISC/fix_srp_react.cpp b/src/MISC/fix_srp_react.cpp
new file mode 100644
index 0000000000..7ead11314b
--- /dev/null
+++ b/src/MISC/fix_srp_react.cpp
@@ -0,0 +1,145 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Vaibhav Palkar (Kuksenok Lab, Clemson University)
+   based on the pair srp code by Timothy Sirk (ARL)
+
+This pair style interfaces the pair style srp with the stochastic reaction
+fixes bond/break and bond/create by updating pseudo beads corresponding to
+bonds as bond breaking and formation takes place. This is useful in
+simulation of reactions in polymers with soft potentials such as DPD.
+
+See the doc page for pair_style srp/react command for usage instructions.
+
+There is an example script for this package in examples/PACKAGES/srp_react/.
+------------------------------------------------------------------------- */
+
+#include "fix_srp_react.h"
+
+#include "modify.h"
+#include "neighbor.h"
+
+#include "fix_bond_break.h"
+#include "fix_bond_create.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+// clang-format on
+/* ---------------------------------------------------------------------- */
+
+FixSRPREACT::FixSRPREACT(LAMMPS *lmp, int narg, char **arg) :
+    FixSRP(lmp, narg, arg), f_bb(nullptr), idbreak(nullptr), f_bc(nullptr), idcreate(nullptr)
+{
+  pair_name = "srp/react";
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixSRPREACT::~FixSRPREACT()
+{
+  // free memory
+  delete[] idbreak;
+  delete[] idcreate;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixSRPREACT::setmask()
+{
+  int mask = 0;
+  mask |= PRE_FORCE;
+  mask |= PRE_EXCHANGE;
+  mask |= POST_RUN;
+  mask |= POST_NEIGHBOR;
+
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixSRPREACT::init()
+{
+  FixSRP::init();
+
+  // find fix bond break
+  if (idbreak) f_bb = (FixBondBreak *) modify->get_fix_by_id(idbreak);
+
+  // find fix bond create
+  if (idcreate) f_bc = (FixBondCreate *) modify->get_fix_by_id(idcreate);
+}
+
+/* ----------------------------------------------------------------------
+   rebuild bond particle array
+------------------------------------------------------------------------- */
+void FixSRPREACT::post_neighbor()
+{
+  // store ncalls as it is reset in fix srp setup pre force
+  int ncalls = neighbor->ncalls;
+
+  if (f_bb) {
+    if (f_bb->breakcount) {
+      setup_pre_force(0);
+
+      //reset break count before exiting
+      // not reseting breakcount would lead to redundant rebuilds
+      f_bb->breakcount = 0;
+
+      // count additional call during setup_pre_force
+      neighbor->ncalls = ncalls + 1;
+    }
+  }
+
+  if (f_bc) {
+    if (f_bc->createcount) {
+      setup_pre_force(0);
+
+      //reset create count before exiting
+      // not reseting createcount would lead to redundant rebuilds
+      f_bc->createcount = 0;
+
+      // count additional call during setup_pre_force
+      neighbor->ncalls = ncalls + 1;
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   interface with pair class
+   in addition to bond type and bond particle type,
+     pair srp react sets id of either fix bond break or bond create
+------------------------------------------------------------------------- */
+
+int FixSRPREACT::modify_param(int /*narg*/, char **arg)
+{
+  if (strcmp(arg[0], "btype") == 0) {
+    btype = utils::inumeric(FLERR, arg[1], false, lmp);
+    return 2;
+  }
+  if (strcmp(arg[0], "bptype") == 0) {
+    bptype = utils::inumeric(FLERR, arg[1], false, lmp);
+    return 2;
+  }
+  if (strcmp(arg[0], "bond/break") == 0) {
+    idbreak = utils::strdup(arg[1]);
+    return 2;
+  }
+  if (strcmp(arg[0], "bond/create") == 0) {
+    idcreate = utils::strdup(arg[1]);
+    return 2;
+  }
+  return 0;
+}
diff --git a/src/MISC/fix_srp_react.h b/src/MISC/fix_srp_react.h
new file mode 100644
index 0000000000..e892631416
--- /dev/null
+++ b/src/MISC/fix_srp_react.h
@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(SRPREACT,FixSRPREACT);
+// clang-format on
+#else
+
+#ifndef LMP_FIX_SRP_REACT_H
+#define LMP_FIX_SRP_REACT_H
+
+#include "fix_srp.h"
+
+namespace LAMMPS_NS {
+
+class FixSRPREACT : public FixSRP {
+ public:
+  FixSRPREACT(class LAMMPS *, int, char **);
+  ~FixSRPREACT() override;
+  int setmask() override;
+  void init() override;
+  void post_neighbor() override;
+  int modify_param(int, char **) override;
+
+ private:
+  class FixBondBreak *f_bb;
+  char *idbreak;
+  class FixBondCreate *f_bc;
+  char *idcreate;
+};
+}    // namespace LAMMPS_NS
+#endif
+#endif
diff --git a/src/MISC/pair_agni.cpp b/src/MISC/pair_agni.cpp
index 46cc630f2d..ee744173fc 100644
--- a/src/MISC/pair_agni.cpp
+++ b/src/MISC/pair_agni.cpp
@@ -406,11 +406,11 @@ void PairAGNI::setup_params()
     n = -1;
     for (m = 0; m < nparams; m++) {
       if (i == params[m].ielement) {
-        if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+        if (n >= 0) error->all(FLERR,"Potential file has a duplicate entry for: {}", elements[i]);
         n = m;
       }
     }
-    if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+    if (n < 0) error->all(FLERR,"Potential file is missing an entry for: {}", elements[i]);
     elem1param[i] = n;
   }
 
diff --git a/src/MISC/pair_srp.cpp b/src/MISC/pair_srp.cpp
index 3667d0a2c2..bb731cdc32 100644
--- a/src/MISC/pair_srp.cpp
+++ b/src/MISC/pair_srp.cpp
@@ -33,7 +33,6 @@ Please contact Timothy Sirk for questions (tim.sirk@us.army.mil).
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "fix.h"
 #include "fix_srp.h"
 #include "force.h"
 #include "memory.h"
@@ -84,7 +83,7 @@ PairSRP::PairSRP(LAMMPS *lmp) : Pair(lmp), fix_id(nullptr)
   //   will be invoked before other fixes that migrate atoms
   //   this is checked for in FixSRP
 
-  f_srp = dynamic_cast<FixSRP *>( modify->add_fix(fmt::format("{:02d}_FIX_SRP all SRP",srp_instance)));
+  f_srp = dynamic_cast<FixSRP *>(modify->add_fix(fmt::format("{:02d}_FIX_SRP all SRP", srp_instance)));
   ++srp_instance;
 }
 
@@ -126,7 +125,7 @@ PairSRP::~PairSRP()
   }
 
   // check nfix in case all fixes have already been deleted
-  if (modify->nfix) modify->delete_fix(f_srp->id);
+  if (modify->nfix && modify->get_fix_by_id(f_srp->id)!=nullptr) modify->delete_fix(f_srp->id);
 }
 
 /* ----------------------------------------------------------------------
@@ -439,7 +438,7 @@ void PairSRP::coeff(int narg, char **arg)
 void PairSRP::init_style()
 {
   if (!force->newton_pair)
-    error->all(FLERR,"PairSRP: Pair srp requires newton pair on");
+    error->all(FLERR,"Pair srp requires newton pair on");
 
   // verify that fix SRP is still defined and has not been changed.
 
diff --git a/src/MISC/pair_srp.h b/src/MISC/pair_srp.h
index 03e7248d69..da04ba2ab1 100644
--- a/src/MISC/pair_srp.h
+++ b/src/MISC/pair_srp.h
@@ -40,7 +40,7 @@ class PairSRP : public Pair {
   void write_restart_settings(FILE *) override;
   void read_restart_settings(FILE *) override;
 
- private:
+ protected:
   inline void onetwoexclude(int *&, int &, int *&, int *&, int **&);
   inline void remapBonds(int &);
   void allocate();
diff --git a/src/MISC/pair_srp_react.cpp b/src/MISC/pair_srp_react.cpp
new file mode 100644
index 0000000000..f486aa33b7
--- /dev/null
+++ b/src/MISC/pair_srp_react.cpp
@@ -0,0 +1,230 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Vaibhav Palkar (Kuksenok Lab, Clemson University)
+   based on the pair srp code by Timothy Sirk (ARL)
+
+This pair style interfaces the pair style srp with the stochastic reaction
+fixes bond/break and bond/create by updating pseudo beads corresponding to
+bonds as bond breaking and formation takes place. This is useful in
+simulation of reactions in polymers with soft potentials such as DPD.
+
+See the doc page for pair_style srp/react command for usage instructions.
+
+There is an example script for this package in examples/PACKAGES/srp_react/.
+------------------------------------------------------------------------- */
+
+#include "pair_srp_react.h"
+
+#include "atom.h"
+#include "citeme.h"
+#include "comm.h"
+#include "error.h"
+#include "fix_srp_react.h"
+#include "force.h"
+#include "memory.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neighbor.h"
+#include "output.h"
+#include "thermo.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+static const char cite_srpreact[] =
+  "@Article{palkar2022\n"
+  " author = {Palkar, Vaibhav and Kuksenok, Olga},\n"
+  " title = {Controlling Degradation and Erosion of Polymer Networks: Insights from Mesoscale Modeling},\n"
+  " journal = {J. Phys. Chem. B},\n"
+  " year = {2022},\n"
+  " volume = {126},\n"
+  " pages = {336-346}\n"
+  "}\n\n";
+
+static int srp_instance = 0;
+
+/* ----------------------------------------------------------------------
+ constructor
+ ---------------------------------------------------------------------- */
+
+PairSRPREACT::PairSRPREACT(LAMMPS *lmp) :
+  PairSRP(lmp), idbreak(nullptr), idcreate(nullptr), bond_break(false), bond_create(false)
+{
+
+  if (lmp->citeme) lmp->citeme->add(cite_srpreact);
+
+  // pair srp/react has its own fix, hence delete fix srp instance
+  // created in the constructor of pair srp
+  for (auto ifix : modify->get_fix_by_style("SRP"))
+    modify->delete_fix(ifix->id);
+
+  // similar to fix SRP, create fix SRP REACT instance here with unique fix id
+  f_srp = (FixSRPREACT *) modify->add_fix(fmt::format("{:02d}_FIX_SRP_REACT all SRPREACT",srp_instance));
+  ++srp_instance;
+}
+
+PairSRPREACT::~PairSRPREACT()
+{
+  delete[] idbreak;
+  delete[] idcreate;
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+ ------------------------------------------------------------------------- */
+
+void PairSRPREACT::settings(int narg, char **arg)
+{
+  if (narg < 3 || narg > 8)
+    error->all(FLERR,"Illegal pair_style command");
+
+  if (atom->tag_enable == 0)
+    error->all(FLERR,"Pair_style srp/react requires atom IDs");
+
+  cut_global = utils::numeric(FLERR,arg[0],false,lmp);
+  // wildcard
+  if (strcmp(arg[1],"*") == 0) {
+    btype = 0;
+  } else {
+    btype = utils::inumeric(FLERR,arg[1],false,lmp);
+    if ((btype > atom->nbondtypes) || (btype <= 0))
+      error->all(FLERR,"Illegal pair_style command");
+  }
+
+  // settings
+  midpoint = false;
+  min = false;
+
+  if (strcmp(arg[2],"min") == 0) min = true;
+  else if (strcmp(arg[2],"mid") == 0) midpoint = true;
+  else
+    error->all(FLERR,"Illegal pair_style command");
+
+  // default for bond/break and bond/create settings
+  bond_create=false;
+  bond_break=false;
+  idbreak = nullptr;
+  idcreate= nullptr;
+
+  // find whether id is of bond/break or bond/create
+  const char *reactid = arg[3];
+  if (utils::strmatch(modify->get_fix_by_id(reactid)->style,"^bond/break")) {
+    bond_break = true;
+    idbreak = utils::strdup(reactid);
+  } else if (utils::strmatch(modify->get_fix_by_id(reactid)->style,"^bond/create")) {
+    bond_create = true;
+    idcreate = utils::strdup(reactid);
+  } else error->all(FLERR,"Illegal pair_style command");
+
+  int iarg = 4;
+  // default exclude 1-2
+  // scaling for 1-2, etc not supported
+  exclude = 1;
+
+  // use last atom type by default for bond particles
+  bptype = atom->ntypes;
+
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"exclude") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal pair srp command");
+      exclude = utils::logical(FLERR, arg[iarg+1], false, lmp);
+      if (min && !exclude) error->all(FLERR,"Illegal exclude option in pair srp command");
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"bptype") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal pair srp command");
+      bptype = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      if ((bptype < 1) || (bptype > atom->ntypes))
+        error->all(FLERR,"Illegal bond particle type for srp");
+      iarg += 2;
+   } else error->all(FLERR,"Illegal pair srp command");
+  }
+
+  // reset cutoffs if explicitly set
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= bptype; i++)
+      for (j = i; j <= bptype; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+ ------------------------------------------------------------------------- */
+
+void PairSRPREACT::init_style()
+{
+  if (!force->newton_pair)
+    error->all(FLERR,"Pair srp/react requires newton pair on");
+
+  // verify that fix SRP is still defined and has not been changed.
+
+  if (strcmp(f_srp->style,"SRPREACT") != 0)
+    error->all(FLERR,"Fix SRPREACT has been changed unexpectedly");
+
+  if (comm->me == 0)
+    utils::logmesg(lmp,"Using type {} for bond particles\n",bptype);
+
+  // set bond and bond particle types in fix srp
+  // bonds of this type will be represented by bond particles
+  // if bond type is 0, then all bonds have bond particles
+  // btype = bond type
+
+  char c0[20];
+  char* arg0[2];
+  sprintf(c0, "%d", btype);
+  arg0[0] = (char *) "btype";
+  arg0[1] = c0;
+  f_srp->modify_params(2, arg0);
+
+  // bptype = bond particle type
+  sprintf(c0, "%d", bptype);
+  arg0[0] = (char *) "bptype";
+  arg0[1] = c0;
+  f_srp->modify_params(2, arg0);
+
+  // if using fix bond/break, set id of fix bond/break in fix srp
+  // idbreak = id of fix bond break
+  if (bond_break) {
+    sprintf(c0, "%s", idbreak);
+    arg0[0] = (char *) "bond/break";
+    arg0[1] = c0;
+    f_srp->modify_params(2, arg0);
+  }
+
+  // if using fix bond/create, set id of fix bond/create in fix srp
+  // idcreate = id of fix bond break
+  if (bond_create) {
+    sprintf(c0, "%s", idcreate);
+    arg0[0] = (char *) "bond/create";
+    arg0[1] = c0;
+    f_srp->modify_params(2, arg0);
+  }
+
+  // bond particles do not contribute to energy or virial
+  // bond particles do not belong to group all
+  // but thermo normalization is by nall
+  // therefore should turn off normalization
+  char *arg1[2];
+  arg1[0] = (char *) "norm";
+  arg1[1] = (char *) "no";
+  output->thermo->modify_params(2, arg1);
+  if (comm->me == 0) error->message(FLERR,"Thermo normalization turned off by pair srp/react");
+
+  neighbor->request(this,instance_me);
+}
diff --git a/src/MISC/pair_srp_react.h b/src/MISC/pair_srp_react.h
new file mode 100644
index 0000000000..95a8163900
--- /dev/null
+++ b/src/MISC/pair_srp_react.h
@@ -0,0 +1,41 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(srp/react,PairSRPREACT);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_SRP_REACT_H
+#define LMP_PAIR_SRP_REACT_H
+
+#include "pair_srp.h"
+
+namespace LAMMPS_NS {
+
+class PairSRPREACT : public PairSRP {
+ public:
+  PairSRPREACT(class LAMMPS *);
+  ~PairSRPREACT() override;
+  void settings(int, char **) override;
+  void init_style() override;
+
+ private:
+  char *idbreak;
+  char *idcreate;
+  bool bond_create, bond_break;
+};
+}    // namespace LAMMPS_NS
+#endif
+#endif
diff --git a/src/MISC/pair_tracker.cpp b/src/MISC/pair_tracker.cpp
index df49811a10..e24e8f3265 100644
--- a/src/MISC/pair_tracker.cpp
+++ b/src/MISC/pair_tracker.cpp
@@ -300,7 +300,7 @@ void PairTracker::settings(int narg, char **arg)
   fix_store_local = dynamic_cast<FixStoreLocal *>(modify->get_fix_by_id(id_fix_store_local));
   if (!fix_store_local)
     fix_store_local = dynamic_cast<FixStoreLocal *>(modify->add_fix(
-        fmt::format("{} all STORE_LOCAL {} {}", id_fix_store_local, store_local_freq, nvalues)));
+        fmt::format("{} all STORE/LOCAL {} {}", id_fix_store_local, store_local_freq, nvalues)));
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/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);
diff --git a/src/ML-SNAP/compute_grid.cpp b/src/ML-SNAP/compute_grid.cpp
index 7a5ffe1e24..bedd8a04f4 100644
--- a/src/ML-SNAP/compute_grid.cpp
+++ b/src/ML-SNAP/compute_grid.cpp
@@ -235,8 +235,8 @@ void ComputeGrid::set_grid_local()
 
 double ComputeGrid::memory_usage()
 {
-  double nbytes = size_array_rows * size_array_cols * sizeof(double);    // grid
-  nbytes += size_array_rows * size_array_cols * sizeof(double);          // gridall
-  nbytes += size_array_cols * ngridlocal * sizeof(double);               // gridlocal
+  double nbytes = (double) size_array_rows * size_array_cols * sizeof(double);    // grid
+  nbytes += (double) size_array_rows * size_array_cols * sizeof(double);          // gridall
+  nbytes += (double) size_array_cols * ngridlocal * sizeof(double);               // gridlocal
   return nbytes;
 }
diff --git a/src/ML-SNAP/compute_grid_local.cpp b/src/ML-SNAP/compute_grid_local.cpp
index 48714962ac..0fa9440a02 100644
--- a/src/ML-SNAP/compute_grid_local.cpp
+++ b/src/ML-SNAP/compute_grid_local.cpp
@@ -265,6 +265,6 @@ void ComputeGridLocal::assign_coords()
 
 double ComputeGridLocal::memory_usage()
 {
-  int nbytes = size_local_rows * size_local_cols * sizeof(double);    // gridlocal
+  double nbytes = (double) size_local_rows * size_local_cols * sizeof(double);    // gridlocal
   return nbytes;
 }
diff --git a/src/ML-SNAP/compute_sna_grid.cpp b/src/ML-SNAP/compute_sna_grid.cpp
index 497390f99a..dbce35ae08 100644
--- a/src/ML-SNAP/compute_sna_grid.cpp
+++ b/src/ML-SNAP/compute_sna_grid.cpp
@@ -292,7 +292,7 @@ void ComputeSNAGrid::compute_array()
         }
       }
 
-  memset(&grid[0][0], 0, size_array_rows * size_array_cols * sizeof(double));
+  memset(&grid[0][0], 0, sizeof(double) * size_array_rows * size_array_cols);
 
   for (int iz = nzlo; iz <= nzhi; iz++)
     for (int iy = nylo; iy <= nyhi; iy++)
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
 
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index d1f75f8382..5d2f3666bc 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -14,17 +14,17 @@
 
 #include "compute_snap.h"
 
-#include "sna.h"
 #include "atom.h"
-#include "update.h"
-#include "modify.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "force.h"
-#include "pair.h"
 #include "comm.h"
-#include "memory.h"
 #include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neighbor.h"
+#include "pair.h"
+#include "sna.h"
+#include "update.h"
 
 #include <cstring>
 
@@ -57,6 +57,8 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   switchflag = 1;
   bzeroflag = 1;
   quadraticflag = 0;
+  bikflag = 0;
+  dgradflag = 0;
   chemflag = 0;
   bnormflag = 0;
   wselfallflag = 0;
@@ -73,11 +75,9 @@ ComputeSnap::ComputeSnap(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);
+    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);
+    wjelem[i + 1] = utils::numeric(FLERR, arg[6 + ntypes + i], false, lmp);
 
   // construct cutsq
 
@@ -139,8 +139,16 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
       if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
       wselfallflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg], "switchinnerflag") == 0) {
+    } else if (strcmp(arg[iarg], "bikflag") == 0) {
       if (iarg + 2 > narg) error->all(FLERR, "Illegal compute {} command", style);
+      bikflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"dgradflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR,"Illegal compute snap command");
+      dgradflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"switchinnerflag") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR,"Illegal compute snap command");
       switchinnerflag = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "sinner") == 0) {
@@ -175,6 +183,12 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
         "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword",
         style);
 
+  if (dgradflag && !bikflag)
+    error->all(FLERR,"Illegal compute snap command: dgradflag=1 requires bikflag=1");
+
+  if (dgradflag && quadraticflag)
+    error->all(FLERR,"Illegal compute snap command: dgradflag=1 not implemented for quadratic SNAP");
+
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
 
@@ -191,8 +205,14 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   natoms = atom->natoms;
   bik_rows = 1;
   if (bikflag) bik_rows = natoms;
-  size_array_rows = bik_rows+ndims_force*natoms+ndims_virial;
-  size_array_cols = nvalues*atom->ntypes+1;
+  dgrad_rows = ndims_force*natoms;
+  size_array_rows = bik_rows+dgrad_rows + ndims_virial;
+  if (dgradflag) {
+    size_array_rows = bik_rows + 3*natoms*natoms + 1;
+    size_array_cols = nvalues + 3;
+    error->warning(FLERR,"dgradflag=1 creates a N^2 array, beware of large systems.");
+  }
+  else size_array_cols = nvalues*atom->ntypes + 1;
   lastcol = size_array_cols-1;
 
   ndims_peratom = ndims_force;
@@ -302,9 +322,8 @@ void ComputeSnap::compute_array()
   // clear local peratom array
 
   for (int i = 0; i < ntotal; i++)
-    for (int icoeff = 0; icoeff < size_peratom; icoeff++) {
+    for (int icoeff = 0; icoeff < size_peratom; icoeff++)
       snap_peratom[i][icoeff] = 0.0;
-    }
 
   // invoke full neighbor list (will copy or build if necessary)
 
@@ -341,7 +360,36 @@ void ComputeSnap::compute_array()
       const int typeoffset_local = ndims_peratom*nvalues*(itype-1);
       const int typeoffset_global = nvalues*(itype-1);
 
-      // insure rij, inside, and typej  are of size jnum
+      if (dgradflag) {
+
+        // dBi/dRi tags
+
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][2] = 0;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][0] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][1] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][2] = 1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][0] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][1] = atom->tag[i]-1;
+        snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][2] = 2;
+
+        // dBi/dRj tags
+
+        for (int j=0; j<natoms; j++) {
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = j;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][2] = 0;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 1][0] = atom->tag[i]-1;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 1][1] = j;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 1][2] = 1;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 2][0] = atom->tag[i]-1;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 2][1] = j;
+          snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 2][2] = 2;
+        }
+      }
+
+      // insure rij, inside, and typej are of size jnum
 
       snaptr->grow_rij(jnum);
 
@@ -350,7 +398,9 @@ void ComputeSnap::compute_array()
       // typej = types of neighbors of I within cutoff
       // note Rij sign convention => dU/dRij = dU/dRj = -dU/dRi
 
-      int ninside = 0;
+      // assign quantities in snaptr
+
+      int ninside=0;
       for (int jj = 0; jj < jnum; jj++) {
         int j = jlist[jj];
         j &= NEIGHMASK;
@@ -379,64 +429,54 @@ void ComputeSnap::compute_array()
         }
       }
 
+      // compute bispectrum for atom i
+
       snaptr->compute_ui(ninside, ielem);
       snaptr->compute_zi();
       snaptr->compute_bi(ielem);
 
+      // loop over neighbors for descriptors derivatives
+
       for (int jj = 0; jj < ninside; jj++) {
         const int j = snaptr->inside[jj];
+
         snaptr->compute_duidrj(jj);
         snaptr->compute_dbidrj();
 
-        // Accumulate dBi/dRi, -dBi/dRj
+        // accumulate dBi/dRi, -dBi/dRj
 
-        double *snadi = snap_peratom[i]+typeoffset_local;
-        double *snadj = snap_peratom[j]+typeoffset_local;
+        if (!dgradflag) {
 
-        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          snadi[icoeff] += snaptr->dblist[icoeff][0];
-          snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
-          snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
-          snadj[icoeff] -= snaptr->dblist[icoeff][0];
-          snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
-          snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
-        }
+          double *snadi = snap_peratom[i]+typeoffset_local;
+          double *snadj = snap_peratom[j]+typeoffset_local;
 
-        if (quadraticflag) {
-          const int quadraticoffset = ncoeff;
-          snadi += quadraticoffset;
-          snadj += quadraticoffset;
-          int ncount = 0;
           for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-            double bi = snaptr->blist[icoeff];
-            double bix = snaptr->dblist[icoeff][0];
-            double biy = snaptr->dblist[icoeff][1];
-            double biz = snaptr->dblist[icoeff][2];
 
-            // diagonal elements of quadratic matrix
+            snadi[icoeff] += snaptr->dblist[icoeff][0];
+            snadi[icoeff+yoffset] += snaptr->dblist[icoeff][1];
+            snadi[icoeff+zoffset] += snaptr->dblist[icoeff][2];
 
-            double dbxtmp = bi*bix;
-            double dbytmp = bi*biy;
-            double dbztmp = bi*biz;
+            snadj[icoeff] -= snaptr->dblist[icoeff][0];
+            snadj[icoeff+yoffset] -= snaptr->dblist[icoeff][1];
+            snadj[icoeff+zoffset] -= snaptr->dblist[icoeff][2];
+          }
 
-            snadi[ncount] +=         dbxtmp;
-            snadi[ncount+yoffset] += dbytmp;
-            snadi[ncount+zoffset] += dbztmp;
-            snadj[ncount] -=         dbxtmp;
-            snadj[ncount+yoffset] -= dbytmp;
-            snadj[ncount+zoffset] -= dbztmp;
+          if (quadraticflag) {
+            const int quadraticoffset = ncoeff;
+            snadi += quadraticoffset;
+            snadj += quadraticoffset;
+            int ncount = 0;
+            for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+              double bi = snaptr->blist[icoeff];
+              double bix = snaptr->dblist[icoeff][0];
+              double biy = snaptr->dblist[icoeff][1];
+              double biz = snaptr->dblist[icoeff][2];
 
-            ncount++;
+              // diagonal elements of quadratic matrix
 
-            // upper-triangular elements of quadratic matrix
-
-            for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-              double dbxtmp = bi*snaptr->dblist[jcoeff][0]
-                + bix*snaptr->blist[jcoeff];
-              double dbytmp = bi*snaptr->dblist[jcoeff][1]
-                + biy*snaptr->blist[jcoeff];
-              double dbztmp = bi*snaptr->dblist[jcoeff][2]
-                + biz*snaptr->blist[jcoeff];
+              double dbxtmp = bi*bix;
+              double dbytmp = bi*biy;
+              double dbztmp = bi*biz;
 
               snadi[ncount] +=         dbxtmp;
               snadi[ncount+yoffset] += dbytmp;
@@ -446,60 +486,119 @@ void ComputeSnap::compute_array()
               snadj[ncount+zoffset] -= dbztmp;
 
               ncount++;
+
+              // upper-triangular elements of quadratic matrix
+
+              for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+                double dbxtmp = bi*snaptr->dblist[jcoeff][0]
+                              + bix*snaptr->blist[jcoeff];
+                double dbytmp = bi*snaptr->dblist[jcoeff][1]
+                              + biy*snaptr->blist[jcoeff];
+                double dbztmp = bi*snaptr->dblist[jcoeff][2]
+                              + biz*snaptr->blist[jcoeff];
+
+                snadi[ncount] +=         dbxtmp;
+                snadi[ncount+yoffset] += dbytmp;
+                snadi[ncount+zoffset] += dbztmp;
+                snadj[ncount] -=         dbxtmp;
+                snadj[ncount+yoffset] -= dbytmp;
+                snadj[ncount+zoffset] -= dbztmp;
+
+                ncount++;
+              }
+            }
+          }
+        } else {
+
+            for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+
+              // add to snap array for this proc
+
+              // dBi/dRj
+
+              snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] -= snaptr->dblist[icoeff][0];
+              snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] -= snaptr->dblist[icoeff][1];
+              snap[bik_rows + ((atom->tag[j]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] -= snaptr->dblist[icoeff][2];
+
+              // dBi/dRi
+
+              snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 0][icoeff+3] += snaptr->dblist[icoeff][0];
+              snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 1][icoeff+3] += snaptr->dblist[icoeff][1];
+              snap[bik_rows + ((atom->tag[i]-1)*3*natoms) + 3*(atom->tag[i]-1) + 2][icoeff+3] += snaptr->dblist[icoeff][2];
+            }
+          }
+      } // loop over jj inside
+
+      // accumulate Bi
+
+      if (!dgradflag) {
+
+        // linear contributions
+
+        int k = typeoffset_global;
+        for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+          snap[irow][k++] += snaptr->blist[icoeff];
+
+          // quadratic contributions
+
+          if (quadraticflag) {
+            for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+              double bveci = snaptr->blist[icoeff];
+              snap[irow][k++] += 0.5*bveci*bveci;
+              for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+                double bvecj = snaptr->blist[jcoeff];
+                snap[irow][k++] += bveci*bvecj;
+              }
             }
           }
 
+      } else {
+          int k = 3;
+          for (int icoeff = 0; icoeff < ncoeff; icoeff++)
+          snap[irow][k++] += snaptr->blist[icoeff];
         }
-      }
-
-      // Accumulate Bi
-
-      // linear contributions
-
-      int k = typeoffset_global;
-      for (int icoeff = 0; icoeff < ncoeff; icoeff++)
-        snap[irow][k++] += snaptr->blist[icoeff];
-
-      // quadratic contributions
-
-      if (quadraticflag) {
-        for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-          double bveci = snaptr->blist[icoeff];
-          snap[irow][k++] += 0.5*bveci*bveci;
-          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-            double bvecj = snaptr->blist[jcoeff];
-            snap[irow][k++] += bveci*bvecj;
-          }
-        }
-      }
     }
-  }
+  } // for (int ii = 0; ii < inum; ii++) {
 
   // accumulate bispectrum force contributions to global array
 
-  for (int itype = 0; itype < atom->ntypes; itype++) {
-    const int typeoffset_local = ndims_peratom*nvalues*itype;
-    const int typeoffset_global = nvalues*itype;
-    for (int icoeff = 0; icoeff < nvalues; icoeff++) {
-      for (int i = 0; i < ntotal; i++) {
-        double *snadi = snap_peratom[i]+typeoffset_local;
-        int iglobal = atom->tag[i];
-        int irow = 3*(iglobal-1)+bik_rows;
-        snap[irow++][icoeff+typeoffset_global] += snadi[icoeff];
-        snap[irow++][icoeff+typeoffset_global] += snadi[icoeff+yoffset];
-        snap[irow][icoeff+typeoffset_global] += snadi[icoeff+zoffset];
+  if (!dgradflag) {
+    for (int itype = 0; itype < atom->ntypes; itype++) {
+      const int typeoffset_local = ndims_peratom*nvalues*itype;
+      const int typeoffset_global = nvalues*itype;
+      for (int icoeff = 0; icoeff < nvalues; icoeff++) {
+        for (int i = 0; i < ntotal; i++) {
+          double *snadi = snap_peratom[i]+typeoffset_local;
+          int iglobal = atom->tag[i];
+          int irow = 3*(iglobal-1)+bik_rows;
+          snap[irow++][icoeff+typeoffset_global] += snadi[icoeff];
+          snap[irow++][icoeff+typeoffset_global] += snadi[icoeff+yoffset];
+          snap[irow][icoeff+typeoffset_global] += snadi[icoeff+zoffset];
+        }
       }
     }
   }
 
  // accumulate forces to global array
 
-  for (int i = 0; i < atom->nlocal; i++) {
-    int iglobal = atom->tag[i];
-    int irow = 3*(iglobal-1)+bik_rows;
-    snap[irow++][lastcol] = atom->f[i][0];
-    snap[irow++][lastcol] = atom->f[i][1];
-    snap[irow][lastcol] = atom->f[i][2];
+  if (!dgradflag) {
+    for (int i = 0; i < atom->nlocal; i++) {
+      int iglobal = atom->tag[i];
+      int irow = 3*(iglobal-1)+bik_rows;
+      snap[irow++][lastcol] = atom->f[i][0];
+      snap[irow++][lastcol] = atom->f[i][1];
+      snap[irow][lastcol] = atom->f[i][2];
+    }
+  } else {
+
+    // for dgradflag=1, put forces at first 3 columns of bik rows
+
+    for (int i=0; i<atom->nlocal; i++) {
+      int iglobal = atom->tag[i];
+      snap[iglobal-1][0+0] = atom->f[i][0];
+      snap[iglobal-1][0+1] = atom->f[i][1];
+      snap[iglobal-1][0+2] = atom->f[i][2];
+    }
   }
 
   // accumulate bispectrum virial contributions to global array
@@ -511,22 +610,34 @@ void ComputeSnap::compute_array()
   MPI_Allreduce(&snap[0][0],&snapall[0][0],size_array_rows*size_array_cols,MPI_DOUBLE,MPI_SUM,world);
 
   // assign energy to last column
-  for (int i = 0; i < bik_rows; i++) snapall[i][lastcol] = 0;
-  int irow = 0;
-  double reference_energy = c_pe->compute_scalar();
-  snapall[irow][lastcol] = reference_energy;
+
+  if (!dgradflag) {
+    for (int i = 0; i < bik_rows; i++) snapall[i][lastcol] = 0;
+    int irow = 0;
+    double reference_energy = c_pe->compute_scalar();
+    snapall[irow][lastcol] = reference_energy;
+  } else {
+
+    // assign reference energy right after the dgrad rows, first column
+
+    int irow = bik_rows + 3*natoms*natoms;
+    double reference_energy = c_pe->compute_scalar();
+    snapall[irow][0] = reference_energy;
+  }
 
   // assign virial stress to last column
   // switch to Voigt notation
 
-  c_virial->compute_vector();
-  irow += 3*natoms+bik_rows;
-  snapall[irow++][lastcol] = c_virial->vector[0];
-  snapall[irow++][lastcol] = c_virial->vector[1];
-  snapall[irow++][lastcol] = c_virial->vector[2];
-  snapall[irow++][lastcol] = c_virial->vector[5];
-  snapall[irow++][lastcol] = c_virial->vector[4];
-  snapall[irow][lastcol] = c_virial->vector[3];
+  if (!dgradflag) {
+    c_virial->compute_vector();
+    int irow = 3*natoms+bik_rows;
+    snapall[irow++][lastcol] = c_virial->vector[0];
+    snapall[irow++][lastcol] = c_virial->vector[1];
+    snapall[irow++][lastcol] = c_virial->vector[2];
+    snapall[irow++][lastcol] = c_virial->vector[5];
+    snapall[irow++][lastcol] = c_virial->vector[4];
+    snapall[irow][lastcol] = c_virial->vector[3];
+  }
 
 }
 
@@ -537,7 +648,13 @@ void ComputeSnap::compute_array()
 
 void ComputeSnap::dbdotr_compute()
 {
+
+  // no virial terms for dgrad yet
+
+  if (dgradflag) return;
+
   double **x = atom->x;
+
   int irow0 = bik_rows+ndims_force*natoms;
 
   // sum over bispectrum contributions to forces
diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index 9f4162d6c4..0a9af58519 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -52,8 +52,7 @@ class ComputeSnap : public Compute {
   class SNA *snaptr;
   double cutmax;
   int quadraticflag;
-  int bikflag;
-  int bik_rows;
+  int bikflag, bik_rows, dgradflag, dgrad_rows;
 
   Compute *c_pe;
   Compute *c_virial;
diff --git a/src/ML-SNAP/sna.cpp b/src/ML-SNAP/sna.cpp
index 33937b9c45..123c16e2ac 100644
--- a/src/ML-SNAP/sna.cpp
+++ b/src/ML-SNAP/sna.cpp
@@ -1595,4 +1595,3 @@ double SNA::compute_dsfac(double r, double rcut, double sinner, double dinner)
 
   return dsfac;
 }
-
diff --git a/src/MOLFILE/dump_molfile.cpp b/src/MOLFILE/dump_molfile.cpp
index 8cc28ab88e..9d2c7bbadb 100644
--- a/src/MOLFILE/dump_molfile.cpp
+++ b/src/MOLFILE/dump_molfile.cpp
@@ -420,11 +420,7 @@ int DumpMolfile::modify_param(int narg, char **arg)
     }
 
     typenames = new char*[ntypes+1];
-    for (int itype = 1; itype <= ntypes; itype++) {
-      int n = strlen(arg[itype]) + 1;
-      typenames[itype] = new char[n];
-      strcpy(typenames[itype],arg[itype]);
-    }
+    for (int itype = 1; itype <= ntypes; itype++) typenames[itype] = utils::strdup(arg[itype]);
 
     return ntypes+1;
   }
diff --git a/src/MOLFILE/molfile_interface.cpp b/src/MOLFILE/molfile_interface.cpp
index 1844afc55e..e6114e1b68 100644
--- a/src/MOLFILE/molfile_interface.cpp
+++ b/src/MOLFILE/molfile_interface.cpp
@@ -387,9 +387,7 @@ void MolfileInterface::forget_plugin()
   _dso = nullptr;
 
   delete[] _name;
-    _name = new char[5];
-  strcpy(_name,"none");
-
+  _name = utils::strdup("none");
   _caps = M_NONE;
 }
 
diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp
index 3035e3a106..c275b387db 100644
--- a/src/MPIIO/dump_atom_mpiio.cpp
+++ b/src/MPIIO/dump_atom_mpiio.cpp
@@ -71,14 +71,12 @@ void DumpAtomMPIIO::openfile()
     filecurrent = utils::strdup(utils::star_subst(filecurrent, update->ntimestep, padflag));
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent) + 1];
-        strcpy(nameslist[numfiles], filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent) + 1];
-        strcpy(nameslist[fileidx], filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/MPIIO/dump_cfg_mpiio.cpp b/src/MPIIO/dump_cfg_mpiio.cpp
index 540492b6f4..a20ba624d6 100644
--- a/src/MPIIO/dump_cfg_mpiio.cpp
+++ b/src/MPIIO/dump_cfg_mpiio.cpp
@@ -84,14 +84,12 @@ void DumpCFGMPIIO::openfile()
     filecurrent = utils::strdup(utils::star_subst(filecurrent, update->ntimestep, padflag));
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[numfiles],filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[fileidx],filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp
index 34306db122..f07c1e19d6 100644
--- a/src/MPIIO/dump_custom_mpiio.cpp
+++ b/src/MPIIO/dump_custom_mpiio.cpp
@@ -74,14 +74,12 @@ void DumpCustomMPIIO::openfile()
     filecurrent = utils::strdup(utils::star_subst(filecurrent, update->ntimestep, padflag));
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent) + 1];
-        strcpy(nameslist[numfiles], filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent) + 1];
-        strcpy(nameslist[fileidx], filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/MPIIO/dump_xyz_mpiio.cpp b/src/MPIIO/dump_xyz_mpiio.cpp
index b134fbd35b..3225e397cc 100644
--- a/src/MPIIO/dump_xyz_mpiio.cpp
+++ b/src/MPIIO/dump_xyz_mpiio.cpp
@@ -73,14 +73,12 @@ void DumpXYZMPIIO::openfile()
     filecurrent = utils::strdup(utils::star_subst(filecurrent, update->ntimestep, padflag));
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[numfiles],filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[fileidx],filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/Makefile b/src/Makefile
index 649a1ad002..3074b0f6b8 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -50,6 +50,7 @@ endif
 
 PACKAGE = \
 	adios \
+	amoeba \
 	asphere \
 	awpmd \
 	bocs \
@@ -57,7 +58,7 @@ PACKAGE = \
         bpm \
 	brownian \
 	cg-dna \
-	cg-sdk \
+	cg-spica \
 	class2 \
 	colloid \
 	colvars \
@@ -146,13 +147,14 @@ PACKAGE = \
 PACKBASIC = kspace manybody molecule rigid
 
 PACKMOST = \
+	amoeba \
 	asphere \
 	bocs \
 	body \
 	bpm \
         brownian \
 	cg-dna \
-	cg-sdk \
+	cg-spica \
 	class2 \
 	colloid \
 	coreshell \
diff --git a/src/OPENMP/angle_sdk_omp.cpp b/src/OPENMP/angle_spica_omp.cpp
similarity index 91%
rename from src/OPENMP/angle_sdk_omp.cpp
rename to src/OPENMP/angle_spica_omp.cpp
index e82121959b..f6198eab50 100644
--- a/src/OPENMP/angle_sdk_omp.cpp
+++ b/src/OPENMP/angle_spica_omp.cpp
@@ -17,32 +17,32 @@
 ------------------------------------------------------------------------- */
 
 #include "omp_compat.h"
-#include "angle_sdk_omp.h"
+#include "angle_spica_omp.h"
 #include <cmath>
 #include "atom.h"
 #include "neighbor.h"
 
 #include "comm.h"
 #include "force.h"
-#include "lj_sdk_common.h"
+#include "lj_spica_common.h"
 
 #include "suffix.h"
 using namespace LAMMPS_NS;
-using namespace LJSDKParms;
+using namespace LJSPICAParms;
 
 #define SMALL 0.001
 
 /* ---------------------------------------------------------------------- */
 
-AngleSDKOMP::AngleSDKOMP(class LAMMPS *lmp)
-  : AngleSDK(lmp), ThrOMP(lmp,THR_ANGLE)
+AngleSPICAOMP::AngleSPICAOMP(class LAMMPS *lmp)
+  : AngleSPICA(lmp), ThrOMP(lmp,THR_ANGLE)
 {
   suffix_flag |= Suffix::OMP;
 }
 
 /* ---------------------------------------------------------------------- */
 
-void AngleSDKOMP::compute(int eflag, int vflag)
+void AngleSPICAOMP::compute(int eflag, int vflag)
 {
   ev_init(eflag,vflag);
 
@@ -81,7 +81,7 @@ void AngleSDKOMP::compute(int eflag, int vflag)
 }
 
 template <int EVFLAG, int EFLAG, int NEWTON_BOND>
-void AngleSDKOMP::eval(int nfrom, int nto, ThrData * const thr)
+void AngleSPICAOMP::eval(int nfrom, int nto, ThrData * const thr)
 {
   int i1,i2,i3,n,type;
   double delx1,dely1,delz1,delx2,dely2,delz2,delx3,dely3,delz3;
@@ -171,6 +171,13 @@ void AngleSDKOMP::eval(int nfrom, int nto, ThrData * const thr)
 
           f13 = r6inv*(lj1[type1][type3]*r6inv - lj2[type1][type3]);
           if (EFLAG) e13 = r6inv*(lj3[type1][type3]*r6inv - lj4[type1][type3]);
+
+        } else if (ljt == LJ12_5) {
+          const double r5inv = r2inv*r2inv*sqrt(r2inv);
+          const double r7inv = r5inv*r2inv;
+
+          f13 = r5inv*(lj1[type1][type3]*r7inv - lj2[type1][type3]);
+          if (EFLAG) e13 = r5inv*(lj3[type1][type3]*r7inv - lj4[type1][type3]);
         }
 
         // make sure energy is 0.0 at the cutoff.
diff --git a/src/OPENMP/angle_sdk_omp.h b/src/OPENMP/angle_spica_omp.h
similarity index 82%
rename from src/OPENMP/angle_sdk_omp.h
rename to src/OPENMP/angle_spica_omp.h
index c4d12787f9..a6186c3f5e 100644
--- a/src/OPENMP/angle_sdk_omp.h
+++ b/src/OPENMP/angle_spica_omp.h
@@ -17,22 +17,23 @@
 
 #ifdef ANGLE_CLASS
 // clang-format off
-AngleStyle(sdk/omp,AngleSDKOMP);
+AngleStyle(spica/omp,AngleSPICAOMP);
+AngleStyle(sdk/omp,AngleSPICAOMP);
 // clang-format on
 #else
 
-#ifndef LMP_ANGLE_SDK_OMP_H
-#define LMP_ANGLE_SDK_OMP_H
+#ifndef LMP_ANGLE_SPICA_OMP_H
+#define LMP_ANGLE_SPICA_OMP_H
 
-#include "angle_sdk.h"
+#include "angle_spica.h"
 #include "thr_omp.h"
 
 namespace LAMMPS_NS {
 
-class AngleSDKOMP : public AngleSDK, public ThrOMP {
+class AngleSPICAOMP : public AngleSPICA, public ThrOMP {
 
  public:
-  AngleSDKOMP(class LAMMPS *lmp);
+  AngleSPICAOMP(class LAMMPS *lmp);
   void compute(int, int) override;
 
  private:
diff --git a/src/OPENMP/npair_halffull_newtoff_trim_omp.cpp b/src/OPENMP/npair_halffull_newtoff_trim_omp.cpp
new file mode 100644
index 0000000000..20d497d53e
--- /dev/null
+++ b/src/OPENMP/npair_halffull_newtoff_trim_omp.cpp
@@ -0,0 +1,111 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_halffull_newtoff_trim_omp.h"
+
+#include "atom.h"
+#include "error.h"
+#include "my_page.h"
+#include "neigh_list.h"
+#include "npair_omp.h"
+
+#include "omp_compat.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairHalffullNewtoffTrimOmp::NPairHalffullNewtoffTrimOmp(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   build half list from full list and trim to shorter cutoff
+   pair stored once if i,j are both owned and i < j
+   pair stored by me if j is ghost (also stored by proc owning j)
+   works if full list is a skip list
+------------------------------------------------------------------------- */
+
+void NPairHalffullNewtoffTrimOmp::build(NeighList *list)
+{
+  const int inum_full = list->listfull->inum;
+
+  NPAIR_OMP_INIT;
+
+#if defined(_OPENMP)
+#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
+#endif
+  NPAIR_OMP_SETUP(inum_full);
+
+  int i,j,ii,jj,n,jnum,joriginal;
+  int *neighptr,*jlist;
+  double xtmp,ytmp,ztmp;
+  double delx,dely,delz,rsq;
+
+  double **x = atom->x;
+
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+  int *ilist_full = list->listfull->ilist;
+  int *numneigh_full = list->listfull->numneigh;
+  int **firstneigh_full = list->listfull->firstneigh;
+
+  // each thread has its own page allocator
+  MyPage<int> &ipage = list->ipage[tid];
+  ipage.reset();
+
+  double cutsq_custom = cutoff_custom * cutoff_custom;
+
+  // loop over atoms in full list
+
+  for (ii = ifrom; ii < ito; ii++) {
+
+    n = 0;
+    neighptr = ipage.vget();
+
+    // loop over parent full list
+
+    i = ilist_full[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    jlist = firstneigh_full[i];
+    jnum = numneigh_full[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      joriginal = jlist[jj];
+      j = joriginal & NEIGHMASK;
+
+      // trim to shorter cutoff
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+
+      if (rsq > cutsq_custom) continue;
+
+      if (j > i) neighptr[n++] = joriginal;
+    }
+
+    ilist[ii] = i;
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage.vgot(n);
+    if (ipage.status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+  NPAIR_OMP_CLOSE;
+  list->inum = inum_full;
+}
diff --git a/src/OPENMP/npair_halffull_newtoff_trim_omp.h b/src/OPENMP/npair_halffull_newtoff_trim_omp.h
new file mode 100644
index 0000000000..6d701b5cb6
--- /dev/null
+++ b/src/OPENMP/npair_halffull_newtoff_trim_omp.h
@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(halffull/newtoff/trim/omp,
+           NPairHalffullNewtoffTrimOmp,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_TRIM | NP_OMP);
+
+NPairStyle(halffull/newtoff/skip/trim/omp,
+           NPairHalffullNewtoffTrimOmp,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_OMP);
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_HALFFULL_NEWTOFF_TRIM_OMP_H
+#define LMP_NPAIR_HALFFULL_NEWTOFF_TRIM_OMP_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairHalffullNewtoffTrimOmp : public NPair {
+ public:
+  NPairHalffullNewtoffTrimOmp(class LAMMPS *);
+  void build(class NeighList *) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/OPENMP/npair_halffull_newton_trim_omp.cpp b/src/OPENMP/npair_halffull_newton_trim_omp.cpp
new file mode 100644
index 0000000000..cefca47a5e
--- /dev/null
+++ b/src/OPENMP/npair_halffull_newton_trim_omp.cpp
@@ -0,0 +1,120 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_halffull_newton_trim_omp.h"
+
+#include "atom.h"
+#include "error.h"
+#include "my_page.h"
+#include "neigh_list.h"
+#include "npair_omp.h"
+
+#include "omp_compat.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairHalffullNewtonTrimOmp::NPairHalffullNewtonTrimOmp(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   build half list from full list and trim to shorter cutoff
+   pair stored once if i,j are both owned and i < j
+   if j is ghost, only store if j coords are "above and to the right" of i
+   works if full list is a skip list
+------------------------------------------------------------------------- */
+
+void NPairHalffullNewtonTrimOmp::build(NeighList *list)
+{
+  const int inum_full = list->listfull->inum;
+
+  NPAIR_OMP_INIT;
+#if defined(_OPENMP)
+#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
+#endif
+  NPAIR_OMP_SETUP(inum_full);
+
+  int i,j,ii,jj,n,jnum,joriginal;
+  int *neighptr,*jlist;
+  double xtmp,ytmp,ztmp;
+  double delx,dely,delz,rsq;
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+  int *ilist_full = list->listfull->ilist;
+  int *numneigh_full = list->listfull->numneigh;
+  int **firstneigh_full = list->listfull->firstneigh;
+
+  // each thread has its own page allocator
+  MyPage<int> &ipage = list->ipage[tid];
+  ipage.reset();
+
+  double cutsq_custom = cutoff_custom * cutoff_custom;
+
+  // loop over parent full list
+
+  for (ii = ifrom; ii < ito; ii++) {
+
+    n = 0;
+    neighptr = ipage.vget();
+
+    i = ilist_full[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    // loop over full neighbor list
+
+    jlist = firstneigh_full[i];
+    jnum = numneigh_full[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      joriginal = jlist[jj];
+      j = joriginal & NEIGHMASK;
+      if (j < nlocal) {
+        if (i > j) continue;
+      } else {
+        if (x[j][2] < ztmp) continue;
+        if (x[j][2] == ztmp) {
+          if (x[j][1] < ytmp) continue;
+          if (x[j][1] == ytmp && x[j][0] < xtmp) continue;
+        }
+      }
+
+      // trim to shorter cutoff
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+
+      if (rsq > cutsq_custom) continue;
+
+      neighptr[n++] = joriginal;
+    }
+
+    ilist[ii] = i;
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage.vgot(n);
+    if (ipage.status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+  NPAIR_OMP_CLOSE;
+  list->inum = inum_full;
+}
diff --git a/src/OPENMP/npair_halffull_newton_trim_omp.h b/src/OPENMP/npair_halffull_newton_trim_omp.h
new file mode 100644
index 0000000000..a774a68c2b
--- /dev/null
+++ b/src/OPENMP/npair_halffull_newton_trim_omp.h
@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(halffull/newton/trim/omp,
+           NPairHalffullNewtonTrimOmp,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
+           NP_ORTHO | NP_TRI| NP_TRIM | NP_OMP);
+
+NPairStyle(halffull/newton/skip/trim/omp,
+           NPairHalffullNewtonTrimOmp,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM | NP_OMP);
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_HALFFULL_NEWTON_TRIM_OMP_H
+#define LMP_NPAIR_HALFFULL_NEWTON_TRIM_OMP_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairHalffullNewtonTrimOmp : public NPair {
+ public:
+  NPairHalffullNewtonTrimOmp(class LAMMPS *);
+  void build(class NeighList *) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/OPENMP/npair_trim_omp.cpp b/src/OPENMP/npair_trim_omp.cpp
new file mode 100644
index 0000000000..4b3b835f8c
--- /dev/null
+++ b/src/OPENMP/npair_trim_omp.cpp
@@ -0,0 +1,108 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_trim_omp.h"
+
+#include "atom.h"
+#include "error.h"
+#include "my_page.h"
+#include "neigh_list.h"
+#include "npair_omp.h"
+
+#include "omp_compat.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairTrimOmp::NPairTrimOmp(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   trim from copy list to shorter cutoff
+------------------------------------------------------------------------- */
+
+void NPairTrimOmp::build(NeighList *list)
+{
+  const int inum_copy = list->listcopy->inum;
+
+  NPAIR_OMP_INIT;
+
+#if defined(_OPENMP)
+#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(list)
+#endif
+  NPAIR_OMP_SETUP(inum_copy);
+
+  int i,j,ii,jj,n,jnum,joriginal;
+  int *neighptr,*jlist;
+  double xtmp,ytmp,ztmp;
+  double delx,dely,delz,rsq;
+
+  double **x = atom->x;
+
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+  int *ilist_copy = list->listcopy->ilist;
+  int *numneigh_copy = list->listcopy->numneigh;
+  int **firstneigh_copy = list->listcopy->firstneigh;
+
+  // each thread has its own page allocator
+  MyPage<int> &ipage = list->ipage[tid];
+  ipage.reset();
+
+  double cutsq_custom = cutoff_custom * cutoff_custom;
+
+  // loop over atoms in copy list
+
+  for (ii = ifrom; ii < ito; ii++) {
+
+    n = 0;
+    neighptr = ipage.vget();
+
+    // loop over parent copy list
+
+    i = ilist_copy[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    jlist = firstneigh_copy[i];
+    jnum = numneigh_copy[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      joriginal = jlist[jj];
+      j = joriginal & NEIGHMASK;
+
+      // trim to shorter cutoff
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+
+      if (rsq > cutsq_custom) continue;
+
+      neighptr[n++] = joriginal;
+    }
+
+    ilist[ii] = i;
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage.vgot(n);
+    if (ipage.status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+  NPAIR_OMP_CLOSE;
+  list->inum = inum_copy;
+}
diff --git a/src/OPENMP/npair_trim_omp.h b/src/OPENMP/npair_trim_omp.h
new file mode 100644
index 0000000000..48cd9eb6a0
--- /dev/null
+++ b/src/OPENMP/npair_trim_omp.h
@@ -0,0 +1,39 @@
+/* -*- 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 NPAIR_CLASS
+// clang-format off
+NPairStyle(trim/omp,
+           NPairTrimOmp,
+           NP_COPY | NP_TRIM | NP_OMP)
+
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_TRIM_OMP_H
+#define LMP_NPAIR_TRIM_OMP_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairTrimOmp : public NPair {
+ public:
+  NPairTrimOmp(class LAMMPS *);
+  void build(class NeighList *) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/OPENMP/pair_eam_alloy_omp.cpp b/src/OPENMP/pair_eam_alloy_omp.cpp
index 4914186f46..5425be8356 100644
--- a/src/OPENMP/pair_eam_alloy_omp.cpp
+++ b/src/OPENMP/pair_eam_alloy_omp.cpp
@@ -138,14 +138,8 @@ void PairEAMAlloyOMP::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
-
-      //
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       values = reader.next_values(5);
       file->nrho = values.next_int();
diff --git a/src/OPENMP/pair_eam_fs_omp.cpp b/src/OPENMP/pair_eam_fs_omp.cpp
index ea7bb11794..9c99345a3b 100644
--- a/src/OPENMP/pair_eam_fs_omp.cpp
+++ b/src/OPENMP/pair_eam_fs_omp.cpp
@@ -138,14 +138,8 @@ void PairEAMFSOMP::read_file(char *filename)
         error->one(FLERR,"Incorrect element names in EAM potential file");
 
       file->elements = new char*[file->nelements];
-      for (int i = 0; i < file->nelements; i++) {
-        const std::string word = values.next_string();
-        const int n = word.length() + 1;
-        file->elements[i] = new char[n];
-        strcpy(file->elements[i], word.c_str());
-      }
-
-      //
+      for (int i = 0; i < file->nelements; i++)
+        file->elements[i] = utils::strdup(values.next_string());
 
       values = reader.next_values(5);
       file->nrho = values.next_int();
diff --git a/src/OPENMP/pair_lj_sdk_coul_long_omp.cpp b/src/OPENMP/pair_lj_spica_coul_long_omp.cpp
similarity index 89%
rename from src/OPENMP/pair_lj_sdk_coul_long_omp.cpp
rename to src/OPENMP/pair_lj_spica_coul_long_omp.cpp
index fff5d17b13..a0c90d872c 100644
--- a/src/OPENMP/pair_lj_sdk_coul_long_omp.cpp
+++ b/src/OPENMP/pair_lj_spica_coul_long_omp.cpp
@@ -13,8 +13,8 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "pair_lj_sdk_coul_long_omp.h"
-#include "lj_sdk_common.h"
+#include "pair_lj_spica_coul_long_omp.h"
+#include "lj_spica_common.h"
 
 #include "atom.h"
 #include "comm.h"
@@ -26,11 +26,11 @@
 
 #include "omp_compat.h"
 using namespace LAMMPS_NS;
-using namespace LJSDKParms;
+using namespace LJSPICAParms;
 /* ---------------------------------------------------------------------- */
 
-PairLJSDKCoulLongOMP::PairLJSDKCoulLongOMP(LAMMPS *lmp) :
-  PairLJSDKCoulLong(lmp), ThrOMP(lmp, THR_PAIR)
+PairLJSPICACoulLongOMP::PairLJSPICACoulLongOMP(LAMMPS *lmp) :
+  PairLJSPICACoulLong(lmp), ThrOMP(lmp, THR_PAIR)
 {
   suffix_flag |= Suffix::OMP;
   respa_enable = 0;
@@ -38,7 +38,7 @@ PairLJSDKCoulLongOMP::PairLJSDKCoulLongOMP(LAMMPS *lmp) :
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJSDKCoulLongOMP::compute(int eflag, int vflag)
+void PairLJSPICACoulLongOMP::compute(int eflag, int vflag)
 {
   ev_init(eflag,vflag);
 
@@ -78,7 +78,7 @@ void PairLJSDKCoulLongOMP::compute(int eflag, int vflag)
 /* ---------------------------------------------------------------------- */
 
 template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
-void PairLJSDKCoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
+void PairLJSPICACoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
 {
 
   const auto * _noalias const x = (dbl3_t *) atom->x[0];
@@ -195,6 +195,15 @@ void PairLJSDKCoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
             if (EFLAG)
               evdwl = r6inv*(lj3[itype][jtype]*r6inv
                              - lj4[itype][jtype]) - offset[itype][jtype];
+
+          } else if (ljt == LJ12_5) {
+            const double r5inv = r2inv*r2inv*sqrt(r2inv);
+            const double r7inv = r5inv*r2inv;
+            forcelj = r5inv*(lj1[itype][jtype]*r7inv
+                             - lj2[itype][jtype]);
+            if (EFLAG)
+              evdwl = r5inv*(lj3[itype][jtype]*r7inv
+                             - lj4[itype][jtype]) - offset[itype][jtype];
           }
 
           if (sbindex) {
@@ -228,10 +237,10 @@ void PairLJSDKCoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
 
 /* ---------------------------------------------------------------------- */
 
-double PairLJSDKCoulLongOMP::memory_usage()
+double PairLJSPICACoulLongOMP::memory_usage()
 {
   double bytes = memory_usage_thr();
-  bytes += PairLJSDKCoulLong::memory_usage();
+  bytes += PairLJSPICACoulLong::memory_usage();
 
   return bytes;
 }
diff --git a/src/OPENMP/pair_lj_sdk_coul_long_omp.h b/src/OPENMP/pair_lj_spica_coul_long_omp.h
similarity index 77%
rename from src/OPENMP/pair_lj_sdk_coul_long_omp.h
rename to src/OPENMP/pair_lj_spica_coul_long_omp.h
index d19139de26..0cc7c588cd 100644
--- a/src/OPENMP/pair_lj_sdk_coul_long_omp.h
+++ b/src/OPENMP/pair_lj_spica_coul_long_omp.h
@@ -17,22 +17,23 @@
 
 #ifdef PAIR_CLASS
 // clang-format off
-PairStyle(lj/sdk/coul/long/omp,PairLJSDKCoulLongOMP);
+PairStyle(lj/spica/coul/long/omp,PairLJSPICACoulLongOMP);
+PairStyle(lj/sdk/coul/long/omp,PairLJSPICACoulLongOMP);
 // clang-format on
 #else
 
-#ifndef LMP_PAIR_LJ_SDK_COUL_LONG_OMP_H
-#define LMP_PAIR_LJ_SDK_COUL_LONG_OMP_H
+#ifndef LMP_PAIR_LJ_SPICA_COUL_LONG_OMP_H
+#define LMP_PAIR_LJ_SPICA_COUL_LONG_OMP_H
 
-#include "pair_lj_sdk_coul_long.h"
+#include "pair_lj_spica_coul_long.h"
 #include "thr_omp.h"
 
 namespace LAMMPS_NS {
 
-class PairLJSDKCoulLongOMP : public PairLJSDKCoulLong, public ThrOMP {
+class PairLJSPICACoulLongOMP : public PairLJSPICACoulLong, public ThrOMP {
 
  public:
-  PairLJSDKCoulLongOMP(class LAMMPS *);
+  PairLJSPICACoulLongOMP(class LAMMPS *);
 
   void compute(int, int) override;
   double memory_usage() override;
diff --git a/src/OPENMP/pair_lj_sdk_coul_msm_omp.cpp b/src/OPENMP/pair_lj_spica_coul_msm_omp.cpp
similarity index 89%
rename from src/OPENMP/pair_lj_sdk_coul_msm_omp.cpp
rename to src/OPENMP/pair_lj_spica_coul_msm_omp.cpp
index 53c058fba1..b353361abe 100644
--- a/src/OPENMP/pair_lj_sdk_coul_msm_omp.cpp
+++ b/src/OPENMP/pair_lj_spica_coul_msm_omp.cpp
@@ -14,8 +14,8 @@
    This style is a simplified re-implementation of the CG/CMM pair style
 ------------------------------------------------------------------------- */
 
-#include "pair_lj_sdk_coul_msm_omp.h"
-#include "lj_sdk_common.h"
+#include "pair_lj_spica_coul_msm_omp.h"
+#include "lj_spica_common.h"
 
 #include "atom.h"
 #include "comm.h"
@@ -29,11 +29,11 @@
 
 #include "omp_compat.h"
 using namespace LAMMPS_NS;
-using namespace LJSDKParms;
+using namespace LJSPICAParms;
 /* ---------------------------------------------------------------------- */
 
-PairLJSDKCoulMSMOMP::PairLJSDKCoulMSMOMP(LAMMPS *lmp) :
-  PairLJSDKCoulMSM(lmp), ThrOMP(lmp, THR_PAIR)
+PairLJSPICACoulMSMOMP::PairLJSPICACoulMSMOMP(LAMMPS *lmp) :
+  PairLJSPICACoulMSM(lmp), ThrOMP(lmp, THR_PAIR)
 {
   suffix_flag |= Suffix::OMP;
   respa_enable = 0;
@@ -41,7 +41,7 @@ PairLJSDKCoulMSMOMP::PairLJSDKCoulMSMOMP(LAMMPS *lmp) :
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJSDKCoulMSMOMP::compute(int eflag, int vflag)
+void PairLJSPICACoulMSMOMP::compute(int eflag, int vflag)
 {
   if (force->kspace->scalar_pressure_flag)
     error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' "
@@ -85,7 +85,7 @@ void PairLJSDKCoulMSMOMP::compute(int eflag, int vflag)
 /* ---------------------------------------------------------------------- */
 
 template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
-void PairLJSDKCoulMSMOMP::eval_msm_thr(int iifrom, int iito, ThrData * const thr)
+void PairLJSPICACoulMSMOMP::eval_msm_thr(int iifrom, int iito, ThrData * const thr)
 {
 
   const double * const * const x = atom->x;
@@ -194,6 +194,15 @@ void PairLJSDKCoulMSMOMP::eval_msm_thr(int iifrom, int iito, ThrData * const thr
             if (EFLAG)
               evdwl = r6inv*(lj3[itype][jtype]*r6inv
                              - lj4[itype][jtype]) - offset[itype][jtype];
+
+          } else if (ljt == LJ12_5) {
+            const double r5inv = r2inv*r2inv*sqrt(r2inv);
+            const double r7inv = r5inv*r2inv;
+            forcelj = r5inv*(lj1[itype][jtype]*r7inv
+                             - lj2[itype][jtype]);
+            if (EFLAG)
+              evdwl = r5inv*(lj3[itype][jtype]*r7inv
+                             - lj4[itype][jtype]) - offset[itype][jtype];
           }
 
           if (sbindex) {
@@ -227,10 +236,10 @@ void PairLJSDKCoulMSMOMP::eval_msm_thr(int iifrom, int iito, ThrData * const thr
 
 /* ---------------------------------------------------------------------- */
 
-double PairLJSDKCoulMSMOMP::memory_usage()
+double PairLJSPICACoulMSMOMP::memory_usage()
 {
   double bytes = memory_usage_thr();
-  bytes += PairLJSDKCoulMSM::memory_usage();
+  bytes += PairLJSPICACoulMSM::memory_usage();
 
   return bytes;
 }
diff --git a/src/OPENMP/pair_lj_sdk_coul_msm_omp.h b/src/OPENMP/pair_lj_spica_coul_msm_omp.h
similarity index 77%
rename from src/OPENMP/pair_lj_sdk_coul_msm_omp.h
rename to src/OPENMP/pair_lj_spica_coul_msm_omp.h
index 9bcde691d0..b84bf35db8 100644
--- a/src/OPENMP/pair_lj_sdk_coul_msm_omp.h
+++ b/src/OPENMP/pair_lj_spica_coul_msm_omp.h
@@ -17,22 +17,23 @@
 
 #ifdef PAIR_CLASS
 // clang-format off
-PairStyle(lj/sdk/coul/msm/omp,PairLJSDKCoulMSMOMP);
+PairStyle(lj/spica/coul/msm/omp,PairLJSPICACoulMSMOMP);
+PairStyle(lj/sdk/coul/msm/omp,PairLJSPICACoulMSMOMP);
 // clang-format on
 #else
 
-#ifndef LMP_PAIR_LJ_SDK_COUL_MSM_OMP_H
-#define LMP_PAIR_LJ_SDK_COUL_MSM_OMP_H
+#ifndef LMP_PAIR_LJ_SPICA_COUL_MSM_OMP_H
+#define LMP_PAIR_LJ_SPICA_COUL_MSM_OMP_H
 
-#include "pair_lj_sdk_coul_msm.h"
+#include "pair_lj_spica_coul_msm.h"
 #include "thr_omp.h"
 
 namespace LAMMPS_NS {
 
-class PairLJSDKCoulMSMOMP : public PairLJSDKCoulMSM, public ThrOMP {
+class PairLJSPICACoulMSMOMP : public PairLJSPICACoulMSM, public ThrOMP {
 
  public:
-  PairLJSDKCoulMSMOMP(class LAMMPS *);
+  PairLJSPICACoulMSMOMP(class LAMMPS *);
 
   void compute(int, int) override;
   double memory_usage() override;
diff --git a/src/OPENMP/pair_lj_sdk_omp.cpp b/src/OPENMP/pair_lj_spica_omp.cpp
similarity index 87%
rename from src/OPENMP/pair_lj_sdk_omp.cpp
rename to src/OPENMP/pair_lj_spica_omp.cpp
index 909bb73fc8..054c5b7d44 100644
--- a/src/OPENMP/pair_lj_sdk_omp.cpp
+++ b/src/OPENMP/pair_lj_spica_omp.cpp
@@ -14,8 +14,8 @@
    This style is a simplified re-implementation of the CG/CMM pair style
 ------------------------------------------------------------------------- */
 
-#include "pair_lj_sdk_omp.h"
-#include "lj_sdk_common.h"
+#include "pair_lj_spica_omp.h"
+#include "lj_spica_common.h"
 
 #include "atom.h"
 #include "comm.h"
@@ -27,12 +27,12 @@
 
 #include "omp_compat.h"
 using namespace LAMMPS_NS;
-using namespace LJSDKParms;
+using namespace LJSPICAParms;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJSDKOMP::PairLJSDKOMP(LAMMPS *lmp) :
-  PairLJSDK(lmp), ThrOMP(lmp, THR_PAIR)
+PairLJSPICAOMP::PairLJSPICAOMP(LAMMPS *lmp) :
+  PairLJSPICA(lmp), ThrOMP(lmp, THR_PAIR)
 {
   suffix_flag |= Suffix::OMP;
   respa_enable = 0;
@@ -40,7 +40,7 @@ PairLJSDKOMP::PairLJSDKOMP(LAMMPS *lmp) :
 
 /* ---------------------------------------------------------------------- */
 
-void PairLJSDKOMP::compute(int eflag, int vflag)
+void PairLJSPICAOMP::compute(int eflag, int vflag)
 {
   ev_init(eflag,vflag);
 
@@ -80,7 +80,7 @@ void PairLJSDKOMP::compute(int eflag, int vflag)
 /* ---------------------------------------------------------------------- */
 
 template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
-void PairLJSDKOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
+void PairLJSPICAOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
 {
   int i,j,ii,jj,jtype;
   double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
@@ -153,6 +153,15 @@ void PairLJSDKOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
           if (EFLAG)
             evdwl = r6inv*(lj3[itype][jtype]*r6inv
                            - lj4[itype][jtype]) - offset[itype][jtype];
+
+        } else if (ljt == LJ12_5) {
+          const double r5inv = r2inv*r2inv*sqrt(r2inv);
+          const double r7inv = r5inv*r2inv;
+          forcelj = r5inv*(lj1[itype][jtype]*r7inv
+                          - lj2[itype][jtype]);
+          if (EFLAG)
+            evdwl = r5inv*(lj3[itype][jtype]*r7inv
+                           - lj4[itype][jtype]) - offset[itype][jtype];
         } else continue;
 
         fpair = factor_lj*forcelj*r2inv;
@@ -179,10 +188,10 @@ void PairLJSDKOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
 
 /* ---------------------------------------------------------------------- */
 
-double PairLJSDKOMP::memory_usage()
+double PairLJSPICAOMP::memory_usage()
 {
   double bytes = memory_usage_thr();
-  bytes += PairLJSDK::memory_usage();
+  bytes += PairLJSPICA::memory_usage();
 
   return bytes;
 }
diff --git a/src/OPENMP/pair_lj_sdk_omp.h b/src/OPENMP/pair_lj_spica_omp.h
similarity index 81%
rename from src/OPENMP/pair_lj_sdk_omp.h
rename to src/OPENMP/pair_lj_spica_omp.h
index 1ef27f6fb6..34a5b357dd 100644
--- a/src/OPENMP/pair_lj_sdk_omp.h
+++ b/src/OPENMP/pair_lj_spica_omp.h
@@ -17,22 +17,23 @@
 
 #ifdef PAIR_CLASS
 // clang-format off
-PairStyle(lj/sdk/omp,PairLJSDKOMP);
+PairStyle(lj/spica/omp,PairLJSPICAOMP);
+PairStyle(lj/sdk/omp,PairLJSPICAOMP);
 // clang-format on
 #else
 
-#ifndef LMP_PAIR_LJ_SDK_OMP_H
-#define LMP_PAIR_LJ_SDK_OMP_H
+#ifndef LMP_PAIR_LJ_SPICA_OMP_H
+#define LMP_PAIR_LJ_SPICA_OMP_H
 
-#include "pair_lj_sdk.h"
+#include "pair_lj_spica.h"
 #include "thr_omp.h"
 
 namespace LAMMPS_NS {
 
-class PairLJSDKOMP : public PairLJSDK, public ThrOMP {
+class PairLJSPICAOMP : public PairLJSPICA, public ThrOMP {
 
  public:
-  PairLJSDKOMP(class LAMMPS *);
+  PairLJSPICAOMP(class LAMMPS *);
 
   void compute(int, int) override;
   double memory_usage() override;
diff --git a/src/OPENMP/pair_sw_omp.cpp b/src/OPENMP/pair_sw_omp.cpp
index f6d615b2a1..4f579a9e90 100644
--- a/src/OPENMP/pair_sw_omp.cpp
+++ b/src/OPENMP/pair_sw_omp.cpp
@@ -134,14 +134,16 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
       }
 
       jtag = tag[j];
-      if (itag > jtag) {
-        if ((itag+jtag) % 2 == 0) continue;
-      } else if (itag < jtag) {
-        if ((itag+jtag) % 2 == 1) continue;
-      } else {
-        if (x[j].z < ztmp) continue;
-        if (x[j].z == ztmp && x[j].y < ytmp) continue;
-        if (x[j].z == ztmp && x[j].y == ytmp && x[j].x < xtmp) continue;
+      if (!skip_threebody_flag) {
+        if (itag > jtag) {
+          if ((itag+jtag) % 2 == 0) continue;
+        } else if (itag < jtag) {
+          if ((itag+jtag) % 2 == 1) continue;
+        } else {
+          if (x[j].z < ztmp) continue;
+          if (x[j].z == ztmp && x[j].y < ytmp) continue;
+          if (x[j].z == ztmp && x[j].y == ytmp && x[j].x < xtmp) continue;
+        }
       }
 
       twobody(&params[ijparam],rsq,fpair,EFLAG,evdwl);
@@ -156,9 +158,11 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
       if (EVFLAG) ev_tally_thr(this,i,j,nlocal,/* newton_pair */ 1,
                                evdwl,0.0,fpair,delx,dely,delz,thr);
     }
-
-    jnumm1 = numshort - 1;
-
+    if (skip_threebody_flag) {
+      jnumm1 = 0;
+    } else {
+      jnumm1 = numshort - 1;
+    }
     for (jj = 0; jj < jnumm1; jj++) {
       j = neighshort_thr[jj];
       jtype = map[type[j]];
diff --git a/src/OPENMP/thr_omp.cpp b/src/OPENMP/thr_omp.cpp
index 01f12ed17d..95392b17a4 100644
--- a/src/OPENMP/thr_omp.cpp
+++ b/src/OPENMP/thr_omp.cpp
@@ -1042,7 +1042,7 @@ void ThrOMP::ev_tally_thr(Angle * const angle, const int i, const int j, const i
 }
 
 /* ----------------------------------------------------------------------
-   tally energy and virial from 1-3 repulsion of SDK angle into accumulators
+   tally energy and virial from 1-3 repulsion of SPICA angle into accumulators
 ------------------------------------------------------------------------- */
 
 void ThrOMP::ev_tally13_thr(Angle * const angle, const int i1, const int i3,
diff --git a/src/PHONON/fix_phonon.cpp b/src/PHONON/fix_phonon.cpp
index 37361be26a..b5774ad97c 100644
--- a/src/PHONON/fix_phonon.cpp
+++ b/src/PHONON/fix_phonon.cpp
@@ -215,11 +215,10 @@ FixPhonon::FixPhonon(LAMMPS *lmp,  int narg, char **arg) : Fix(lmp, narg, arg)
 
   // default temperature is from thermo
   TempSum = new double[sysdim];
-  id_temp = new char[12];
-  strcpy(id_temp,"thermo_temp");
+  id_temp = utils::strdup("thermo_temp");
   int icompute = modify->find_compute(id_temp);
   temperature = modify->compute[icompute];
-  inv_nTemp = 1./group->count(temperature->igroup);
+  inv_nTemp = 1.0/group->count(temperature->igroup);
 
 } // end of constructor
 
diff --git a/src/Purge.list b/src/Purge.list
index a2fa9f1165..5b838be535 100644
--- a/src/Purge.list
+++ b/src/Purge.list
@@ -51,6 +51,30 @@ lmpinstalledpkgs.h
 lmpgitversion.h
 mliap_model_python_couple.cpp
 mliap_model_python_couple.h
+# renamed on 11 July 2022
+lj_sdk_common.h
+angle_sdk.cpp
+pair_lj_sdk.cpp
+pair_lj_sdk_coul_msm.cpp
+pair_lj_sdk_coul_long.h
+pair_lj_sdk_coul_msm.h
+angle_sdk.h
+pair_lj_sdk.h
+pair_lj_sdk_coul_long.cpp
+pair_lj_sdk_kokkos.h
+pair_lj_sdk_kokkos.cpp
+pair_lj_sdk_gpu.cpp
+pair_lj_sdk_gpu.h
+pair_lj_sdk_coul_long_gpu.cpp
+pair_lj_sdk_coul_long_gpu.h
+pair_lj_sdk_omp.h
+pair_lj_sdk_coul_msm_omp.cpp
+pair_lj_sdk_coul_long_omp.h
+angle_sdk_omp.cpp
+pair_lj_sdk_omp.cpp
+pair_lj_sdk_coul_msm_omp.h
+pair_lj_sdk_coul_long_omp.cpp
+angle_sdk_omp.h
 # removed on 8 April 2022
 fix_client_md.cpp
 fix_client_md.h
diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 6efb9630a2..0383449bbd 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;
       }
@@ -1724,18 +1724,8 @@ 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 (num_choices > 5) { // here failed because too many identical first neighbors. but really no limit if situation arises
+    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;
       }
@@ -1748,15 +1738,32 @@ 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) {
-    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--;
@@ -2062,8 +2069,8 @@ void FixBondReact::get_IDcoords(int mode, int myID, double *center)
         nfragatoms++;
       }
     }
-    for (int i = 0; i < 3; i++)
-      center[i] /= nfragatoms;
+    if (nfragatoms > 0)
+      for (int i = 0; i < 3; i++) center[i] /= nfragatoms;
   }
 }
 
@@ -2110,7 +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
@@ -2124,19 +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(",");
@@ -2181,15 +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);
@@ -2204,7 +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;
@@ -2213,7 +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;
@@ -2222,13 +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);
@@ -2267,13 +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");
   }
 
@@ -2420,13 +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
@@ -2441,25 +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]);
               }
             }
           }
@@ -2474,7 +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");
         }
       }
     }
@@ -2483,20 +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");
     }
   }
 }
@@ -2904,6 +2903,11 @@ 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 +3033,68 @@ 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,"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];
+              }
+              special[ilocal][insert_num] = update_mega_glove[equivalences[twomol->special[j][k]-1][1][rxnID]][i];
             }
           }
         }
@@ -3173,7 +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++;
               }
             }
@@ -3253,7 +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++;
                 }
               }
@@ -3336,7 +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++;
                 }
               }
@@ -3419,7 +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++;
                 }
               }
@@ -3480,6 +3490,7 @@ void FixBondReact::update_everything()
     }
   }
   memory->destroy(mark);
+  memory->destroy(delflag);
 
   MPI_Allreduce(&ndelone,&ndel,1,MPI_INT,MPI_SUM,world);
 
@@ -3590,7 +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]);
@@ -3793,7 +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 "#"
@@ -3814,7 +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);
@@ -3838,16 +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) {
@@ -3861,7 +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);
 
@@ -3869,7 +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)
@@ -3881,7 +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;
   }
 }
@@ -3894,7 +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;
@@ -3911,7 +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;
   }
 }
@@ -3943,17 +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
@@ -3979,7 +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;
@@ -3998,7 +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,"&&"))) {
@@ -4059,14 +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;
@@ -4083,12 +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;
   }
 }
@@ -4096,11 +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)
@@ -4111,7 +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);
 }
 
diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index a89cd6f0dc..352dd33f62 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -14,11 +14,13 @@
 /* ----------------------------------------------------------------------
    Contributing authors: Ray Shan (Sandia, tnshan@sandia.gov)
                          Oleg Sergeev (VNIIA, sergeev@vniia.ru)
+                         Jacob Gissinger (NASA, jacob.r.gissinger@gmail.com), 'delete' keyword
 ------------------------------------------------------------------------- */
 
 #include "fix_reaxff_species.h"
 
 #include "atom.h"
+#include "atom_vec.h"
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
@@ -45,7 +47,8 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
 {
   if (narg < 7) error->all(FLERR, "Illegal fix reaxff/species command");
 
-  force_reneighbor = 0;
+  force_reneighbor = 1;
+  next_reneighbor = -1;
 
   vector_flag = 1;
   size_vector = 2;
@@ -125,8 +128,10 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
   MolName = nullptr;
   MolType = nullptr;
   NMol = nullptr;
+  Mol2Spec = nullptr;
   nd = nullptr;
   molmap = nullptr;
+  mark = nullptr;
 
   nmax = 0;
   setupflag = 0;
@@ -142,10 +147,11 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
 
   // optional args
   eletype = nullptr;
-  ele = filepos = nullptr;
+  ele = filepos = filedel = nullptr;
   eleflag = posflag = padflag = 0;
+  delflag = specieslistflag = masslimitflag = 0;
 
-  singlepos_opened = multipos_opened = 0;
+  singlepos_opened = multipos_opened = del_opened = 0;
   multipos = 0;
   posfreq = 0;
 
@@ -180,6 +186,45 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
       eleflag = 1;
       iarg += ntypes + 1;
 
+      // delete species
+    } else if (strcmp(arg[iarg],"delete") == 0) {
+      delflag = 1;
+      delete[] filedel;
+      filedel = utils::strdup(arg[iarg+1]);
+      if (me == 0) {
+        fdel = fopen(filedel, "w");
+        if (!fdel) error->one(FLERR,"Cannot open fix reaxff/species delete file {}: {}",
+                              filedel, utils::getsyserror());
+      }
+
+      del_opened = 1;
+
+      if (strcmp(arg[iarg+2],"masslimit") == 0) {
+        if (iarg+5 > narg) error->all(FLERR,"Illegal fix reaxff/species command");
+        masslimitflag = 1;
+        massmin = atof(arg[iarg+3]);
+        massmax = atof(arg[iarg+4]);
+        iarg += 5;
+      } else if (strcmp(arg[iarg+2],"specieslist") == 0) {
+        specieslistflag = 1;
+        ndelspec = atoi(arg[iarg+3]);
+        if (iarg+ndelspec+4 > narg) error->all(FLERR,"Illegal fix reaxff/species command");
+
+        del_species.resize(ndelspec);
+        for (int i = 0; i < ndelspec; i ++)
+          del_species[i] = arg[iarg+4+i];
+
+        if (me == 0) {
+          fprintf(fdel,"Timestep");
+          for (i = 0; i < ndelspec; i++)
+            fprintf(fdel,"\t%s",del_species[i].c_str());
+          fprintf(fdel,"\n");
+          fflush(fdel);
+        }
+
+        iarg += ndelspec + 4;
+      } else error->all(FLERR, "Illegal fix reaxff/species command");
+
       // position of molecules
     } else if (strcmp(arg[iarg], "position") == 0) {
       if (iarg + 3 > narg) error->all(FLERR, "Illegal fix reaxff/species command");
@@ -213,6 +258,9 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
     if (ntypes > 3) ele[3] = 'N';
   }
 
+  if (delflag && specieslistflag && masslimitflag)
+    error->all(FLERR, "Illegal fix reaxff/species command");
+
   vector_nmole = 0;
   vector_nspec = 0;
 }
@@ -229,10 +277,12 @@ FixReaxFFSpecies::~FixReaxFFSpecies()
   memory->destroy(nd);
   memory->destroy(Name);
   memory->destroy(NMol);
+  memory->destroy(Mol2Spec);
   memory->destroy(MolType);
   memory->destroy(MolName);
 
   delete[] filepos;
+  delete[] filedel;
 
   if (me == 0) {
     if (compressed)
@@ -240,6 +290,7 @@ FixReaxFFSpecies::~FixReaxFFSpecies()
     else
       fclose(fp);
     if (posflag && multipos_opened) fclose(pos);
+    if (fdel) fclose(fdel);
   }
 
   try {
@@ -358,6 +409,8 @@ void FixReaxFFSpecies::Output_ReaxFF_Bonds(bigint ntimestep, FILE * /*fp*/)
     if (me == 0) fflush(pos);
   }
 
+  if (delflag) DeleteSpecies(Nmole, Nspec);
+
   nvalid += nfreq;
 }
 
@@ -540,6 +593,11 @@ void FixReaxFFSpecies::FindSpecies(int Nmole, int &Nspec)
   memory->create(Nameall, ntypes, "reaxff/species:Nameall");
   memory->create(NMolall, Nmole, "reaxff/species:NMolall");
 
+  memory->destroy(Mol2Spec);
+  Mol2Spec = nullptr;
+  memory->create(Mol2Spec, Nmole, "reaxff/species:Mol2Spec");
+  for (m = 0; m < Nmole; m++) Mol2Spec[m] = -1;
+
   for (m = 1, Nspec = 0; m <= Nmole; m++) {
     for (n = 0; n < ntypes; n++) Name[n] = 0;
     for (n = 0, flag_mol = 0; n < nlocal; n++) {
@@ -563,11 +621,15 @@ void FixReaxFFSpecies::FindSpecies(int Nmole, int &Nspec)
         flag_spec = 0;
         for (l = 0; l < ntypes; l++)
           if (MolName[ntypes * k + l] != Name[l]) flag_spec = 1;
-        if (flag_spec == 0) NMol[k]++;
+        if (flag_spec == 0) {
+          NMol[k]++;
+          Mol2Spec[m-1] = k;
+        }
         flag_identity *= flag_spec;
       }
       if (Nspec == 0 || flag_identity == 1) {
         for (l = 0; l < ntypes; l++) MolName[ntypes * Nspec + l] = Name[l];
+        Mol2Spec[m-1] = Nspec;
         Nspec++;
       }
     }
@@ -758,6 +820,169 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec)
 
 /* ---------------------------------------------------------------------- */
 
+void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
+{
+  int i, j, m, n, k, itype, cid;
+  int ndel, ndelone, count, count_tmp;
+  int *Nameall;
+  int *mask = atom->mask;
+  double localmass, totalmass;
+  double **spec_atom = f_SPECBOND->array_atom;
+  std::string species_str;
+
+  AtomVec *avec = atom->avec;
+
+  mark = nullptr;
+  memory->create(mark, nlocal, "reaxff/species:mark");
+  for (i = 0; i < nlocal; i++) mark[i] = 0;
+
+  Nameall = nullptr;
+  memory->create(Nameall, ntypes, "reaxff/species:Nameall");
+
+  int ndelcomm;
+  if (masslimitflag) ndelcomm = Nspec;
+  else ndelcomm = ndelspec;
+
+  double *deletecount;
+  memory->create(deletecount, ndelcomm, "reaxff/species:deletecount");
+  for (i = 0; i < ndelcomm; i++) deletecount[i] = 0;
+
+  int nmarklist;
+  int *marklist;
+  memory->create(marklist, nlocal, "reaxff/species:marklist");
+
+  for (m = 1; m <= Nmole; m++) {
+    localmass = totalmass = count = nmarklist = 0;
+    for (n = 0; n < ntypes; n++) Name[n] = 0;
+
+    for (i = 0; i < nlocal; i++) {
+      if (!(mask[i] & groupbit)) continue;
+      cid = nint(clusterID[i]);
+      if (cid == m) {
+        itype = atom->type[i]-1;
+        Name[itype]++;
+        count++;
+        marklist[nmarklist++] = i;
+        localmass += atom->mass[atom->type[i]];
+      }
+    }
+
+    MPI_Allreduce(&count, &count_tmp, 1, MPI_INT, MPI_SUM, world);
+    count = count_tmp;
+
+    MPI_Allreduce(Name, Nameall, ntypes, MPI_INT, MPI_SUM, world);
+    for (n = 0; n < ntypes; n++) Name[n] = Nameall[n];
+
+    MPI_Allreduce(&localmass, &totalmass, 1 , MPI_DOUBLE, MPI_SUM, world);
+
+    species_str = "";
+    for (j = 0; j < ntypes; j++) {
+      if (Name[j] != 0) {
+        if (eletype) species_str += eletype[j];
+        else species_str += ele[j];
+        if (Name[j] != 1) species_str += fmt::format("{}",Name[j]);
+      }
+    }
+
+    if (masslimitflag) {
+
+      // find corresponding moltype
+
+      if (totalmass > massmin && totalmass < massmax) {
+        for (j = 0; j < nmarklist; j++) {
+          mark[marklist[j]] = 1;
+          deletecount[Mol2Spec[m-1]] += 1.0 / (double) count;
+        }
+      }
+    } else {
+      if (count > 0) {
+        for (i = 0; i < ndelspec; i++) {
+          if (del_species[i] == species_str) {
+            for (j = 0; j < nmarklist; j++) {
+              mark[marklist[j]] = 1;
+              deletecount[i] += 1.0 / (double) count;
+            }
+            break;
+          }
+        }
+      }
+    }
+  }
+
+  // delete atoms. loop in reverse order to avoid copying marked atoms
+
+  ndel = ndelone = 0;
+  for (i = atom->nlocal-1; i >= 0; i--) {
+    if (mark[i] == 1) {
+      avec->copy(atom->nlocal-1,i,1);
+      atom->nlocal--;
+      ndelone++;
+    }
+  }
+
+  MPI_Allreduce(&ndelone, &ndel, 1, MPI_INT, MPI_SUM, world);
+
+  atom->natoms -= ndel;
+
+  if (me == 0) MPI_Reduce(MPI_IN_PLACE, deletecount, ndelcomm, MPI_DOUBLE, MPI_SUM, 0, world);
+  else MPI_Reduce(deletecount, deletecount, ndelcomm, MPI_DOUBLE, MPI_SUM, 0, world);
+
+  if (me == 0) {
+    if (masslimitflag) {
+      int printflag = 0;
+      for (int m = 0; m < Nspec; m++) {
+        if (deletecount[m] > 0) {
+          if (printflag == 0) {
+            fmt::print(fdel, "Timestep {}", update->ntimestep);
+            printflag = 1;
+          }
+          fprintf(fdel, " %g ", deletecount[m]);
+          for (j = 0; j < ntypes; j ++) {
+            int itemp = MolName[ntypes * m + j];
+            if (itemp != 0) {
+              if (eletype) fprintf(fdel, "%s", eletype[j]);
+              else fprintf(fdel, "%c", ele[j]);
+              if (itemp != 1) fprintf(fdel, "%d", itemp);
+            }
+          }
+        }
+      }
+      if (printflag) {
+        fprintf(fdel, "\n");
+        fflush(fdel);
+      }
+    } else {
+      int writeflag = 0;
+      for (i = 0; i < ndelspec; i++)
+        if (deletecount[i]) writeflag = 1;
+
+      if (writeflag) {
+        fmt::print(fdel, "{}", update->ntimestep);
+        for (i = 0; i < ndelspec; i++) {
+          fprintf(fdel, "\t%g", deletecount[i]);
+        }
+        fprintf(fdel, "\n");
+        fflush(fdel);
+      }
+    }
+  }
+
+  if (ndel && (atom->map_style != Atom::MAP_NONE)) {
+    atom->nghost = 0;
+    atom->map_init();
+    atom->map_set();
+  }
+
+  next_reneighbor = update->ntimestep;
+
+  memory->destroy(Nameall);
+  memory->destroy(marklist);
+  memory->destroy(mark);
+  memory->destroy(deletecount);
+}
+
+/* ---------------------------------------------------------------------- */
+
 double FixReaxFFSpecies::compute_vector(int n)
 {
   if (n == 0) return vector_nmole;
diff --git a/src/REAXFF/fix_reaxff_species.h b/src/REAXFF/fix_reaxff_species.h
index f441c3bc92..e272ff7d6c 100644
--- a/src/REAXFF/fix_reaxff_species.h
+++ b/src/REAXFF/fix_reaxff_species.h
@@ -45,19 +45,24 @@ class FixReaxFFSpecies : public Fix {
 
  protected:
   int me, nprocs, nmax, nlocal, ntypes, ntotal;
-  int nrepeat, nfreq, posfreq, compressed;
+  int nrepeat, nfreq, posfreq, compressed, ndelspec;
   int Nmoltype, vector_nmole, vector_nspec;
-  int *Name, *MolName, *NMol, *nd, *MolType, *molmap;
+  int *Name, *MolName, *NMol, *nd, *MolType, *molmap, *mark;
+  int *Mol2Spec;
   double *clusterID;
   AtomCoord *x0;
 
   double bg_cut;
   double **BOCut;
 
-  FILE *fp, *pos;
+  std::vector<std::string> del_species;
+
+  FILE *fp, *pos, *fdel;
   int eleflag, posflag, multipos, padflag, setupflag;
-  int singlepos_opened, multipos_opened;
-  char *ele, **eletype, *filepos;
+  int delflag, specieslistflag, masslimitflag;
+  double massmin, massmax;
+  int singlepos_opened, multipos_opened, del_opened;
+  char *ele, **eletype, *filepos, *filedel;
 
   void Output_ReaxFF_Bonds(bigint, FILE *);
   AtomCoord chAnchor(AtomCoord, AtomCoord);
@@ -65,6 +70,7 @@ class FixReaxFFSpecies : public Fix {
   void SortMolecule(int &);
   void FindSpecies(int, int &);
   void WriteFormulas(int, int);
+  void DeleteSpecies(int, int);
   int CheckExistence(int, int);
 
   int nint(const double &);
diff --git a/src/REPLICA/fix_grem.cpp b/src/REPLICA/fix_grem.cpp
index 1d0dceda96..8cc2ef27bc 100644
--- a/src/REPLICA/fix_grem.cpp
+++ b/src/REPLICA/fix_grem.cpp
@@ -58,10 +58,7 @@ FixGrem::FixGrem(LAMMPS *lmp, int narg, char **arg) :
   lambda = utils::numeric(FLERR,arg[3],false,lmp);
   eta = utils::numeric(FLERR,arg[4],false,lmp);
   h0 = utils::numeric(FLERR,arg[5],false,lmp);
-
-  int n = strlen(arg[6])+1;
-  id_nh = new char[n];
-  strcpy(id_nh,arg[6]);
+  id_nh = utils::strdup(arg[6]);
 
   // create a new compute temp style
   // id = fix-ID + temp
diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp
index 9fa4910473..eb739f486f 100644
--- a/src/REPLICA/hyper.cpp
+++ b/src/REPLICA/hyper.cpp
@@ -60,11 +60,8 @@ void Hyper::command(int narg, char **arg)
   int nsteps = utils::inumeric(FLERR,arg[0],false,lmp);
   t_event = utils::inumeric(FLERR,arg[1],false,lmp);
 
-  auto id_fix = new char[strlen(arg[2])+1];
-  strcpy(id_fix,arg[2]);
-
-  auto id_compute = new char[strlen(arg[3])+1];
-  strcpy(id_compute,arg[3]);
+  auto id_fix = utils::strdup(arg[2]);
+  auto id_compute = utils::strdup(arg[3]);
 
   options(narg-4,&arg[4]);
 
diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp
index 91ea2a0a29..490e98f168 100644
--- a/src/REPLICA/tad.cpp
+++ b/src/REPLICA/tad.cpp
@@ -24,7 +24,7 @@
 #include "error.h"
 #include "finish.h"
 #include "fix_event_tad.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "force.h"
 #include "integrate.h"
 #include "memory.h"
@@ -54,9 +54,9 @@ TAD::TAD(LAMMPS *lmp) : Command(lmp)
 TAD::~TAD()
 {
   memory->sfree(fix_event_list);
-  if (neb_logfilename != nullptr) delete [] neb_logfilename;
-  delete [] min_style;
-  delete [] min_style_neb;
+  if (neb_logfilename != nullptr) delete[] neb_logfilename;
+  delete[] min_style;
+  delete[] min_style_neb;
 }
 
 /* ----------------------------------------------------------------------
@@ -131,11 +131,11 @@ void TAD::command(int narg, char **arg)
 
   // create FixEventTAD object to store last event
 
-  fix_event = dynamic_cast<FixEventTAD *>( modify->add_fix("tad_event all EVENT/TAD"));
+  fix_event = dynamic_cast<FixEventTAD *>(modify->add_fix("tad_event all EVENT/TAD"));
 
-  // create FixStore object to store revert state
+  // create FixStorePeratom object to store revert state
 
-  fix_revert = dynamic_cast<FixStore *>( modify->add_fix("tad_revert all STORE peratom 0 7"));
+  fix_revert = dynamic_cast<FixStorePeratom *>(modify->add_fix("tad_revert all STORE/PERATOM 0 7"));
 
   // create Finish for timing output
 
@@ -388,7 +388,7 @@ void TAD::command(int narg, char **arg)
   neighbor->dist_check = neigh_dist_check;
 
 
-  delete [] id_compute;
+  delete[] id_compute;
   delete finish;
   modify->delete_fix("tad_event");
   modify->delete_fix("tad_revert");
@@ -578,7 +578,7 @@ void TAD::options(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"neb_style") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
-      delete [] min_style_neb;
+      delete[] min_style_neb;
       min_style_neb = utils::strdup(arg[iarg+1]);
       iarg += 2;
 
@@ -589,7 +589,7 @@ void TAD::options(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"neb_log") == 0) {
-      delete [] neb_logfilename;
+      delete[] neb_logfilename;
       if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
       if (strcmp(arg[iarg+1],"none") == 0) neb_logfilename = nullptr;
       else {
diff --git a/src/REPLICA/tad.h b/src/REPLICA/tad.h
index b16477096c..07c8764686 100644
--- a/src/REPLICA/tad.h
+++ b/src/REPLICA/tad.h
@@ -48,15 +48,15 @@ class TAD : public Command {
   double time_dynamics, time_quench, time_neb, time_comm, time_output;
   double time_start;
 
-  class NEB *neb;                  // NEB object
-  class Fix *fix_neb;              // FixNEB object
-  class Compute *compute_event;    // compute to detect event
-  class FixEventTAD *fix_event;    // current event/state
-  class FixStore *fix_revert;      // revert state
-  FixEventTAD **fix_event_list;    // list of possible events
-  int n_event_list;                // number of events
-  int nmax_event_list;             // allocated events
-  int nmin_event_list;             // minimum allocation
+  class NEB *neb;                       // NEB object
+  class Fix *fix_neb;                   // FixNEB object
+  class Compute *compute_event;         // compute to detect event
+  class FixEventTAD *fix_event;         // current event/state
+  class FixStorePeratom *fix_revert;    // revert state
+  FixEventTAD **fix_event_list;         // list of possible events
+  int n_event_list;                     // number of events
+  int nmax_event_list;                  // allocated events
+  int nmin_event_list;                  // minimum allocation
 
   char *neb_logfilename;    // filename for ulogfile_neb
   FILE *uscreen_neb;        // neb universe screen output
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index 35010fc31c..1a7ebde991 100644
--- a/src/SHOCK/fix_msst.cpp
+++ b/src/SHOCK/fix_msst.cpp
@@ -176,8 +176,7 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) :
   //   and thus its KE/temperature contribution should use group all
 
   std::string fixcmd = std::string(id) + "MSST_temp";
-  id_temp = new char[fixcmd.size()+1];
-  strcpy(id_temp,fixcmd.c_str());
+  id_temp = utils::strdup(fixcmd);
   modify->add_compute(fixcmd + " all temp");
   tflag = 1;
 
@@ -186,8 +185,7 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) :
   // pass id_temp as 4th arg to pressure constructor
 
   fixcmd = std::string(id) + "MSST_press";
-  id_press = new char[fixcmd.size()+1];
-  strcpy(id_press,fixcmd.c_str());
+  id_press = utils::strdup(fixcmd);
   modify->add_compute(fixcmd + " all pressure " + std::string(id_temp));
   pflag = 1;
 
@@ -195,8 +193,7 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) :
   // id = fix-ID + "MSST_pe", compute group = all
 
   fixcmd = std::string(id) + "MSST_pe";
-  id_pe = new char[fixcmd.size()+1];
-  strcpy(id_pe,fixcmd.c_str());
+  id_pe = utils::strdup(fixcmd);
   modify->add_compute(fixcmd + " all pe");
   peflag = 1;
 
diff --git a/src/SMTBQ/pair_smtbq.cpp b/src/SMTBQ/pair_smtbq.cpp
index bf6181cb94..60198f062e 100644
--- a/src/SMTBQ/pair_smtbq.cpp
+++ b/src/SMTBQ/pair_smtbq.cpp
@@ -315,8 +315,8 @@ double PairSMTBQ::init_one(int i, int j)
 
 void PairSMTBQ::read_file(char *file)
 {
-  int num_atom_types,i,k,m,test,j,verbose;
-
+  constexpr int VERBOSE = 0;
+  int num_atom_types,i,k,m,test,j;
   if (params) {
     for (i = 0; i < atom->ntypes ; i++ ) delete[] params[i].nom;
     for (i = 1; i <= maxintparam ; i++ ) delete[] intparams[i].typepot;
@@ -336,9 +336,6 @@ void PairSMTBQ::read_file(char *file)
   maxparam = 0;
   maxintparam = 0;
 
-  verbose = 1;
-  verbose = 0;
-
   coordOxBB = 0.0;
   coordOxBulk = 0.0;
   coordOxSurf = 0.0;
@@ -373,7 +370,7 @@ void PairSMTBQ::read_file(char *file)
     auto values = ValueTokenizer(line, SMTBQ_SEPARATORS);
     auto label = values.next_string();
     num_atom_types = values.next_int();
-    if ((comm->me == 0) && verbose) utils::logmesg(lmp," {} {}\n",label,num_atom_types);
+    if ((comm->me == 0) && VERBOSE) utils::logmesg(lmp," {} {}\n",label,num_atom_types);
 
     memory->create(intype,num_atom_types,num_atom_types,"pair:intype");
     m = 0;
@@ -381,7 +378,7 @@ void PairSMTBQ::read_file(char *file)
       for (j = 0; j < num_atom_types; j++) {
         if (j < i) { intype[i][j] = intype[j][i]; }
         else       { intype[i][j] = 0; m = m + 1; }
-        if ((comm->me == 0)  && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, "i {}, j {}, intype {} - nb pair {}\n",i,j,intype[i][j],m);
       }
     }
@@ -416,7 +413,7 @@ void PairSMTBQ::read_file(char *file)
       line = reader.next_line();
       values = ValueTokenizer(line, SMTBQ_SEPARATORS);
       label = values.next_string();
-      if ((comm->me == 0) && verbose) utils::logmesg(lmp, label+"\n");
+      if ((comm->me == 0) && VERBOSE) utils::logmesg(lmp, label+"\n");
 
       // Line 2 - Al
 
@@ -425,7 +422,7 @@ void PairSMTBQ::read_file(char *file)
       label = values.next_string();
       params[i].nom = utils::strdup(values.next_string());
       params[i].sto = values.next_double();
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp, " {} {} {}\n", label,params[i].nom,params[i].sto);
 
       //Line 3 - Charges
@@ -435,7 +432,7 @@ void PairSMTBQ::read_file(char *file)
       label = values.next_string();
       params[i].qform = values.next_double();
       params[i].masse = values.next_double();
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp, " {} {} {}\n", label,params[i].qform,params[i].masse);
 
       // Line 4 - Parametres QEq
@@ -449,11 +446,11 @@ void PairSMTBQ::read_file(char *file)
 
       if (strcmp(params[i].nom, "O") !=0) {
         params[i].R = values.next_double();
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {} {}\n",label,params[i].ne,params[i].chi,
                          params[i].dj,params[i].R);
       } else {
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp," {} {} {} {}\n",label,params[i].ne,params[i].chi,params[i].dj);
       }
 
@@ -470,7 +467,7 @@ void PairSMTBQ::read_file(char *file)
         ROxBB = values.next_double();
         params[i].R = values.next_double();
         ROxSurf = values.next_double();
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {} {} {} {}\n",
                          label,coordOxBB,coordOxBulk,coordOxSurf,ROxBB,params[i].R,ROxSurf);
       }
@@ -481,11 +478,11 @@ void PairSMTBQ::read_file(char *file)
       values = ValueTokenizer(line, SMTBQ_SEPARATORS);
       label = values.next_string();
       params[i].n0 = values.next_double();
-      if ((comm->me == 0) && verbose) utils::logmesg(lmp, " {} {}\n",label,params[i].n0);
+      if ((comm->me == 0) && VERBOSE) utils::logmesg(lmp, " {} {}\n",label,params[i].n0);
 
       // Parametres de Slater
       params[i].dzeta = (2.0*params[i].ne + 1.0)/(4.0*params[i].R);
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp, " Parametre dzeta (Slater) : {}\n",params[i].dzeta);
 
     } // Fin elements i
@@ -505,7 +502,7 @@ void PairSMTBQ::read_file(char *file)
       line = reader.next_line();
       values = ValueTokenizer(line, SMTBQ_SEPARATORS);
       label = values.next_string();
-      if ((comm->me == 0) && verbose) utils::logmesg(lmp, label+"\n");
+      if ((comm->me == 0) && VERBOSE) utils::logmesg(lmp, label+"\n");
 
       // Lecture des protagonistes
       test = 0;
@@ -524,7 +521,7 @@ void PairSMTBQ::read_file(char *file)
       }
 
       if (test == 1) {
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, "========== fin des interaction ==========\n");
         break ;
       }
@@ -533,7 +530,7 @@ void PairSMTBQ::read_file(char *file)
       intype[j][i] = intype[i][j];
       intparams[m].typepot = utils::strdup(words[3]);
       intparams[m].intsm = 0;
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp," itype {} jtype {} - intype {}\n",i,j,intype[i][j]);
 
       if (strcmp(intparams[m].typepot,"second_moment") != 0 &&
@@ -554,7 +551,7 @@ void PairSMTBQ::read_file(char *file)
           error->all(FLERR,"Mode of second moment interaction must be 'oxide' or 'metal'");
         }
 
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {} {}\n",words[0],words[1],words[2],
                          intparams[m].typepot,intparams[m].mode);
 
@@ -565,7 +562,7 @@ void PairSMTBQ::read_file(char *file)
         intparams[m].p = values.next_double();
         intparams[m].ksi = values.next_double();
         intparams[m].q = values.next_double();
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {} {}\n",label,intparams[m].a,
                          intparams[m].p,intparams[m].ksi,intparams[m].q);
 
@@ -579,13 +576,13 @@ void PairSMTBQ::read_file(char *file)
         intparams[m].r0 = values.next_double();
 
 
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {}\n",label, intparams[m].dc1,
                          intparams[m].dc2,intparams[m].r0);
 
       } else if (strcmp(intparams[m].typepot,"buck") == 0) {
 
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {}\n",words[0],words[1],words[2],intparams[m].typepot);
 
         line = reader.next_line();
@@ -594,12 +591,12 @@ void PairSMTBQ::read_file(char *file)
         intparams[m].abuck = values.next_double();
         intparams[m].rhobuck = values.next_double();
 
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {}\n",label,intparams[m].abuck,intparams[m].rhobuck);
 
       } else if (strcmp(intparams[m].typepot,"buckPlusAttr") == 0) {
 
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {}\n",words[0],words[1],words[2],intparams[m].typepot);
 
         line = reader.next_line();
@@ -608,7 +605,7 @@ void PairSMTBQ::read_file(char *file)
         intparams[m].abuck = values.next_double();
         intparams[m].rhobuck = values.next_double();
 
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {}\n",label,intparams[m].abuck,intparams[m].rhobuck);
 
         line = reader.next_line();
@@ -618,12 +615,12 @@ void PairSMTBQ::read_file(char *file)
         intparams[m].bOO = values.next_double();
         intparams[m].r1OO = values.next_double();
         intparams[m].r2OO = values.next_double();
-        if ((comm->me == 0) && verbose)
+        if ((comm->me == 0) && VERBOSE)
           utils::logmesg(lmp, " {} {} {} {} {}\n",label,intparams[m].aOO,
                          intparams[m].bOO,intparams[m].r1OO,intparams[m].r2OO);
 
       }
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp, " intsm {} \n",intparams[m].intsm);
 
     } // for maxintparam
@@ -634,7 +631,7 @@ void PairSMTBQ::read_file(char *file)
     // Ligne 9 - rayon de coupure Electrostatique
     if (test == 0) {
       line = reader.next_line();
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp, line);
       line = reader.next_line();
     }
@@ -644,7 +641,7 @@ void PairSMTBQ::read_file(char *file)
     cutmax = values.next_double();
     for (i=0 ; i<num_atom_types; i++) { params[i].cutsq = cutmax; }
 
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {} \n",label,cutmax);
 
     // Ligne 9 - parametre pour les tableaux
@@ -653,35 +650,35 @@ void PairSMTBQ::read_file(char *file)
     label = values.next_string();
     rmin = values.next_double();
     dr = values.next_double();
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {} {}\n",label, rmin, dr);
 
     kmax = int(cutmax*cutmax/(2.0*dr*rmin));
     ds = cutmax*cutmax/static_cast<double>(kmax) ;
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " kmax {} et ds {}\n",kmax,ds);
 
     /* ======================================================== */
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, reader.next_line());
     else reader.skip_line();
 
     values = reader.next_values(0, SMTBQ_SEPARATORS);
     label = values.next_string();
     Qstep = values.next_bigint();
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {}\n",label, Qstep);
 
     values = reader.next_values(0, SMTBQ_SEPARATORS);
     label = values.next_string();
     loopmax = values.next_int();
     precision = values.next_double();
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {} {}\n",label, loopmax, precision);
 
     /* Param de coordination ============================================= */
 
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, reader.next_values(0, SMTBQ_SEPARATORS).next_string()+"\n");
     else reader.skip_line();
 
@@ -689,12 +686,12 @@ void PairSMTBQ::read_file(char *file)
     label = values.next_string();
     r1Coord = values.next_double();
     r2Coord = values.next_double();
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {} {}\n",label,r1Coord,r2Coord);
 
     /* Mode for QInit============================================= */
 
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, reader.next_values(0, SMTBQ_SEPARATORS).next_string()+"\n");
     else reader.skip_line();
 
@@ -703,31 +700,31 @@ void PairSMTBQ::read_file(char *file)
     QInitMode = utils::strdup(values.next_string());
     if (strcmp(QInitMode,"true") == 0) QOxInit= values.next_double();
     else QOxInit = 0.0;
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {} {}\n",label,QInitMode,QOxInit);
 
     /* Mode for QEq============================================= */
 
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, reader.next_values(0, SMTBQ_SEPARATORS).next_string()+"\n");
     else reader.skip_line();
 
     values = reader.next_values(0, SMTBQ_SEPARATORS);
     label = values.next_string();
     QEqMode = utils::strdup(values.next_string());
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {}\n",label,QEqMode);
 
     if (strcmp(QEqMode,"BulkFromSlab") == 0) {
       zlim1QEq = values.next_double();
       zlim2QEq = values.next_double();
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp, " {} {} {}\n",label,zlim1QEq,zlim2QEq);
 
     } else if (strcmp(QEqMode,"Surface") == 0) {
 
       zlim1QEq = values.next_double();
-      if ((comm->me == 0) && verbose)
+      if ((comm->me == 0) && VERBOSE)
         utils::logmesg(lmp, " {} {}\n",label,zlim1QEq);
 
     } else if (strcmp(QEqMode,"QEqAll") != 0         &&
@@ -743,14 +740,14 @@ void PairSMTBQ::read_file(char *file)
 
     /* Bavard============================================= */
 
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, reader.next_values(0, SMTBQ_SEPARATORS).next_string()+"\n");
     else reader.skip_line();
 
     values = reader.next_values(0, SMTBQ_SEPARATORS);
     label = values.next_string();
     Bavard = utils::strdup(values.next_string());
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {}\n",label,Bavard);
 
     // ---------------------------------------
@@ -761,7 +758,7 @@ void PairSMTBQ::read_file(char *file)
     writeenerg = utils::strdup(values.next_string());
     if (strcmp(writeenerg,"true") == 0) Nevery = values.next_double();
     else Nevery = 0.0;
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {} {}\n",label,writeenerg,Nevery);
 
     // ---------------------------------------
@@ -772,7 +769,7 @@ void PairSMTBQ::read_file(char *file)
     writepot = utils::strdup(values.next_string());
     if (strcmp(writepot,"true") == 0) Neverypot = values.next_double();
     else Neverypot = 0.0;
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " {} {} {}\n",label,writepot,Neverypot);
 
     // === Rayon de coupure premier voisins : 1,2*r0
@@ -784,7 +781,7 @@ void PairSMTBQ::read_file(char *file)
 
         intparams[m].neig_cut = 1.2*intparams[m].r0;
         if (strcmp(intparams[m].typepot,"second_moment") == 0 )
-          if ((comm->me == 0) && verbose)
+          if ((comm->me == 0) && VERBOSE)
             utils::logmesg(lmp, " Rc 1er voisin, typepot {} -> {} Ang\n",
                            intparams[m].typepot,intparams[m].neig_cut);
       }
@@ -794,7 +791,7 @@ void PairSMTBQ::read_file(char *file)
     for (i=1,ncov=params[0].sto*params[0].n0; i < nparams; ++i)
       ncov = min(ncov,(params[1].sto)*(params[1].n0));
 
-    if ((comm->me == 0) && verbose)
+    if ((comm->me == 0) && VERBOSE)
       utils::logmesg(lmp, " Parametre ncov = {}\n"
                      " ********************************************* \n",ncov);
   } catch (std::exception &e) {
@@ -1223,7 +1220,8 @@ double PairSMTBQ::qfo_self(Param *param, double qi)
 
 void PairSMTBQ::tabqeq()
 {
-  int i,j,k,m,verbose;
+#define VERBOSE 0
+  int i,j,k,m;
   int nntype;
   double rc,s,r;
   double alf;
@@ -1237,20 +1235,16 @@ void PairSMTBQ::tabqeq()
   int nlocal = atom->nlocal;
   int nghost = atom->nghost;
   nmax = atom->nmax;
-
-  verbose = 1;
-  verbose = 0;
-
   nntype = int((n+1)*n/2);
 
   rc = cutmax ;
   alf = 0.3 ;
-  //  alf = 0.2 ;
 
-
-  if (verbose) printf ("kmax %d, ds %f, nmax %d\n",kmax,ds,nmax);
-  if (verbose) printf ("nlocal = %d, nghost = %d\n",nlocal,nghost);
-  if (verbose) printf ("nntypes %d, kmax %d, rc %f, n %d\n",nntype,kmax,rc,n);
+#if VERBOSE
+  printf ("kmax %d, ds %f, nmax %d\n",kmax,ds,nmax);
+  printf ("nlocal = %d, nghost = %d\n",nlocal,nghost);
+  printf ("nntypes %d, kmax %d, rc %f, n %d\n",nntype,kmax,rc,n);
+#endif
 
   // allocate arrays
 
@@ -1301,7 +1295,9 @@ void PairSMTBQ::tabqeq()
       } else if (j != i && j < i) {
         coultype[i][j] = coultype[j][i];
       }
-      if (verbose) printf ("i %d, j %d, coultype %d\n",i,j,coultype[i][j]);
+#if VERBOSE
+      printf ("i %d, j %d, coultype %d\n",i,j,coultype[i][j]);
+#endif
     }
   }
 
@@ -1369,7 +1365,10 @@ void PairSMTBQ::tabqeq()
   for (i = 0; i < n ; i++) {
     for (j = i; j < n ; j++) {
 
-      rc = cutmax; if (verbose) printf ("cutmax %f\n",cutmax);
+      rc = cutmax;
+#if VERBOSE
+      printf ("cutmax %f\n",cutmax);
+#endif
       m = coultype[i][j] ;
       na = params[i].ne ;
       nb = params[j].ne ;
@@ -1403,7 +1402,9 @@ void PairSMTBQ::tabqeq()
           if (dij < 0.01 && ii==0)
             {
               ii=2;
-              if (ii==2) if (verbose) printf ("rc : %f\n",r);
+#if VERBOSE
+              printf ("rc : %f\n",r);
+#endif
               rc = r ; ii=1 ;
               if ((rc+nang)>rcoupe) nang = rcoupe - rc ;
               bCoeff =  (2*dij+ddij*nang)/(dij*nang);
@@ -1454,7 +1455,9 @@ void PairSMTBQ::tabqeq()
             if (dij < 0.01 && ii==0)
               {
                 ii=2;
-                if (ii==2) if (verbose) printf ("rc : %f\n",r);
+#if VERBOSE
+                printf ("rc : %f\n",r);
+#endif
                 rc = r ; ii=1 ;
                 if ((rc+nang)>rcoupe) nang = rcoupe - rc ;
                 bCoeff =  (2*dij+ddij*nang)/(dij*nang);
@@ -1517,7 +1520,9 @@ void PairSMTBQ::tabqeq()
 
             if (dij < 0.01 && ii==0)  {
               ii=2;
-              if (ii==2) if (verbose) printf ("rc : %f\n",r);
+#if VERBOSE
+              printf ("rc : %f\n",r);
+#endif
               rc = r ; ii=1 ;
               if ((rc+nang)>rcoupe) nang = rcoupe - rc ;
               bCoeff =  (2*dij+ddij*nang)/(dij*nang);
@@ -1548,7 +1553,7 @@ void PairSMTBQ::tabqeq()
   } //for i,j
 
   //if (fichier) fichier.close() ;
-
+#undef VERBOSE
 }
 
 /* ---------------------------------------------------------------------*/
diff --git a/src/VTK/dump_vtk.cpp b/src/VTK/dump_vtk.cpp
index 51c6632b78..61897735c7 100644
--- a/src/VTK/dump_vtk.cpp
+++ b/src/VTK/dump_vtk.cpp
@@ -31,7 +31,7 @@
 #include "domain.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "force.h"
 #include "group.h"
 #include "input.h"
@@ -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
@@ -2355,16 +2357,16 @@ int DumpVTK::modify_param(int narg, char **arg)
       thresh_value[nthresh] = utils::numeric(FLERR,arg[3],false,lmp);
       thresh_last[nthresh] = -1;
     } else {
-      thresh_fix = (FixStore **)
-        memory->srealloc(thresh_fix,(nthreshlast+1)*sizeof(FixStore *),"dump:thresh_fix");
+      thresh_fix = (FixStorePeratom **)
+        memory->srealloc(thresh_fix,(nthreshlast+1)*sizeof(FixStorePeratom *),"dump:thresh_fix");
       thresh_fixID = (char **)
         memory->srealloc(thresh_fixID,(nthreshlast+1)*sizeof(char *),"dump:thresh_fixID");
       memory->grow(thresh_first,(nthreshlast+1),"dump:thresh_first");
 
       std::string threshid = fmt::format("{}{}_DUMP_STORE",id,nthreshlast);
       thresh_fixID[nthreshlast] = utils::strdup(threshid);
-      threshid += fmt::format(" {} STORE peratom 1 1", group->names[igroup]);
-      thresh_fix[nthreshlast] = (FixStore *) modify->add_fix(threshid);
+      threshid += fmt::format(" {} STORE/PERATOM 1 1", group->names[igroup]);
+      thresh_fix[nthreshlast] = dynamic_cast<FixStorePeratom *>(modify->add_fix(threshid));
 
       thresh_last[nthreshlast] = nthreshlast;
       thresh_first[nthreshlast] = 1;
diff --git a/src/angle.cpp b/src/angle.cpp
index 3cef3fe09f..8581095dca 100644
--- a/src/angle.cpp
+++ b/src/angle.cpp
@@ -24,6 +24,8 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
+#define FOURTH 0.25
+
 /* ---------------------------------------------------------------------- */
 
 Angle::Angle(LAMMPS *_lmp) : Pointers(_lmp)
@@ -186,6 +188,7 @@ void Angle::ev_setup(int eflag, int vflag, int alloc)
 /* ----------------------------------------------------------------------
    tally energy and virial into global and per-atom accumulators
    virial = r1F1 + r2F2 + r3F3 = (r1-r2) F1 + (r3-r2) F3 = del1*f1 + del2*f3
+   called by standard 3-body angles
 ------------------------------------------------------------------------- */
 
 void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, double eangle, double *f1,
@@ -286,6 +289,7 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, double ea
   }
 
   // per-atom centroid virial
+
   if (cvflag_atom) {
 
     // r0 = (r1+r2+r3)/3
@@ -312,6 +316,7 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, double ea
       cvatom[i][7] += a1[2] * f1[0];
       cvatom[i][8] += a1[2] * f1[1];
     }
+
     if (newton_bond || j < nlocal) {
       double a2[3];
       double f2[3];
@@ -335,6 +340,7 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, double ea
       cvatom[j][7] += a2[2] * f2[0];
       cvatom[j][8] += a2[2] * f2[1];
     }
+
     if (newton_bond || k < nlocal) {
       double a3[3];
 
@@ -356,6 +362,192 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, double ea
   }
 }
 
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   virial = r1F1 + r2F2 + r3F3 + r4F4
+   called by AngleAmoeba for its 4-body angle term
+------------------------------------------------------------------------- */
+
+void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
+                      double eangle,
+                      double *f1, double *f2, double *f3, double *f4)
+{
+  double eanglefourth,v[6];
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) energy += eangle;
+      else {
+        eanglefourth = FOURTH*eangle;
+        if (i < nlocal) energy += eanglefourth;
+        if (j < nlocal) energy += eanglefourth;
+        if (k < nlocal) energy += eanglefourth;
+      }
+    }
+    if (eflag_atom) {
+      eanglefourth = FOURTH*eangle;
+      if (newton_bond || i < nlocal) eatom[i] += eanglefourth;
+      if (newton_bond || j < nlocal) eatom[j] += eanglefourth;
+      if (newton_bond || k < nlocal) eatom[k] += eanglefourth;
+      if (newton_bond || m < nlocal) eatom[m] += eanglefourth;
+    }
+  }
+
+  if (vflag_either) {
+    double **x = atom->x;
+    v[0] = x[i][0]*f1[0] + x[j][0]*f2[0] + x[k][0]*f3[0] + x[m][0]*f4[0];
+    v[1] = x[i][1]*f1[1] + x[j][1]*f2[1] + x[k][1]*f3[1] + x[m][1]*f4[1];
+    v[2] = x[i][2]*f1[2] + x[j][2]*f2[2] + x[k][2]*f3[2] + x[m][2]*f4[2];
+    v[3] = x[i][0]*f1[1] + x[j][0]*f2[1] + x[k][0]*f3[1] + x[m][0]*f4[1];
+    v[4] = x[i][0]*f1[2] + x[j][0]*f2[2] + x[k][0]*f3[2] + x[m][0]*f4[2];
+    v[5] = x[i][1]*f1[2] + x[j][1]*f2[2] + x[k][1]*f3[2] + x[m][1]*f4[2];
+
+    if (vflag_global) {
+      if (newton_bond) {
+        virial[0] += v[0];
+        virial[1] += v[1];
+        virial[2] += v[2];
+        virial[3] += v[3];
+        virial[4] += v[4];
+        virial[5] += v[5];
+      } else {
+        double prefactor = 0.0;
+        if (i < nlocal) prefactor += 1.0;
+        if (j < nlocal) prefactor += 1.0;
+        if (k < nlocal) prefactor += 1.0;
+        if (m < nlocal) prefactor += 1.0;
+        virial[0] += prefactor*FOURTH*v[0];
+        virial[1] += prefactor*FOURTH*v[1];
+        virial[2] += prefactor*FOURTH*v[2];
+        virial[3] += prefactor*FOURTH*v[3];
+        virial[4] += prefactor*FOURTH*v[4];
+        virial[5] += prefactor*FOURTH*v[5];
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal) {
+        vatom[i][0] += FOURTH*v[0];
+        vatom[i][1] += FOURTH*v[1];
+        vatom[i][2] += FOURTH*v[2];
+        vatom[i][3] += FOURTH*v[3];
+        vatom[i][4] += FOURTH*v[4];
+        vatom[i][5] += FOURTH*v[5];
+      }
+      if (newton_bond || j < nlocal) {
+        vatom[j][0] += FOURTH*v[0];
+        vatom[j][1] += FOURTH*v[1];
+        vatom[j][2] += FOURTH*v[2];
+        vatom[j][3] += FOURTH*v[3];
+        vatom[j][4] += FOURTH*v[4];
+        vatom[j][5] += FOURTH*v[5];
+      }
+      if (newton_bond || k < nlocal) {
+        vatom[k][0] += FOURTH*v[0];
+        vatom[k][1] += FOURTH*v[1];
+        vatom[k][2] += FOURTH*v[2];
+        vatom[k][3] += FOURTH*v[3];
+        vatom[k][4] += FOURTH*v[4];
+        vatom[k][5] += FOURTH*v[5];
+      }
+      if (newton_bond || m < nlocal) {
+        vatom[m][0] += FOURTH*v[0];
+        vatom[m][1] += FOURTH*v[1];
+        vatom[m][2] += FOURTH*v[2];
+        vatom[m][3] += FOURTH*v[3];
+        vatom[m][4] += FOURTH*v[4];
+        vatom[m][5] += FOURTH*v[5];
+      }
+    }
+  }
+}
+
+
+/* ----------------------------------------------------------------------
+   tally energy and virial into global and per-atom accumulators
+   called by AngleAmoeba for its 2-body Urey-Bradley H-H bond term
+   identical to Bond:ev_tally()
+------------------------------------------------------------------------- */
+
+void Angle::ev_tally2(int i, int j, int nlocal, int newton_bond,
+                      double ebond, double fbond,
+                      double delx, double dely, double delz)
+{
+  double ebondhalf,v[6];
+
+  if (eflag_either) {
+    if (eflag_global) {
+      if (newton_bond) energy += ebond;
+      else {
+        ebondhalf = 0.5*ebond;
+        if (i < nlocal) energy += ebondhalf;
+        if (j < nlocal) energy += ebondhalf;
+      }
+    }
+    if (eflag_atom) {
+      ebondhalf = 0.5*ebond;
+      if (newton_bond || i < nlocal) eatom[i] += ebondhalf;
+      if (newton_bond || j < nlocal) eatom[j] += ebondhalf;
+    }
+  }
+
+  if (vflag_either) {
+    v[0] = delx*delx*fbond;
+    v[1] = dely*dely*fbond;
+    v[2] = delz*delz*fbond;
+    v[3] = delx*dely*fbond;
+    v[4] = delx*delz*fbond;
+    v[5] = dely*delz*fbond;
+
+    if (vflag_global) {
+      if (newton_bond) {
+        virial[0] += v[0];
+        virial[1] += v[1];
+        virial[2] += v[2];
+        virial[3] += v[3];
+        virial[4] += v[4];
+        virial[5] += v[5];
+      } else {
+        if (i < nlocal) {
+          virial[0] += 0.5*v[0];
+          virial[1] += 0.5*v[1];
+          virial[2] += 0.5*v[2];
+          virial[3] += 0.5*v[3];
+          virial[4] += 0.5*v[4];
+          virial[5] += 0.5*v[5];
+        }
+        if (j < nlocal) {
+          virial[0] += 0.5*v[0];
+          virial[1] += 0.5*v[1];
+          virial[2] += 0.5*v[2];
+          virial[3] += 0.5*v[3];
+          virial[4] += 0.5*v[4];
+          virial[5] += 0.5*v[5];
+        }
+      }
+    }
+
+    if (vflag_atom) {
+      if (newton_bond || i < nlocal) {
+        vatom[i][0] += 0.5*v[0];
+        vatom[i][1] += 0.5*v[1];
+        vatom[i][2] += 0.5*v[2];
+        vatom[i][3] += 0.5*v[3];
+        vatom[i][4] += 0.5*v[4];
+        vatom[i][5] += 0.5*v[5];
+      }
+      if (newton_bond || j < nlocal) {
+        vatom[j][0] += 0.5*v[0];
+        vatom[j][1] += 0.5*v[1];
+        vatom[j][2] += 0.5*v[2];
+        vatom[j][3] += 0.5*v[3];
+        vatom[j][4] += 0.5*v[4];
+        vatom[j][5] += 0.5*v[5];
+      }
+    }
+  }
+}
+
 /* ---------------------------------------------------------------------- */
 
 double Angle::memory_usage()
diff --git a/src/angle.h b/src/angle.h
index 79320a575f..5abc31bc81 100644
--- a/src/angle.h
+++ b/src/angle.h
@@ -89,6 +89,8 @@ class Angle : protected Pointers {
   void ev_setup(int, int, int alloc = 1);
   void ev_tally(int, int, int, int, int, double, double *, double *, double, double, double, double,
                 double, double);
+  void ev_tally4(int, int, int, int, int, int, double, double *, double *, double *, double *);
+  void ev_tally2(int, int, int, int, double, double, double, double, double);
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/atom.cpp b/src/atom.cpp
index 8b3ab8c75d..91b72841f0 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -204,6 +204,12 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   rho = drho = esph = desph = cv = nullptr;
   vest = nullptr;
 
+  // AMOEBA package
+
+  maxspecial15 = 1;
+  nspecial15 = nullptr;
+  special15 = nullptr;
+
   // DIELECTRIC package
 
   area = ed = em = epsilon = curvature = q_unscaled = nullptr;
@@ -534,6 +540,11 @@ void Atom::peratom_create()
   add_peratom("eff_plastic_strain_rate",&eff_plastic_strain_rate,DOUBLE,0);
   add_peratom("damage",&damage,DOUBLE,0);
 
+  // AMOEBA package
+
+  add_peratom("nspecial15",&nspecial15,INT,0);
+  add_peratom_vary("special15",&special15,tagintsize,&maxspecial15,&nspecial15,0);
+
   // DIELECTRIC package
 
   add_peratom("area",&area,DOUBLE,0);
@@ -622,6 +633,7 @@ void Atom::set_atomflag_defaults()
   mesont_flag = 0;
   contact_radius_flag = smd_data_9_flag = smd_stress_flag = 0;
   eff_plastic_strain_flag = eff_plastic_strain_rate_flag = 0;
+  nspecial15_flag = 0;
 
   pdscale = 1.0;
 }
@@ -2659,10 +2671,18 @@ void *Atom::extract(const char *name)
   if (strcmp(name,"body") == 0) return (void *) body;
   if (strcmp(name,"quat") == 0) return (void *) quat;
 
+  // PERI PACKAGE
+
   if (strcmp(name,"vfrac") == 0) return (void *) vfrac;
   if (strcmp(name,"s0") == 0) return (void *) s0;
   if (strcmp(name,"x0") == 0) return (void *) x0;
 
+  // SPIN PACKAGE
+
+  if (strcmp(name,"sp") == 0) return (void *) sp;
+
+  // EFF and AWPMD packages
+
   if (strcmp(name,"spin") == 0) return (void *) spin;
   if (strcmp(name,"eradius") == 0) return (void *) eradius;
   if (strcmp(name,"ervel") == 0) return (void *) ervel;
@@ -2673,6 +2693,7 @@ void *Atom::extract(const char *name)
   if (strcmp(name,"vforce") == 0) return (void *) vforce;
   if (strcmp(name,"etag") == 0) return (void *) etag;
 
+  // SPH package
   if (strcmp(name,"rho") == 0) return (void *) rho;
   if (strcmp(name,"drho") == 0) return (void *) drho;
   if (strcmp(name,"esph") == 0) return (void *) esph;
diff --git a/src/atom.h b/src/atom.h
index 499e5f0d0f..df43898dbf 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -162,6 +162,12 @@ class Atom : protected Pointers {
   double *rho, *drho, *esph, *desph, *cv;
   double **vest;
 
+  // AMOEBA package
+
+  int *nspecial15;              // # of 1-5 neighs
+  tagint **special15;           // IDs of 1-5 neighs of each atom
+  int maxspecial15;             // special15[nlocal][maxspecial15]
+
   // DIELECTRIC package
 
   double *area, *ed, *em, *epsilon, *curvature, *q_unscaled;
@@ -199,6 +205,10 @@ class Atom : protected Pointers {
   int contact_radius_flag, smd_data_9_flag, smd_stress_flag;
   int eff_plastic_strain_flag, eff_plastic_strain_rate_flag;
 
+  // AMOEBA package
+
+  int nspecial15_flag;
+
   // Peridynamics scale factor, used by dump cfg
 
   double pdscale;
diff --git a/src/balance.cpp b/src/balance.cpp
index 0e75419433..c67e561738 100644
--- a/src/balance.cpp
+++ b/src/balance.cpp
@@ -26,7 +26,7 @@
 #include "neighbor.h"
 #include "comm.h"
 #include "domain.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "imbalance.h"
 #include "imbalance_group.h"
 #include "imbalance_neigh.h"
@@ -78,26 +78,26 @@ Balance::~Balance()
   memory->destroy(proccost);
   memory->destroy(allproccost);
 
-  delete [] user_xsplit;
-  delete [] user_ysplit;
-  delete [] user_zsplit;
+  delete[] user_xsplit;
+  delete[] user_ysplit;
+  delete[] user_zsplit;
 
   if (shift_allocate) {
-    delete [] bdim;
-    delete [] onecost;
-    delete [] allcost;
-    delete [] sum;
-    delete [] target;
-    delete [] lo;
-    delete [] hi;
-    delete [] losum;
-    delete [] hisum;
+    delete[] bdim;
+    delete[] onecost;
+    delete[] allcost;
+    delete[] sum;
+    delete[] target;
+    delete[] lo;
+    delete[] hi;
+    delete[] losum;
+    delete[] hisum;
   }
 
   delete rcb;
 
   for (int i = 0; i < nimbalance; i++) delete imbalances[i];
-  delete [] imbalances;
+  delete[] imbalances;
 
   // check nfix in case all fixes have already been deleted
 
@@ -143,7 +143,7 @@ void Balance::command(int narg, char **arg)
         if (1 + procgrid[0]-1 > narg)
           error->all(FLERR,"Illegal balance command");
         xflag = USER;
-        delete [] user_xsplit;
+        delete[] user_xsplit;
         user_xsplit = new double[procgrid[0]+1];
         user_xsplit[0] = 0.0;
         iarg++;
@@ -163,7 +163,7 @@ void Balance::command(int narg, char **arg)
         if (1 + procgrid[1]-1 > narg)
           error->all(FLERR,"Illegal balance command");
         yflag = USER;
-        delete [] user_ysplit;
+        delete[] user_ysplit;
         user_ysplit = new double[procgrid[1]+1];
         user_ysplit[0] = 0.0;
         iarg++;
@@ -183,7 +183,7 @@ void Balance::command(int narg, char **arg)
         if (1 + procgrid[2]-1 > narg)
           error->all(FLERR,"Illegal balance command");
         zflag = USER;
-        delete [] user_zsplit;
+        delete[] user_zsplit;
         user_zsplit = new double[procgrid[2]+1];
         user_zsplit[0] = 0.0;
         iarg++;
@@ -496,8 +496,9 @@ void Balance::weight_storage(char *prefix)
   if (prefix) cmd = prefix;
   cmd += "IMBALANCE_WEIGHTS";
 
-  fixstore = dynamic_cast<FixStore *>( modify->get_fix_by_id(cmd));
-  if (!fixstore) fixstore = dynamic_cast<FixStore *>( modify->add_fix(cmd + " all STORE peratom 0 1"));
+  fixstore = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(cmd));
+  if (!fixstore)
+    fixstore = dynamic_cast<FixStorePeratom *>(modify->add_fix(cmd + " all STORE/PERATOM 0 1"));
 
   // do not carry weights with atoms during normal atom migration
 
diff --git a/src/balance.h b/src/balance.h
index 252960743b..29870ea52a 100644
--- a/src/balance.h
+++ b/src/balance.h
@@ -27,10 +27,10 @@ namespace LAMMPS_NS {
 class Balance : public Command {
  public:
   class RCB *rcb;
-  class FixStore *fixstore;    // per-atom weights stored in FixStore
-  int wtflag;                  // 1 if particle weighting is used
-  int varflag;                 // 1 if weight style var(iable) is used
-  int outflag;                 // 1 for output of balance results to file
+  class FixStorePeratom *fixstore;    // per-atom weights stored in FixStorePeratom
+  int wtflag;                         // 1 if particle weighting is used
+  int varflag;                        // 1 if weight style var(iable) is used
+  int outflag;                        // 1 for output of balance results to file
 
   Balance(class LAMMPS *);
   ~Balance() override;
@@ -90,8 +90,6 @@ class Balance : public Command {
   void debug_shift_output(int, int, int, double *);
 #endif
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index 4bc92ea476..f16ab05598 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -21,7 +21,7 @@
 #include "domain.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "group.h"
 #include "input.h"
 #include "lattice.h"
@@ -571,8 +571,8 @@ void ComputeChunkAtom::init()
 
   if ((idsflag == ONCE || lockcount) && !fixstore) {
     id_fix = utils::strdup(id + std::string("_COMPUTE_STORE"));
-    fixstore = dynamic_cast<FixStore *>(
-        modify->add_fix(fmt::format("{} {} STORE peratom 1 1", id_fix, group->names[igroup])));
+    fixstore = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 1", id_fix, group->names[igroup])));
   }
 
   if ((idsflag != ONCE && !lockcount) && fixstore) {
diff --git a/src/compute_chunk_atom.h b/src/compute_chunk_atom.h
index a52d1c5445..2c1f3ef000 100644
--- a/src/compute_chunk_atom.h
+++ b/src/compute_chunk_atom.h
@@ -93,7 +93,7 @@ class ComputeChunkAtom : public Compute {
   double *varatom;
 
   char *id_fix;
-  class FixStore *fixstore;
+  class FixStorePeratom *fixstore;
 
   class Fix *lockfix;            // ptr to FixAveChunk that is locking out setups
                                  // null pointer if no lock currently in place
diff --git a/src/compute_displace_atom.cpp b/src/compute_displace_atom.cpp
index ba9b5c997f..6322bc1c00 100644
--- a/src/compute_displace_atom.cpp
+++ b/src/compute_displace_atom.cpp
@@ -17,7 +17,7 @@
 #include "atom.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "group.h"
 #include "input.h"
 #include "memory.h"
@@ -74,8 +74,8 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
   id_fix = utils::strdup(std::string(id) + "_COMPUTE_STORE");
-  fix = dynamic_cast<FixStore *>( modify->add_fix(fmt::format("{} {} STORE peratom 1 3",
-                                                 id_fix, group->names[igroup])));
+  fix = dynamic_cast<FixStorePeratom *>(
+    modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 3", id_fix, group->names[igroup])));
 
   // calculate xu,yu,zu for fix store array
   // skip if reset from restart file
@@ -120,7 +120,7 @@ void ComputeDisplaceAtom::init()
 {
   // set fix which stores original atom coords
 
-  fix = dynamic_cast<FixStore *>( modify->get_fix_by_id(id_fix));
+  fix = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix));
   if (!fix) error->all(FLERR,"Could not find compute displace/atom fix with ID {}", id_fix);
 
   if (refreshflag) {
diff --git a/src/compute_displace_atom.h b/src/compute_displace_atom.h
index 6ba0fb3d9f..b0e6710d8d 100644
--- a/src/compute_displace_atom.h
+++ b/src/compute_displace_atom.h
@@ -38,7 +38,7 @@ class ComputeDisplaceAtom : public Compute {
   int nmax;
   double **displace;
   char *id_fix;
-  class FixStore *fix;
+  class FixStorePeratom *fix;
 
   int refreshflag, ivar, nvmax;    // refresh option is enabled
   char *rvar;                      // for incremental dumps
diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp
index 9fbaa603ec..7ecb89b4c0 100644
--- a/src/compute_msd.cpp
+++ b/src/compute_msd.cpp
@@ -16,7 +16,7 @@
 #include "atom.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "group.h"
 #include "modify.h"
 #include "update.h"
@@ -27,7 +27,8 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), id_fix(nullptr)
+ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg)
+  : Compute(lmp, narg, arg), id_fix(nullptr)
 {
   if (narg < 3) error->all(FLERR, "Illegal compute msd command");
 
@@ -63,8 +64,8 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, a
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
   id_fix = utils::strdup(id + std::string("_COMPUTE_STORE"));
-  fix = dynamic_cast<FixStore *>(
-      modify->add_fix(fmt::format("{} {} STORE peratom 1 3", id_fix, group->names[igroup])));
+  fix = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 3", id_fix, group->names[igroup])));
 
   // calculate xu,yu,zu for fix store array
   // skip if reset from restart file
@@ -127,7 +128,7 @@ void ComputeMSD::init()
 {
   // set fix which stores reference atom coords
 
-  fix = dynamic_cast<FixStore *>(modify->get_fix_by_id(id_fix));
+  fix = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix));
   if (!fix) error->all(FLERR, "Could not find compute msd fix with ID {}", id_fix);
 
   // nmsd = # of atoms in group
diff --git a/src/compute_msd.h b/src/compute_msd.h
index c7ab7fa083..11ac804259 100644
--- a/src/compute_msd.h
+++ b/src/compute_msd.h
@@ -39,7 +39,7 @@ class ComputeMSD : public Compute {
   bigint nmsd;
   double masstotal;
   char *id_fix;
-  class FixStore *fix;
+  class FixStorePeratom *fix;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
index 8624520cf7..c2ec394db9 100644
--- a/src/compute_msd_chunk.cpp
+++ b/src/compute_msd_chunk.cpp
@@ -18,7 +18,7 @@
 #include "compute_chunk_atom.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_global.h"
 #include "group.h"
 #include "memory.h"
 #include "modify.h"
@@ -31,8 +31,8 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  idchunk(nullptr), id_fix(nullptr), massproc(nullptr), masstotal(nullptr), com(nullptr), comall(nullptr), msd(nullptr)
+  Compute(lmp, narg, arg), idchunk(nullptr), id_fix(nullptr), massproc(nullptr),
+  masstotal(nullptr), com(nullptr), comall(nullptr), msd(nullptr)
 {
   if (narg != 4) error->all(FLERR,"Illegal compute msd/chunk command");
 
@@ -57,8 +57,8 @@ ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) :
   // otherwise size reset and init will be done in setup()
 
   id_fix = utils::strdup(std::string(id) + "_COMPUTE_STORE");
-  fix = dynamic_cast<FixStore *>( modify->add_fix(fmt::format("{} {} STORE global 1 1",
-                                                 id_fix,group->names[igroup])));
+  fix = dynamic_cast<FixStoreGlobal *>(
+    modify->add_fix(fmt::format("{} {} STORE/GLOBAL 1 1", id_fix,group->names[igroup])));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -93,7 +93,7 @@ void ComputeMSDChunk::init()
   // if firstflag, will be created in setup()
 
   if (!firstflag) {
-    fix = dynamic_cast<FixStore *>( modify->get_fix_by_id(id_fix));
+    fix = dynamic_cast<FixStoreGlobal *>(modify->get_fix_by_id(id_fix));
     if (!fix) error->all(FLERR,"Could not find compute msd/chunk fix with ID {}", id_fix);
   }
 }
diff --git a/src/compute_msd_chunk.h b/src/compute_msd_chunk.h
index 86fabd5efd..5e745bb39a 100644
--- a/src/compute_msd_chunk.h
+++ b/src/compute_msd_chunk.h
@@ -45,7 +45,7 @@ class ComputeMSDChunk : public Compute {
   char *idchunk;
   class ComputeChunkAtom *cchunk;
   char *id_fix;
-  class FixStore *fix;
+  class FixStoreGlobal *fix;
   int firstflag;
 
   double *massproc, *masstotal;
@@ -54,8 +54,6 @@ class ComputeMSDChunk : public Compute {
 
   void allocate();
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif
diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp
index ce3ba557aa..07669ec84f 100644
--- a/src/compute_vacf.cpp
+++ b/src/compute_vacf.cpp
@@ -18,7 +18,7 @@
 #include "update.h"
 #include "group.h"
 #include "modify.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "error.h"
 
 using namespace LAMMPS_NS;
@@ -26,8 +26,7 @@ using namespace LAMMPS_NS;
 /* ---------------------------------------------------------------------- */
 
 ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  id_fix(nullptr)
+  Compute(lmp, narg, arg), id_fix(nullptr)
 {
   if (narg < 3) error->all(FLERR,"Illegal compute vacf command");
 
@@ -40,7 +39,8 @@ ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) :
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
   id_fix = utils::strdup(id + std::string("_COMPUTE_STORE"));
-  fix = dynamic_cast<FixStore *>( modify->add_fix(fmt::format("{} {} STORE peratom 1 3", id_fix, group->names[igroup])));
+  fix = dynamic_cast<FixStorePeratom *>(
+    modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 3", id_fix, group->names[igroup])));
 
   // store current velocities in fix store array
   // skip if reset from restart file
@@ -84,7 +84,7 @@ void ComputeVACF::init()
 {
   // set fix which stores original atom velocities
 
-  fix = dynamic_cast<FixStore *>( modify->get_fix_by_id(id_fix));
+  fix = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix));
   if (!fix) error->all(FLERR,"Could not find compute vacf fix ID {}", id_fix);
 
   // nvacf = # of atoms in group
diff --git a/src/compute_vacf.h b/src/compute_vacf.h
index 00ddb8be0f..b48bfcf475 100644
--- a/src/compute_vacf.h
+++ b/src/compute_vacf.h
@@ -35,7 +35,7 @@ class ComputeVACF : public Compute {
  protected:
   bigint nvacf;
   char *id_fix;
-  class FixStore *fix;
+  class FixStorePeratom *fix;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/dump.cpp b/src/dump.cpp
index a354be4f04..9a8bac052a 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -332,6 +332,7 @@ void Dump::write()
   // if file per timestep, open new file
 
   if (multifile) openfile();
+  if (fp) clearerr(fp);
 
   // simulation box bounds
 
@@ -519,6 +520,8 @@ void Dump::write()
 
   if (filewriter && fp != nullptr) write_footer();
 
+  if (fp && ferror(fp)) error->one(FLERR,"Error writing dump {}: {}", id, utils::getsyserror());
+
   // if file per timestep, close file if I am filewriter
 
   if (multifile) {
@@ -1148,7 +1151,8 @@ 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;
       }
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 87bd04b2a9..9389839aca 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -20,7 +20,7 @@
 #include "domain.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "group.h"
 #include "input.h"
 #include "memory.h"
@@ -2000,16 +2000,16 @@ int DumpCustom::modify_param(int narg, char **arg)
       thresh_value[nthresh] = utils::numeric(FLERR,arg[3],false,lmp);
       thresh_last[nthresh] = -1;
     } else {
-      thresh_fix = (FixStore **)
-        memory->srealloc(thresh_fix,(nthreshlast+1)*sizeof(FixStore *),"dump:thresh_fix");
+      thresh_fix = (FixStorePeratom **)
+        memory->srealloc(thresh_fix,(nthreshlast+1)*sizeof(FixStorePeratom *),"dump:thresh_fix");
       thresh_fixID = (char **)
         memory->srealloc(thresh_fixID,(nthreshlast+1)*sizeof(char *),"dump:thresh_fixID");
       memory->grow(thresh_first,(nthreshlast+1),"dump:thresh_first");
 
       std::string threshid = fmt::format("{}{}_DUMP_STORE",id,nthreshlast);
       thresh_fixID[nthreshlast] = utils::strdup(threshid);
-      threshid += fmt::format(" {} STORE peratom 1 1", group->names[igroup]);
-      thresh_fix[nthreshlast] = dynamic_cast<FixStore *>( modify->add_fix(threshid));
+      threshid += fmt::format(" {} STORE/PERATOM 1 1", group->names[igroup]);
+      thresh_fix[nthreshlast] = dynamic_cast<FixStorePeratom *>(modify->add_fix(threshid));
 
       thresh_last[nthreshlast] = nthreshlast;
       thresh_first[nthreshlast] = 1;
diff --git a/src/dump_custom.h b/src/dump_custom.h
index b27a9950cd..92c50fc173 100644
--- a/src/dump_custom.h
+++ b/src/dump_custom.h
@@ -37,19 +37,19 @@ class DumpCustom : public Dump {
   int nevery;        // dump frequency for output
   char *idregion;    // region ID, nullptr if no region
 
-  int nthresh;                    // # of defined thresholds
-  int nthreshlast;                // # of defined thresholds with value = LAST
-                                  //
-  int *thresh_array;              // array to threshold on for each nthresh
-  int *thresh_op;                 // threshold operation for each nthresh
-  double *thresh_value;           // threshold value for each nthresh
-  int *thresh_last;               // for threshold value = LAST,
-                                  // index into thresh_fix
-                                  // -1 if not LAST, value is numeric
-                                  //
-  class FixStore **thresh_fix;    // stores values for each threshold LAST
-  char **thresh_fixID;            // IDs of thresh_fixes
-  int *thresh_first;              // 1 the first time a FixStore values accessed
+  int nthresh;                           // # of defined thresholds
+  int nthreshlast;                       // # of defined thresholds with value = LAST
+                                         //
+  int *thresh_array;                     // array to threshold on for each nthresh
+  int *thresh_op;                        // threshold operation for each nthresh
+  double *thresh_value;                  // threshold value for each nthresh
+  int *thresh_last;                      // for threshold value = LAST,
+                                         // index into thresh_fix
+                                         // -1 if not LAST, value is numeric
+                                         //
+  class FixStorePeratom **thresh_fix;    // stores values for each threshold LAST
+  char **thresh_fixID;                   // IDs of thresh_fixes
+  int *thresh_first;                     // 1 the first time a FixStore values accessed
 
   int expand;        // flag for whether field args were expanded
   char **earg;       // field names with wildcard expansion
@@ -127,11 +127,6 @@ class DumpCustom : public Dump {
   void header_item(bigint);
   void header_item_triclinic(bigint);
 
-  typedef int (DumpCustom::*FnPtrConvert)(int, double *);
-  FnPtrConvert convert_choice;    // ptr to convert data functions
-  int convert_image(int, double *);
-  int convert_noimage(int, double *);
-
   typedef void (DumpCustom::*FnPtrWrite)(int, double *);
   FnPtrWrite write_choice;    // ptr to write data functions
   void write_binary(int, double *);
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
 
diff --git a/src/error.h b/src/error.h
index 65c4b6e841..61d4e5a243 100644
--- a/src/error.h
+++ b/src/error.h
@@ -31,31 +31,31 @@ class Error : protected Pointers {
   void universe_warn(const std::string &, int, const std::string &);
 
   [[noreturn]] void all(const std::string &, int, const std::string &);
-  template <typename S, typename... Args>
-  void all(const std::string &file, int line, const S &format, Args &&...args)
+  template <typename... Args>
+  void all(const std::string &file, int line, const std::string &format, Args &&...args)
   {
-    _all(file, line, format, fmt::make_args_checked<Args...>(format, args...));
+    _all(file, line, format, fmt::make_format_args(args...));
   }
 
   [[noreturn]] void one(const std::string &, int, const std::string &);
-  template <typename S, typename... Args>
-  void one(const std::string &file, int line, const S &format, Args &&...args)
+  template <typename... Args>
+  void one(const std::string &file, int line, const std::string &format, Args &&...args)
   {
-    _one(file, line, format, fmt::make_args_checked<Args...>(format, args...));
+    _one(file, line, format, fmt::make_format_args(args...));
   }
 
   void warning(const std::string &, int, const std::string &);
-  template <typename S, typename... Args>
-  void warning(const std::string &file, int line, const S &format, Args &&...args)
+  template <typename... Args>
+  void warning(const std::string &file, int line, const std::string &format, Args &&...args)
   {
-    _warning(file, line, format, fmt::make_args_checked<Args...>(format, args...));
+    _warning(file, line, format, fmt::make_format_args(args...));
   }
 
   void message(const std::string &, int, const std::string &);
-  template <typename S, typename... Args>
-  void message(const std::string &file, int line, const S &format, Args &&...args)
+  template <typename... Args>
+  void message(const std::string &file, int line, const std::string &format, Args &&...args)
   {
-    _message(file, line, format, fmt::make_args_checked<Args...>(format, args...));
+    _message(file, line, format, fmt::make_format_args(args...));
   }
   [[noreturn]] void done(int = 0);    // 1 would be fully backwards compatible
 
diff --git a/src/finish.cpp b/src/finish.cpp
index f0d64e1a4e..5300bf8ef7 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -28,6 +28,7 @@
 #include "neigh_request.h"
 #include "neighbor.h"           // IWYU pragma: keep
 #include "output.h"
+#include "pair.h"
 #include "thermo.h"
 #include "timer.h"              // IWYU pragma: keep
 #include "universe.h"
@@ -214,6 +215,10 @@ void Finish::end(int flag)
     }
   }
 
+  // pair_style timing stats if provided
+
+  if (force->pair) force->pair->finish();
+
   // PRD stats
 
   if (prdflag) {
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index c54e569c3a..3fa6f4b8df 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -19,7 +19,7 @@
 #include "bond.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "force.h"
 #include "group.h"
 #include "input.h"
@@ -278,8 +278,8 @@ void FixAdapt::post_constructor()
 
   if (diamflag && atom->radius_flag) {
     id_fix_diam = utils::strdup(id + std::string("_FIX_STORE_DIAM"));
-    fix_diam = dynamic_cast<FixStore *>( modify->add_fix(fmt::format("{} {} STORE peratom 1 1",
-                                                        id_fix_diam,group->names[igroup])));
+    fix_diam = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 1", id_fix_diam,group->names[igroup])));
     if (fix_diam->restart_reset) fix_diam->restart_reset = 0;
     else {
       double *vec = fix_diam->vstore;
@@ -296,8 +296,8 @@ void FixAdapt::post_constructor()
 
   if (chgflag && atom->q_flag) {
     id_fix_chg = utils::strdup(id + std::string("_FIX_STORE_CHG"));
-    fix_chg = dynamic_cast<FixStore *>( modify->add_fix(fmt::format("{} {} STORE peratom 1 1",
-                                                       id_fix_chg,group->names[igroup])));
+    fix_chg = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 1",id_fix_chg,group->names[igroup])));
     if (fix_chg->restart_reset) fix_chg->restart_reset = 0;
     else {
       double *vec = fix_chg->vstore;
@@ -492,18 +492,16 @@ void FixAdapt::init()
   // fixes that store initial per-atom values
 
   if (id_fix_diam) {
-    int ifix = modify->find_fix(id_fix_diam);
-    if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
-    fix_diam = dynamic_cast<FixStore *>( modify->fix[ifix]);
+    fix_diam = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix_diam));
+    if (!fix_diam) error->all(FLERR,"Could not find fix adapt storage fix ID {}", id_fix_diam);
   }
   if (id_fix_chg) {
-    int ifix = modify->find_fix(id_fix_chg);
-    if (ifix < 0) error->all(FLERR,"Could not find fix adapt storage fix ID");
-    fix_chg = dynamic_cast<FixStore *>( modify->fix[ifix]);
+    fix_chg = dynamic_cast<FixStorePeratom *>(modify->get_fix_by_id(id_fix_chg));
+    if (!fix_chg) error->all(FLERR,"Could not find fix adapt storage fix ID {}", id_fix_chg);
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix_adapt.h b/src/fix_adapt.h
index cdd90fc225..d4db692895 100644
--- a/src/fix_adapt.h
+++ b/src/fix_adapt.h
@@ -48,7 +48,7 @@ class FixAdapt : public Fix {
   int anypair, anybond, anyangle;
   int nlevels_respa;
   char *id_fix_diam, *id_fix_chg;
-  class FixStore *fix_diam, *fix_chg;
+  class FixStorePeratom *fix_diam, *fix_chg;
   double previous_diam_scale, previous_chg_scale;
   int discflag;
 
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 46c0abfc8f..f3242cac54 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -107,6 +107,9 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
       which[nvalues] = ArgInfo::F;
       argindex[nvalues++] = 2;
 
+    } else if (strcmp(arg[iarg],"mass") == 0) {
+      which[nvalues] = ArgInfo::MASS;
+      argindex[nvalues++] = 0;
     } else if (strcmp(arg[iarg],"density/number") == 0) {
       densityflag = 1;
       which[nvalues] = ArgInfo::DENSITY_NUMBER;
@@ -115,9 +118,6 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
       densityflag = 1;
       which[nvalues] = ArgInfo::DENSITY_MASS;
       argindex[nvalues++] = 0;
-    } else if (strcmp(arg[iarg],"mass") == 0) {
-      which[nvalues] = ArgInfo::MASS;
-      argindex[nvalues++] = 0;
     } else if (strcmp(arg[iarg],"temp") == 0) {
       which[nvalues] = ArgInfo::TEMPERATURE;
       argindex[nvalues++] = 0;
diff --git a/src/fix_balance.cpp b/src/fix_balance.cpp
index 6b5c4b6ab1..1ce3c212d4 100644
--- a/src/fix_balance.cpp
+++ b/src/fix_balance.cpp
@@ -19,7 +19,7 @@
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "force.h"
 #include "irregular.h"
 #include "kspace.h"
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index a6a1b997e3..3e09815dfe 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -30,7 +30,8 @@ enum { MOLECULE, CHARGE, RMASS, IVEC, DVEC, IARRAY, DARRAY };
 /* ---------------------------------------------------------------------- */
 
 FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
-    Fix(lmp, narg, arg), nvalue(0), styles(nullptr), index(nullptr), astyle(nullptr)
+  Fix(lmp, narg, arg),
+  nvalue(0), styles(nullptr), index(nullptr), astyle(nullptr)
 {
   if (narg < 4) error->all(FLERR, "Illegal fix property/atom command");
 
@@ -299,10 +300,12 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf, tagint
             atom->dvector[index[j]][m] = values.next_double();
           } else if (styles[j] == IARRAY) {
             ncol = cols[j];
-            for (k = 0; k < ncol; k++) atom->iarray[index[j]][m][k] = values.next_int();
+            for (k = 0; k < ncol; k++)
+              atom->iarray[index[j]][m][k] = values.next_int();
           } else if (styles[j] == DARRAY) {
             ncol = cols[j];
-            for (k = 0; k < ncol; k++) atom->darray[index[j]][m][k] = values.next_double();
+            for (k = 0; k < ncol; k++)
+              atom->darray[index[j]][m][k] = values.next_double();
           }
         }
       }
@@ -563,10 +566,12 @@ void FixPropertyAtom::copy_arrays(int i, int j, int /*delflag*/)
       atom->dvector[index[nv]][j] = atom->dvector[index[nv]][i];
     else if (styles[nv] == IARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++) atom->iarray[index[nv]][j][k] = atom->iarray[index[nv]][i][k];
+      for (k = 0; k < ncol; k++)
+        atom->iarray[index[nv]][j][k] = atom->iarray[index[nv]][i][k];
     } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++) atom->darray[index[nv]][j][k] = atom->darray[index[nv]][i][k];
+      for (k = 0; k < ncol; k++)
+        atom->darray[index[nv]][j][k] = atom->darray[index[nv]][i][k];
     }
   }
 }
@@ -666,7 +671,8 @@ int FixPropertyAtom::unpack_border(int n, int first, double *buf)
       ncol = cols[nv];
       last = first + n;
       for (i = first; i < last; i++)
-        for (k = 0; k < ncol; k++) iarray[i][k] = (int) ubuf(buf[m++]).i;
+        for (k = 0; k < ncol; k++)
+          iarray[i][k] = (int) ubuf(buf[m++]).i;
     } else if (styles[nv] == DARRAY) {
       double **darray = atom->darray[index[nv]];
       ncol = cols[nv];
@@ -733,7 +739,8 @@ int FixPropertyAtom::unpack_exchange(int nlocal, double *buf)
       atom->dvector[index[nv]][nlocal] = buf[m++];
     else if (styles[nv] == IARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++) atom->iarray[index[nv]][nlocal][k] = (int) ubuf(buf[m++]).i;
+      for (k = 0; k < ncol; k++)
+        atom->iarray[index[nv]][nlocal][k] = (int) ubuf(buf[m++]).i;
     } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
       for (k = 0; k < ncol; k++) atom->darray[index[nv]][nlocal][k] = buf[m++];
@@ -769,10 +776,12 @@ int FixPropertyAtom::pack_restart(int i, double *buf)
       buf[m++] = atom->dvector[index[nv]][i];
     else if (styles[nv] == IARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++) buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d;
+      for (k = 0; k < ncol; k++)
+        buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d;
     } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++) buf[m++] = atom->darray[index[nv]][i][k];
+      for (k = 0; k < ncol; k++)
+        buf[m++] = atom->darray[index[nv]][i][k];
     }
   }
 
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
deleted file mode 100644
index 759e71a955..0000000000
--- a/src/fix_store.cpp
+++ /dev/null
@@ -1,347 +0,0 @@
-// clang-format off
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://www.lammps.org/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "fix_store.h"
-
-#include "atom.h"
-#include "comm.h"
-#include "error.h"
-#include "memory.h"
-
-#include <cstring>
-
-using namespace LAMMPS_NS;
-using namespace FixConst;
-
-enum{UNKNOWN,GLOBAL,PERATOM};
-
-/* ---------------------------------------------------------------------- */
-
-FixStore::FixStore(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
-vstore(nullptr), astore(nullptr), rbuf(nullptr)
-{
-  if (narg != 6) error->all(FLERR,"Illegal fix store command");
-
-  // 4th arg determines GLOBAL vs PERATOM values
-  // syntax: id group style global nrow ncol
-  //   Nrow by Ncol array of global values
-  //   Ncol = 1 is vector, Ncol > 1 is array
-  // syntax: id group style peratom 0/1 nvalues
-  //   0/1 flag = not-store or store peratom values in restart file
-  //   nvalues = # of peratom values, N = 1 is vector, N > 1 is array
-
-  disable = 0;
-  nvalues = vecflag = 0;
-  flavor = UNKNOWN;
-
-  if (strcmp(arg[3],"global") == 0) flavor = GLOBAL;
-  else if (strcmp(arg[3],"peratom") == 0) flavor = PERATOM;
-  else error->all(FLERR,"Illegal fix store command");
-
-  // GLOBAL values are always written to restart file
-  // PERATOM restart_peratom is set by caller
-
-  if (flavor == GLOBAL) {
-    restart_global = 1;
-    nrow = utils::inumeric(FLERR,arg[4],false,lmp);
-    ncol = utils::inumeric(FLERR,arg[5],false,lmp);
-    if (nrow <= 0 || ncol <= 0)
-      error->all(FLERR,"Illegal fix store command");
-    vecflag = 0;
-    if (ncol == 1) vecflag = 1;
-  }
-  if (flavor == PERATOM) {
-    restart_peratom = utils::inumeric(FLERR,arg[4],false,lmp);
-    nvalues = utils::inumeric(FLERR,arg[5],false,lmp);
-    if ((restart_peratom < 0) || (restart_peratom > 1) || (nvalues <= 0))
-      error->all(FLERR,"Illegal fix store command");
-    vecflag = 0;
-    if (nvalues == 1) vecflag = 1;
-  }
-
-  vstore = nullptr;
-  astore = nullptr;
-
-  // allocate vector or array and restart buffer rbuf
-  // for PERATOM, register with Atom class
-
-  if (flavor == GLOBAL) {
-    if (vecflag) memory->create(vstore,nrow,"fix/store:vstore");
-    else memory->create(astore,nrow,ncol,"fix/store:astore");
-    memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf");
-  }
-  if (flavor == PERATOM) {
-    FixStore::grow_arrays(atom->nmax);
-    atom->add_callback(Atom::GROW);
-    if (restart_peratom) atom->add_callback(Atom::RESTART);
-    rbuf = nullptr;
-  }
-
-  // zero the storage
-  // PERATOM may be comm->exchanged before filled by caller
-
-  if (flavor == GLOBAL) {
-    if (vecflag)
-      for (int i = 0; i < nrow; i++) vstore[i] = 0.0;
-    else
-      for (int i = 0; i < nrow; i++)
-        for (int j = 0; j < ncol; j++)
-          astore[i][j] = 0.0;
-  }
-  if (flavor == PERATOM) {
-    int nlocal = atom->nlocal;
-    if (vecflag)
-      for (int i = 0; i < nlocal; i++) vstore[i] = 0.0;
-    else
-      for (int i = 0; i < nlocal; i++)
-        for (int j = 0; j < nvalues; j++)
-          astore[i][j] = 0.0;
-    maxexchange = nvalues;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-FixStore::~FixStore()
-{
-  // unregister callbacks to this fix from Atom class
-
-  if (flavor == PERATOM) {
-    atom->delete_callback(id,Atom::GROW);
-    if (restart_peratom) atom->delete_callback(id,Atom::RESTART);
-  }
-
-  memory->destroy(vstore);
-  memory->destroy(astore);
-  memory->destroy(rbuf);
-}
-
-/* ---------------------------------------------------------------------- */
-
-int FixStore::setmask()
-{
-  int mask = 0;
-  return mask;
-}
-
-/* ----------------------------------------------------------------------
-   reset size of global vector/array
-   invoked by caller if size is unknown at time this fix is instantiated
-   caller will do subsequent initialization
-------------------------------------------------------------------------- */
-
-void FixStore::reset_global(int nrow_caller, int ncol_caller)
-{
-  memory->destroy(vstore);
-  memory->destroy(astore);
-  memory->destroy(rbuf);
-  vstore = nullptr;
-  astore = nullptr;
-
-  vecflag = 0;
-  if (ncol_caller == 1) vecflag = 1;
-  nrow = nrow_caller;
-  ncol = ncol_caller;
-  if (vecflag) memory->create(vstore,nrow,"fix/store:vstore");
-  else memory->create(astore,nrow,ncol,"fix/store:astore");
-  memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf");
-}
-
-/* ----------------------------------------------------------------------
-   write global array to restart file
-------------------------------------------------------------------------- */
-
-void FixStore::write_restart(FILE *fp)
-{
-  // fill rbuf with size and vec/array values
-
-  rbuf[0] = nrow;
-  rbuf[1] = ncol;
-  if (vecflag) memcpy(&rbuf[2],vstore,sizeof(double)*nrow);
-  else memcpy(&rbuf[2],&astore[0][0],sizeof(double)*nrow*ncol);
-
-  int n = nrow*ncol + 2;
-  if (comm->me == 0) {
-    int size = n * sizeof(double);
-    fwrite(&size,sizeof(int),1,fp);
-    fwrite(rbuf,sizeof(double),n,fp);
-  }
-}
-
-/* ----------------------------------------------------------------------
-   use global array from restart file to restart the Fix
-------------------------------------------------------------------------- */
-
-void FixStore::restart(char *buf)
-{
-  // first 2 values in buf are vec/array sizes
-
-  auto dbuf = (double *) buf;
-  int nrow_restart = dbuf[0];
-  int ncol_restart = dbuf[1];
-
-  // if size of vec/array has changed,
-  //   means the restart file is setting size of vec or array and doing init
-  //   because caller did not know size at time this fix was instantiated
-  // reallocate vstore or astore accordingly
-
-  if (nrow != nrow_restart || ncol != ncol_restart) {
-    memory->destroy(vstore);
-    memory->destroy(astore);
-    memory->destroy(rbuf);
-    vstore = nullptr;
-    astore = nullptr;
-
-    vecflag = 0;
-    if (ncol_restart == 1) vecflag = 1;
-    nrow = nrow_restart;
-    ncol = ncol_restart;
-    if (vecflag) memory->create(vstore,nrow,"fix/store:vstore");
-    else memory->create(astore,nrow,ncol,"fix/store:astore");
-    memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf");
-  }
-
-  int n = nrow*ncol;
-  if (vecflag) memcpy(vstore,&dbuf[2],n*sizeof(double));
-  else memcpy(&astore[0][0],&dbuf[2],n*sizeof(double));
-}
-
-/* ----------------------------------------------------------------------
-   allocate atom-based array
-------------------------------------------------------------------------- */
-
-void FixStore::grow_arrays(int nmax)
-{
-  if (vecflag) memory->grow(vstore,nmax,"store:vstore");
-  else memory->grow(astore,nmax,nvalues,"store:astore");
-}
-
-/* ----------------------------------------------------------------------
-   copy values within local atom-based array
-------------------------------------------------------------------------- */
-
-void FixStore::copy_arrays(int i, int j, int /*delflag*/)
-{
-  if (disable) return;
-
-  if (vecflag) vstore[j] = vstore[i];
-  else
-    for (int m = 0; m < nvalues; m++)
-      astore[j][m] = astore[i][m];
-}
-
-/* ----------------------------------------------------------------------
-   pack values in local atom-based array for exchange with another proc
-------------------------------------------------------------------------- */
-
-int FixStore::pack_exchange(int i, double *buf)
-{
-  if (disable) return 0;
-
-  if (vecflag) buf[0] = vstore[i];
-  else
-    for (int m = 0; m < nvalues; m++)
-      buf[m] = astore[i][m];
-  return nvalues;
-}
-
-/* ----------------------------------------------------------------------
-   unpack values in local atom-based array from exchange with another proc
-------------------------------------------------------------------------- */
-
-int FixStore::unpack_exchange(int nlocal, double *buf)
-{
-  if (disable) return 0;
-
-  if (vecflag) vstore[nlocal] = buf[0];
-  else
-    for (int m = 0; m < nvalues; m++)
-      astore[nlocal][m] = buf[m];
-  return nvalues;
-}
-
-/* ----------------------------------------------------------------------
-   pack values in local atom-based arrays for restart file
-------------------------------------------------------------------------- */
-
-int FixStore::pack_restart(int i, double *buf)
-{
-  if (disable) {
-    buf[0] = 0;
-    return 1;
-  }
-
-  // pack buf[0] this way because other fixes unpack it
-  buf[0] = nvalues+1;
-  if (vecflag) buf[1] = vstore[i];
-  else
-    for (int m = 0; m < nvalues; m++)
-      buf[m+1] = astore[i][m];
-  return nvalues+1;
-}
-
-/* ----------------------------------------------------------------------
-   unpack values from atom->extra array to restart the fix
-------------------------------------------------------------------------- */
-
-void FixStore::unpack_restart(int nlocal, int nth)
-{
-  if (disable) return;
-
-  double **extra = atom->extra;
-
-  // skip to Nth set of extra values
-  // unpack the Nth first values this way because other fixes pack them
-
-  int m = 0;
-  for (int i = 0; i < nth; i++) m += static_cast<int> (extra[nlocal][m]);
-  m++;
-
-  if (vecflag) vstore[nlocal] = extra[nlocal][m];
-  else
-    for (int i = 0; i < nvalues; i++)
-      astore[nlocal][i] = extra[nlocal][m++];
-}
-
-/* ----------------------------------------------------------------------
-   maxsize of any atom's restart data
-------------------------------------------------------------------------- */
-
-int FixStore::maxsize_restart()
-{
-  if (disable) return 1;
-  return nvalues+1;
-}
-
-/* ----------------------------------------------------------------------
-   size of atom nlocal's restart data
-------------------------------------------------------------------------- */
-
-int FixStore::size_restart(int /*nlocal*/)
-{
-  if (disable) return 1;
-  return nvalues+1;
-}
-
-/* ----------------------------------------------------------------------
-   memory usage of local atom-based array
-------------------------------------------------------------------------- */
-
-double FixStore::memory_usage()
-{
-  double bytes = 0.0;
-  if (flavor == GLOBAL) bytes += (double)nrow*ncol * sizeof(double);
-  if (flavor == PERATOM) bytes += (double)atom->nmax*nvalues * sizeof(double);
-  return bytes;
-}
diff --git a/src/fix_store_global.cpp b/src/fix_store_global.cpp
new file mode 100644
index 0000000000..4926ce2c5a
--- /dev/null
+++ b/src/fix_store_global.cpp
@@ -0,0 +1,192 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_store_global.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "memory.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixStoreGlobal::FixStoreGlobal(LAMMPS *lmp, int narg, char **arg) :
+    Fix(lmp, narg, arg), vstore(nullptr), astore(nullptr), rbuf(nullptr)
+{
+  if (narg != 5) error->all(FLERR, "Illegal fix STORE/GLOBAL command: incorrect number of args");
+
+  // syntax: id group style n1 n2
+  //   N2 = 1 is vector, N2 > 1 is array, no tensor allowed (yet)
+
+  vecflag = arrayflag = 0;
+
+  restart_global = 1;
+  n1 = utils::inumeric(FLERR, arg[3], false, lmp);
+  n2 = utils::inumeric(FLERR, arg[4], false, lmp);
+  if (n1 <= 0 || n2 <= 0)
+    error->all(FLERR, "Illegal fix STORE/GLOBAL dimension args: must be >0: {} {}", n1, n2);
+  if (n2 == 1)
+    vecflag = 1;
+  else
+    arrayflag = 1;
+  nrow = n1;
+  ncol = n2;
+
+  vstore = nullptr;
+  astore = nullptr;
+
+  // allocate data struct and restart buffer rbuf
+
+  if (vecflag)
+    memory->create(vstore, n1, "fix/store:vstore");
+  else if (arrayflag)
+    memory->create(astore, n1, n2, "fix/store:astore");
+  memory->create(rbuf, n1 * n2 + 2, "fix/store:rbuf");
+
+  // zero the storage
+
+  if (vecflag) {
+    for (int i = 0; i < n1; i++) vstore[i] = 0.0;
+  } else if (arrayflag) {
+    for (int i = 0; i < n1; i++)
+      for (int j = 0; j < n2; j++) astore[i][j] = 0.0;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixStoreGlobal::~FixStoreGlobal()
+{
+  memory->destroy(vstore);
+  memory->destroy(astore);
+  memory->destroy(rbuf);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixStoreGlobal::setmask()
+{
+  int mask = 0;
+  return mask;
+}
+
+/* ----------------------------------------------------------------------
+   reset size of global vector/array
+   invoked by caller if size is unknown at time this fix is instantiated
+   caller will do subsequent initialization
+------------------------------------------------------------------------- */
+
+void FixStoreGlobal::reset_global(int n1_caller, int n2_caller)
+{
+  memory->destroy(vstore);
+  memory->destroy(astore);
+  memory->destroy(rbuf);
+  vstore = nullptr;
+  astore = nullptr;
+
+  vecflag = arrayflag = 0;
+  if (n2_caller == 1)
+    vecflag = 1;
+  else
+    arrayflag = 1;
+
+  n1 = n1_caller;
+  n2 = n2_caller;
+  if (vecflag)
+    memory->create(vstore, n1, "fix/store:vstore");
+  else if (arrayflag)
+    memory->create(astore, n1, n2, "fix/store:astore");
+  memory->create(rbuf, n1 * n2 + 2, "fix/store:rbuf");
+}
+
+/* ----------------------------------------------------------------------
+   write global vector/array to restart file
+------------------------------------------------------------------------- */
+
+void FixStoreGlobal::write_restart(FILE *fp)
+{
+  // fill rbuf with size and vector/array values
+
+  rbuf[0] = n1;
+  rbuf[1] = n2;
+  if (vecflag)
+    memcpy(&rbuf[2], vstore, n1 * sizeof(double));
+  else if (arrayflag)
+    memcpy(&rbuf[2], &astore[0][0], sizeof(double) * n1 * n2);
+
+  int n = n1 * n2 + 2;
+  if (comm->me == 0) {
+    int size = n * sizeof(double);
+    fwrite(&size, sizeof(int), 1, fp);
+    fwrite(rbuf, sizeof(double), n, fp);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   use global array from restart file to restart the Fix
+------------------------------------------------------------------------- */
+
+void FixStoreGlobal::restart(char *buf)
+{
+  // first 2 values in buf are vec/array sizes
+
+  auto *dbuf = (double *) buf;
+  int n1_restart = dbuf[0];
+  int n2_restart = dbuf[1];
+
+  // if size of vec/array has changed,
+  //   means the restart file is setting size of vec or array and doing init
+  //   because caller did not know size at time this fix was instantiated
+  // reallocate vstore or astore accordingly
+
+  if (n1 != n1_restart || n2 != n2_restart) {
+    memory->destroy(vstore);
+    memory->destroy(astore);
+    memory->destroy(rbuf);
+    vstore = nullptr;
+    astore = nullptr;
+
+    vecflag = arrayflag = 0;
+    if (n2_restart == 1)
+      vecflag = 1;
+    else
+      arrayflag = 1;
+    n1 = n1_restart;
+    n2 = n2_restart;
+    if (vecflag)
+      memory->create(vstore, n1, "fix/store:vstore");
+    else if (arrayflag)
+      memory->create(astore, n1, n2, "fix/store:astore");
+    memory->create(rbuf, n1 * n2 + 2, "fix/store:rbuf");
+  }
+
+  int n = n1 * n2;
+  if (vecflag)
+    memcpy(vstore, &dbuf[2], n * sizeof(double));
+  else if (arrayflag)
+    memcpy(&astore[0][0], &dbuf[2], n * sizeof(double));
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of global or peratom atom-based array
+------------------------------------------------------------------------- */
+
+double FixStoreGlobal::memory_usage()
+{
+  return (double) n1 * n2 * sizeof(double);
+}
diff --git a/src/fix_store_global.h b/src/fix_store_global.h
new file mode 100644
index 0000000000..0da1a869b3
--- /dev/null
+++ b/src/fix_store_global.h
@@ -0,0 +1,54 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+// clang-format off
+FixStyle(STORE/GLOBAL,FixStoreGlobal);
+// clang-format on
+#else
+
+#ifndef LMP_FIX_STORE_GLOBAL_H
+#define LMP_FIX_STORE_GLOBAL_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixStoreGlobal : public Fix {
+ public:
+  int nrow, ncol;     // copy of n1,n2 for array for classes to access
+  double *vstore;     // vector storage
+  double **astore;    // array storage
+
+  FixStoreGlobal(class LAMMPS *, int, char **);
+  ~FixStoreGlobal() override;
+  int setmask() override;
+  void reset_global(int, int);
+
+  void write_restart(FILE *) override;
+  void restart(char *) override;
+
+  double memory_usage() override;
+
+ private:
+  int vecflag;      // 1 if ncol=1 or nvalues=1
+  int arrayflag;    // 1 if ncol > 1
+
+  int n1, n2;      // size of 3d dims of data struct
+  double *rbuf;    // restart buffer for GLOBAL vec/array/tensor
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/fix_store_local.cpp b/src/fix_store_local.cpp
index a61e8b58b0..a3a6906325 100644
--- a/src/fix_store_local.cpp
+++ b/src/fix_store_local.cpp
@@ -29,16 +29,16 @@ using namespace FixConst;
 FixStoreLocal::FixStoreLocal(LAMMPS *lmp, int narg, char **arg) :
     Fix(lmp, narg, arg), nvalues(0), vector(nullptr), array(nullptr)
 {
-  if (narg != 5) error->all(FLERR, "Illegal fix store/local command");
+  if (narg != 5) error->all(FLERR, "Illegal fix STORE/LOCAL command");
   local_flag = 1;
 
   nreset = utils::inumeric(FLERR, arg[3], false, lmp);
-  if (nreset <= 0) error->all(FLERR, "Illegal fix store/local command");
+  if (nreset <= 0) error->all(FLERR, "Illegal fix STORE/LOCAL command");
   local_freq = nreset;
 
   nvalues = utils::inumeric(FLERR, arg[4], false, lmp);
 
-  if (nvalues <= 0) error->all(FLERR, "Illegal fix store/local command");
+  if (nvalues <= 0) error->all(FLERR, "Illegal fix STORE/LOCAL command");
   if (nvalues == 1)
     size_local_cols = 0;
   else
diff --git a/src/fix_store_local.h b/src/fix_store_local.h
index 6ff867f645..33b4b5a802 100644
--- a/src/fix_store_local.h
+++ b/src/fix_store_local.h
@@ -13,7 +13,7 @@
 
 #ifdef FIX_CLASS
 // clang-format off
-FixStyle(STORE_LOCAL,FixStoreLocal);
+FixStyle(STORE/LOCAL,FixStoreLocal);
 // clang-format on
 #else
 
diff --git a/src/fix_store_peratom.cpp b/src/fix_store_peratom.cpp
new file mode 100644
index 0000000000..2af87d8b4c
--- /dev/null
+++ b/src/fix_store_peratom.cpp
@@ -0,0 +1,256 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_store_peratom.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "memory.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixStorePeratom::FixStorePeratom(LAMMPS *lmp, int narg, char **arg) :
+    Fix(lmp, narg, arg), vstore(nullptr), astore(nullptr)
+{
+  if (narg != 5 && narg != 6)
+    error->all(FLERR, "Illegal fix STORE/PERATOM command: number of args");
+
+  // syntax: id group style 0/1 n1 n2 (n3), last arg optional
+  //   0/1 flag = not-store or store peratom values in restart file
+  //   N2 = 1 and no n3 is vector, N2 > 1 and no n3 is array, N3 = tensor
+  //   nvalues = # of peratom values, N = 1 is vector, N > 1 is array
+
+  disable = 0;
+  vecflag = arrayflag = tensorflag = 0;
+
+  restart_peratom = utils::inumeric(FLERR, arg[3], false, lmp);
+  n2 = utils::inumeric(FLERR, arg[4], false, lmp);
+  if (narg == 6)
+    n3 = utils::inumeric(FLERR, arg[5], false, lmp);
+  else
+    n3 = 1;
+  if (restart_peratom < 0 || restart_peratom > 1)
+    error->all(FLERR, "Illegal fix STORE/PERATOM restart flag: {}", restart_peratom);
+  if (n2 <= 0 || n3 <= 0)
+    error->all(FLERR, "Illegal fix STORE/PERATOM dimension args: must be >0: {} {}", n2, n3);
+  if (n2 == 1 && narg == 5)
+    vecflag = 1;
+  else if (narg == 5)
+    arrayflag = 1;
+  else
+    tensorflag = 1;
+  nvalues = n2 * n3;
+  nbytes = nvalues * sizeof(double);
+
+  vstore = nullptr;
+  astore = nullptr;
+  tstore = nullptr;
+
+  // allocate data structs and register with Atom class
+
+  FixStorePeratom::grow_arrays(atom->nmax);
+  atom->add_callback(Atom::GROW);
+  if (restart_peratom) atom->add_callback(Atom::RESTART);
+
+  // zero the storage
+
+  int nlocal = atom->nlocal;
+  if (vecflag) {
+    for (int i = 0; i < nlocal; i++) vstore[i] = 0.0;
+  } else if (arrayflag) {
+    for (int i = 0; i < nlocal; i++)
+      for (int j = 0; j < n2; j++) astore[i][j] = 0.0;
+  } else if (tensorflag) {
+    for (int i = 0; i < nlocal; i++)
+      for (int j = 0; j < n2; j++)
+        for (int k = 0; k < n3; k++) tstore[i][j][k] = 0.0;
+  }
+  maxexchange = nvalues;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixStorePeratom::~FixStorePeratom()
+{
+  // unregister callbacks to this fix from Atom class
+
+  atom->delete_callback(id, Atom::GROW);
+  if (restart_peratom) atom->delete_callback(id, Atom::RESTART);
+
+  memory->destroy(vstore);
+  memory->destroy(astore);
+  memory->destroy(tstore);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixStorePeratom::setmask()
+{
+  int mask = 0;
+  return mask;
+}
+
+/* ----------------------------------------------------------------------
+   allocate atom-based array
+------------------------------------------------------------------------- */
+
+void FixStorePeratom::grow_arrays(int nmax)
+{
+  if (vecflag)
+    memory->grow(vstore, nmax, "store:vstore");
+  else if (arrayflag)
+    memory->grow(astore, nmax, n2, "store:astore");
+  else if (tensorflag)
+    memory->grow(tstore, nmax, n2, n3, "store:tstore");
+}
+
+/* ----------------------------------------------------------------------
+   copy values within local atom-based array
+------------------------------------------------------------------------- */
+
+void FixStorePeratom::copy_arrays(int i, int j, int /*delflag*/)
+{
+  if (disable) return;
+
+  if (vecflag) {
+    vstore[j] = vstore[i];
+  } else if (arrayflag) {
+    for (int m = 0; m < nvalues; m++) astore[j][m] = astore[i][m];
+  } else if (tensorflag) {
+    memcpy(&tstore[j][0][0], &tstore[i][0][0], nbytes);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based array for exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixStorePeratom::pack_exchange(int i, double *buf)
+{
+  if (disable) return 0;
+
+  if (vecflag) {
+    buf[0] = vstore[i];
+  } else if (arrayflag) {
+    for (int m = 0; m < nvalues; m++) buf[m] = astore[i][m];
+  } else if (tensorflag) {
+    memcpy(buf, &tstore[i][0][0], nbytes);
+  }
+
+  return nvalues;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values in local atom-based array from exchange with another proc
+------------------------------------------------------------------------- */
+
+int FixStorePeratom::unpack_exchange(int nlocal, double *buf)
+{
+  if (disable) return 0;
+
+  if (vecflag) {
+    vstore[nlocal] = buf[0];
+  } else if (arrayflag) {
+    for (int m = 0; m < nvalues; m++) astore[nlocal][m] = buf[m];
+  } else if (tensorflag) {
+    memcpy(&tstore[nlocal][0][0], buf, nbytes);
+  }
+
+  return nvalues;
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based arrays for restart file
+------------------------------------------------------------------------- */
+
+int FixStorePeratom::pack_restart(int i, double *buf)
+{
+  if (disable) {
+    buf[0] = 0;
+    return 1;
+  }
+
+  // pack buf[0] this way because other fixes unpack it
+  buf[0] = nvalues + 1;
+
+  if (vecflag) {
+    buf[1] = vstore[i];
+  } else if (arrayflag) {
+    for (int m = 0; m < nvalues; m++) buf[m + 1] = astore[i][m];
+  } else if (tensorflag) {
+    memcpy(&buf[1], &tstore[i][0][0], nbytes);
+  }
+
+  return nvalues + 1;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values from atom->extra array to restart the fix
+------------------------------------------------------------------------- */
+
+void FixStorePeratom::unpack_restart(int nlocal, int nth)
+{
+  if (disable) return;
+
+  double **extra = atom->extra;
+
+  // skip to Nth set of extra values
+  // unpack the Nth first values this way because other fixes pack them
+
+  int m = 0;
+  for (int i = 0; i < nth; i++) m += static_cast<int>(extra[nlocal][m]);
+  m++;
+
+  if (vecflag) {
+    vstore[nlocal] = extra[nlocal][m];
+  } else if (arrayflag) {
+    for (int i = 0; i < nvalues; i++) astore[nlocal][i] = extra[nlocal][m++];
+  } else if (tensorflag) {
+    memcpy(&tstore[nlocal][0][0], &extra[nlocal][m], nbytes);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   maxsize of any atom's restart data
+------------------------------------------------------------------------- */
+
+int FixStorePeratom::maxsize_restart()
+{
+  if (disable) return 1;
+  return nvalues + 1;
+}
+
+/* ----------------------------------------------------------------------
+   size of atom nlocal's restart data
+------------------------------------------------------------------------- */
+
+int FixStorePeratom::size_restart(int /*nlocal*/)
+{
+  if (disable) return 1;
+  return nvalues + 1;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of global or peratom atom-based array
+------------------------------------------------------------------------- */
+
+double FixStorePeratom::memory_usage()
+{
+  return (double) atom->nmax * n2 * n3 * sizeof(double);
+}
diff --git a/src/fix_store.h b/src/fix_store_peratom.h
similarity index 59%
rename from src/fix_store.h
rename to src/fix_store_peratom.h
index bde2cdb08f..7e288a6c54 100644
--- a/src/fix_store.h
+++ b/src/fix_store_peratom.h
@@ -13,32 +13,27 @@
 
 #ifdef FIX_CLASS
 // clang-format off
-FixStyle(STORE,FixStore);
+FixStyle(STORE/PERATOM,FixStorePeratom);
 // clang-format on
 #else
 
-#ifndef LMP_FIX_STORE_H
-#define LMP_FIX_STORE_H
+#ifndef LMP_FIX_STORE_PERATOM_H
+#define LMP_FIX_STORE_PERATOM_H
 
 #include "fix.h"
 
 namespace LAMMPS_NS {
 
-class FixStore : public Fix {
+class FixStorePeratom : public Fix {
  public:
-  int nrow, ncol;     // size of global data array
-  int nvalues;        // number of per-atom values
-  double *vstore;     // vector storage for GLOBAL or PERATOM
-  double **astore;    // array storage for GLOBAL or PERATOM
-  int disable;        // 1 if operations (except grow) are currently disabled
+  double *vstore;      // vector storage
+  double **astore;     // array storage
+  double ***tstore;    // tensor (3d array) storage
+  int disable;         // 1 if operations (except grow) are currently disabled
 
-  FixStore(class LAMMPS *, int, char **);
-  ~FixStore() override;
+  FixStorePeratom(class LAMMPS *, int, char **);
+  ~FixStorePeratom() override;
   int setmask() override;
-  void reset_global(int, int);
-
-  void write_restart(FILE *) override;
-  void restart(char *) override;
 
   void grow_arrays(int) override;
   void copy_arrays(int, int, int) override;
@@ -52,10 +47,15 @@ class FixStore : public Fix {
   double memory_usage() override;
 
  private:
-  int flavor;     // GLOBAL or PERATOM
-  int vecflag;    // 1 if ncol=1 or nvalues=1
+  int vecflag;       // 1 if ncol=1
+  int arrayflag;     // 1 if a 2d array (vector per atom)
+  int tensorflag;    // 1 if a 3d array (array per atom)
 
-  double *rbuf;    // restart buffer for GLOBAL vec/array
+  int n2, n3;     // size of 3d dims of per-atom data struct
+  int nvalues;    // number of per-atom values
+  int nbytes;     // number of per-atom bytes
+
+  double *rbuf;    // restart buffer for GLOBAL vec/array/tensor
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/fmt/args.h b/src/fmt/args.h
index 9a8e4ed2ce..a3966d1407 100644
--- a/src/fmt/args.h
+++ b/src/fmt/args.h
@@ -95,10 +95,10 @@ class dynamic_format_arg_store
   };
 
   template <typename T>
-  using stored_type = conditional_t<detail::is_string<T>::value &&
-                                        !has_formatter<T, Context>::value &&
-                                        !detail::is_reference_wrapper<T>::value,
-                                    std::basic_string<char_type>, T>;
+  using stored_type = conditional_t<
+      std::is_convertible<T, std::basic_string<char_type>>::value &&
+          !detail::is_reference_wrapper<T>::value,
+      std::basic_string<char_type>, T>;
 
   // Storage of basic_format_arg must be contiguous.
   std::vector<basic_format_arg<Context>> data_;
diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h
index 908999ab5f..c3c52bf592 100644
--- a/src/fmt/chrono.h
+++ b/src/fmt/chrono.h
@@ -10,6 +10,8 @@
 
 #include <algorithm>
 #include <chrono>
+#include <cmath>    // std::isfinite
+#include <cstring>  // std::memcpy
 #include <ctime>
 #include <iterator>
 #include <locale>
@@ -321,14 +323,13 @@ constexpr const size_t codecvt_result<CodeUnit>::max_size;
 template <typename CodeUnit>
 void write_codecvt(codecvt_result<CodeUnit>& out, string_view in_buf,
                    const std::locale& loc) {
-  using codecvt = std::codecvt<CodeUnit, char, std::mbstate_t>;
 #if FMT_CLANG_VERSION
 #  pragma clang diagnostic push
 #  pragma clang diagnostic ignored "-Wdeprecated"
-  auto& f = std::use_facet<codecvt>(loc);
+  auto& f = std::use_facet<std::codecvt<CodeUnit, char, std::mbstate_t>>(loc);
 #  pragma clang diagnostic pop
 #else
-  auto& f = std::use_facet<codecvt>(loc);
+  auto& f = std::use_facet<std::codecvt<CodeUnit, char, std::mbstate_t>>(loc);
 #endif
   auto mb = std::mbstate_t();
   const char* from_next = nullptr;
@@ -344,7 +345,7 @@ auto write_encoded_tm_str(OutputIt out, string_view in, const std::locale& loc)
   if (detail::is_utf8() && loc != get_classic_locale()) {
     // char16_t and char32_t codecvts are broken in MSVC (linkage errors) and
     // gcc-4.
-#if FMT_MSC_VER != 0 || \
+#if FMT_MSC_VERSION != 0 || \
     (defined(__GLIBCXX__) && !defined(_GLIBCXX_USE_DUAL_ABI))
     // The _GLIBCXX_USE_DUAL_ABI macro is always defined in libstdc++ from gcc-5
     // and newer.
@@ -468,7 +469,7 @@ inline std::tm localtime(std::time_t time) {
 
     bool fallback(int res) { return res == 0; }
 
-#if !FMT_MSC_VER
+#if !FMT_MSC_VERSION
     bool fallback(detail::null<>) {
       using namespace fmt::detail;
       std::tm* tm = std::localtime(&time_);
@@ -514,7 +515,7 @@ inline std::tm gmtime(std::time_t time) {
 
     bool fallback(int res) { return res == 0; }
 
-#if !FMT_MSC_VER
+#if !FMT_MSC_VERSION
     bool fallback(detail::null<>) {
       std::tm* tm = std::gmtime(&time_);
       if (tm) tm_ = *tm;
@@ -558,7 +559,15 @@ inline void write_digit2_separated(char* buf, unsigned a, unsigned b,
   auto usep = static_cast<unsigned long long>(sep);
   // Add ASCII '0' to each digit byte and insert separators.
   digits |= 0x3030003030003030 | (usep << 16) | (usep << 40);
-  memcpy(buf, &digits, 8);
+
+  constexpr const size_t len = 8;
+  if (const_check(is_big_endian())) {
+    char tmp[len];
+    std::memcpy(tmp, &digits, len);
+    std::reverse_copy(tmp, tmp + len, buf);
+  } else {
+    std::memcpy(buf, &digits, len);
+  }
 }
 
 template <typename Period> FMT_CONSTEXPR inline const char* get_units() {
@@ -1206,7 +1215,7 @@ template <typename OutputIt, typename Char> class tm_writer {
     char buf[10];
     size_t offset = 0;
     if (year >= 0 && year < 10000) {
-      copy2(buf, digits2(to_unsigned(year / 100)));
+      copy2(buf, digits2(static_cast<size_t>(year / 100)));
     } else {
       offset = 4;
       write_year_extended(year);
@@ -1379,15 +1388,6 @@ struct chrono_format_checker : null_chrono_spec_handler<chrono_format_checker> {
   FMT_CONSTEXPR void on_duration_unit() {}
 };
 
-template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
-inline bool isnan(T) {
-  return false;
-}
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
-inline bool isnan(T value) {
-  return std::isnan(value);
-}
-
 template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
 inline bool isfinite(T) {
   return true;
@@ -1462,14 +1462,22 @@ inline std::chrono::duration<Rep, std::milli> get_milliseconds(
 #endif
 }
 
-// Returns the number of fractional digits in the range [0, 18] according to the
+// Counts the number of fractional digits in the range [0, 18] according to the
 // C++20 spec. If more than 18 fractional digits are required then returns 6 for
 // microseconds precision.
-constexpr int count_fractional_digits(long long num, long long den, int n = 0) {
-  return num % den == 0
-             ? n
-             : (n > 18 ? 6 : count_fractional_digits(num * 10, den, n + 1));
-}
+template <long long Num, long long Den, int N = 0,
+          bool Enabled = (N < 19) && (Num <= max_value<long long>() / 10)>
+struct count_fractional_digits {
+  static constexpr int value =
+      Num % Den == 0 ? N : count_fractional_digits<Num * 10, Den, N + 1>::value;
+};
+
+// Base case that doesn't instantiate any more templates
+// in order to avoid overflow.
+template <long long Num, long long Den, int N>
+struct count_fractional_digits<Num, Den, N, false> {
+  static constexpr int value = (Num % Den == 0) ? N : 6;
+};
 
 constexpr long long pow10(std::uint32_t n) {
   return n == 0 ? 1 : 10 * pow10(n - 1);
@@ -1655,9 +1663,11 @@ struct chrono_formatter {
     out = format_decimal<char_type>(out, n, num_digits).end;
   }
 
-  template <class Duration> void write_fractional_seconds(Duration d) {
+  template <typename Duration> void write_fractional_seconds(Duration d) {
+    FMT_ASSERT(!std::is_floating_point<typename Duration::rep>::value, "");
     constexpr auto num_fractional_digits =
-        count_fractional_digits(Duration::period::num, Duration::period::den);
+        count_fractional_digits<Duration::period::num,
+                                Duration::period::den>::value;
 
     using subsecond_precision = std::chrono::duration<
         typename std::common_type<typename Duration::rep,
@@ -1666,12 +1676,9 @@ struct chrono_formatter {
     if (std::ratio_less<typename subsecond_precision::period,
                         std::chrono::seconds::period>::value) {
       *out++ = '.';
-      // Don't convert long double to integer seconds to avoid overflow.
-      using sec = conditional_t<
-          std::is_same<typename Duration::rep, long double>::value,
-          std::chrono::duration<long double>, std::chrono::seconds>;
-      auto fractional = detail::abs(d) - std::chrono::duration_cast<sec>(d);
-      const auto subseconds =
+      auto fractional =
+          detail::abs(d) - std::chrono::duration_cast<std::chrono::seconds>(d);
+      auto subseconds =
           std::chrono::treat_as_floating_point<
               typename subsecond_precision::rep>::value
               ? fractional.count()
@@ -1762,8 +1769,22 @@ struct chrono_formatter {
     if (handle_nan_inf()) return;
 
     if (ns == numeric_system::standard) {
-      write(second(), 2);
-      write_fractional_seconds(std::chrono::duration<rep, Period>{val});
+      if (std::is_floating_point<rep>::value) {
+        constexpr auto num_fractional_digits =
+            count_fractional_digits<Period::num, Period::den>::value;
+        auto buf = memory_buffer();
+        format_to(std::back_inserter(buf), runtime("{:.{}f}"),
+                  std::fmod(val * static_cast<rep>(Period::num) /
+                                static_cast<rep>(Period::den),
+                            60),
+                  num_fractional_digits);
+        if (negative) *out++ = '-';
+        if (buf.size() < 2 || buf[1] == '.') *out++ = '0';
+        out = std::copy(buf.begin(), buf.end(), out);
+      } else {
+        write(second(), 2);
+        write_fractional_seconds(std::chrono::duration<rep, Period>(val));
+      }
       return;
     }
     auto time = tm();
diff --git a/src/fmt/color.h b/src/fmt/color.h
index dfbe482938..e6212d249e 100644
--- a/src/fmt/color.h
+++ b/src/fmt/color.h
@@ -10,13 +10,6 @@
 
 #include "format.h"
 
-// __declspec(deprecated) is broken in some MSVC versions.
-#if FMT_MSC_VER
-#  define FMT_DEPRECATED_NONMSVC
-#else
-#  define FMT_DEPRECATED_NONMSVC FMT_DEPRECATED
-#endif
-
 FMT_BEGIN_NAMESPACE
 FMT_MODULE_EXPORT_BEGIN
 
@@ -214,17 +207,16 @@ FMT_BEGIN_DETAIL_NAMESPACE
 
 // color is a struct of either a rgb color or a terminal color.
 struct color_type {
-  FMT_CONSTEXPR color_type() FMT_NOEXCEPT : is_rgb(), value{} {}
-  FMT_CONSTEXPR color_type(color rgb_color) FMT_NOEXCEPT : is_rgb(true),
-                                                           value{} {
+  FMT_CONSTEXPR color_type() noexcept : is_rgb(), value{} {}
+  FMT_CONSTEXPR color_type(color rgb_color) noexcept : is_rgb(true), value{} {
     value.rgb_color = static_cast<uint32_t>(rgb_color);
   }
-  FMT_CONSTEXPR color_type(rgb rgb_color) FMT_NOEXCEPT : is_rgb(true), value{} {
+  FMT_CONSTEXPR color_type(rgb rgb_color) noexcept : is_rgb(true), value{} {
     value.rgb_color = (static_cast<uint32_t>(rgb_color.r) << 16) |
                       (static_cast<uint32_t>(rgb_color.g) << 8) | rgb_color.b;
   }
-  FMT_CONSTEXPR color_type(terminal_color term_color) FMT_NOEXCEPT : is_rgb(),
-                                                                     value{} {
+  FMT_CONSTEXPR color_type(terminal_color term_color) noexcept
+      : is_rgb(), value{} {
     value.term_color = static_cast<uint8_t>(term_color);
   }
   bool is_rgb;
@@ -239,10 +231,8 @@ FMT_END_DETAIL_NAMESPACE
 /** A text style consisting of foreground and background colors and emphasis. */
 class text_style {
  public:
-  FMT_CONSTEXPR text_style(emphasis em = emphasis()) FMT_NOEXCEPT
-      : set_foreground_color(),
-        set_background_color(),
-        ems(em) {}
+  FMT_CONSTEXPR text_style(emphasis em = emphasis()) noexcept
+      : set_foreground_color(), set_background_color(), ems(em) {}
 
   FMT_CONSTEXPR text_style& operator|=(const text_style& rhs) {
     if (!set_foreground_color) {
@@ -273,44 +263,32 @@ class text_style {
     return lhs |= rhs;
   }
 
-  FMT_DEPRECATED_NONMSVC FMT_CONSTEXPR text_style& operator&=(
-      const text_style& rhs) {
-    return and_assign(rhs);
-  }
-
-  FMT_DEPRECATED_NONMSVC friend FMT_CONSTEXPR text_style
-  operator&(text_style lhs, const text_style& rhs) {
-    return lhs.and_assign(rhs);
-  }
-
-  FMT_CONSTEXPR bool has_foreground() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR bool has_foreground() const noexcept {
     return set_foreground_color;
   }
-  FMT_CONSTEXPR bool has_background() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR bool has_background() const noexcept {
     return set_background_color;
   }
-  FMT_CONSTEXPR bool has_emphasis() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR bool has_emphasis() const noexcept {
     return static_cast<uint8_t>(ems) != 0;
   }
-  FMT_CONSTEXPR detail::color_type get_foreground() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR detail::color_type get_foreground() const noexcept {
     FMT_ASSERT(has_foreground(), "no foreground specified for this style");
     return foreground_color;
   }
-  FMT_CONSTEXPR detail::color_type get_background() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR detail::color_type get_background() const noexcept {
     FMT_ASSERT(has_background(), "no background specified for this style");
     return background_color;
   }
-  FMT_CONSTEXPR emphasis get_emphasis() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR emphasis get_emphasis() const noexcept {
     FMT_ASSERT(has_emphasis(), "no emphasis specified for this style");
     return ems;
   }
 
  private:
   FMT_CONSTEXPR text_style(bool is_foreground,
-                           detail::color_type text_color) FMT_NOEXCEPT
-      : set_foreground_color(),
-        set_background_color(),
-        ems() {
+                           detail::color_type text_color) noexcept
+      : set_foreground_color(), set_background_color(), ems() {
     if (is_foreground) {
       foreground_color = text_color;
       set_foreground_color = true;
@@ -320,36 +298,9 @@ class text_style {
     }
   }
 
-  // DEPRECATED!
-  FMT_CONSTEXPR text_style& and_assign(const text_style& rhs) {
-    if (!set_foreground_color) {
-      set_foreground_color = rhs.set_foreground_color;
-      foreground_color = rhs.foreground_color;
-    } else if (rhs.set_foreground_color) {
-      if (!foreground_color.is_rgb || !rhs.foreground_color.is_rgb)
-        FMT_THROW(format_error("can't AND a terminal color"));
-      foreground_color.value.rgb_color &= rhs.foreground_color.value.rgb_color;
-    }
+  friend FMT_CONSTEXPR text_style fg(detail::color_type foreground) noexcept;
 
-    if (!set_background_color) {
-      set_background_color = rhs.set_background_color;
-      background_color = rhs.background_color;
-    } else if (rhs.set_background_color) {
-      if (!background_color.is_rgb || !rhs.background_color.is_rgb)
-        FMT_THROW(format_error("can't AND a terminal color"));
-      background_color.value.rgb_color &= rhs.background_color.value.rgb_color;
-    }
-
-    ems = static_cast<emphasis>(static_cast<uint8_t>(ems) &
-                                static_cast<uint8_t>(rhs.ems));
-    return *this;
-  }
-
-  friend FMT_CONSTEXPR_DECL text_style fg(detail::color_type foreground)
-      FMT_NOEXCEPT;
-
-  friend FMT_CONSTEXPR_DECL text_style bg(detail::color_type background)
-      FMT_NOEXCEPT;
+  friend FMT_CONSTEXPR text_style bg(detail::color_type background) noexcept;
 
   detail::color_type foreground_color;
   detail::color_type background_color;
@@ -359,17 +310,16 @@ class text_style {
 };
 
 /** Creates a text style from the foreground (text) color. */
-FMT_CONSTEXPR inline text_style fg(detail::color_type foreground) FMT_NOEXCEPT {
+FMT_CONSTEXPR inline text_style fg(detail::color_type foreground) noexcept {
   return text_style(true, foreground);
 }
 
 /** Creates a text style from the background color. */
-FMT_CONSTEXPR inline text_style bg(detail::color_type background) FMT_NOEXCEPT {
+FMT_CONSTEXPR inline text_style bg(detail::color_type background) noexcept {
   return text_style(false, background);
 }
 
-FMT_CONSTEXPR inline text_style operator|(emphasis lhs,
-                                          emphasis rhs) FMT_NOEXCEPT {
+FMT_CONSTEXPR inline text_style operator|(emphasis lhs, emphasis rhs) noexcept {
   return text_style(lhs) | rhs;
 }
 
@@ -377,7 +327,7 @@ FMT_BEGIN_DETAIL_NAMESPACE
 
 template <typename Char> struct ansi_color_escape {
   FMT_CONSTEXPR ansi_color_escape(detail::color_type text_color,
-                                  const char* esc) FMT_NOEXCEPT {
+                                  const char* esc) noexcept {
     // If we have a terminal color, we need to output another escape code
     // sequence.
     if (!text_color.is_rgb) {
@@ -412,7 +362,7 @@ template <typename Char> struct ansi_color_escape {
     to_esc(color.b, buffer + 15, 'm');
     buffer[19] = static_cast<Char>(0);
   }
-  FMT_CONSTEXPR ansi_color_escape(emphasis em) FMT_NOEXCEPT {
+  FMT_CONSTEXPR ansi_color_escape(emphasis em) noexcept {
     uint8_t em_codes[num_emphases] = {};
     if (has_emphasis(em, emphasis::bold)) em_codes[0] = 1;
     if (has_emphasis(em, emphasis::faint)) em_codes[1] = 2;
@@ -433,10 +383,10 @@ template <typename Char> struct ansi_color_escape {
     }
     buffer[index++] = static_cast<Char>(0);
   }
-  FMT_CONSTEXPR operator const Char*() const FMT_NOEXCEPT { return buffer; }
+  FMT_CONSTEXPR operator const Char*() const noexcept { return buffer; }
 
-  FMT_CONSTEXPR const Char* begin() const FMT_NOEXCEPT { return buffer; }
-  FMT_CONSTEXPR_CHAR_TRAITS const Char* end() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR const Char* begin() const noexcept { return buffer; }
+  FMT_CONSTEXPR_CHAR_TRAITS const Char* end() const noexcept {
     return buffer + std::char_traits<Char>::length(buffer);
   }
 
@@ -445,59 +395,64 @@ template <typename Char> struct ansi_color_escape {
   Char buffer[7u + 3u * num_emphases + 1u];
 
   static FMT_CONSTEXPR void to_esc(uint8_t c, Char* out,
-                                   char delimiter) FMT_NOEXCEPT {
+                                   char delimiter) noexcept {
     out[0] = static_cast<Char>('0' + c / 100);
     out[1] = static_cast<Char>('0' + c / 10 % 10);
     out[2] = static_cast<Char>('0' + c % 10);
     out[3] = static_cast<Char>(delimiter);
   }
-  static FMT_CONSTEXPR bool has_emphasis(emphasis em,
-                                         emphasis mask) FMT_NOEXCEPT {
+  static FMT_CONSTEXPR bool has_emphasis(emphasis em, emphasis mask) noexcept {
     return static_cast<uint8_t>(em) & static_cast<uint8_t>(mask);
   }
 };
 
 template <typename Char>
 FMT_CONSTEXPR ansi_color_escape<Char> make_foreground_color(
-    detail::color_type foreground) FMT_NOEXCEPT {
+    detail::color_type foreground) noexcept {
   return ansi_color_escape<Char>(foreground, "\x1b[38;2;");
 }
 
 template <typename Char>
 FMT_CONSTEXPR ansi_color_escape<Char> make_background_color(
-    detail::color_type background) FMT_NOEXCEPT {
+    detail::color_type background) noexcept {
   return ansi_color_escape<Char>(background, "\x1b[48;2;");
 }
 
 template <typename Char>
-FMT_CONSTEXPR ansi_color_escape<Char> make_emphasis(emphasis em) FMT_NOEXCEPT {
+FMT_CONSTEXPR ansi_color_escape<Char> make_emphasis(emphasis em) noexcept {
   return ansi_color_escape<Char>(em);
 }
 
-template <typename Char>
-inline void fputs(const Char* chars, FILE* stream) FMT_NOEXCEPT {
-  std::fputs(chars, stream);
+template <typename Char> inline void fputs(const Char* chars, FILE* stream) {
+  int result = std::fputs(chars, stream);
+  if (result < 0)
+    FMT_THROW(system_error(errno, FMT_STRING("cannot write to file")));
 }
 
-template <>
-inline void fputs<wchar_t>(const wchar_t* chars, FILE* stream) FMT_NOEXCEPT {
-  std::fputws(chars, stream);
+template <> inline void fputs<wchar_t>(const wchar_t* chars, FILE* stream) {
+  int result = std::fputws(chars, stream);
+  if (result < 0)
+    FMT_THROW(system_error(errno, FMT_STRING("cannot write to file")));
 }
 
-template <typename Char> inline void reset_color(FILE* stream) FMT_NOEXCEPT {
+template <typename Char> inline void reset_color(FILE* stream) {
   fputs("\x1b[0m", stream);
 }
 
-template <> inline void reset_color<wchar_t>(FILE* stream) FMT_NOEXCEPT {
+template <> inline void reset_color<wchar_t>(FILE* stream) {
   fputs(L"\x1b[0m", stream);
 }
 
-template <typename Char>
-inline void reset_color(buffer<Char>& buffer) FMT_NOEXCEPT {
+template <typename Char> inline void reset_color(buffer<Char>& buffer) {
   auto reset_color = string_view("\x1b[0m");
   buffer.append(reset_color.begin(), reset_color.end());
 }
 
+template <typename T> struct styled_arg {
+  const T& value;
+  text_style style;
+};
+
 template <typename Char>
 void vformat_to(buffer<Char>& buf, const text_style& ts,
                 basic_string_view<Char> format_str,
@@ -528,9 +483,13 @@ template <typename S, typename Char = char_t<S>>
 void vprint(std::FILE* f, const text_style& ts, const S& format,
             basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   basic_memory_buffer<Char> buf;
-  detail::vformat_to(buf, ts, to_string_view(format), args);
-  buf.push_back(Char(0));
-  detail::fputs(buf.data(), f);
+  detail::vformat_to(buf, ts, detail::to_string_view(format), args);
+  if (detail::is_utf8()) {
+    detail::print(f, basic_string_view<Char>(buf.begin(), buf.size()));
+  } else {
+    buf.push_back(Char(0));
+    detail::fputs(buf.data(), f);
+  }
 }
 
 /**
@@ -549,7 +508,7 @@ template <typename S, typename... Args,
 void print(std::FILE* f, const text_style& ts, const S& format_str,
            const Args&... args) {
   vprint(f, ts, format_str,
-         fmt::make_args_checked<Args...>(format_str, args...));
+         fmt::make_format_args<buffer_context<char_t<S>>>(args...));
 }
 
 /**
@@ -574,7 +533,7 @@ inline std::basic_string<Char> vformat(
     const text_style& ts, const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   basic_memory_buffer<Char> buf;
-  detail::vformat_to(buf, ts, to_string_view(format_str), args);
+  detail::vformat_to(buf, ts, detail::to_string_view(format_str), args);
   return fmt::to_string(buf);
 }
 
@@ -593,8 +552,8 @@ inline std::basic_string<Char> vformat(
 template <typename S, typename... Args, typename Char = char_t<S>>
 inline std::basic_string<Char> format(const text_style& ts, const S& format_str,
                                       const Args&... args) {
-  return fmt::vformat(ts, to_string_view(format_str),
-                      fmt::make_args_checked<Args...>(format_str, args...));
+  return fmt::vformat(ts, detail::to_string_view(format_str),
+                      fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 /**
@@ -628,8 +587,62 @@ template <typename OutputIt, typename S, typename... Args,
 inline auto format_to(OutputIt out, const text_style& ts, const S& format_str,
                       Args&&... args) ->
     typename std::enable_if<enable, OutputIt>::type {
-  return vformat_to(out, ts, to_string_view(format_str),
-                    fmt::make_args_checked<Args...>(format_str, args...));
+  return vformat_to(out, ts, detail::to_string_view(format_str),
+                    fmt::make_format_args<buffer_context<char_t<S>>>(args...));
+}
+
+template <typename T, typename Char>
+struct formatter<detail::styled_arg<T>, Char> : formatter<T, Char> {
+  template <typename FormatContext>
+  auto format(const detail::styled_arg<T>& arg, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    const auto& ts = arg.style;
+    const auto& value = arg.value;
+    auto out = ctx.out();
+
+    bool has_style = false;
+    if (ts.has_emphasis()) {
+      has_style = true;
+      auto emphasis = detail::make_emphasis<Char>(ts.get_emphasis());
+      out = std::copy(emphasis.begin(), emphasis.end(), out);
+    }
+    if (ts.has_foreground()) {
+      has_style = true;
+      auto foreground =
+          detail::make_foreground_color<Char>(ts.get_foreground());
+      out = std::copy(foreground.begin(), foreground.end(), out);
+    }
+    if (ts.has_background()) {
+      has_style = true;
+      auto background =
+          detail::make_background_color<Char>(ts.get_background());
+      out = std::copy(background.begin(), background.end(), out);
+    }
+    out = formatter<T, Char>::format(value, ctx);
+    if (has_style) {
+      auto reset_color = string_view("\x1b[0m");
+      out = std::copy(reset_color.begin(), reset_color.end(), out);
+    }
+    return out;
+  }
+};
+
+/**
+  \rst
+  Returns an argument that will be formatted using ANSI escape sequences,
+  to be used in a formatting function.
+
+  **Example**::
+
+    fmt::print("Elapsed time: {s:.2f} seconds",
+               fmt::styled(1.23, fmt::fg(fmt::color::green) |
+                                 fmt::bg(fmt::color::blue)));
+  \endrst
+ */
+template <typename T>
+FMT_CONSTEXPR auto styled(const T& value, text_style ts)
+    -> detail::styled_arg<remove_cvref_t<T>> {
+  return detail::styled_arg<remove_cvref_t<T>>{value, ts};
 }
 
 FMT_MODULE_EXPORT_END
diff --git a/src/fmt/compile.h b/src/fmt/compile.h
index 1dba3ddb52..c09dd6f2a1 100644
--- a/src/fmt/compile.h
+++ b/src/fmt/compile.h
@@ -13,45 +13,6 @@
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
-// An output iterator that counts the number of objects written to it and
-// discards them.
-class counting_iterator {
- private:
-  size_t count_;
-
- public:
-  using iterator_category = std::output_iterator_tag;
-  using difference_type = std::ptrdiff_t;
-  using pointer = void;
-  using reference = void;
-  using _Unchecked_type = counting_iterator;  // Mark iterator as checked.
-
-  struct value_type {
-    template <typename T> void operator=(const T&) {}
-  };
-
-  counting_iterator() : count_(0) {}
-
-  size_t count() const { return count_; }
-
-  counting_iterator& operator++() {
-    ++count_;
-    return *this;
-  }
-  counting_iterator operator++(int) {
-    auto it = *this;
-    ++*this;
-    return it;
-  }
-
-  friend counting_iterator operator+(counting_iterator it, difference_type n) {
-    it.count_ += static_cast<size_t>(n);
-    return it;
-  }
-
-  value_type operator*() const { return {}; }
-};
-
 template <typename Char, typename InputIt>
 inline counting_iterator copy_str(InputIt begin, InputIt end,
                                   counting_iterator it) {
@@ -75,8 +36,7 @@ template <typename OutputIt> class truncating_iterator_base {
   using difference_type = std::ptrdiff_t;
   using pointer = void;
   using reference = void;
-  using _Unchecked_type =
-      truncating_iterator_base;  // Mark iterator as checked.
+  FMT_UNCHECKED_ITERATOR(truncating_iterator_base);
 
   OutputIt base() const { return out_; }
   size_t count() const { return count_; }
@@ -163,12 +123,12 @@ struct is_compiled_string : std::is_base_of<compiled_string, S> {};
 #  define FMT_COMPILE(s) FMT_STRING(s)
 #endif
 
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename Char, size_t N,
           fmt::detail_exported::fixed_string<Char, N> Str>
 struct udl_compiled_string : compiled_string {
   using char_type = Char;
-  constexpr operator basic_string_view<char_type>() const {
+  explicit constexpr operator basic_string_view<char_type>() const {
     return {Str.data, N - 1};
   }
 };
@@ -377,7 +337,8 @@ template <typename T, typename Char>
 constexpr parse_specs_result<T, Char> parse_specs(basic_string_view<Char> str,
                                                   size_t pos, int next_arg_id) {
   str.remove_prefix(pos);
-  auto ctx = basic_format_parse_context<Char>(str, {}, next_arg_id);
+  auto ctx = compile_parse_context<Char>(str, max_value<int>(), nullptr, {},
+                                         next_arg_id);
   auto f = formatter<T, Char>();
   auto end = f.parse(ctx);
   return {f, pos + fmt::detail::to_unsigned(end - str.data()) + 1,
@@ -573,10 +534,11 @@ FMT_INLINE std::basic_string<typename S::char_type> format(const S&,
   constexpr auto compiled = detail::compile<Args...>(S());
   if constexpr (std::is_same<remove_cvref_t<decltype(compiled)>,
                              detail::unknown_format>()) {
-    return format(static_cast<basic_string_view<typename S::char_type>>(S()),
-                  std::forward<Args>(args)...);
+    return fmt::format(
+        static_cast<basic_string_view<typename S::char_type>>(S()),
+        std::forward<Args>(args)...);
   } else {
-    return format(compiled, std::forward<Args>(args)...);
+    return fmt::format(compiled, std::forward<Args>(args)...);
   }
 }
 
@@ -586,11 +548,11 @@ FMT_CONSTEXPR OutputIt format_to(OutputIt out, const S&, Args&&... args) {
   constexpr auto compiled = detail::compile<Args...>(S());
   if constexpr (std::is_same<remove_cvref_t<decltype(compiled)>,
                              detail::unknown_format>()) {
-    return format_to(out,
-                     static_cast<basic_string_view<typename S::char_type>>(S()),
-                     std::forward<Args>(args)...);
+    return fmt::format_to(
+        out, static_cast<basic_string_view<typename S::char_type>>(S()),
+        std::forward<Args>(args)...);
   } else {
-    return format_to(out, compiled, std::forward<Args>(args)...);
+    return fmt::format_to(out, compiled, std::forward<Args>(args)...);
   }
 }
 #endif
@@ -599,22 +561,23 @@ template <typename OutputIt, typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
 format_to_n_result<OutputIt> format_to_n(OutputIt out, size_t n,
                                          const S& format_str, Args&&... args) {
-  auto it = format_to(detail::truncating_iterator<OutputIt>(out, n), format_str,
-                      std::forward<Args>(args)...);
+  auto it = fmt::format_to(detail::truncating_iterator<OutputIt>(out, n),
+                           format_str, std::forward<Args>(args)...);
   return {it.base(), it.count()};
 }
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
 size_t formatted_size(const S& format_str, const Args&... args) {
-  return format_to(detail::counting_iterator(), format_str, args...).count();
+  return fmt::format_to(detail::counting_iterator(), format_str, args...)
+      .count();
 }
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
 void print(std::FILE* f, const S& format_str, const Args&... args) {
   memory_buffer buffer;
-  format_to(std::back_inserter(buffer), format_str, args...);
+  fmt::format_to(std::back_inserter(buffer), format_str, args...);
   detail::print(f, {buffer.data(), buffer.size()});
 }
 
@@ -624,14 +587,12 @@ void print(const S& format_str, const Args&... args) {
   print(stdout, format_str, args...);
 }
 
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 inline namespace literals {
-template <detail_exported::fixed_string Str>
-constexpr detail::udl_compiled_string<
-    remove_cvref_t<decltype(Str.data[0])>,
-    sizeof(Str.data) / sizeof(decltype(Str.data[0])), Str>
-operator""_cf() {
-  return {};
+template <detail_exported::fixed_string Str> constexpr auto operator""_cf() {
+  using char_t = remove_cvref_t<decltype(Str.data[0])>;
+  return detail::udl_compiled_string<char_t, sizeof(Str.data) / sizeof(char_t),
+                                     Str>();
 }
 }  // namespace literals
 #endif
diff --git a/src/fmt/core.h b/src/fmt/core.h
index 2fafa777ba..2591bb16fa 100644
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@@ -10,14 +10,14 @@
 
 #include <cstddef>  // std::byte
 #include <cstdio>   // std::FILE
-#include <cstring>
+#include <cstring>  // std::strlen
 #include <iterator>
 #include <limits>
 #include <string>
 #include <type_traits>
 
 // The fmt library version in the form major * 10000 + minor * 100 + patch.
-#define FMT_VERSION 80101
+#define FMT_VERSION 90000
 
 #if defined(__clang__) && !defined(__ibmxl__)
 #  define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__)
@@ -49,29 +49,29 @@
 #  define FMT_ICC_VERSION 0
 #endif
 
-#ifdef __NVCC__
-#  define FMT_NVCC __NVCC__
-#else
-#  define FMT_NVCC 0
-#endif
-
 #ifdef _MSC_VER
-#  define FMT_MSC_VER _MSC_VER
+#  define FMT_MSC_VERSION _MSC_VER
 #  define FMT_MSC_WARNING(...) __pragma(warning(__VA_ARGS__))
 #else
-#  define FMT_MSC_VER 0
+#  define FMT_MSC_VERSION 0
 #  define FMT_MSC_WARNING(...)
 #endif
 
+#ifdef _MSVC_LANG
+#  define FMT_CPLUSPLUS _MSVC_LANG
+#else
+#  define FMT_CPLUSPLUS __cplusplus
+#endif
+
 #ifdef __has_feature
 #  define FMT_HAS_FEATURE(x) __has_feature(x)
 #else
 #  define FMT_HAS_FEATURE(x) 0
 #endif
 
-#if defined(__has_include) &&                             \
-    (!defined(__INTELLISENSE__) || FMT_MSC_VER > 1900) && \
-    (!FMT_ICC_VERSION || FMT_ICC_VERSION >= 1600)
+#if (defined(__has_include) || FMT_ICC_VERSION >= 1600 || \
+     FMT_MSC_VERSION > 1900) &&                           \
+    !defined(__INTELLISENSE__)
 #  define FMT_HAS_INCLUDE(x) __has_include(x)
 #else
 #  define FMT_HAS_INCLUDE(x) 0
@@ -83,12 +83,6 @@
 #  define FMT_HAS_CPP_ATTRIBUTE(x) 0
 #endif
 
-#ifdef _MSVC_LANG
-#  define FMT_CPLUSPLUS _MSVC_LANG
-#else
-#  define FMT_CPLUSPLUS __cplusplus
-#endif
-
 #define FMT_HAS_CPP14_ATTRIBUTE(attribute) \
   (FMT_CPLUSPLUS >= 201402L && FMT_HAS_CPP_ATTRIBUTE(attribute))
 
@@ -98,37 +92,38 @@
 // Check if relaxed C++14 constexpr is supported.
 // GCC doesn't allow throw in constexpr until version 6 (bug 67371).
 #ifndef FMT_USE_CONSTEXPR
-#  define FMT_USE_CONSTEXPR                                           \
-    (FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VER >= 1912 || \
-     (FMT_GCC_VERSION >= 600 && __cplusplus >= 201402L)) &&           \
-        !FMT_NVCC && !FMT_ICC_VERSION
+#  if (FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VERSION >= 1912 || \
+       (FMT_GCC_VERSION >= 600 && FMT_CPLUSPLUS >= 201402L)) &&             \
+      !FMT_ICC_VERSION && !defined(__NVCC__)
+#    define FMT_USE_CONSTEXPR 1
+#  else
+#    define FMT_USE_CONSTEXPR 0
+#  endif
 #endif
 #if FMT_USE_CONSTEXPR
 #  define FMT_CONSTEXPR constexpr
-#  define FMT_CONSTEXPR_DECL constexpr
 #else
 #  define FMT_CONSTEXPR
-#  define FMT_CONSTEXPR_DECL
 #endif
 
-#if ((__cplusplus >= 202002L) &&                              \
+#if ((FMT_CPLUSPLUS >= 202002L) &&                            \
      (!defined(_GLIBCXX_RELEASE) || _GLIBCXX_RELEASE > 9)) || \
-    (__cplusplus >= 201709L && FMT_GCC_VERSION >= 1002)
+    (FMT_CPLUSPLUS >= 201709L && FMT_GCC_VERSION >= 1002)
 #  define FMT_CONSTEXPR20 constexpr
 #else
 #  define FMT_CONSTEXPR20
 #endif
 
-// Check if constexpr std::char_traits<>::compare,length is supported.
+// Check if constexpr std::char_traits<>::{compare,length} are supported.
 #if defined(__GLIBCXX__)
-#  if __cplusplus >= 201703L && defined(_GLIBCXX_RELEASE) && \
+#  if FMT_CPLUSPLUS >= 201703L && defined(_GLIBCXX_RELEASE) && \
       _GLIBCXX_RELEASE >= 7  // GCC 7+ libstdc++ has _GLIBCXX_RELEASE.
 #    define FMT_CONSTEXPR_CHAR_TRAITS constexpr
 #  endif
-#elif defined(_LIBCPP_VERSION) && __cplusplus >= 201703L && \
+#elif defined(_LIBCPP_VERSION) && FMT_CPLUSPLUS >= 201703L && \
     _LIBCPP_VERSION >= 4000
 #  define FMT_CONSTEXPR_CHAR_TRAITS constexpr
-#elif FMT_MSC_VER >= 1914 && _MSVC_LANG >= 201703L
+#elif FMT_MSC_VERSION >= 1914 && FMT_CPLUSPLUS >= 201703L
 #  define FMT_CONSTEXPR_CHAR_TRAITS constexpr
 #endif
 #ifndef FMT_CONSTEXPR_CHAR_TRAITS
@@ -138,57 +133,43 @@
 // Check if exceptions are disabled.
 #ifndef FMT_EXCEPTIONS
 #  if (defined(__GNUC__) && !defined(__EXCEPTIONS)) || \
-      FMT_MSC_VER && !_HAS_EXCEPTIONS
+      (FMT_MSC_VERSION && !_HAS_EXCEPTIONS)
 #    define FMT_EXCEPTIONS 0
 #  else
 #    define FMT_EXCEPTIONS 1
 #  endif
 #endif
 
-// Define FMT_USE_NOEXCEPT to make fmt use noexcept (C++11 feature).
-#ifndef FMT_USE_NOEXCEPT
-#  define FMT_USE_NOEXCEPT 0
-#endif
-
-#if FMT_USE_NOEXCEPT || FMT_HAS_FEATURE(cxx_noexcept) || \
-    FMT_GCC_VERSION >= 408 || FMT_MSC_VER >= 1900
-#  define FMT_DETECTED_NOEXCEPT noexcept
-#  define FMT_HAS_CXX11_NOEXCEPT 1
-#else
-#  define FMT_DETECTED_NOEXCEPT throw()
-#  define FMT_HAS_CXX11_NOEXCEPT 0
-#endif
-
-#ifndef FMT_NOEXCEPT
-#  if FMT_EXCEPTIONS || FMT_HAS_CXX11_NOEXCEPT
-#    define FMT_NOEXCEPT FMT_DETECTED_NOEXCEPT
+#ifndef FMT_DEPRECATED
+#  if FMT_HAS_CPP14_ATTRIBUTE(deprecated) || FMT_MSC_VERSION >= 1900
+#    define FMT_DEPRECATED [[deprecated]]
 #  else
-#    define FMT_NOEXCEPT
+#    if (defined(__GNUC__) && !defined(__LCC__)) || defined(__clang__)
+#      define FMT_DEPRECATED __attribute__((deprecated))
+#    elif FMT_MSC_VERSION
+#      define FMT_DEPRECATED __declspec(deprecated)
+#    else
+#      define FMT_DEPRECATED /* deprecated */
+#    endif
 #  endif
 #endif
 
 // [[noreturn]] is disabled on MSVC and NVCC because of bogus unreachable code
 // warnings.
-#if FMT_EXCEPTIONS && FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VER && \
-    !FMT_NVCC
+#if FMT_EXCEPTIONS && FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VERSION && \
+    !defined(__NVCC__)
 #  define FMT_NORETURN [[noreturn]]
 #else
 #  define FMT_NORETURN
 #endif
 
-#if __cplusplus == 201103L || __cplusplus == 201402L
-#  if defined(__INTEL_COMPILER) || defined(__PGI)
-#    define FMT_FALLTHROUGH
-#  elif defined(__clang__)
-#    define FMT_FALLTHROUGH [[clang::fallthrough]]
-#  elif FMT_GCC_VERSION >= 700 && \
-      (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520)
-#    define FMT_FALLTHROUGH [[gnu::fallthrough]]
-#  else
-#    define FMT_FALLTHROUGH
-#  endif
-#elif FMT_HAS_CPP17_ATTRIBUTE(fallthrough)
+#if FMT_HAS_CPP17_ATTRIBUTE(fallthrough)
 #  define FMT_FALLTHROUGH [[fallthrough]]
+#elif defined(__clang__)
+#  define FMT_FALLTHROUGH [[clang::fallthrough]]
+#elif FMT_GCC_VERSION >= 700 && \
+    (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520)
+#  define FMT_FALLTHROUGH [[gnu::fallthrough]]
 #else
 #  define FMT_FALLTHROUGH
 #endif
@@ -219,22 +200,15 @@
 #  endif
 #endif
 
-#ifndef FMT_DEPRECATED
-#  if FMT_HAS_CPP14_ATTRIBUTE(deprecated) || FMT_MSC_VER >= 1900
-#    define FMT_DEPRECATED [[deprecated]]
-#  else
-#    if (defined(__GNUC__) && !defined(__LCC__)) || defined(__clang__)
-#      define FMT_DEPRECATED __attribute__((deprecated))
-#    elif FMT_MSC_VER
-#      define FMT_DEPRECATED __declspec(deprecated)
-#    else
-#      define FMT_DEPRECATED /* deprecated */
-#    endif
-#  endif
+#ifdef _MSC_VER
+#  define FMT_UNCHECKED_ITERATOR(It) \
+    using _Unchecked_type = It  // Mark iterator as checked.
+#else
+#  define FMT_UNCHECKED_ITERATOR(It) using unchecked_type = It
 #endif
 
 // LAMMPS customization
-// use 'v8_lmp' namespace instead of 'v8' so that our
+// use 'v9_lmp' namespace instead of 'v9' so that our
 // bundled copy does not collide with linking other code
 // using system wide installations which may be using
 // a different version.
@@ -242,7 +216,7 @@
 #ifndef FMT_BEGIN_NAMESPACE
 #  define FMT_BEGIN_NAMESPACE \
     namespace fmt {           \
-    inline namespace v8_lmp {
+    inline namespace v9_lmp {
 #  define FMT_END_NAMESPACE \
     }                       \
     }
@@ -276,25 +250,24 @@
 #endif
 
 // libc++ supports string_view in pre-c++17.
-#if (FMT_HAS_INCLUDE(<string_view>) &&                       \
-     (__cplusplus > 201402L || defined(_LIBCPP_VERSION))) || \
-    (defined(_MSVC_LANG) && _MSVC_LANG > 201402L && _MSC_VER >= 1910)
+#if FMT_HAS_INCLUDE(<string_view>) && \
+    (FMT_CPLUSPLUS >= 201703L || defined(_LIBCPP_VERSION))
 #  include <string_view>
 #  define FMT_USE_STRING_VIEW
-#elif FMT_HAS_INCLUDE("experimental/string_view") && __cplusplus >= 201402L
+#elif FMT_HAS_INCLUDE("experimental/string_view") && FMT_CPLUSPLUS >= 201402L
 #  include <experimental/string_view>
 #  define FMT_USE_EXPERIMENTAL_STRING_VIEW
 #endif
 
 #ifndef FMT_UNICODE
-#  define FMT_UNICODE !FMT_MSC_VER
+#  define FMT_UNICODE !FMT_MSC_VERSION
 #endif
 
 #ifndef FMT_CONSTEVAL
-#  if ((FMT_GCC_VERSION >= 1000 || FMT_CLANG_VERSION >= 1101) &&      \
-       __cplusplus > 201703L && !defined(__apple_build_version__)) || \
-      (defined(__cpp_consteval) &&                                    \
-       (!FMT_MSC_VER || _MSC_FULL_VER >= 193030704))
+#  if ((FMT_GCC_VERSION >= 1000 || FMT_CLANG_VERSION >= 1101) &&         \
+       FMT_CPLUSPLUS >= 202002L && !defined(__apple_build_version__)) || \
+      (defined(__cpp_consteval) &&                                       \
+       (!FMT_MSC_VERSION || _MSC_FULL_VER >= 193030704))
 // consteval is broken in MSVC before VS2022 and Apple clang 13.
 #    define FMT_CONSTEVAL consteval
 #    define FMT_HAS_CONSTEVAL
@@ -303,21 +276,19 @@
 #  endif
 #endif
 
-#ifndef FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
-#  if defined(__cpp_nontype_template_args) &&                \
-      ((FMT_GCC_VERSION >= 903 && __cplusplus >= 201709L) || \
+#ifndef FMT_USE_NONTYPE_TEMPLATE_ARGS
+#  if defined(__cpp_nontype_template_args) &&                  \
+      ((FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L) || \
        __cpp_nontype_template_args >= 201911L)
-#    define FMT_USE_NONTYPE_TEMPLATE_PARAMETERS 1
+#    define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
 #  else
-#    define FMT_USE_NONTYPE_TEMPLATE_PARAMETERS 0
+#    define FMT_USE_NONTYPE_TEMPLATE_ARGS 0
 #  endif
 #endif
 
 // Enable minimal optimizations for more compact code in debug mode.
 FMT_GCC_PRAGMA("GCC push_options")
-// LAMMPS CUSTOMIZATION: suppress warning about pragma with KOKKOS
-#if !defined(__OPTIMIZE__) && !defined(LMP_KOKKOS)
-// END LAMMPS CUSTOMIZATION
+#if !defined(__OPTIMIZE__) && !defined(__NVCOMPILER)
 FMT_GCC_PRAGMA("GCC optimize(\"Og\")")
 #endif
 
@@ -338,6 +309,20 @@ template <typename T>
 using remove_cvref_t = typename std::remove_cv<remove_reference_t<T>>::type;
 template <typename T> struct type_identity { using type = T; };
 template <typename T> using type_identity_t = typename type_identity<T>::type;
+template <typename T>
+using underlying_t = typename std::underlying_type<T>::type;
+
+template <typename...> struct disjunction : std::false_type {};
+template <typename P> struct disjunction<P> : P {};
+template <typename P1, typename... Pn>
+struct disjunction<P1, Pn...>
+    : conditional_t<bool(P1::value), P1, disjunction<Pn...>> {};
+
+template <typename...> struct conjunction : std::true_type {};
+template <typename P> struct conjunction<P> : P {};
+template <typename P1, typename... Pn>
+struct conjunction<P1, Pn...>
+    : conditional_t<bool(P1::value), conjunction<Pn...>, P1> {};
 
 struct monostate {
   constexpr monostate() {}
@@ -354,13 +339,13 @@ struct monostate {
 
 FMT_BEGIN_DETAIL_NAMESPACE
 
-// Suppress "unused variable" warnings with the method described in
+// Suppresses "unused variable" warnings with the method described in
 // https://herbsutter.com/2009/10/18/mailbag-shutting-up-compiler-warnings/.
 // (void)var does not work on many Intel compilers.
 template <typename... T> FMT_CONSTEXPR void ignore_unused(const T&...) {}
 
-constexpr FMT_INLINE auto is_constant_evaluated(bool default_value = false)
-    FMT_NOEXCEPT -> bool {
+constexpr FMT_INLINE auto is_constant_evaluated(
+    bool default_value = false) noexcept -> bool {
 #ifdef __cpp_lib_is_constant_evaluated
   ignore_unused(default_value);
   return std::is_constant_evaluated();
@@ -369,7 +354,7 @@ constexpr FMT_INLINE auto is_constant_evaluated(bool default_value = false)
 #endif
 }
 
-// A function to suppress "conditional expression is constant" warnings.
+// Suppresses "conditional expression is constant" warnings.
 template <typename T> constexpr FMT_INLINE auto const_check(T value) -> T {
   return value;
 }
@@ -379,7 +364,7 @@ FMT_NORETURN FMT_API void assert_fail(const char* file, int line,
 
 #ifndef FMT_ASSERT
 #  ifdef NDEBUG
-// FMT_ASSERT is not empty to avoid -Werror=empty-body.
+// FMT_ASSERT is not empty to avoid -Wempty-body.
 #    define FMT_ASSERT(condition, message) \
       ::fmt::detail::ignore_unused((condition), (message))
 #  else
@@ -390,12 +375,6 @@ FMT_NORETURN FMT_API void assert_fail(const char* file, int line,
 #  endif
 #endif
 
-#ifdef __cpp_lib_byte
-using byte = std::byte;
-#else
-enum class byte : unsigned char {};
-#endif
-
 #if defined(FMT_USE_STRING_VIEW)
 template <typename Char> using std_string_view = std::basic_string_view<Char>;
 #elif defined(FMT_USE_EXPERIMENTAL_STRING_VIEW)
@@ -407,11 +386,11 @@ template <typename T> struct std_string_view {};
 
 #ifdef FMT_USE_INT128
 // Do nothing.
-#elif defined(__SIZEOF_INT128__) && !FMT_NVCC && \
-    !(FMT_CLANG_VERSION && FMT_MSC_VER)
+#elif defined(__SIZEOF_INT128__) && !defined(__NVCC__) && \
+    !(FMT_CLANG_VERSION && FMT_MSC_VERSION)
 #  define FMT_USE_INT128 1
-using int128_t = __int128_t;
-using uint128_t = __uint128_t;
+using int128_opt = __int128_t;  // An optional native 128-bit integer.
+using uint128_opt = __uint128_t;
 template <typename T> inline auto convert_for_visit(T value) -> T {
   return value;
 }
@@ -419,29 +398,24 @@ template <typename T> inline auto convert_for_visit(T value) -> T {
 #  define FMT_USE_INT128 0
 #endif
 #if !FMT_USE_INT128
-enum class int128_t {};
-enum class uint128_t {};
+enum class int128_opt {};
+enum class uint128_opt {};
 // Reduce template instantiations.
-template <typename T> inline auto convert_for_visit(T) -> monostate {
-  return {};
-}
+template <typename T> auto convert_for_visit(T) -> monostate { return {}; }
 #endif
 
 // Casts a nonnegative integer to unsigned.
 template <typename Int>
 FMT_CONSTEXPR auto to_unsigned(Int value) ->
     typename std::make_unsigned<Int>::type {
-  // LAMMPS  CUSTOMIZATION
-  // FMT_ASSERT(value >= 0, "negative value");
-  // END LAMMPS CUSTOMIZATION
+  FMT_ASSERT(value >= 0, "negative value");
   return static_cast<typename std::make_unsigned<Int>::type>(value);
 }
 
 FMT_MSC_WARNING(suppress : 4566) constexpr unsigned char micro[] = "\u00B5";
 
 constexpr auto is_utf8() -> bool {
-  // Avoid buggy sign extensions in MSVC's constant evaluation mode.
-  // https://developercommunity.visualstudio.com/t/C-difference-in-behavior-for-unsigned/1233612
+  // Avoid buggy sign extensions in MSVC's constant evaluation mode (#2297).
   using uchar = unsigned char;
   return FMT_UNICODE || (sizeof(micro) == 3 && uchar(micro[0]) == 0xC2 &&
                          uchar(micro[1]) == 0xB5);
@@ -464,12 +438,11 @@ template <typename Char> class basic_string_view {
   using value_type = Char;
   using iterator = const Char*;
 
-  constexpr basic_string_view() FMT_NOEXCEPT : data_(nullptr), size_(0) {}
+  constexpr basic_string_view() noexcept : data_(nullptr), size_(0) {}
 
   /** Constructs a string reference object from a C string and a size. */
-  constexpr basic_string_view(const Char* s, size_t count) FMT_NOEXCEPT
-      : data_(s),
-        size_(count) {}
+  constexpr basic_string_view(const Char* s, size_t count) noexcept
+      : data_(s), size_(count) {}
 
   /**
     \rst
@@ -489,29 +462,28 @@ template <typename Char> class basic_string_view {
   /** Constructs a string reference from a ``std::basic_string`` object. */
   template <typename Traits, typename Alloc>
   FMT_CONSTEXPR basic_string_view(
-      const std::basic_string<Char, Traits, Alloc>& s) FMT_NOEXCEPT
-      : data_(s.data()),
-        size_(s.size()) {}
+      const std::basic_string<Char, Traits, Alloc>& s) noexcept
+      : data_(s.data()), size_(s.size()) {}
 
   template <typename S, FMT_ENABLE_IF(std::is_same<
                                       S, detail::std_string_view<Char>>::value)>
-  FMT_CONSTEXPR basic_string_view(S s) FMT_NOEXCEPT : data_(s.data()),
-                                                      size_(s.size()) {}
+  FMT_CONSTEXPR basic_string_view(S s) noexcept
+      : data_(s.data()), size_(s.size()) {}
 
   /** Returns a pointer to the string data. */
-  constexpr auto data() const FMT_NOEXCEPT -> const Char* { return data_; }
+  constexpr auto data() const noexcept -> const Char* { return data_; }
 
   /** Returns the string size. */
-  constexpr auto size() const FMT_NOEXCEPT -> size_t { return size_; }
+  constexpr auto size() const noexcept -> size_t { return size_; }
 
-  constexpr auto begin() const FMT_NOEXCEPT -> iterator { return data_; }
-  constexpr auto end() const FMT_NOEXCEPT -> iterator { return data_ + size_; }
+  constexpr auto begin() const noexcept -> iterator { return data_; }
+  constexpr auto end() const noexcept -> iterator { return data_ + size_; }
 
-  constexpr auto operator[](size_t pos) const FMT_NOEXCEPT -> const Char& {
+  constexpr auto operator[](size_t pos) const noexcept -> const Char& {
     return data_[pos];
   }
 
-  FMT_CONSTEXPR void remove_prefix(size_t n) FMT_NOEXCEPT {
+  FMT_CONSTEXPR void remove_prefix(size_t n) noexcept {
     data_ += n;
     size_ -= n;
   }
@@ -553,6 +525,14 @@ using string_view = basic_string_view<char>;
 template <typename T> struct is_char : std::false_type {};
 template <> struct is_char<char> : std::true_type {};
 
+FMT_BEGIN_DETAIL_NAMESPACE
+
+// A base class for compile-time strings.
+struct compile_string {};
+
+template <typename S>
+struct is_compile_string : std::is_base_of<compile_string, S> {};
+
 // Returns a string view of `s`.
 template <typename Char, FMT_ENABLE_IF(is_char<Char>::value)>
 FMT_INLINE auto to_string_view(const Char* s) -> basic_string_view<Char> {
@@ -569,33 +549,21 @@ constexpr auto to_string_view(basic_string_view<Char> s)
   return s;
 }
 template <typename Char,
-          FMT_ENABLE_IF(!std::is_empty<detail::std_string_view<Char>>::value)>
-inline auto to_string_view(detail::std_string_view<Char> s)
-    -> basic_string_view<Char> {
+          FMT_ENABLE_IF(!std::is_empty<std_string_view<Char>>::value)>
+inline auto to_string_view(std_string_view<Char> s) -> basic_string_view<Char> {
   return s;
 }
-
-// A base class for compile-time strings. It is defined in the fmt namespace to
-// make formatting functions visible via ADL, e.g. format(FMT_STRING("{}"), 42).
-struct compile_string {};
-
-template <typename S>
-struct is_compile_string : std::is_base_of<compile_string, S> {};
-
 template <typename S, FMT_ENABLE_IF(is_compile_string<S>::value)>
 constexpr auto to_string_view(const S& s)
     -> basic_string_view<typename S::char_type> {
   return basic_string_view<typename S::char_type>(s);
 }
-
-FMT_BEGIN_DETAIL_NAMESPACE
-
 void to_string_view(...);
-using fmt::to_string_view;
 
 // Specifies whether S is a string type convertible to fmt::basic_string_view.
 // It should be a constexpr function but MSVC 2017 fails to compile it in
 // enable_if and MSVC 2015 fails to compile it as an alias template.
+// ADL invocation of to_string_view is DEPRECATED!
 template <typename S>
 struct is_string : std::is_class<decltype(to_string_view(std::declval<S>()))> {
 };
@@ -606,17 +574,60 @@ template <typename S> struct char_t_impl<S, enable_if_t<is_string<S>::value>> {
   using type = typename result::value_type;
 };
 
-// Reports a compile-time error if S is not a valid format string.
-template <typename..., typename S, FMT_ENABLE_IF(!is_compile_string<S>::value)>
-FMT_INLINE void check_format_string(const S&) {
-#ifdef FMT_ENFORCE_COMPILE_STRING
-  static_assert(is_compile_string<S>::value,
-                "FMT_ENFORCE_COMPILE_STRING requires all format strings to use "
-                "FMT_STRING.");
-#endif
+enum class type {
+  none_type,
+  // Integer types should go first,
+  int_type,
+  uint_type,
+  long_long_type,
+  ulong_long_type,
+  int128_type,
+  uint128_type,
+  bool_type,
+  char_type,
+  last_integer_type = char_type,
+  // followed by floating-point types.
+  float_type,
+  double_type,
+  long_double_type,
+  last_numeric_type = long_double_type,
+  cstring_type,
+  string_type,
+  pointer_type,
+  custom_type
+};
+
+// Maps core type T to the corresponding type enum constant.
+template <typename T, typename Char>
+struct type_constant : std::integral_constant<type, type::custom_type> {};
+
+#define FMT_TYPE_CONSTANT(Type, constant) \
+  template <typename Char>                \
+  struct type_constant<Type, Char>        \
+      : std::integral_constant<type, type::constant> {}
+
+FMT_TYPE_CONSTANT(int, int_type);
+FMT_TYPE_CONSTANT(unsigned, uint_type);
+FMT_TYPE_CONSTANT(long long, long_long_type);
+FMT_TYPE_CONSTANT(unsigned long long, ulong_long_type);
+FMT_TYPE_CONSTANT(int128_opt, int128_type);
+FMT_TYPE_CONSTANT(uint128_opt, uint128_type);
+FMT_TYPE_CONSTANT(bool, bool_type);
+FMT_TYPE_CONSTANT(Char, char_type);
+FMT_TYPE_CONSTANT(float, float_type);
+FMT_TYPE_CONSTANT(double, double_type);
+FMT_TYPE_CONSTANT(long double, long_double_type);
+FMT_TYPE_CONSTANT(const Char*, cstring_type);
+FMT_TYPE_CONSTANT(basic_string_view<Char>, string_type);
+FMT_TYPE_CONSTANT(const void*, pointer_type);
+
+constexpr bool is_integral_type(type t) {
+  return t > type::none_type && t <= type::last_integer_type;
+}
+
+constexpr bool is_arithmetic_type(type t) {
+  return t > type::none_type && t <= type::last_numeric_type;
 }
-template <typename..., typename S, FMT_ENABLE_IF(is_compile_string<S>::value)>
-void check_format_string(S);
 
 FMT_NORETURN FMT_API void throw_format_error(const char* message);
 
@@ -625,7 +636,9 @@ struct error_handler {
   constexpr error_handler(const error_handler&) = default;
 
   // This function is intentionally not constexpr to give a compile-time error.
-  FMT_NORETURN FMT_API void on_error(const char* message);
+  FMT_NORETURN void on_error(const char* message) {
+    throw_format_error(message);
+  }
 };
 FMT_END_DETAIL_NAMESPACE
 
@@ -645,6 +658,8 @@ class basic_format_parse_context : private ErrorHandler {
   basic_string_view<Char> format_str_;
   int next_arg_id_;
 
+  FMT_CONSTEXPR void do_check_arg_id(int id);
+
  public:
   using char_type = Char;
   using iterator = typename basic_string_view<Char>::iterator;
@@ -658,16 +673,14 @@ class basic_format_parse_context : private ErrorHandler {
     Returns an iterator to the beginning of the format string range being
     parsed.
    */
-  constexpr auto begin() const FMT_NOEXCEPT -> iterator {
+  constexpr auto begin() const noexcept -> iterator {
     return format_str_.begin();
   }
 
   /**
     Returns an iterator past the end of the format string range being parsed.
    */
-  constexpr auto end() const FMT_NOEXCEPT -> iterator {
-    return format_str_.end();
-  }
+  constexpr auto end() const noexcept -> iterator { return format_str_.end(); }
 
   /** Advances the begin iterator to ``it``. */
   FMT_CONSTEXPR void advance_to(iterator it) {
@@ -679,22 +692,26 @@ class basic_format_parse_context : private ErrorHandler {
     the next argument index and switches to the automatic indexing.
    */
   FMT_CONSTEXPR auto next_arg_id() -> int {
-    // Don't check if the argument id is valid to avoid overhead and because it
-    // will be checked during formatting anyway.
-    if (next_arg_id_ >= 0) return next_arg_id_++;
-    on_error("cannot switch from manual to automatic argument indexing");
-    return 0;
+    if (next_arg_id_ < 0) {
+      on_error("cannot switch from manual to automatic argument indexing");
+      return 0;
+    }
+    int id = next_arg_id_++;
+    do_check_arg_id(id);
+    return id;
   }
 
   /**
     Reports an error if using the automatic argument indexing; otherwise
     switches to the manual indexing.
    */
-  FMT_CONSTEXPR void check_arg_id(int) {
-    if (next_arg_id_ > 0)
+  FMT_CONSTEXPR void check_arg_id(int id) {
+    if (next_arg_id_ > 0) {
       on_error("cannot switch from automatic to manual argument indexing");
-    else
-      next_arg_id_ = -1;
+      return;
+    }
+    next_arg_id_ = -1;
+    do_check_arg_id(id);
   }
 
   FMT_CONSTEXPR void check_arg_id(basic_string_view<Char>) {}
@@ -708,6 +725,50 @@ class basic_format_parse_context : private ErrorHandler {
 
 using format_parse_context = basic_format_parse_context<char>;
 
+FMT_BEGIN_DETAIL_NAMESPACE
+// A parse context with extra data used only in compile-time checks.
+template <typename Char, typename ErrorHandler = detail::error_handler>
+class compile_parse_context
+    : public basic_format_parse_context<Char, ErrorHandler> {
+ private:
+  int num_args_;
+  const type* types_;
+  using base = basic_format_parse_context<Char, ErrorHandler>;
+
+ public:
+  explicit FMT_CONSTEXPR compile_parse_context(
+      basic_string_view<Char> format_str, int num_args, const type* types,
+      ErrorHandler eh = {}, int next_arg_id = 0)
+      : base(format_str, eh, next_arg_id), num_args_(num_args), types_(types) {}
+
+  constexpr int num_args() const { return num_args_; }
+
+  FMT_CONSTEXPR auto next_arg_id() -> int {
+    int id = base::next_arg_id();
+    if (id >= num_args_) this->on_error("argument not found");
+    return id;
+  }
+
+  FMT_CONSTEXPR void check_arg_id(int id) {
+    base::check_arg_id(id);
+    if (id >= num_args_) this->on_error("argument not found");
+  }
+  using base::check_arg_id;
+};
+FMT_END_DETAIL_NAMESPACE
+
+template <typename Char, typename ErrorHandler>
+FMT_CONSTEXPR void
+basic_format_parse_context<Char, ErrorHandler>::do_check_arg_id(int id) {
+  // Argument id is only checked at compile-time during parsing because
+  // formatting has its own validation.
+  if (detail::is_constant_evaluated() && FMT_GCC_VERSION >= 1200) {
+    using context = detail::compile_parse_context<Char, ErrorHandler>;
+    if (id >= static_cast<context*>(this)->num_args())
+      on_error("argument not found");
+  }
+}
+
 template <typename Context> class basic_format_arg;
 template <typename Context> class basic_format_args;
 template <typename Context> class dynamic_format_arg_store;
@@ -754,10 +815,10 @@ constexpr auto has_const_formatter() -> bool {
 template <typename Container>
 inline auto get_container(std::back_insert_iterator<Container> it)
     -> Container& {
-  using bi_iterator = std::back_insert_iterator<Container>;
-  struct accessor : bi_iterator {
-    accessor(bi_iterator iter) : bi_iterator(iter) {}
-    using bi_iterator::container;
+  using base = std::back_insert_iterator<Container>;
+  struct accessor : base {
+    accessor(base b) : base(b) {}
+    using base::container;
   };
   return *accessor(it).container;
 }
@@ -794,18 +855,16 @@ template <typename T> class buffer {
  protected:
   // Don't initialize ptr_ since it is not accessed to save a few cycles.
   FMT_MSC_WARNING(suppress : 26495)
-  buffer(size_t sz) FMT_NOEXCEPT : size_(sz), capacity_(sz) {}
+  buffer(size_t sz) noexcept : size_(sz), capacity_(sz) {}
 
-  FMT_CONSTEXPR20 buffer(T* p = nullptr, size_t sz = 0,
-                         size_t cap = 0) FMT_NOEXCEPT : ptr_(p),
-                                                        size_(sz),
-                                                        capacity_(cap) {}
+  FMT_CONSTEXPR20 buffer(T* p = nullptr, size_t sz = 0, size_t cap = 0) noexcept
+      : ptr_(p), size_(sz), capacity_(cap) {}
 
   FMT_CONSTEXPR20 ~buffer() = default;
   buffer(buffer&&) = default;
 
   /** Sets the buffer data and capacity. */
-  FMT_CONSTEXPR void set(T* buf_data, size_t buf_capacity) FMT_NOEXCEPT {
+  FMT_CONSTEXPR void set(T* buf_data, size_t buf_capacity) noexcept {
     ptr_ = buf_data;
     capacity_ = buf_capacity;
   }
@@ -820,23 +879,23 @@ template <typename T> class buffer {
   buffer(const buffer&) = delete;
   void operator=(const buffer&) = delete;
 
-  auto begin() FMT_NOEXCEPT -> T* { return ptr_; }
-  auto end() FMT_NOEXCEPT -> T* { return ptr_ + size_; }
+  auto begin() noexcept -> T* { return ptr_; }
+  auto end() noexcept -> T* { return ptr_ + size_; }
 
-  auto begin() const FMT_NOEXCEPT -> const T* { return ptr_; }
-  auto end() const FMT_NOEXCEPT -> const T* { return ptr_ + size_; }
+  auto begin() const noexcept -> const T* { return ptr_; }
+  auto end() const noexcept -> const T* { return ptr_ + size_; }
 
   /** Returns the size of this buffer. */
-  constexpr auto size() const FMT_NOEXCEPT -> size_t { return size_; }
+  constexpr auto size() const noexcept -> size_t { return size_; }
 
   /** Returns the capacity of this buffer. */
-  constexpr auto capacity() const FMT_NOEXCEPT -> size_t { return capacity_; }
+  constexpr auto capacity() const noexcept -> size_t { return capacity_; }
 
   /** Returns a pointer to the buffer data. */
-  FMT_CONSTEXPR auto data() FMT_NOEXCEPT -> T* { return ptr_; }
+  FMT_CONSTEXPR auto data() noexcept -> T* { return ptr_; }
 
   /** Returns a pointer to the buffer data. */
-  FMT_CONSTEXPR auto data() const FMT_NOEXCEPT -> const T* { return ptr_; }
+  FMT_CONSTEXPR auto data() const noexcept -> const T* { return ptr_; }
 
   /** Clears this buffer. */
   void clear() { size_ = 0; }
@@ -1003,6 +1062,7 @@ class iterator_buffer<std::back_insert_iterator<Container>,
       : buffer<typename Container::value_type>(c.size()), container_(c) {}
   explicit iterator_buffer(std::back_insert_iterator<Container> out, size_t = 0)
       : iterator_buffer(get_container(out)) {}
+
   auto out() -> std::back_insert_iterator<Container> {
     return std::back_inserter(container_);
   }
@@ -1054,7 +1114,11 @@ struct fallback_formatter {
 // Specifies if T has an enabled fallback_formatter specialization.
 template <typename T, typename Char>
 using has_fallback_formatter =
+#ifdef FMT_DEPRECATED_OSTREAM
     std::is_constructible<fallback_formatter<T, Char>>;
+#else
+    std::false_type;
+#endif
 
 struct view {};
 
@@ -1138,61 +1202,6 @@ constexpr auto count_statically_named_args() -> size_t {
   return count<is_statically_named_arg<Args>::value...>();
 }
 
-enum class type {
-  none_type,
-  // Integer types should go first,
-  int_type,
-  uint_type,
-  long_long_type,
-  ulong_long_type,
-  int128_type,
-  uint128_type,
-  bool_type,
-  char_type,
-  last_integer_type = char_type,
-  // followed by floating-point types.
-  float_type,
-  double_type,
-  long_double_type,
-  last_numeric_type = long_double_type,
-  cstring_type,
-  string_type,
-  pointer_type,
-  custom_type
-};
-
-// Maps core type T to the corresponding type enum constant.
-template <typename T, typename Char>
-struct type_constant : std::integral_constant<type, type::custom_type> {};
-
-#define FMT_TYPE_CONSTANT(Type, constant) \
-  template <typename Char>                \
-  struct type_constant<Type, Char>        \
-      : std::integral_constant<type, type::constant> {}
-
-FMT_TYPE_CONSTANT(int, int_type);
-FMT_TYPE_CONSTANT(unsigned, uint_type);
-FMT_TYPE_CONSTANT(long long, long_long_type);
-FMT_TYPE_CONSTANT(unsigned long long, ulong_long_type);
-FMT_TYPE_CONSTANT(int128_t, int128_type);
-FMT_TYPE_CONSTANT(uint128_t, uint128_type);
-FMT_TYPE_CONSTANT(bool, bool_type);
-FMT_TYPE_CONSTANT(Char, char_type);
-FMT_TYPE_CONSTANT(float, float_type);
-FMT_TYPE_CONSTANT(double, double_type);
-FMT_TYPE_CONSTANT(long double, long_double_type);
-FMT_TYPE_CONSTANT(const Char*, cstring_type);
-FMT_TYPE_CONSTANT(basic_string_view<Char>, string_type);
-FMT_TYPE_CONSTANT(const void*, pointer_type);
-
-constexpr bool is_integral_type(type t) {
-  return t > type::none_type && t <= type::last_integer_type;
-}
-
-constexpr bool is_arithmetic_type(type t) {
-  return t > type::none_type && t <= type::last_numeric_type;
-}
-
 struct unformattable {};
 struct unformattable_char : unformattable {};
 struct unformattable_const : unformattable {};
@@ -1225,8 +1234,8 @@ template <typename Context> class value {
     unsigned uint_value;
     long long long_long_value;
     unsigned long long ulong_long_value;
-    int128_t int128_value;
-    uint128_t uint128_value;
+    int128_opt int128_value;
+    uint128_opt uint128_value;
     bool bool_value;
     char_type char_value;
     float float_value;
@@ -1243,8 +1252,8 @@ template <typename Context> class value {
   constexpr FMT_INLINE value(unsigned val) : uint_value(val) {}
   constexpr FMT_INLINE value(long long val) : long_long_value(val) {}
   constexpr FMT_INLINE value(unsigned long long val) : ulong_long_value(val) {}
-  FMT_INLINE value(int128_t val) : int128_value(val) {}
-  FMT_INLINE value(uint128_t val) : uint128_value(val) {}
+  FMT_INLINE value(int128_opt val) : int128_value(val) {}
+  FMT_INLINE value(uint128_opt val) : uint128_value(val) {}
   constexpr FMT_INLINE value(float val) : float_value(val) {}
   constexpr FMT_INLINE value(double val) : double_value(val) {}
   FMT_INLINE value(long double val) : long_double_value(val) {}
@@ -1294,7 +1303,7 @@ template <typename Context> class value {
 };
 
 template <typename Context, typename T>
-FMT_CONSTEXPR auto make_arg(const T& value) -> basic_format_arg<Context>;
+FMT_CONSTEXPR auto make_arg(T&& value) -> basic_format_arg<Context>;
 
 // To minimize the number of types we need to deal with, long is translated
 // either to int or to long long depending on its size.
@@ -1302,6 +1311,21 @@ enum { long_short = sizeof(long) == sizeof(int) };
 using long_type = conditional_t<long_short, int, long long>;
 using ulong_type = conditional_t<long_short, unsigned, unsigned long long>;
 
+#ifdef __cpp_lib_byte
+inline auto format_as(std::byte b) -> unsigned char {
+  return static_cast<unsigned char>(b);
+}
+#endif
+
+template <typename T> struct has_format_as {
+  template <typename U, typename V = decltype(format_as(U())),
+            FMT_ENABLE_IF(std::is_enum<U>::value&& std::is_integral<V>::value)>
+  static auto check(U*) -> std::true_type;
+  static auto check(...) -> std::false_type;
+
+  enum { value = decltype(check(static_cast<T*>(nullptr)))::value };
+};
+
 // Maps formatting arguments to core types.
 // arg_mapper reports errors by returning unformattable instead of using
 // static_assert because it's used in the is_formattable trait.
@@ -1327,8 +1351,12 @@ template <typename Context> struct arg_mapper {
       -> unsigned long long {
     return val;
   }
-  FMT_CONSTEXPR FMT_INLINE auto map(int128_t val) -> int128_t { return val; }
-  FMT_CONSTEXPR FMT_INLINE auto map(uint128_t val) -> uint128_t { return val; }
+  FMT_CONSTEXPR FMT_INLINE auto map(int128_opt val) -> int128_opt {
+    return val;
+  }
+  FMT_CONSTEXPR FMT_INLINE auto map(uint128_opt val) -> uint128_opt {
+    return val;
+  }
   FMT_CONSTEXPR FMT_INLINE auto map(bool val) -> bool { return val; }
 
   template <typename T, FMT_ENABLE_IF(std::is_same<T, char>::value ||
@@ -1375,45 +1403,24 @@ template <typename Context> struct arg_mapper {
   }
   template <typename T,
             FMT_ENABLE_IF(
-                std::is_constructible<basic_string_view<char_type>, T>::value &&
+                std::is_convertible<T, basic_string_view<char_type>>::value &&
                 !is_string<T>::value && !has_formatter<T, Context>::value &&
                 !has_fallback_formatter<T, char_type>::value)>
   FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
       -> basic_string_view<char_type> {
     return basic_string_view<char_type>(val);
   }
-  template <
-      typename T,
-      FMT_ENABLE_IF(
-          std::is_constructible<std_string_view<char_type>, T>::value &&
-          !std::is_constructible<basic_string_view<char_type>, T>::value &&
-          !is_string<T>::value && !has_formatter<T, Context>::value &&
-          !has_fallback_formatter<T, char_type>::value)>
+  template <typename T,
+            FMT_ENABLE_IF(
+                std::is_convertible<T, std_string_view<char_type>>::value &&
+                !std::is_convertible<T, basic_string_view<char_type>>::value &&
+                !is_string<T>::value && !has_formatter<T, Context>::value &&
+                !has_fallback_formatter<T, char_type>::value)>
   FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
       -> basic_string_view<char_type> {
     return std_string_view<char_type>(val);
   }
 
-  using cstring_result = conditional_t<std::is_same<char_type, char>::value,
-                                       const char*, unformattable_pointer>;
-
-  FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto map(const signed char* val)
-      -> cstring_result {
-    return map(reinterpret_cast<const char*>(val));
-  }
-  FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto map(const unsigned char* val)
-      -> cstring_result {
-    return map(reinterpret_cast<const char*>(val));
-  }
-  FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto map(signed char* val)
-      -> cstring_result {
-    return map(reinterpret_cast<const char*>(val));
-  }
-  FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto map(unsigned char* val)
-      -> cstring_result {
-    return map(reinterpret_cast<const char*>(val));
-  }
-
   FMT_CONSTEXPR FMT_INLINE auto map(void* val) -> const void* { return val; }
   FMT_CONSTEXPR FMT_INLINE auto map(const void* val) -> const void* {
     return val;
@@ -1427,10 +1434,11 @@ template <typename Context> struct arg_mapper {
   template <
       typename T,
       FMT_ENABLE_IF(
-          std::is_member_pointer<T>::value ||
+          std::is_pointer<T>::value || std::is_member_pointer<T>::value ||
           std::is_function<typename std::remove_pointer<T>::type>::value ||
           (std::is_convertible<const T&, const void*>::value &&
-           !std::is_convertible<const T&, const char_type*>::value))>
+           !std::is_convertible<const T&, const char_type*>::value &&
+           !has_formatter<T, Context>::value))>
   FMT_CONSTEXPR auto map(const T&) -> unformattable_pointer {
     return {};
   }
@@ -1444,16 +1452,19 @@ template <typename Context> struct arg_mapper {
   template <typename T,
             FMT_ENABLE_IF(
                 std::is_enum<T>::value&& std::is_convertible<T, int>::value &&
-                !has_formatter<T, Context>::value &&
+                !has_format_as<T>::value && !has_formatter<T, Context>::value &&
                 !has_fallback_formatter<T, char_type>::value)>
-  FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
+  FMT_DEPRECATED FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
       -> decltype(std::declval<arg_mapper>().map(
-          static_cast<typename std::underlying_type<T>::type>(val))) {
-    return map(static_cast<typename std::underlying_type<T>::type>(val));
+          static_cast<underlying_t<T>>(val))) {
+    return map(static_cast<underlying_t<T>>(val));
   }
 
-  FMT_CONSTEXPR FMT_INLINE auto map(detail::byte val) -> unsigned {
-    return map(static_cast<unsigned char>(val));
+  template <typename T, FMT_ENABLE_IF(has_format_as<T>::value &&
+                                      !has_formatter<T, Context>::value)>
+  FMT_CONSTEXPR FMT_INLINE auto map(const T& val)
+      -> decltype(std::declval<arg_mapper>().map(format_as(T()))) {
+    return map(format_as(val));
   }
 
   template <typename T, typename U = remove_cvref_t<T>>
@@ -1462,8 +1473,9 @@ template <typename Context> struct arg_mapper {
                       !std::is_const<remove_reference_t<T>>::value ||
                       has_fallback_formatter<U, char_type>::value> {};
 
-#if FMT_MSC_VER != 0 && FMT_MSC_VER < 1910
-  // Workaround a bug in MSVC.
+#if (FMT_MSC_VERSION != 0 && FMT_MSC_VERSION < 1910) || \
+    FMT_ICC_VERSION != 0 || defined(__NVCC__)
+  // Workaround a bug in MSVC and Intel (Issue 2746).
   template <typename T> FMT_CONSTEXPR FMT_INLINE auto do_map(T&& val) -> T& {
     return val;
   }
@@ -1481,6 +1493,8 @@ template <typename Context> struct arg_mapper {
   template <typename T, typename U = remove_cvref_t<T>,
             FMT_ENABLE_IF(!is_string<U>::value && !is_char<U>::value &&
                           !std::is_array<U>::value &&
+                          !std::is_pointer<U>::value &&
+                          !has_format_as<U>::value &&
                           (has_formatter<U, Context>::value ||
                            has_fallback_formatter<U, char_type>::value))>
   FMT_CONSTEXPR FMT_INLINE auto map(T&& val)
@@ -1523,12 +1537,11 @@ class appender : public std::back_insert_iterator<detail::buffer<char>> {
 
  public:
   using std::back_insert_iterator<detail::buffer<char>>::back_insert_iterator;
-  appender(base it) FMT_NOEXCEPT : base(it) {}
-  using _Unchecked_type = appender;  // Mark iterator as checked.
+  appender(base it) noexcept : base(it) {}
+  FMT_UNCHECKED_ITERATOR(appender);
 
-  auto operator++() FMT_NOEXCEPT -> appender& { return *this; }
-
-  auto operator++(int) FMT_NOEXCEPT -> appender { return *this; }
+  auto operator++() noexcept -> appender& { return *this; }
+  auto operator++(int) noexcept -> appender { return *this; }
 };
 
 // A formatting argument. It is a trivially copyable/constructible type to
@@ -1539,7 +1552,7 @@ template <typename Context> class basic_format_arg {
   detail::type type_;
 
   template <typename ContextType, typename T>
-  friend FMT_CONSTEXPR auto detail::make_arg(const T& value)
+  friend FMT_CONSTEXPR auto detail::make_arg(T&& value)
       -> basic_format_arg<ContextType>;
 
   template <typename Visitor, typename Ctx>
@@ -1574,7 +1587,7 @@ template <typename Context> class basic_format_arg {
 
   constexpr basic_format_arg() : type_(detail::type::none_type) {}
 
-  constexpr explicit operator bool() const FMT_NOEXCEPT {
+  constexpr explicit operator bool() const noexcept {
     return type_ != detail::type::none_type;
   }
 
@@ -1675,7 +1688,7 @@ struct is_contiguous_back_insert_iterator<std::back_insert_iterator<Container>>
 template <>
 struct is_contiguous_back_insert_iterator<appender> : std::true_type {};
 
-// A type-erased reference to an std::locale to avoid heavy <locale> include.
+// A type-erased reference to an std::locale to avoid a heavy <locale> include.
 class locale_ref {
  private:
   const void* locale_;  // A type-erased pointer to std::locale.
@@ -1684,7 +1697,7 @@ class locale_ref {
   constexpr locale_ref() : locale_(nullptr) {}
   template <typename Locale> explicit locale_ref(const Locale& loc);
 
-  explicit operator bool() const FMT_NOEXCEPT { return locale_ != nullptr; }
+  explicit operator bool() const noexcept { return locale_ != nullptr; }
 
   template <typename Locale> auto get() const -> Locale;
 };
@@ -1700,19 +1713,7 @@ constexpr auto encode_types() -> unsigned long long {
 }
 
 template <typename Context, typename T>
-FMT_CONSTEXPR auto make_arg(const T& value) -> basic_format_arg<Context> {
-  basic_format_arg<Context> arg;
-  arg.type_ = mapped_type_constant<T, Context>::value;
-  arg.value_ = arg_mapper<Context>().map(value);
-  return arg;
-}
-
-// The type template parameter is there to avoid an ODR violation when using
-// a fallback formatter in one translation unit and an implicit conversion in
-// another (not recommended).
-template <bool IS_PACKED, typename Context, type, typename T,
-          FMT_ENABLE_IF(IS_PACKED)>
-FMT_CONSTEXPR FMT_INLINE auto make_arg(T&& val) -> value<Context> {
+FMT_CONSTEXPR FMT_INLINE auto make_value(T&& val) -> value<Context> {
   const auto& arg = arg_mapper<Context>().map(std::forward<T>(val));
 
   constexpr bool formattable_char =
@@ -1741,9 +1742,26 @@ FMT_CONSTEXPR FMT_INLINE auto make_arg(T&& val) -> value<Context> {
   return {arg};
 }
 
+template <typename Context, typename T>
+FMT_CONSTEXPR auto make_arg(T&& value) -> basic_format_arg<Context> {
+  basic_format_arg<Context> arg;
+  arg.type_ = mapped_type_constant<T, Context>::value;
+  arg.value_ = make_value<Context>(value);
+  return arg;
+}
+
+// The type template parameter is there to avoid an ODR violation when using
+// a fallback formatter in one translation unit and an implicit conversion in
+// another (not recommended).
+template <bool IS_PACKED, typename Context, type, typename T,
+          FMT_ENABLE_IF(IS_PACKED)>
+FMT_CONSTEXPR FMT_INLINE auto make_arg(T&& val) -> value<Context> {
+  return make_value<Context>(val);
+}
+
 template <bool IS_PACKED, typename Context, type, typename T,
           FMT_ENABLE_IF(!IS_PACKED)>
-inline auto make_arg(const T& value) -> basic_format_arg<Context> {
+FMT_CONSTEXPR inline auto make_arg(T&& value) -> basic_format_arg<Context> {
   return make_arg<Context>(value);
 }
 FMT_END_DETAIL_NAMESPACE
@@ -2025,14 +2043,22 @@ template <typename Context> class basic_format_args {
 // between clang and gcc on ARM (#1919).
 using format_args = basic_format_args<format_context>;
 
-// We cannot use enum classes as bit fields because of a gcc bug
-// https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414.
+// We cannot use enum classes as bit fields because of a gcc bug, so we put them
+// in namespaces instead (https://gcc.gnu.org/bugzilla/show_bug.cgi?id=61414).
+// Additionally, if an underlying type is specified, older gcc incorrectly warns
+// that the type is too small. Both bugs are fixed in gcc 9.3.
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 903
+#  define FMT_ENUM_UNDERLYING_TYPE(type)
+#else
+#  define FMT_ENUM_UNDERLYING_TYPE(type) : type
+#endif
 namespace align {
-enum type { none, left, right, center, numeric };
+enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, left, right, center,
+                                                  numeric};
 }
 using align_t = align::type;
 namespace sign {
-enum type { none, minus, plus, space };
+enum type FMT_ENUM_UNDERLYING_TYPE(unsigned char){none, minus, plus, space};
 }
 using sign_t = sign::type;
 
@@ -2082,7 +2108,8 @@ enum class presentation_type : unsigned char {
   general_upper,   // 'G'
   chr,             // 'c'
   string,          // 's'
-  pointer          // 'p'
+  pointer,         // 'p'
+  debug            // '?'
 };
 
 // Format specifiers for built-in and string types.
@@ -2241,13 +2268,12 @@ template <typename Char> constexpr bool is_ascii_letter(Char c) {
 
 // Converts a character to ASCII. Returns a number > 127 on conversion failure.
 template <typename Char, FMT_ENABLE_IF(std::is_integral<Char>::value)>
-constexpr auto to_ascii(Char value) -> Char {
-  return value;
+constexpr auto to_ascii(Char c) -> Char {
+  return c;
 }
 template <typename Char, FMT_ENABLE_IF(std::is_enum<Char>::value)>
-constexpr auto to_ascii(Char value) ->
-    typename std::underlying_type<Char>::type {
-  return value;
+constexpr auto to_ascii(Char c) -> underlying_t<Char> {
+  return c;
 }
 
 template <typename Char>
@@ -2312,7 +2338,7 @@ FMT_CONSTEXPR auto parse_align(const Char* begin, const Char* end,
   FMT_ASSERT(begin != end, "");
   auto align = align::none;
   auto p = begin + code_point_length(begin);
-  if (p >= end) p = begin;
+  if (end - p <= 0) p = begin;
   for (;;) {
     switch (to_ascii(*p)) {
     case '<':
@@ -2498,6 +2524,8 @@ FMT_CONSTEXPR auto parse_presentation_type(Char type) -> presentation_type {
     return presentation_type::string;
   case 'p':
     return presentation_type::pointer;
+  case '?':
+    return presentation_type::debug;
   default:
     return presentation_type::none;
   }
@@ -2645,21 +2673,21 @@ FMT_CONSTEXPR FMT_INLINE void parse_format_string(
     return;
   }
   struct writer {
-    FMT_CONSTEXPR void operator()(const Char* pbegin, const Char* pend) {
-      if (pbegin == pend) return;
+    FMT_CONSTEXPR void operator()(const Char* from, const Char* to) {
+      if (from == to) return;
       for (;;) {
         const Char* p = nullptr;
-        if (!find<IS_CONSTEXPR>(pbegin, pend, Char('}'), p))
-          return handler_.on_text(pbegin, pend);
+        if (!find<IS_CONSTEXPR>(from, to, Char('}'), p))
+          return handler_.on_text(from, to);
         ++p;
-        if (p == pend || *p != '}')
+        if (p == to || *p != '}')
           return handler_.on_error("unmatched '}' in format string");
-        handler_.on_text(pbegin, p);
-        pbegin = p + 1;
+        handler_.on_text(from, p);
+        from = p + 1;
       }
     }
     Handler& handler_;
-  } write{handler};
+  } write = {handler};
   while (begin != end) {
     // Doing two passes with memchr (one for '{' and another for '}') is up to
     // 2.5x faster than the naive one-pass implementation on big format strings.
@@ -2671,50 +2699,29 @@ FMT_CONSTEXPR FMT_INLINE void parse_format_string(
   }
 }
 
+template <typename T, bool = is_named_arg<T>::value> struct strip_named_arg {
+  using type = T;
+};
+template <typename T> struct strip_named_arg<T, true> {
+  using type = remove_cvref_t<decltype(T::value)>;
+};
+
 template <typename T, typename ParseContext>
 FMT_CONSTEXPR auto parse_format_specs(ParseContext& ctx)
     -> decltype(ctx.begin()) {
   using char_type = typename ParseContext::char_type;
   using context = buffer_context<char_type>;
+  using stripped_type = typename strip_named_arg<T>::type;
   using mapped_type = conditional_t<
       mapped_type_constant<T, context>::value != type::custom_type,
-      decltype(arg_mapper<context>().map(std::declval<const T&>())), T>;
+      decltype(arg_mapper<context>().map(std::declval<const T&>())),
+      stripped_type>;
   auto f = conditional_t<has_formatter<mapped_type, context>::value,
                          formatter<mapped_type, char_type>,
-                         fallback_formatter<T, char_type>>();
+                         fallback_formatter<stripped_type, char_type>>();
   return f.parse(ctx);
 }
 
-// A parse context with extra argument id checks. It is only used at compile
-// time because adding checks at runtime would introduce substantial overhead
-// and would be redundant since argument ids are checked when arguments are
-// retrieved anyway.
-template <typename Char, typename ErrorHandler = error_handler>
-class compile_parse_context
-    : public basic_format_parse_context<Char, ErrorHandler> {
- private:
-  int num_args_;
-  using base = basic_format_parse_context<Char, ErrorHandler>;
-
- public:
-  explicit FMT_CONSTEXPR compile_parse_context(
-      basic_string_view<Char> format_str,
-      int num_args = (std::numeric_limits<int>::max)(), ErrorHandler eh = {})
-      : base(format_str, eh), num_args_(num_args) {}
-
-  FMT_CONSTEXPR auto next_arg_id() -> int {
-    int id = base::next_arg_id();
-    if (id >= num_args_) this->on_error("argument not found");
-    return id;
-  }
-
-  FMT_CONSTEXPR void check_arg_id(int id) {
-    base::check_arg_id(id);
-    if (id >= num_args_) this->on_error("argument not found");
-  }
-  using base::check_arg_id;
-};
-
 template <typename ErrorHandler>
 FMT_CONSTEXPR void check_int_type_spec(presentation_type type,
                                        ErrorHandler&& eh) {
@@ -2727,7 +2734,8 @@ template <typename Char, typename ErrorHandler = error_handler>
 FMT_CONSTEXPR auto check_char_specs(const basic_format_specs<Char>& specs,
                                     ErrorHandler&& eh = {}) -> bool {
   if (specs.type != presentation_type::none &&
-      specs.type != presentation_type::chr) {
+      specs.type != presentation_type::chr &&
+      specs.type != presentation_type::debug) {
     check_int_type_spec(specs.type, eh);
     return false;
   }
@@ -2751,7 +2759,6 @@ struct float_specs {
   bool upper : 1;
   bool locale : 1;
   bool binary32 : 1;
-  bool fallback : 1;
   bool showpoint : 1;
 };
 
@@ -2811,7 +2818,8 @@ FMT_CONSTEXPR auto check_cstring_type_spec(presentation_type type,
 template <typename ErrorHandler = error_handler>
 FMT_CONSTEXPR void check_string_type_spec(presentation_type type,
                                           ErrorHandler&& eh = {}) {
-  if (type != presentation_type::none && type != presentation_type::string)
+  if (type != presentation_type::none && type != presentation_type::string &&
+      type != presentation_type::debug)
     eh.on_error("invalid type specifier");
 }
 
@@ -2845,7 +2853,8 @@ template <typename Handler> class specs_checker : public Handler {
   FMT_CONSTEXPR void on_sign(sign_t s) {
     require_numeric_argument();
     if (is_integral_type(arg_type_) && arg_type_ != type::int_type &&
-        arg_type_ != type::long_long_type && arg_type_ != type::char_type) {
+        arg_type_ != type::long_long_type && arg_type_ != type::int128_type &&
+        arg_type_ != type::char_type) {
       this->on_error("format specifier requires signed argument");
     }
     Handler::on_sign(s);
@@ -2874,7 +2883,7 @@ template <typename Handler> class specs_checker : public Handler {
 
 constexpr int invalid_arg_index = -1;
 
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <int N, typename T, typename... Args, typename Char>
 constexpr auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
   if constexpr (detail::is_statically_named_arg<T>()) {
@@ -2889,7 +2898,7 @@ constexpr auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
 
 template <typename... Args, typename Char>
 FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
   if constexpr (sizeof...(Args) > 0)
     return get_arg_index_by_name<0, Args...>(name);
 #endif
@@ -2900,20 +2909,25 @@ FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
 template <typename Char, typename ErrorHandler, typename... Args>
 class format_string_checker {
  private:
+  // In the future basic_format_parse_context will replace compile_parse_context
+  // here and will use is_constant_evaluated and downcasting to access the data
+  // needed for compile-time checks: https://godbolt.org/z/GvWzcTjh1.
   using parse_context_type = compile_parse_context<Char, ErrorHandler>;
-  enum { num_args = sizeof...(Args) };
+  static constexpr int num_args = sizeof...(Args);
 
   // Format specifier parsing function.
   using parse_func = const Char* (*)(parse_context_type&);
 
   parse_context_type context_;
-  parse_func parse_funcs_[num_args > 0 ? num_args : 1];
+  parse_func parse_funcs_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
+  type types_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
 
  public:
   explicit FMT_CONSTEXPR format_string_checker(
       basic_string_view<Char> format_str, ErrorHandler eh)
-      : context_(format_str, num_args, eh),
-        parse_funcs_{&parse_format_specs<Args, parse_context_type>...} {}
+      : context_(format_str, num_args, types_, eh),
+        parse_funcs_{&parse_format_specs<Args, parse_context_type>...},
+        types_{type_constant<Args, char>::value...} {}
 
   FMT_CONSTEXPR void on_text(const Char*, const Char*) {}
 
@@ -2922,7 +2936,7 @@ class format_string_checker {
     return context_.check_arg_id(id), id;
   }
   FMT_CONSTEXPR auto on_arg_id(basic_string_view<Char> id) -> int {
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
     auto index = get_arg_index_by_name<Args...>(id);
     if (index == invalid_arg_index) on_error("named argument is not found");
     return context_.check_arg_id(index), index;
@@ -2947,10 +2961,19 @@ class format_string_checker {
   }
 };
 
+// Reports a compile-time error if S is not a valid format string.
+template <typename..., typename S, FMT_ENABLE_IF(!is_compile_string<S>::value)>
+FMT_INLINE void check_format_string(const S&) {
+#ifdef FMT_ENFORCE_COMPILE_STRING
+  static_assert(is_compile_string<S>::value,
+                "FMT_ENFORCE_COMPILE_STRING requires all format strings to use "
+                "FMT_STRING.");
+#endif
+}
 template <typename... Args, typename S,
-          enable_if_t<(is_compile_string<S>::value), int>>
+          FMT_ENABLE_IF(is_compile_string<S>::value)>
 void check_format_string(S format_str) {
-  FMT_CONSTEXPR auto s = to_string_view(format_str);
+  FMT_CONSTEXPR auto s = basic_string_view<typename S::char_type>(format_str);
   using checker = format_string_checker<typename S::char_type, error_handler,
                                         remove_cvref_t<Args>...>;
   FMT_CONSTEXPR bool invalid_format =
@@ -3053,6 +3076,27 @@ struct formatter<T, Char,
       -> decltype(ctx.out());
 };
 
+#define FMT_FORMAT_AS(Type, Base)                                        \
+  template <typename Char>                                               \
+  struct formatter<Type, Char> : formatter<Base, Char> {                 \
+    template <typename FormatContext>                                    \
+    auto format(Type const& val, FormatContext& ctx) const               \
+        -> decltype(ctx.out()) {                                         \
+      return formatter<Base, Char>::format(static_cast<Base>(val), ctx); \
+    }                                                                    \
+  }
+
+FMT_FORMAT_AS(signed char, int);
+FMT_FORMAT_AS(unsigned char, unsigned);
+FMT_FORMAT_AS(short, int);
+FMT_FORMAT_AS(unsigned short, unsigned);
+FMT_FORMAT_AS(long, long long);
+FMT_FORMAT_AS(unsigned long, unsigned long long);
+FMT_FORMAT_AS(Char*, const Char*);
+FMT_FORMAT_AS(std::basic_string<Char>, basic_string_view<Char>);
+FMT_FORMAT_AS(std::nullptr_t, const void*);
+FMT_FORMAT_AS(detail::std_string_view<Char>, basic_string_view<Char>);
+
 template <typename Char> struct basic_runtime { basic_string_view<Char> str; };
 
 /** A compile-time format string. */
@@ -3088,10 +3132,8 @@ template <typename Char, typename... Args> class basic_format_string {
 
 #if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
 // Workaround broken conversion on older gcc.
-template <typename... Args> using format_string = string_view;
-template <typename S> auto runtime(const S& s) -> basic_string_view<char_t<S>> {
-  return s;
-}
+template <typename...> using format_string = string_view;
+inline auto runtime(string_view s) -> basic_string_view<char> { return s; }
 #else
 template <typename... Args>
 using format_string = basic_format_string<char, type_identity_t<Args>...>;
@@ -3105,9 +3147,7 @@ using format_string = basic_format_string<char, type_identity_t<Args>...>;
     fmt::print(fmt::runtime("{:d}"), "I am not a number");
   \endrst
  */
-template <typename S> auto runtime(const S& s) -> basic_runtime<char_t<S>> {
-  return {{s}};
-}
+inline auto runtime(string_view s) -> basic_runtime<char> { return {{s}}; }
 #endif
 
 FMT_API auto vformat(string_view fmt, format_args args) -> std::string;
diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h
index 3c0739a1ed..f44df01c5d 100644
--- a/src/fmt/format-inl.h
+++ b/src/fmt/format-inl.h
@@ -44,21 +44,8 @@ FMT_FUNC void throw_format_error(const char* message) {
   FMT_THROW(format_error(message));
 }
 
-#ifndef _MSC_VER
-#  define FMT_SNPRINTF snprintf
-#else  // _MSC_VER
-inline int fmt_snprintf(char* buffer, size_t size, const char* format, ...) {
-  va_list args;
-  va_start(args, format);
-  int result = vsnprintf_s(buffer, size, _TRUNCATE, format, args);
-  va_end(args);
-  return result;
-}
-#  define FMT_SNPRINTF fmt_snprintf
-#endif  // _MSC_VER
-
 FMT_FUNC void format_error_code(detail::buffer<char>& out, int error_code,
-                                string_view message) FMT_NOEXCEPT {
+                                string_view message) noexcept {
   // Report error code making sure that the output fits into
   // inline_buffer_size to avoid dynamic memory allocation and potential
   // bad_alloc.
@@ -81,7 +68,7 @@ FMT_FUNC void format_error_code(detail::buffer<char>& out, int error_code,
 }
 
 FMT_FUNC void report_error(format_func func, int error_code,
-                           const char* message) FMT_NOEXCEPT {
+                           const char* message) noexcept {
   memory_buffer full_message;
   func(full_message, error_code, message);
   // Don't use fwrite_fully because the latter may throw.
@@ -93,7 +80,8 @@ FMT_FUNC void report_error(format_func func, int error_code,
 inline void fwrite_fully(const void* ptr, size_t size, size_t count,
                          FILE* stream) {
   size_t written = std::fwrite(ptr, size, count, stream);
-  if (written < count) FMT_THROW(system_error(errno, "cannot write to file"));
+  if (written < count)
+    FMT_THROW(system_error(errno, FMT_STRING("cannot write to file")));
 }
 
 #ifndef FMT_STATIC_THOUSANDS_SEPARATOR
@@ -129,8 +117,8 @@ template <typename Char> FMT_FUNC Char decimal_point_impl(locale_ref) {
 #endif
 }  // namespace detail
 
-#if !FMT_MSC_VER
-FMT_API FMT_FUNC format_error::~format_error() FMT_NOEXCEPT = default;
+#if !FMT_MSC_VERSION
+FMT_API FMT_FUNC format_error::~format_error() noexcept = default;
 #endif
 
 FMT_FUNC std::system_error vsystem_error(int error_code, string_view format_str,
@@ -141,710 +129,31 @@ FMT_FUNC std::system_error vsystem_error(int error_code, string_view format_str,
 
 namespace detail {
 
-template <> FMT_FUNC int count_digits<4>(detail::fallback_uintptr n) {
-  // fallback_uintptr is always stored in little endian.
-  int i = static_cast<int>(sizeof(void*)) - 1;
-  while (i > 0 && n.value[i] == 0) --i;
-  auto char_digits = std::numeric_limits<unsigned char>::digits / 4;
-  return i >= 0 ? i * char_digits + count_digits<4, unsigned>(n.value[i]) : 1;
+template <typename F> inline bool operator==(basic_fp<F> x, basic_fp<F> y) {
+  return x.f == y.f && x.e == y.e;
 }
 
-// log10(2) = 0x0.4d104d427de7fbcc...
-static constexpr uint64_t log10_2_significand = 0x4d104d427de7fbcc;
-
-template <typename T = void> struct basic_impl_data {
-  // Normalized 64-bit significands of pow(10, k), for k = -348, -340, ..., 340.
-  // These are generated by support/compute-powers.py.
-  static constexpr uint64_t pow10_significands[87] = {
-      0xfa8fd5a0081c0288, 0xbaaee17fa23ebf76, 0x8b16fb203055ac76,
-      0xcf42894a5dce35ea, 0x9a6bb0aa55653b2d, 0xe61acf033d1a45df,
-      0xab70fe17c79ac6ca, 0xff77b1fcbebcdc4f, 0xbe5691ef416bd60c,
-      0x8dd01fad907ffc3c, 0xd3515c2831559a83, 0x9d71ac8fada6c9b5,
-      0xea9c227723ee8bcb, 0xaecc49914078536d, 0x823c12795db6ce57,
-      0xc21094364dfb5637, 0x9096ea6f3848984f, 0xd77485cb25823ac7,
-      0xa086cfcd97bf97f4, 0xef340a98172aace5, 0xb23867fb2a35b28e,
-      0x84c8d4dfd2c63f3b, 0xc5dd44271ad3cdba, 0x936b9fcebb25c996,
-      0xdbac6c247d62a584, 0xa3ab66580d5fdaf6, 0xf3e2f893dec3f126,
-      0xb5b5ada8aaff80b8, 0x87625f056c7c4a8b, 0xc9bcff6034c13053,
-      0x964e858c91ba2655, 0xdff9772470297ebd, 0xa6dfbd9fb8e5b88f,
-      0xf8a95fcf88747d94, 0xb94470938fa89bcf, 0x8a08f0f8bf0f156b,
-      0xcdb02555653131b6, 0x993fe2c6d07b7fac, 0xe45c10c42a2b3b06,
-      0xaa242499697392d3, 0xfd87b5f28300ca0e, 0xbce5086492111aeb,
-      0x8cbccc096f5088cc, 0xd1b71758e219652c, 0x9c40000000000000,
-      0xe8d4a51000000000, 0xad78ebc5ac620000, 0x813f3978f8940984,
-      0xc097ce7bc90715b3, 0x8f7e32ce7bea5c70, 0xd5d238a4abe98068,
-      0x9f4f2726179a2245, 0xed63a231d4c4fb27, 0xb0de65388cc8ada8,
-      0x83c7088e1aab65db, 0xc45d1df942711d9a, 0x924d692ca61be758,
-      0xda01ee641a708dea, 0xa26da3999aef774a, 0xf209787bb47d6b85,
-      0xb454e4a179dd1877, 0x865b86925b9bc5c2, 0xc83553c5c8965d3d,
-      0x952ab45cfa97a0b3, 0xde469fbd99a05fe3, 0xa59bc234db398c25,
-      0xf6c69a72a3989f5c, 0xb7dcbf5354e9bece, 0x88fcf317f22241e2,
-      0xcc20ce9bd35c78a5, 0x98165af37b2153df, 0xe2a0b5dc971f303a,
-      0xa8d9d1535ce3b396, 0xfb9b7cd9a4a7443c, 0xbb764c4ca7a44410,
-      0x8bab8eefb6409c1a, 0xd01fef10a657842c, 0x9b10a4e5e9913129,
-      0xe7109bfba19c0c9d, 0xac2820d9623bf429, 0x80444b5e7aa7cf85,
-      0xbf21e44003acdd2d, 0x8e679c2f5e44ff8f, 0xd433179d9c8cb841,
-      0x9e19db92b4e31ba9, 0xeb96bf6ebadf77d9, 0xaf87023b9bf0ee6b,
-  };
-
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
-#  pragma GCC diagnostic push
-#  pragma GCC diagnostic ignored "-Wnarrowing"
-#endif
-  // Binary exponents of pow(10, k), for k = -348, -340, ..., 340, corresponding
-  // to significands above.
-  static constexpr int16_t pow10_exponents[87] = {
-      -1220, -1193, -1166, -1140, -1113, -1087, -1060, -1034, -1007, -980, -954,
-      -927,  -901,  -874,  -847,  -821,  -794,  -768,  -741,  -715,  -688, -661,
-      -635,  -608,  -582,  -555,  -529,  -502,  -475,  -449,  -422,  -396, -369,
-      -343,  -316,  -289,  -263,  -236,  -210,  -183,  -157,  -130,  -103, -77,
-      -50,   -24,   3,     30,    56,    83,    109,   136,   162,   189,  216,
-      242,   269,   295,   322,   348,   375,   402,   428,   455,   481,  508,
-      534,   561,   588,   614,   641,   667,   694,   720,   747,   774,  800,
-      827,   853,   880,   907,   933,   960,   986,   1013,  1039,  1066};
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
-#  pragma GCC diagnostic pop
-#endif
-
-  static constexpr uint64_t power_of_10_64[20] = {
-      1, FMT_POWERS_OF_10(1ULL), FMT_POWERS_OF_10(1000000000ULL),
-      10000000000000000000ULL};
-};
-
-// This is a struct rather than an alias to avoid shadowing warnings in gcc.
-struct impl_data : basic_impl_data<> {};
-
-#if __cplusplus < 201703L
-template <typename T>
-constexpr uint64_t basic_impl_data<T>::pow10_significands[];
-template <typename T> constexpr int16_t basic_impl_data<T>::pow10_exponents[];
-template <typename T> constexpr uint64_t basic_impl_data<T>::power_of_10_64[];
-#endif
-
-template <typename T> struct bits {
-  static FMT_CONSTEXPR_DECL const int value =
-      static_cast<int>(sizeof(T) * std::numeric_limits<unsigned char>::digits);
-};
-
-// Returns the number of significand bits in Float excluding the implicit bit.
-template <typename Float> constexpr int num_significand_bits() {
-  // Subtract 1 to account for an implicit most significant bit in the
-  // normalized form.
-  return std::numeric_limits<Float>::digits - 1;
+// Compilers should be able to optimize this into the ror instruction.
+FMT_CONSTEXPR inline uint32_t rotr(uint32_t n, uint32_t r) noexcept {
+  r &= 31;
+  return (n >> r) | (n << (32 - r));
+}
+FMT_CONSTEXPR inline uint64_t rotr(uint64_t n, uint32_t r) noexcept {
+  r &= 63;
+  return (n >> r) | (n << (64 - r));
 }
 
-// A floating-point number f * pow(2, e).
-struct fp {
-  uint64_t f;
-  int e;
-
-  static constexpr const int num_significand_bits = bits<decltype(f)>::value;
-
-  constexpr fp() : f(0), e(0) {}
-  constexpr fp(uint64_t f_val, int e_val) : f(f_val), e(e_val) {}
-
-  // Constructs fp from an IEEE754 floating-point number. It is a template to
-  // prevent compile errors on systems where n is not IEEE754.
-  template <typename Float> explicit FMT_CONSTEXPR fp(Float n) { assign(n); }
-
-  template <typename Float>
-  using is_supported = bool_constant<sizeof(Float) == sizeof(uint64_t) ||
-                                     sizeof(Float) == sizeof(uint32_t)>;
-
-  // Assigns d to this and return true iff predecessor is closer than successor.
-  template <typename Float, FMT_ENABLE_IF(is_supported<Float>::value)>
-  FMT_CONSTEXPR bool assign(Float n) {
-    // Assume float is in the format [sign][exponent][significand].
-    const int num_float_significand_bits =
-        detail::num_significand_bits<Float>();
-    const uint64_t implicit_bit = 1ULL << num_float_significand_bits;
-    const uint64_t significand_mask = implicit_bit - 1;
-    constexpr bool is_double = sizeof(Float) == sizeof(uint64_t);
-    auto u = bit_cast<conditional_t<is_double, uint64_t, uint32_t>>(n);
-    f = u & significand_mask;
-    const uint64_t exponent_mask = (~0ULL >> 1) & ~significand_mask;
-    int biased_e =
-        static_cast<int>((u & exponent_mask) >> num_float_significand_bits);
-    // The predecessor is closer if n is a normalized power of 2 (f == 0) other
-    // than the smallest normalized number (biased_e > 1).
-    bool is_predecessor_closer = f == 0 && biased_e > 1;
-    if (biased_e != 0)
-      f += implicit_bit;
-    else
-      biased_e = 1;  // Subnormals use biased exponent 1 (min exponent).
-    const int exponent_bias = std::numeric_limits<Float>::max_exponent - 1;
-    e = biased_e - exponent_bias - num_float_significand_bits;
-    return is_predecessor_closer;
-  }
-
-  template <typename Float, FMT_ENABLE_IF(!is_supported<Float>::value)>
-  bool assign(Float) {
-    FMT_ASSERT(false, "");
-    return false;
-  }
-};
-
-// Normalizes the value converted from double and multiplied by (1 << SHIFT).
-template <int SHIFT = 0> FMT_CONSTEXPR fp normalize(fp value) {
-  // Handle subnormals.
-  const uint64_t implicit_bit = 1ULL << num_significand_bits<double>();
-  const auto shifted_implicit_bit = implicit_bit << SHIFT;
-  while ((value.f & shifted_implicit_bit) == 0) {
-    value.f <<= 1;
-    --value.e;
-  }
-  // Subtract 1 to account for hidden bit.
-  const auto offset =
-      fp::num_significand_bits - num_significand_bits<double>() - SHIFT - 1;
-  value.f <<= offset;
-  value.e -= offset;
-  return value;
-}
-
-inline bool operator==(fp x, fp y) { return x.f == y.f && x.e == y.e; }
-
-// Computes lhs * rhs / pow(2, 64) rounded to nearest with half-up tie breaking.
-FMT_CONSTEXPR inline uint64_t multiply(uint64_t lhs, uint64_t rhs) {
-#if FMT_USE_INT128
-  auto product = static_cast<__uint128_t>(lhs) * rhs;
-  auto f = static_cast<uint64_t>(product >> 64);
-  return (static_cast<uint64_t>(product) & (1ULL << 63)) != 0 ? f + 1 : f;
-#else
-  // Multiply 32-bit parts of significands.
-  uint64_t mask = (1ULL << 32) - 1;
-  uint64_t a = lhs >> 32, b = lhs & mask;
-  uint64_t c = rhs >> 32, d = rhs & mask;
-  uint64_t ac = a * c, bc = b * c, ad = a * d, bd = b * d;
-  // Compute mid 64-bit of result and round.
-  uint64_t mid = (bd >> 32) + (ad & mask) + (bc & mask) + (1U << 31);
-  return ac + (ad >> 32) + (bc >> 32) + (mid >> 32);
-#endif
-}
-
-FMT_CONSTEXPR inline fp operator*(fp x, fp y) {
-  return {multiply(x.f, y.f), x.e + y.e + 64};
-}
-
-// Returns a cached power of 10 `c_k = c_k.f * pow(2, c_k.e)` such that its
-// (binary) exponent satisfies `min_exponent <= c_k.e <= min_exponent + 28`.
-FMT_CONSTEXPR inline fp get_cached_power(int min_exponent,
-                                         int& pow10_exponent) {
-  const int shift = 32;
-  const auto significand = static_cast<int64_t>(log10_2_significand);
-  int index = static_cast<int>(
-      ((min_exponent + fp::num_significand_bits - 1) * (significand >> shift) +
-       ((int64_t(1) << shift) - 1))  // ceil
-      >> 32                          // arithmetic shift
-  );
-  // Decimal exponent of the first (smallest) cached power of 10.
-  const int first_dec_exp = -348;
-  // Difference between 2 consecutive decimal exponents in cached powers of 10.
-  const int dec_exp_step = 8;
-  index = (index - first_dec_exp - 1) / dec_exp_step + 1;
-  pow10_exponent = first_dec_exp + index * dec_exp_step;
-  return {impl_data::pow10_significands[index],
-          impl_data::pow10_exponents[index]};
-}
-
-// A simple accumulator to hold the sums of terms in bigint::square if uint128_t
-// is not available.
-struct accumulator {
-  uint64_t lower;
-  uint64_t upper;
-
-  constexpr accumulator() : lower(0), upper(0) {}
-  constexpr explicit operator uint32_t() const {
-    return static_cast<uint32_t>(lower);
-  }
-
-  FMT_CONSTEXPR void operator+=(uint64_t n) {
-    lower += n;
-    if (lower < n) ++upper;
-  }
-  FMT_CONSTEXPR void operator>>=(int shift) {
-    FMT_ASSERT(shift == 32, "");
-    (void)shift;
-    lower = (upper << 32) | (lower >> 32);
-    upper >>= 32;
-  }
-};
-
-class bigint {
- private:
-  // A bigint is stored as an array of bigits (big digits), with bigit at index
-  // 0 being the least significant one.
-  using bigit = uint32_t;
-  using double_bigit = uint64_t;
-  enum { bigits_capacity = 32 };
-  basic_memory_buffer<bigit, bigits_capacity> bigits_;
-  int exp_;
-
-  FMT_CONSTEXPR20 bigit operator[](int index) const {
-    return bigits_[to_unsigned(index)];
-  }
-  FMT_CONSTEXPR20 bigit& operator[](int index) {
-    return bigits_[to_unsigned(index)];
-  }
-
-  static FMT_CONSTEXPR_DECL const int bigit_bits = bits<bigit>::value;
-
-  friend struct formatter<bigint>;
-
-  FMT_CONSTEXPR20 void subtract_bigits(int index, bigit other, bigit& borrow) {
-    auto result = static_cast<double_bigit>((*this)[index]) - other - borrow;
-    (*this)[index] = static_cast<bigit>(result);
-    borrow = static_cast<bigit>(result >> (bigit_bits * 2 - 1));
-  }
-
-  FMT_CONSTEXPR20 void remove_leading_zeros() {
-    int num_bigits = static_cast<int>(bigits_.size()) - 1;
-    while (num_bigits > 0 && (*this)[num_bigits] == 0) --num_bigits;
-    bigits_.resize(to_unsigned(num_bigits + 1));
-  }
-
-  // Computes *this -= other assuming aligned bigints and *this >= other.
-  FMT_CONSTEXPR20 void subtract_aligned(const bigint& other) {
-    FMT_ASSERT(other.exp_ >= exp_, "unaligned bigints");
-    FMT_ASSERT(compare(*this, other) >= 0, "");
-    bigit borrow = 0;
-    int i = other.exp_ - exp_;
-    for (size_t j = 0, n = other.bigits_.size(); j != n; ++i, ++j)
-      subtract_bigits(i, other.bigits_[j], borrow);
-    while (borrow > 0) subtract_bigits(i, 0, borrow);
-    remove_leading_zeros();
-  }
-
-  FMT_CONSTEXPR20 void multiply(uint32_t value) {
-    const double_bigit wide_value = value;
-    bigit carry = 0;
-    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
-      double_bigit result = bigits_[i] * wide_value + carry;
-      bigits_[i] = static_cast<bigit>(result);
-      carry = static_cast<bigit>(result >> bigit_bits);
-    }
-    if (carry != 0) bigits_.push_back(carry);
-  }
-
-  FMT_CONSTEXPR20 void multiply(uint64_t value) {
-    const bigit mask = ~bigit(0);
-    const double_bigit lower = value & mask;
-    const double_bigit upper = value >> bigit_bits;
-    double_bigit carry = 0;
-    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
-      double_bigit result = bigits_[i] * lower + (carry & mask);
-      carry =
-          bigits_[i] * upper + (result >> bigit_bits) + (carry >> bigit_bits);
-      bigits_[i] = static_cast<bigit>(result);
-    }
-    while (carry != 0) {
-      bigits_.push_back(carry & mask);
-      carry >>= bigit_bits;
-    }
-  }
-
- public:
-  FMT_CONSTEXPR20 bigint() : exp_(0) {}
-  explicit bigint(uint64_t n) { assign(n); }
-  FMT_CONSTEXPR20 ~bigint() {
-    FMT_ASSERT(bigits_.capacity() <= bigits_capacity, "");
-  }
-
-  bigint(const bigint&) = delete;
-  void operator=(const bigint&) = delete;
-
-  FMT_CONSTEXPR20 void assign(const bigint& other) {
-    auto size = other.bigits_.size();
-    bigits_.resize(size);
-    auto data = other.bigits_.data();
-    std::copy(data, data + size, make_checked(bigits_.data(), size));
-    exp_ = other.exp_;
-  }
-
-  FMT_CONSTEXPR20 void assign(uint64_t n) {
-    size_t num_bigits = 0;
-    do {
-      bigits_[num_bigits++] = n & ~bigit(0);
-      n >>= bigit_bits;
-    } while (n != 0);
-    bigits_.resize(num_bigits);
-    exp_ = 0;
-  }
-
-  FMT_CONSTEXPR20 int num_bigits() const {
-    return static_cast<int>(bigits_.size()) + exp_;
-  }
-
-  FMT_NOINLINE FMT_CONSTEXPR20 bigint& operator<<=(int shift) {
-    FMT_ASSERT(shift >= 0, "");
-    exp_ += shift / bigit_bits;
-    shift %= bigit_bits;
-    if (shift == 0) return *this;
-    bigit carry = 0;
-    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
-      bigit c = bigits_[i] >> (bigit_bits - shift);
-      bigits_[i] = (bigits_[i] << shift) + carry;
-      carry = c;
-    }
-    if (carry != 0) bigits_.push_back(carry);
-    return *this;
-  }
-
-  template <typename Int> FMT_CONSTEXPR20 bigint& operator*=(Int value) {
-    FMT_ASSERT(value > 0, "");
-    multiply(uint32_or_64_or_128_t<Int>(value));
-    return *this;
-  }
-
-  friend FMT_CONSTEXPR20 int compare(const bigint& lhs, const bigint& rhs) {
-    int num_lhs_bigits = lhs.num_bigits(), num_rhs_bigits = rhs.num_bigits();
-    if (num_lhs_bigits != num_rhs_bigits)
-      return num_lhs_bigits > num_rhs_bigits ? 1 : -1;
-    int i = static_cast<int>(lhs.bigits_.size()) - 1;
-    int j = static_cast<int>(rhs.bigits_.size()) - 1;
-    int end = i - j;
-    if (end < 0) end = 0;
-    for (; i >= end; --i, --j) {
-      bigit lhs_bigit = lhs[i], rhs_bigit = rhs[j];
-      if (lhs_bigit != rhs_bigit) return lhs_bigit > rhs_bigit ? 1 : -1;
-    }
-    if (i != j) return i > j ? 1 : -1;
-    return 0;
-  }
-
-  // Returns compare(lhs1 + lhs2, rhs).
-  friend FMT_CONSTEXPR20 int add_compare(const bigint& lhs1, const bigint& lhs2,
-                                         const bigint& rhs) {
-    int max_lhs_bigits = (std::max)(lhs1.num_bigits(), lhs2.num_bigits());
-    int num_rhs_bigits = rhs.num_bigits();
-    if (max_lhs_bigits + 1 < num_rhs_bigits) return -1;
-    if (max_lhs_bigits > num_rhs_bigits) return 1;
-    auto get_bigit = [](const bigint& n, int i) -> bigit {
-      return i >= n.exp_ && i < n.num_bigits() ? n[i - n.exp_] : 0;
-    };
-    double_bigit borrow = 0;
-    int min_exp = (std::min)((std::min)(lhs1.exp_, lhs2.exp_), rhs.exp_);
-    for (int i = num_rhs_bigits - 1; i >= min_exp; --i) {
-      double_bigit sum =
-          static_cast<double_bigit>(get_bigit(lhs1, i)) + get_bigit(lhs2, i);
-      bigit rhs_bigit = get_bigit(rhs, i);
-      if (sum > rhs_bigit + borrow) return 1;
-      borrow = rhs_bigit + borrow - sum;
-      if (borrow > 1) return -1;
-      borrow <<= bigit_bits;
-    }
-    return borrow != 0 ? -1 : 0;
-  }
-
-  // Assigns pow(10, exp) to this bigint.
-  FMT_CONSTEXPR20 void assign_pow10(int exp) {
-    FMT_ASSERT(exp >= 0, "");
-    if (exp == 0) return assign(1);
-    // Find the top bit.
-    int bitmask = 1;
-    while (exp >= bitmask) bitmask <<= 1;
-    bitmask >>= 1;
-    // pow(10, exp) = pow(5, exp) * pow(2, exp). First compute pow(5, exp) by
-    // repeated squaring and multiplication.
-    assign(5);
-    bitmask >>= 1;
-    while (bitmask != 0) {
-      square();
-      if ((exp & bitmask) != 0) *this *= 5;
-      bitmask >>= 1;
-    }
-    *this <<= exp;  // Multiply by pow(2, exp) by shifting.
-  }
-
-  FMT_CONSTEXPR20 void square() {
-    int num_bigits = static_cast<int>(bigits_.size());
-    int num_result_bigits = 2 * num_bigits;
-    basic_memory_buffer<bigit, bigits_capacity> n(std::move(bigits_));
-    bigits_.resize(to_unsigned(num_result_bigits));
-    using accumulator_t = conditional_t<FMT_USE_INT128, uint128_t, accumulator>;
-    auto sum = accumulator_t();
-    for (int bigit_index = 0; bigit_index < num_bigits; ++bigit_index) {
-      // Compute bigit at position bigit_index of the result by adding
-      // cross-product terms n[i] * n[j] such that i + j == bigit_index.
-      for (int i = 0, j = bigit_index; j >= 0; ++i, --j) {
-        // Most terms are multiplied twice which can be optimized in the future.
-        sum += static_cast<double_bigit>(n[i]) * n[j];
-      }
-      (*this)[bigit_index] = static_cast<bigit>(sum);
-      sum >>= bits<bigit>::value;  // Compute the carry.
-    }
-    // Do the same for the top half.
-    for (int bigit_index = num_bigits; bigit_index < num_result_bigits;
-         ++bigit_index) {
-      for (int j = num_bigits - 1, i = bigit_index - j; i < num_bigits;)
-        sum += static_cast<double_bigit>(n[i++]) * n[j--];
-      (*this)[bigit_index] = static_cast<bigit>(sum);
-      sum >>= bits<bigit>::value;
-    }
-    remove_leading_zeros();
-    exp_ *= 2;
-  }
-
-  // If this bigint has a bigger exponent than other, adds trailing zero to make
-  // exponents equal. This simplifies some operations such as subtraction.
-  FMT_CONSTEXPR20 void align(const bigint& other) {
-    int exp_difference = exp_ - other.exp_;
-    if (exp_difference <= 0) return;
-    int num_bigits = static_cast<int>(bigits_.size());
-    bigits_.resize(to_unsigned(num_bigits + exp_difference));
-    for (int i = num_bigits - 1, j = i + exp_difference; i >= 0; --i, --j)
-      bigits_[j] = bigits_[i];
-    std::uninitialized_fill_n(bigits_.data(), exp_difference, 0);
-    exp_ -= exp_difference;
-  }
-
-  // Divides this bignum by divisor, assigning the remainder to this and
-  // returning the quotient.
-  FMT_CONSTEXPR20 int divmod_assign(const bigint& divisor) {
-    FMT_ASSERT(this != &divisor, "");
-    if (compare(*this, divisor) < 0) return 0;
-    FMT_ASSERT(divisor.bigits_[divisor.bigits_.size() - 1u] != 0, "");
-    align(divisor);
-    int quotient = 0;
-    do {
-      subtract_aligned(divisor);
-      ++quotient;
-    } while (compare(*this, divisor) >= 0);
-    return quotient;
-  }
-};
-
-enum class round_direction { unknown, up, down };
-
-// Given the divisor (normally a power of 10), the remainder = v % divisor for
-// some number v and the error, returns whether v should be rounded up, down, or
-// whether the rounding direction can't be determined due to error.
-// error should be less than divisor / 2.
-FMT_CONSTEXPR inline round_direction get_round_direction(uint64_t divisor,
-                                                         uint64_t remainder,
-                                                         uint64_t error) {
-  FMT_ASSERT(remainder < divisor, "");  // divisor - remainder won't overflow.
-  FMT_ASSERT(error < divisor, "");      // divisor - error won't overflow.
-  FMT_ASSERT(error < divisor - error, "");  // error * 2 won't overflow.
-  // Round down if (remainder + error) * 2 <= divisor.
-  if (remainder <= divisor - remainder && error * 2 <= divisor - remainder * 2)
-    return round_direction::down;
-  // Round up if (remainder - error) * 2 >= divisor.
-  if (remainder >= error &&
-      remainder - error >= divisor - (remainder - error)) {
-    return round_direction::up;
-  }
-  return round_direction::unknown;
-}
-
-namespace digits {
-enum result {
-  more,  // Generate more digits.
-  done,  // Done generating digits.
-  error  // Digit generation cancelled due to an error.
-};
-}
-
-struct gen_digits_handler {
-  char* buf;
-  int size;
-  int precision;
-  int exp10;
-  bool fixed;
-
-  FMT_CONSTEXPR digits::result on_digit(char digit, uint64_t divisor,
-                                        uint64_t remainder, uint64_t error,
-                                        bool integral) {
-    FMT_ASSERT(remainder < divisor, "");
-    buf[size++] = digit;
-    if (!integral && error >= remainder) return digits::error;
-    if (size < precision) return digits::more;
-    if (!integral) {
-      // Check if error * 2 < divisor with overflow prevention.
-      // The check is not needed for the integral part because error = 1
-      // and divisor > (1 << 32) there.
-      if (error >= divisor || error >= divisor - error) return digits::error;
-    } else {
-      FMT_ASSERT(error == 1 && divisor > 2, "");
-    }
-    auto dir = get_round_direction(divisor, remainder, error);
-    if (dir != round_direction::up)
-      return dir == round_direction::down ? digits::done : digits::error;
-    ++buf[size - 1];
-    for (int i = size - 1; i > 0 && buf[i] > '9'; --i) {
-      buf[i] = '0';
-      ++buf[i - 1];
-    }
-    if (buf[0] > '9') {
-      buf[0] = '1';
-      if (fixed)
-        buf[size++] = '0';
-      else
-        ++exp10;
-    }
-    return digits::done;
-  }
-};
-
-// Generates output using the Grisu digit-gen algorithm.
-// error: the size of the region (lower, upper) outside of which numbers
-// definitely do not round to value (Delta in Grisu3).
-FMT_INLINE FMT_CONSTEXPR20 digits::result grisu_gen_digits(
-    fp value, uint64_t error, int& exp, gen_digits_handler& handler) {
-  const fp one(1ULL << -value.e, value.e);
-  // The integral part of scaled value (p1 in Grisu) = value / one. It cannot be
-  // zero because it contains a product of two 64-bit numbers with MSB set (due
-  // to normalization) - 1, shifted right by at most 60 bits.
-  auto integral = static_cast<uint32_t>(value.f >> -one.e);
-  FMT_ASSERT(integral != 0, "");
-  FMT_ASSERT(integral == value.f >> -one.e, "");
-  // The fractional part of scaled value (p2 in Grisu) c = value % one.
-  uint64_t fractional = value.f & (one.f - 1);
-  exp = count_digits(integral);  // kappa in Grisu.
-  // Non-fixed formats require at least one digit and no precision adjustment.
-  if (handler.fixed) {
-    // Adjust fixed precision by exponent because it is relative to decimal
-    // point.
-    int precision_offset = exp + handler.exp10;
-    if (precision_offset > 0 &&
-        handler.precision > max_value<int>() - precision_offset) {
-      FMT_THROW(format_error("number is too big"));
-    }
-    handler.precision += precision_offset;
-    // Check if precision is satisfied just by leading zeros, e.g.
-    // format("{:.2f}", 0.001) gives "0.00" without generating any digits.
-    if (handler.precision <= 0) {
-      if (handler.precision < 0) return digits::done;
-      // Divide by 10 to prevent overflow.
-      uint64_t divisor = impl_data::power_of_10_64[exp - 1] << -one.e;
-      auto dir = get_round_direction(divisor, value.f / 10, error * 10);
-      if (dir == round_direction::unknown) return digits::error;
-      handler.buf[handler.size++] = dir == round_direction::up ? '1' : '0';
-      return digits::done;
-    }
-  }
-  // Generate digits for the integral part. This can produce up to 10 digits.
-  do {
-    uint32_t digit = 0;
-    auto divmod_integral = [&](uint32_t divisor) {
-      digit = integral / divisor;
-      integral %= divisor;
-    };
-    // This optimization by Milo Yip reduces the number of integer divisions by
-    // one per iteration.
-    switch (exp) {
-    case 10:
-      divmod_integral(1000000000);
-      break;
-    case 9:
-      divmod_integral(100000000);
-      break;
-    case 8:
-      divmod_integral(10000000);
-      break;
-    case 7:
-      divmod_integral(1000000);
-      break;
-    case 6:
-      divmod_integral(100000);
-      break;
-    case 5:
-      divmod_integral(10000);
-      break;
-    case 4:
-      divmod_integral(1000);
-      break;
-    case 3:
-      divmod_integral(100);
-      break;
-    case 2:
-      divmod_integral(10);
-      break;
-    case 1:
-      digit = integral;
-      integral = 0;
-      break;
-    default:
-      FMT_ASSERT(false, "invalid number of digits");
-    }
-    --exp;
-    auto remainder = (static_cast<uint64_t>(integral) << -one.e) + fractional;
-    auto result = handler.on_digit(static_cast<char>('0' + digit),
-                                   impl_data::power_of_10_64[exp] << -one.e,
-                                   remainder, error, true);
-    if (result != digits::more) return result;
-  } while (exp > 0);
-  // Generate digits for the fractional part.
-  for (;;) {
-    fractional *= 10;
-    error *= 10;
-    char digit = static_cast<char>('0' + (fractional >> -one.e));
-    fractional &= one.f - 1;
-    --exp;
-    auto result = handler.on_digit(digit, one.f, fractional, error, false);
-    if (result != digits::more) return result;
-  }
-}
-
-// A 128-bit integer type used internally,
-struct uint128_wrapper {
-  uint128_wrapper() = default;
-
-#if FMT_USE_INT128
-  uint128_t internal_;
-
-  constexpr uint128_wrapper(uint64_t high, uint64_t low) FMT_NOEXCEPT
-      : internal_{static_cast<uint128_t>(low) |
-                  (static_cast<uint128_t>(high) << 64)} {}
-
-  constexpr uint128_wrapper(uint128_t u) : internal_{u} {}
-
-  constexpr uint64_t high() const FMT_NOEXCEPT {
-    return uint64_t(internal_ >> 64);
-  }
-  constexpr uint64_t low() const FMT_NOEXCEPT { return uint64_t(internal_); }
-
-  uint128_wrapper& operator+=(uint64_t n) FMT_NOEXCEPT {
-    internal_ += n;
-    return *this;
-  }
-#else
-  uint64_t high_;
-  uint64_t low_;
-
-  constexpr uint128_wrapper(uint64_t high, uint64_t low) FMT_NOEXCEPT
-      : high_{high},
-        low_{low} {}
-
-  constexpr uint64_t high() const FMT_NOEXCEPT { return high_; }
-  constexpr uint64_t low() const FMT_NOEXCEPT { return low_; }
-
-  uint128_wrapper& operator+=(uint64_t n) FMT_NOEXCEPT {
-#  if defined(_MSC_VER) && defined(_M_X64)
-    unsigned char carry = _addcarry_u64(0, low_, n, &low_);
-    _addcarry_u64(carry, high_, 0, &high_);
-    return *this;
-#  else
-    uint64_t sum = low_ + n;
-    high_ += (sum < low_ ? 1 : 0);
-    low_ = sum;
-    return *this;
-#  endif
-  }
-#endif
-};
-
-// Implementation of Dragonbox algorithm: https://github.com/jk-jeon/dragonbox.
-namespace dragonbox {
 // Computes 128-bit result of multiplication of two 64-bit unsigned integers.
-inline uint128_wrapper umul128(uint64_t x, uint64_t y) FMT_NOEXCEPT {
+inline uint128_fallback umul128(uint64_t x, uint64_t y) noexcept {
 #if FMT_USE_INT128
-  return static_cast<uint128_t>(x) * static_cast<uint128_t>(y);
+  auto p = static_cast<uint128_opt>(x) * static_cast<uint128_opt>(y);
+  return {static_cast<uint64_t>(p >> 64), static_cast<uint64_t>(p)};
 #elif defined(_MSC_VER) && defined(_M_X64)
-  uint128_wrapper result;
-  result.low_ = _umul128(x, y, &result.high_);
+  auto result = uint128_fallback();
+  result.lo_ = _umul128(x, y, &result.hi_);
   return result;
 #else
-  const uint64_t mask = (uint64_t(1) << 32) - uint64_t(1);
+  const uint64_t mask = static_cast<uint64_t>(max_value<uint32_t>());
 
   uint64_t a = x >> 32;
   uint64_t b = x & mask;
@@ -863,10 +172,12 @@ inline uint128_wrapper umul128(uint64_t x, uint64_t y) FMT_NOEXCEPT {
 #endif
 }
 
+// Implementation of Dragonbox algorithm: https://github.com/jk-jeon/dragonbox.
+namespace dragonbox {
 // Computes upper 64 bits of multiplication of two 64-bit unsigned integers.
-inline uint64_t umul128_upper64(uint64_t x, uint64_t y) FMT_NOEXCEPT {
+inline uint64_t umul128_upper64(uint64_t x, uint64_t y) noexcept {
 #if FMT_USE_INT128
-  auto p = static_cast<uint128_t>(x) * static_cast<uint128_t>(y);
+  auto p = static_cast<uint128_opt>(x) * static_cast<uint128_opt>(y);
   return static_cast<uint64_t>(p >> 64);
 #elif defined(_MSC_VER) && defined(_M_X64)
   return __umulh(x, y);
@@ -875,190 +186,105 @@ inline uint64_t umul128_upper64(uint64_t x, uint64_t y) FMT_NOEXCEPT {
 #endif
 }
 
-// Computes upper 64 bits of multiplication of a 64-bit unsigned integer and a
+// Computes upper 128 bits of multiplication of a 64-bit unsigned integer and a
 // 128-bit unsigned integer.
-inline uint64_t umul192_upper64(uint64_t x, uint128_wrapper y) FMT_NOEXCEPT {
-  uint128_wrapper g0 = umul128(x, y.high());
-  g0 += umul128_upper64(x, y.low());
-  return g0.high();
+inline uint128_fallback umul192_upper128(uint64_t x,
+                                         uint128_fallback y) noexcept {
+  uint128_fallback r = umul128(x, y.high());
+  r += umul128_upper64(x, y.low());
+  return r;
 }
 
-// Computes upper 32 bits of multiplication of a 32-bit unsigned integer and a
+// Computes upper 64 bits of multiplication of a 32-bit unsigned integer and a
 // 64-bit unsigned integer.
-inline uint32_t umul96_upper32(uint32_t x, uint64_t y) FMT_NOEXCEPT {
-  return static_cast<uint32_t>(umul128_upper64(x, y));
+inline uint64_t umul96_upper64(uint32_t x, uint64_t y) noexcept {
+  return umul128_upper64(static_cast<uint64_t>(x) << 32, y);
 }
 
-// Computes middle 64 bits of multiplication of a 64-bit unsigned integer and a
+// Computes lower 128 bits of multiplication of a 64-bit unsigned integer and a
 // 128-bit unsigned integer.
-inline uint64_t umul192_middle64(uint64_t x, uint128_wrapper y) FMT_NOEXCEPT {
-  uint64_t g01 = x * y.high();
-  uint64_t g10 = umul128_upper64(x, y.low());
-  return g01 + g10;
+inline uint128_fallback umul192_lower128(uint64_t x,
+                                         uint128_fallback y) noexcept {
+  uint64_t high = x * y.high();
+  uint128_fallback high_low = umul128(x, y.low());
+  return {high + high_low.high(), high_low.low()};
 }
 
 // Computes lower 64 bits of multiplication of a 32-bit unsigned integer and a
 // 64-bit unsigned integer.
-inline uint64_t umul96_lower64(uint32_t x, uint64_t y) FMT_NOEXCEPT {
+inline uint64_t umul96_lower64(uint32_t x, uint64_t y) noexcept {
   return x * y;
 }
 
-// Computes floor(log10(pow(2, e))) for e in [-1700, 1700] using the method from
-// https://fmt.dev/papers/Grisu-Exact.pdf#page=5, section 3.4.
-inline int floor_log10_pow2(int e) FMT_NOEXCEPT {
-  FMT_ASSERT(e <= 1700 && e >= -1700, "too large exponent");
-  const int shift = 22;
-  return (e * static_cast<int>(log10_2_significand >> (64 - shift))) >> shift;
+// Computes floor(log10(pow(2, e))) for e in [-2620, 2620] using the method from
+// https://fmt.dev/papers/Dragonbox.pdf#page=28, section 6.1.
+inline int floor_log10_pow2(int e) noexcept {
+  FMT_ASSERT(e <= 2620 && e >= -2620, "too large exponent");
+  static_assert((-1 >> 1) == -1, "right shift is not arithmetic");
+  return (e * 315653) >> 20;
 }
 
 // Various fast log computations.
-inline int floor_log2_pow10(int e) FMT_NOEXCEPT {
+inline int floor_log2_pow10(int e) noexcept {
   FMT_ASSERT(e <= 1233 && e >= -1233, "too large exponent");
-  const uint64_t log2_10_integer_part = 3;
-  const uint64_t log2_10_fractional_digits = 0x5269e12f346e2bf9;
-  const int shift_amount = 19;
-  return (e * static_cast<int>(
-                  (log2_10_integer_part << shift_amount) |
-                  (log2_10_fractional_digits >> (64 - shift_amount)))) >>
-         shift_amount;
+  return (e * 1741647) >> 19;
 }
-inline int floor_log10_pow2_minus_log10_4_over_3(int e) FMT_NOEXCEPT {
-  FMT_ASSERT(e <= 1700 && e >= -1700, "too large exponent");
-  const uint64_t log10_4_over_3_fractional_digits = 0x1ffbfc2bbc780375;
-  const int shift_amount = 22;
-  return (e * static_cast<int>(log10_2_significand >> (64 - shift_amount)) -
-          static_cast<int>(log10_4_over_3_fractional_digits >>
-                           (64 - shift_amount))) >>
-         shift_amount;
+inline int floor_log10_pow2_minus_log10_4_over_3(int e) noexcept {
+  FMT_ASSERT(e <= 2936 && e >= -2985, "too large exponent");
+  return (e * 631305 - 261663) >> 21;
 }
 
-// Returns true iff x is divisible by pow(2, exp).
-inline bool divisible_by_power_of_2(uint32_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp >= 1, "");
-  FMT_ASSERT(x != 0, "");
-#ifdef FMT_BUILTIN_CTZ
-  return FMT_BUILTIN_CTZ(x) >= exp;
-#else
-  return exp < num_bits<uint32_t>() && x == ((x >> exp) << exp);
-#endif
-}
-inline bool divisible_by_power_of_2(uint64_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp >= 1, "");
-  FMT_ASSERT(x != 0, "");
-#ifdef FMT_BUILTIN_CTZLL
-  return FMT_BUILTIN_CTZLL(x) >= exp;
-#else
-  return exp < num_bits<uint64_t>() && x == ((x >> exp) << exp);
-#endif
-}
+static constexpr struct {
+  uint32_t divisor;
+  int shift_amount;
+} div_small_pow10_infos[] = {{10, 16}, {100, 16}};
 
-// Table entry type for divisibility test.
-template <typename T> struct divtest_table_entry {
-  T mod_inv;
-  T max_quotient;
-};
-
-// Returns true iff x is divisible by pow(5, exp).
-inline bool divisible_by_power_of_5(uint32_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp <= 10, "too large exponent");
-  static constexpr const divtest_table_entry<uint32_t> divtest_table[] = {
-      {0x00000001, 0xffffffff}, {0xcccccccd, 0x33333333},
-      {0xc28f5c29, 0x0a3d70a3}, {0x26e978d5, 0x020c49ba},
-      {0x3afb7e91, 0x0068db8b}, {0x0bcbe61d, 0x0014f8b5},
-      {0x68c26139, 0x000431bd}, {0xae8d46a5, 0x0000d6bf},
-      {0x22e90e21, 0x00002af3}, {0x3a2e9c6d, 0x00000897},
-      {0x3ed61f49, 0x000001b7}};
-  return x * divtest_table[exp].mod_inv <= divtest_table[exp].max_quotient;
-}
-inline bool divisible_by_power_of_5(uint64_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp <= 23, "too large exponent");
-  static constexpr const divtest_table_entry<uint64_t> divtest_table[] = {
-      {0x0000000000000001, 0xffffffffffffffff},
-      {0xcccccccccccccccd, 0x3333333333333333},
-      {0x8f5c28f5c28f5c29, 0x0a3d70a3d70a3d70},
-      {0x1cac083126e978d5, 0x020c49ba5e353f7c},
-      {0xd288ce703afb7e91, 0x0068db8bac710cb2},
-      {0x5d4e8fb00bcbe61d, 0x0014f8b588e368f0},
-      {0x790fb65668c26139, 0x000431bde82d7b63},
-      {0xe5032477ae8d46a5, 0x0000d6bf94d5e57a},
-      {0xc767074b22e90e21, 0x00002af31dc46118},
-      {0x8e47ce423a2e9c6d, 0x0000089705f4136b},
-      {0x4fa7f60d3ed61f49, 0x000001b7cdfd9d7b},
-      {0x0fee64690c913975, 0x00000057f5ff85e5},
-      {0x3662e0e1cf503eb1, 0x000000119799812d},
-      {0xa47a2cf9f6433fbd, 0x0000000384b84d09},
-      {0x54186f653140a659, 0x00000000b424dc35},
-      {0x7738164770402145, 0x0000000024075f3d},
-      {0xe4a4d1417cd9a041, 0x000000000734aca5},
-      {0xc75429d9e5c5200d, 0x000000000170ef54},
-      {0xc1773b91fac10669, 0x000000000049c977},
-      {0x26b172506559ce15, 0x00000000000ec1e4},
-      {0xd489e3a9addec2d1, 0x000000000002f394},
-      {0x90e860bb892c8d5d, 0x000000000000971d},
-      {0x502e79bf1b6f4f79, 0x0000000000001e39},
-      {0xdcd618596be30fe5, 0x000000000000060b}};
-  return x * divtest_table[exp].mod_inv <= divtest_table[exp].max_quotient;
-}
-
-#define LAMMPS_WORKAROUND_FOR_DPCXX 1
-// Replaces n by floor(n / pow(5, N)) returning true if and only if n is
-// divisible by pow(5, N).
-// Precondition: n <= 2 * pow(5, N + 1).
+// Replaces n by floor(n / pow(10, N)) returning true if and only if n is
+// divisible by pow(10, N).
+// Precondition: n <= pow(10, N + 1).
 template <int N>
-bool check_divisibility_and_divide_by_pow5(uint32_t& n) FMT_NOEXCEPT {
-#if defined(LAMMPS_WORKAROUND_FOR_DPCXX)
-  struct infos1 {
-    uint32_t magic_number;
-    int bits_for_comparison;
-    uint32_t threshold;
-    int shift_amount;
-  };
-  static constexpr infos1 infos[] = {{0xcccd, 16, 0x3333, 18}, {0xa429, 8, 0x0a, 20}};
-#else
-  static constexpr struct {
-    uint32_t magic_number;
-    int bits_for_comparison;
-    uint32_t threshold;
-    int shift_amount;
-  } infos[] = {{0xcccd, 16, 0x3333, 18}, {0xa429, 8, 0x0a, 20}};
-#endif
-  constexpr auto info = infos[N - 1];
-  n *= info.magic_number;
-  const uint32_t comparison_mask = (1u << info.bits_for_comparison) - 1;
-  bool result = (n & comparison_mask) <= info.threshold;
+bool check_divisibility_and_divide_by_pow10(uint32_t& n) noexcept {
+  // The numbers below are chosen such that:
+  //   1. floor(n/d) = floor(nm / 2^k) where d=10 or d=100,
+  //   2. nm mod 2^k < m if and only if n is divisible by d,
+  // where m is magic_number, k is shift_amount
+  // and d is divisor.
+  //
+  // Item 1 is a common technique of replacing division by a constant with
+  // multiplication, see e.g. "Division by Invariant Integers Using
+  // Multiplication" by Granlund and Montgomery (1994). magic_number (m) is set
+  // to ceil(2^k/d) for large enough k.
+  // The idea for item 2 originates from Schubfach.
+  constexpr auto info = div_small_pow10_infos[N - 1];
+  FMT_ASSERT(n <= info.divisor * 10, "n is too large");
+  constexpr uint32_t magic_number =
+      (1u << info.shift_amount) / info.divisor + 1;
+  n *= magic_number;
+  const uint32_t comparison_mask = (1u << info.shift_amount) - 1;
+  bool result = (n & comparison_mask) < magic_number;
   n >>= info.shift_amount;
   return result;
 }
 
 // Computes floor(n / pow(10, N)) for small n and N.
 // Precondition: n <= pow(10, N + 1).
-template <int N> uint32_t small_division_by_pow10(uint32_t n) FMT_NOEXCEPT {
-#if defined(LAMMPS_WORKAROUND_FOR_DPCXX)
-  struct infos2 {
-    uint32_t magic_number;
-    int shift_amount;
-    uint32_t divisor_times_10;
-  };
-  static constexpr infos2 infos[] = {{0xcccd, 19, 100}, {0xa3d8, 22, 1000}};
-#else
-  static constexpr struct {
-    uint32_t magic_number;
-    int shift_amount;
-    uint32_t divisor_times_10;
-  } infos[] = {{0xcccd, 19, 100}, {0xa3d8, 22, 1000}};
-#endif
-  constexpr auto info = infos[N - 1];
-  FMT_ASSERT(n <= info.divisor_times_10, "n is too large");
-  return n * info.magic_number >> info.shift_amount;
+template <int N> uint32_t small_division_by_pow10(uint32_t n) noexcept {
+  constexpr auto info = div_small_pow10_infos[N - 1];
+  FMT_ASSERT(n <= info.divisor * 10, "n is too large");
+  constexpr uint32_t magic_number =
+      (1u << info.shift_amount) / info.divisor + 1;
+  return (n * magic_number) >> info.shift_amount;
 }
 
 // Computes floor(n / 10^(kappa + 1)) (float)
-inline uint32_t divide_by_10_to_kappa_plus_1(uint32_t n) FMT_NOEXCEPT {
-  return n / float_info<float>::big_divisor;
+inline uint32_t divide_by_10_to_kappa_plus_1(uint32_t n) noexcept {
+  // 1374389535 = ceil(2^37/100)
+  return static_cast<uint32_t>((static_cast<uint64_t>(n) * 1374389535) >> 37);
 }
 // Computes floor(n / 10^(kappa + 1)) (double)
-inline uint64_t divide_by_10_to_kappa_plus_1(uint64_t n) FMT_NOEXCEPT {
-  return umul128_upper64(n, 0x83126e978d4fdf3c) >> 9;
+inline uint64_t divide_by_10_to_kappa_plus_1(uint64_t n) noexcept {
+  // 2361183241434822607 = ceil(2^(64+7)/1000)
+  return umul128_upper64(n, 2361183241434822607ull) >> 7;
 }
 
 // Various subroutines using pow10 cache
@@ -1068,7 +294,7 @@ template <> struct cache_accessor<float> {
   using carrier_uint = float_info<float>::carrier_uint;
   using cache_entry_type = uint64_t;
 
-  static uint64_t get_cached_power(int k) FMT_NOEXCEPT {
+  static uint64_t get_cached_power(int k) noexcept {
     FMT_ASSERT(k >= float_info<float>::min_k && k <= float_info<float>::max_k,
                "k is out of range");
     static constexpr const uint64_t pow10_significands[] = {
@@ -1091,54 +317,65 @@ template <> struct cache_accessor<float> {
         0xb1a2bc2ec5000000, 0xde0b6b3a76400000, 0x8ac7230489e80000,
         0xad78ebc5ac620000, 0xd8d726b7177a8000, 0x878678326eac9000,
         0xa968163f0a57b400, 0xd3c21bcecceda100, 0x84595161401484a0,
-        0xa56fa5b99019a5c8, 0xcecb8f27f4200f3a, 0x813f3978f8940984,
-        0xa18f07d736b90be5, 0xc9f2c9cd04674ede, 0xfc6f7c4045812296,
-        0x9dc5ada82b70b59d, 0xc5371912364ce305, 0xf684df56c3e01bc6,
-        0x9a130b963a6c115c, 0xc097ce7bc90715b3, 0xf0bdc21abb48db20,
-        0x96769950b50d88f4, 0xbc143fa4e250eb31, 0xeb194f8e1ae525fd,
-        0x92efd1b8d0cf37be, 0xb7abc627050305ad, 0xe596b7b0c643c719,
-        0x8f7e32ce7bea5c6f, 0xb35dbf821ae4f38b, 0xe0352f62a19e306e};
+        0xa56fa5b99019a5c8, 0xcecb8f27f4200f3a, 0x813f3978f8940985,
+        0xa18f07d736b90be6, 0xc9f2c9cd04674edf, 0xfc6f7c4045812297,
+        0x9dc5ada82b70b59e, 0xc5371912364ce306, 0xf684df56c3e01bc7,
+        0x9a130b963a6c115d, 0xc097ce7bc90715b4, 0xf0bdc21abb48db21,
+        0x96769950b50d88f5, 0xbc143fa4e250eb32, 0xeb194f8e1ae525fe,
+        0x92efd1b8d0cf37bf, 0xb7abc627050305ae, 0xe596b7b0c643c71a,
+        0x8f7e32ce7bea5c70, 0xb35dbf821ae4f38c, 0xe0352f62a19e306f};
     return pow10_significands[k - float_info<float>::min_k];
   }
 
-  static carrier_uint compute_mul(carrier_uint u,
-                                  const cache_entry_type& cache) FMT_NOEXCEPT {
-    return umul96_upper32(u, cache);
+  struct compute_mul_result {
+    carrier_uint result;
+    bool is_integer;
+  };
+  struct compute_mul_parity_result {
+    bool parity;
+    bool is_integer;
+  };
+
+  static compute_mul_result compute_mul(
+      carrier_uint u, const cache_entry_type& cache) noexcept {
+    auto r = umul96_upper64(u, cache);
+    return {static_cast<carrier_uint>(r >> 32),
+            static_cast<carrier_uint>(r) == 0};
   }
 
   static uint32_t compute_delta(const cache_entry_type& cache,
-                                int beta_minus_1) FMT_NOEXCEPT {
-    return static_cast<uint32_t>(cache >> (64 - 1 - beta_minus_1));
+                                int beta) noexcept {
+    return static_cast<uint32_t>(cache >> (64 - 1 - beta));
   }
 
-  static bool compute_mul_parity(carrier_uint two_f,
-                                 const cache_entry_type& cache,
-                                 int beta_minus_1) FMT_NOEXCEPT {
-    FMT_ASSERT(beta_minus_1 >= 1, "");
-    FMT_ASSERT(beta_minus_1 < 64, "");
+  static compute_mul_parity_result compute_mul_parity(
+      carrier_uint two_f, const cache_entry_type& cache, int beta) noexcept {
+    FMT_ASSERT(beta >= 1, "");
+    FMT_ASSERT(beta < 64, "");
 
-    return ((umul96_lower64(two_f, cache) >> (64 - beta_minus_1)) & 1) != 0;
+    auto r = umul96_lower64(two_f, cache);
+    return {((r >> (64 - beta)) & 1) != 0,
+            static_cast<uint32_t>(r >> (32 - beta)) == 0};
   }
 
   static carrier_uint compute_left_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return static_cast<carrier_uint>(
-        (cache - (cache >> (float_info<float>::significand_bits + 2))) >>
-        (64 - float_info<float>::significand_bits - 1 - beta_minus_1));
+        (cache - (cache >> (num_significand_bits<float>() + 2))) >>
+        (64 - num_significand_bits<float>() - 1 - beta));
   }
 
   static carrier_uint compute_right_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return static_cast<carrier_uint>(
-        (cache + (cache >> (float_info<float>::significand_bits + 1))) >>
-        (64 - float_info<float>::significand_bits - 1 - beta_minus_1));
+        (cache + (cache >> (num_significand_bits<float>() + 1))) >>
+        (64 - num_significand_bits<float>() - 1 - beta));
   }
 
   static carrier_uint compute_round_up_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return (static_cast<carrier_uint>(
-                cache >>
-                (64 - float_info<float>::significand_bits - 2 - beta_minus_1)) +
+                cache >> (64 - num_significand_bits<float>() - 2 - beta)) +
             1) /
            2;
   }
@@ -1146,13 +383,13 @@ template <> struct cache_accessor<float> {
 
 template <> struct cache_accessor<double> {
   using carrier_uint = float_info<double>::carrier_uint;
-  using cache_entry_type = uint128_wrapper;
+  using cache_entry_type = uint128_fallback;
 
-  static uint128_wrapper get_cached_power(int k) FMT_NOEXCEPT {
+  static uint128_fallback get_cached_power(int k) noexcept {
     FMT_ASSERT(k >= float_info<double>::min_k && k <= float_info<double>::max_k,
                "k is out of range");
 
-    static constexpr const uint128_wrapper pow10_significands[] = {
+    static constexpr const uint128_fallback pow10_significands[] = {
 #if FMT_USE_FULL_CACHE_DRAGONBOX
       {0xff77b1fcbebcdc4f, 0x25e8e89c13bb0f7b},
       {0x9faacf3df73609b1, 0x77b191618c54e9ad},
@@ -1502,278 +739,278 @@ template <> struct cache_accessor<double> {
       {0x85a36366eb71f041, 0x47a6da2b7f864750},
       {0xa70c3c40a64e6c51, 0x999090b65f67d924},
       {0xd0cf4b50cfe20765, 0xfff4b4e3f741cf6d},
-      {0x82818f1281ed449f, 0xbff8f10e7a8921a4},
-      {0xa321f2d7226895c7, 0xaff72d52192b6a0d},
-      {0xcbea6f8ceb02bb39, 0x9bf4f8a69f764490},
-      {0xfee50b7025c36a08, 0x02f236d04753d5b4},
-      {0x9f4f2726179a2245, 0x01d762422c946590},
-      {0xc722f0ef9d80aad6, 0x424d3ad2b7b97ef5},
-      {0xf8ebad2b84e0d58b, 0xd2e0898765a7deb2},
-      {0x9b934c3b330c8577, 0x63cc55f49f88eb2f},
-      {0xc2781f49ffcfa6d5, 0x3cbf6b71c76b25fb},
-      {0xf316271c7fc3908a, 0x8bef464e3945ef7a},
-      {0x97edd871cfda3a56, 0x97758bf0e3cbb5ac},
-      {0xbde94e8e43d0c8ec, 0x3d52eeed1cbea317},
-      {0xed63a231d4c4fb27, 0x4ca7aaa863ee4bdd},
-      {0x945e455f24fb1cf8, 0x8fe8caa93e74ef6a},
-      {0xb975d6b6ee39e436, 0xb3e2fd538e122b44},
-      {0xe7d34c64a9c85d44, 0x60dbbca87196b616},
-      {0x90e40fbeea1d3a4a, 0xbc8955e946fe31cd},
-      {0xb51d13aea4a488dd, 0x6babab6398bdbe41},
-      {0xe264589a4dcdab14, 0xc696963c7eed2dd1},
-      {0x8d7eb76070a08aec, 0xfc1e1de5cf543ca2},
-      {0xb0de65388cc8ada8, 0x3b25a55f43294bcb},
-      {0xdd15fe86affad912, 0x49ef0eb713f39ebe},
-      {0x8a2dbf142dfcc7ab, 0x6e3569326c784337},
-      {0xacb92ed9397bf996, 0x49c2c37f07965404},
-      {0xd7e77a8f87daf7fb, 0xdc33745ec97be906},
-      {0x86f0ac99b4e8dafd, 0x69a028bb3ded71a3},
-      {0xa8acd7c0222311bc, 0xc40832ea0d68ce0c},
-      {0xd2d80db02aabd62b, 0xf50a3fa490c30190},
-      {0x83c7088e1aab65db, 0x792667c6da79e0fa},
-      {0xa4b8cab1a1563f52, 0x577001b891185938},
-      {0xcde6fd5e09abcf26, 0xed4c0226b55e6f86},
-      {0x80b05e5ac60b6178, 0x544f8158315b05b4},
-      {0xa0dc75f1778e39d6, 0x696361ae3db1c721},
-      {0xc913936dd571c84c, 0x03bc3a19cd1e38e9},
-      {0xfb5878494ace3a5f, 0x04ab48a04065c723},
-      {0x9d174b2dcec0e47b, 0x62eb0d64283f9c76},
-      {0xc45d1df942711d9a, 0x3ba5d0bd324f8394},
-      {0xf5746577930d6500, 0xca8f44ec7ee36479},
-      {0x9968bf6abbe85f20, 0x7e998b13cf4e1ecb},
-      {0xbfc2ef456ae276e8, 0x9e3fedd8c321a67e},
-      {0xefb3ab16c59b14a2, 0xc5cfe94ef3ea101e},
-      {0x95d04aee3b80ece5, 0xbba1f1d158724a12},
-      {0xbb445da9ca61281f, 0x2a8a6e45ae8edc97},
-      {0xea1575143cf97226, 0xf52d09d71a3293bd},
-      {0x924d692ca61be758, 0x593c2626705f9c56},
-      {0xb6e0c377cfa2e12e, 0x6f8b2fb00c77836c},
-      {0xe498f455c38b997a, 0x0b6dfb9c0f956447},
-      {0x8edf98b59a373fec, 0x4724bd4189bd5eac},
-      {0xb2977ee300c50fe7, 0x58edec91ec2cb657},
-      {0xdf3d5e9bc0f653e1, 0x2f2967b66737e3ed},
-      {0x8b865b215899f46c, 0xbd79e0d20082ee74},
-      {0xae67f1e9aec07187, 0xecd8590680a3aa11},
-      {0xda01ee641a708de9, 0xe80e6f4820cc9495},
-      {0x884134fe908658b2, 0x3109058d147fdcdd},
-      {0xaa51823e34a7eede, 0xbd4b46f0599fd415},
-      {0xd4e5e2cdc1d1ea96, 0x6c9e18ac7007c91a},
-      {0x850fadc09923329e, 0x03e2cf6bc604ddb0},
-      {0xa6539930bf6bff45, 0x84db8346b786151c},
-      {0xcfe87f7cef46ff16, 0xe612641865679a63},
-      {0x81f14fae158c5f6e, 0x4fcb7e8f3f60c07e},
-      {0xa26da3999aef7749, 0xe3be5e330f38f09d},
-      {0xcb090c8001ab551c, 0x5cadf5bfd3072cc5},
-      {0xfdcb4fa002162a63, 0x73d9732fc7c8f7f6},
-      {0x9e9f11c4014dda7e, 0x2867e7fddcdd9afa},
-      {0xc646d63501a1511d, 0xb281e1fd541501b8},
-      {0xf7d88bc24209a565, 0x1f225a7ca91a4226},
-      {0x9ae757596946075f, 0x3375788de9b06958},
-      {0xc1a12d2fc3978937, 0x0052d6b1641c83ae},
-      {0xf209787bb47d6b84, 0xc0678c5dbd23a49a},
-      {0x9745eb4d50ce6332, 0xf840b7ba963646e0},
-      {0xbd176620a501fbff, 0xb650e5a93bc3d898},
-      {0xec5d3fa8ce427aff, 0xa3e51f138ab4cebe},
-      {0x93ba47c980e98cdf, 0xc66f336c36b10137},
-      {0xb8a8d9bbe123f017, 0xb80b0047445d4184},
-      {0xe6d3102ad96cec1d, 0xa60dc059157491e5},
-      {0x9043ea1ac7e41392, 0x87c89837ad68db2f},
-      {0xb454e4a179dd1877, 0x29babe4598c311fb},
-      {0xe16a1dc9d8545e94, 0xf4296dd6fef3d67a},
-      {0x8ce2529e2734bb1d, 0x1899e4a65f58660c},
-      {0xb01ae745b101e9e4, 0x5ec05dcff72e7f8f},
-      {0xdc21a1171d42645d, 0x76707543f4fa1f73},
-      {0x899504ae72497eba, 0x6a06494a791c53a8},
-      {0xabfa45da0edbde69, 0x0487db9d17636892},
-      {0xd6f8d7509292d603, 0x45a9d2845d3c42b6},
-      {0x865b86925b9bc5c2, 0x0b8a2392ba45a9b2},
-      {0xa7f26836f282b732, 0x8e6cac7768d7141e},
-      {0xd1ef0244af2364ff, 0x3207d795430cd926},
-      {0x8335616aed761f1f, 0x7f44e6bd49e807b8},
-      {0xa402b9c5a8d3a6e7, 0x5f16206c9c6209a6},
-      {0xcd036837130890a1, 0x36dba887c37a8c0f},
-      {0x802221226be55a64, 0xc2494954da2c9789},
-      {0xa02aa96b06deb0fd, 0xf2db9baa10b7bd6c},
-      {0xc83553c5c8965d3d, 0x6f92829494e5acc7},
-      {0xfa42a8b73abbf48c, 0xcb772339ba1f17f9},
-      {0x9c69a97284b578d7, 0xff2a760414536efb},
-      {0xc38413cf25e2d70d, 0xfef5138519684aba},
-      {0xf46518c2ef5b8cd1, 0x7eb258665fc25d69},
-      {0x98bf2f79d5993802, 0xef2f773ffbd97a61},
-      {0xbeeefb584aff8603, 0xaafb550ffacfd8fa},
-      {0xeeaaba2e5dbf6784, 0x95ba2a53f983cf38},
-      {0x952ab45cfa97a0b2, 0xdd945a747bf26183},
-      {0xba756174393d88df, 0x94f971119aeef9e4},
-      {0xe912b9d1478ceb17, 0x7a37cd5601aab85d},
-      {0x91abb422ccb812ee, 0xac62e055c10ab33a},
-      {0xb616a12b7fe617aa, 0x577b986b314d6009},
-      {0xe39c49765fdf9d94, 0xed5a7e85fda0b80b},
-      {0x8e41ade9fbebc27d, 0x14588f13be847307},
-      {0xb1d219647ae6b31c, 0x596eb2d8ae258fc8},
-      {0xde469fbd99a05fe3, 0x6fca5f8ed9aef3bb},
-      {0x8aec23d680043bee, 0x25de7bb9480d5854},
-      {0xada72ccc20054ae9, 0xaf561aa79a10ae6a},
-      {0xd910f7ff28069da4, 0x1b2ba1518094da04},
-      {0x87aa9aff79042286, 0x90fb44d2f05d0842},
-      {0xa99541bf57452b28, 0x353a1607ac744a53},
-      {0xd3fa922f2d1675f2, 0x42889b8997915ce8},
-      {0x847c9b5d7c2e09b7, 0x69956135febada11},
-      {0xa59bc234db398c25, 0x43fab9837e699095},
-      {0xcf02b2c21207ef2e, 0x94f967e45e03f4bb},
-      {0x8161afb94b44f57d, 0x1d1be0eebac278f5},
-      {0xa1ba1ba79e1632dc, 0x6462d92a69731732},
-      {0xca28a291859bbf93, 0x7d7b8f7503cfdcfe},
-      {0xfcb2cb35e702af78, 0x5cda735244c3d43e},
-      {0x9defbf01b061adab, 0x3a0888136afa64a7},
-      {0xc56baec21c7a1916, 0x088aaa1845b8fdd0},
-      {0xf6c69a72a3989f5b, 0x8aad549e57273d45},
-      {0x9a3c2087a63f6399, 0x36ac54e2f678864b},
-      {0xc0cb28a98fcf3c7f, 0x84576a1bb416a7dd},
-      {0xf0fdf2d3f3c30b9f, 0x656d44a2a11c51d5},
-      {0x969eb7c47859e743, 0x9f644ae5a4b1b325},
-      {0xbc4665b596706114, 0x873d5d9f0dde1fee},
-      {0xeb57ff22fc0c7959, 0xa90cb506d155a7ea},
-      {0x9316ff75dd87cbd8, 0x09a7f12442d588f2},
-      {0xb7dcbf5354e9bece, 0x0c11ed6d538aeb2f},
-      {0xe5d3ef282a242e81, 0x8f1668c8a86da5fa},
-      {0x8fa475791a569d10, 0xf96e017d694487bc},
-      {0xb38d92d760ec4455, 0x37c981dcc395a9ac},
-      {0xe070f78d3927556a, 0x85bbe253f47b1417},
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+      {0x8c469ab843b89562, 0x93956d7478ccec8f},
+      {0xaf58416654a6babb, 0x387ac8d1970027b3},
+      {0xdb2e51bfe9d0696a, 0x06997b05fcc0319f},
+      {0x88fcf317f22241e2, 0x441fece3bdf81f04},
+      {0xab3c2fddeeaad25a, 0xd527e81cad7626c4},
+      {0xd60b3bd56a5586f1, 0x8a71e223d8d3b075},
+      {0x85c7056562757456, 0xf6872d5667844e4a},
+      {0xa738c6bebb12d16c, 0xb428f8ac016561dc},
+      {0xd106f86e69d785c7, 0xe13336d701beba53},
+      {0x82a45b450226b39c, 0xecc0024661173474},
+      {0xa34d721642b06084, 0x27f002d7f95d0191},
+      {0xcc20ce9bd35c78a5, 0x31ec038df7b441f5},
+      {0xff290242c83396ce, 0x7e67047175a15272},
+      {0x9f79a169bd203e41, 0x0f0062c6e984d387},
+      {0xc75809c42c684dd1, 0x52c07b78a3e60869},
+      {0xf92e0c3537826145, 0xa7709a56ccdf8a83},
+      {0x9bbcc7a142b17ccb, 0x88a66076400bb692},
+      {0xc2abf989935ddbfe, 0x6acff893d00ea436},
+      {0xf356f7ebf83552fe, 0x0583f6b8c4124d44},
+      {0x98165af37b2153de, 0xc3727a337a8b704b},
+      {0xbe1bf1b059e9a8d6, 0x744f18c0592e4c5d},
+      {0xeda2ee1c7064130c, 0x1162def06f79df74},
+      {0x9485d4d1c63e8be7, 0x8addcb5645ac2ba9},
+      {0xb9a74a0637ce2ee1, 0x6d953e2bd7173693},
+      {0xe8111c87c5c1ba99, 0xc8fa8db6ccdd0438},
+      {0x910ab1d4db9914a0, 0x1d9c9892400a22a3},
+      {0xb54d5e4a127f59c8, 0x2503beb6d00cab4c},
+      {0xe2a0b5dc971f303a, 0x2e44ae64840fd61e},
+      {0x8da471a9de737e24, 0x5ceaecfed289e5d3},
+      {0xb10d8e1456105dad, 0x7425a83e872c5f48},
+      {0xdd50f1996b947518, 0xd12f124e28f7771a},
+      {0x8a5296ffe33cc92f, 0x82bd6b70d99aaa70},
+      {0xace73cbfdc0bfb7b, 0x636cc64d1001550c},
+      {0xd8210befd30efa5a, 0x3c47f7e05401aa4f},
+      {0x8714a775e3e95c78, 0x65acfaec34810a72},
+      {0xa8d9d1535ce3b396, 0x7f1839a741a14d0e},
+      {0xd31045a8341ca07c, 0x1ede48111209a051},
+      {0x83ea2b892091e44d, 0x934aed0aab460433},
+      {0xa4e4b66b68b65d60, 0xf81da84d56178540},
+      {0xce1de40642e3f4b9, 0x36251260ab9d668f},
+      {0x80d2ae83e9ce78f3, 0xc1d72b7c6b42601a},
+      {0xa1075a24e4421730, 0xb24cf65b8612f820},
+      {0xc94930ae1d529cfc, 0xdee033f26797b628},
+      {0xfb9b7cd9a4a7443c, 0x169840ef017da3b2},
+      {0x9d412e0806e88aa5, 0x8e1f289560ee864f},
+      {0xc491798a08a2ad4e, 0xf1a6f2bab92a27e3},
+      {0xf5b5d7ec8acb58a2, 0xae10af696774b1dc},
+      {0x9991a6f3d6bf1765, 0xacca6da1e0a8ef2a},
+      {0xbff610b0cc6edd3f, 0x17fd090a58d32af4},
+      {0xeff394dcff8a948e, 0xddfc4b4cef07f5b1},
+      {0x95f83d0a1fb69cd9, 0x4abdaf101564f98f},
+      {0xbb764c4ca7a4440f, 0x9d6d1ad41abe37f2},
+      {0xea53df5fd18d5513, 0x84c86189216dc5ee},
+      {0x92746b9be2f8552c, 0x32fd3cf5b4e49bb5},
+      {0xb7118682dbb66a77, 0x3fbc8c33221dc2a2},
+      {0xe4d5e82392a40515, 0x0fabaf3feaa5334b},
+      {0x8f05b1163ba6832d, 0x29cb4d87f2a7400f},
+      {0xb2c71d5bca9023f8, 0x743e20e9ef511013},
+      {0xdf78e4b2bd342cf6, 0x914da9246b255417},
+      {0x8bab8eefb6409c1a, 0x1ad089b6c2f7548f},
+      {0xae9672aba3d0c320, 0xa184ac2473b529b2},
+      {0xda3c0f568cc4f3e8, 0xc9e5d72d90a2741f},
+      {0x8865899617fb1871, 0x7e2fa67c7a658893},
+      {0xaa7eebfb9df9de8d, 0xddbb901b98feeab8},
+      {0xd51ea6fa85785631, 0x552a74227f3ea566},
+      {0x8533285c936b35de, 0xd53a88958f872760},
+      {0xa67ff273b8460356, 0x8a892abaf368f138},
+      {0xd01fef10a657842c, 0x2d2b7569b0432d86},
+      {0x8213f56a67f6b29b, 0x9c3b29620e29fc74},
+      {0xa298f2c501f45f42, 0x8349f3ba91b47b90},
+      {0xcb3f2f7642717713, 0x241c70a936219a74},
+      {0xfe0efb53d30dd4d7, 0xed238cd383aa0111},
+      {0x9ec95d1463e8a506, 0xf4363804324a40ab},
+      {0xc67bb4597ce2ce48, 0xb143c6053edcd0d6},
+      {0xf81aa16fdc1b81da, 0xdd94b7868e94050b},
+      {0x9b10a4e5e9913128, 0xca7cf2b4191c8327},
+      {0xc1d4ce1f63f57d72, 0xfd1c2f611f63a3f1},
+      {0xf24a01a73cf2dccf, 0xbc633b39673c8ced},
+      {0x976e41088617ca01, 0xd5be0503e085d814},
+      {0xbd49d14aa79dbc82, 0x4b2d8644d8a74e19},
+      {0xec9c459d51852ba2, 0xddf8e7d60ed1219f},
+      {0x93e1ab8252f33b45, 0xcabb90e5c942b504},
+      {0xb8da1662e7b00a17, 0x3d6a751f3b936244},
+      {0xe7109bfba19c0c9d, 0x0cc512670a783ad5},
+      {0x906a617d450187e2, 0x27fb2b80668b24c6},
+      {0xb484f9dc9641e9da, 0xb1f9f660802dedf7},
+      {0xe1a63853bbd26451, 0x5e7873f8a0396974},
+      {0x8d07e33455637eb2, 0xdb0b487b6423e1e9},
+      {0xb049dc016abc5e5f, 0x91ce1a9a3d2cda63},
+      {0xdc5c5301c56b75f7, 0x7641a140cc7810fc},
+      {0x89b9b3e11b6329ba, 0xa9e904c87fcb0a9e},
+      {0xac2820d9623bf429, 0x546345fa9fbdcd45},
+      {0xd732290fbacaf133, 0xa97c177947ad4096},
+      {0x867f59a9d4bed6c0, 0x49ed8eabcccc485e},
+      {0xa81f301449ee8c70, 0x5c68f256bfff5a75},
+      {0xd226fc195c6a2f8c, 0x73832eec6fff3112},
+      {0x83585d8fd9c25db7, 0xc831fd53c5ff7eac},
+      {0xa42e74f3d032f525, 0xba3e7ca8b77f5e56},
+      {0xcd3a1230c43fb26f, 0x28ce1bd2e55f35ec},
+      {0x80444b5e7aa7cf85, 0x7980d163cf5b81b4},
+      {0xa0555e361951c366, 0xd7e105bcc3326220},
+      {0xc86ab5c39fa63440, 0x8dd9472bf3fefaa8},
+      {0xfa856334878fc150, 0xb14f98f6f0feb952},
+      {0x9c935e00d4b9d8d2, 0x6ed1bf9a569f33d4},
+      {0xc3b8358109e84f07, 0x0a862f80ec4700c9},
+      {0xf4a642e14c6262c8, 0xcd27bb612758c0fb},
+      {0x98e7e9cccfbd7dbd, 0x8038d51cb897789d},
+      {0xbf21e44003acdd2c, 0xe0470a63e6bd56c4},
+      {0xeeea5d5004981478, 0x1858ccfce06cac75},
+      {0x95527a5202df0ccb, 0x0f37801e0c43ebc9},
+      {0xbaa718e68396cffd, 0xd30560258f54e6bb},
+      {0xe950df20247c83fd, 0x47c6b82ef32a206a},
+      {0x91d28b7416cdd27e, 0x4cdc331d57fa5442},
+      {0xb6472e511c81471d, 0xe0133fe4adf8e953},
+      {0xe3d8f9e563a198e5, 0x58180fddd97723a7},
+      {0x8e679c2f5e44ff8f, 0x570f09eaa7ea7649},
+      {0xb201833b35d63f73, 0x2cd2cc6551e513db},
+      {0xde81e40a034bcf4f, 0xf8077f7ea65e58d2},
+      {0x8b112e86420f6191, 0xfb04afaf27faf783},
+      {0xadd57a27d29339f6, 0x79c5db9af1f9b564},
+      {0xd94ad8b1c7380874, 0x18375281ae7822bd},
+      {0x87cec76f1c830548, 0x8f2293910d0b15b6},
+      {0xa9c2794ae3a3c69a, 0xb2eb3875504ddb23},
+      {0xd433179d9c8cb841, 0x5fa60692a46151ec},
+      {0x849feec281d7f328, 0xdbc7c41ba6bcd334},
+      {0xa5c7ea73224deff3, 0x12b9b522906c0801},
+      {0xcf39e50feae16bef, 0xd768226b34870a01},
+      {0x81842f29f2cce375, 0xe6a1158300d46641},
+      {0xa1e53af46f801c53, 0x60495ae3c1097fd1},
+      {0xca5e89b18b602368, 0x385bb19cb14bdfc5},
+      {0xfcf62c1dee382c42, 0x46729e03dd9ed7b6},
+      {0x9e19db92b4e31ba9, 0x6c07a2c26a8346d2},
+      {0xc5a05277621be293, 0xc7098b7305241886},
       { 0xf70867153aa2db38,
-        0xb8cbee4fc66d1ea7 }
+        0xb8cbee4fc66d1ea8 }
 #else
       {0xff77b1fcbebcdc4f, 0x25e8e89c13bb0f7b},
       {0xce5d73ff402d98e3, 0xfb0a3d212dc81290},
@@ -1788,17 +1025,17 @@ template <> struct cache_accessor<double> {
       {0xf1c90080baf72cb1, 0x5324c68b12dd6339},
       {0xc350000000000000, 0x0000000000000000},
       {0x9dc5ada82b70b59d, 0xf020000000000000},
-      {0xfee50b7025c36a08, 0x02f236d04753d5b4},
-      {0xcde6fd5e09abcf26, 0xed4c0226b55e6f86},
-      {0xa6539930bf6bff45, 0x84db8346b786151c},
-      {0x865b86925b9bc5c2, 0x0b8a2392ba45a9b2},
-      {0xd910f7ff28069da4, 0x1b2ba1518094da04},
-      {0xaf58416654a6babb, 0x387ac8d1970027b2},
-      {0x8da471a9de737e24, 0x5ceaecfed289e5d2},
-      {0xe4d5e82392a40515, 0x0fabaf3feaa5334a},
-      {0xb8da1662e7b00a17, 0x3d6a751f3b936243},
+      {0xfee50b7025c36a08, 0x02f236d04753d5b5},
+      {0xcde6fd5e09abcf26, 0xed4c0226b55e6f87},
+      {0xa6539930bf6bff45, 0x84db8346b786151d},
+      {0x865b86925b9bc5c2, 0x0b8a2392ba45a9b3},
+      {0xd910f7ff28069da4, 0x1b2ba1518094da05},
+      {0xaf58416654a6babb, 0x387ac8d1970027b3},
+      {0x8da471a9de737e24, 0x5ceaecfed289e5d3},
+      {0xe4d5e82392a40515, 0x0fabaf3feaa5334b},
+      {0xb8da1662e7b00a17, 0x3d6a751f3b936244},
       { 0x95527a5202df0ccb,
-        0x0f37801e0c43ebc8 }
+        0x0f37801e0c43ebc9 }
 #endif
     };
 
@@ -1816,15 +1053,6 @@ template <> struct cache_accessor<double> {
         0x0001b1ae4d6e2ef5, 0x000878678326eac9, 0x002a5a058fc295ed,
         0x00d3c21bcecceda1, 0x0422ca8b0a00a425, 0x14adf4b7320334b9};
 
-    static constexpr const uint32_t pow10_recovery_errors[] = {
-        0x50001400, 0x54044100, 0x54014555, 0x55954415, 0x54115555, 0x00000001,
-        0x50000000, 0x00104000, 0x54010004, 0x05004001, 0x55555544, 0x41545555,
-        0x54040551, 0x15445545, 0x51555514, 0x10000015, 0x00101100, 0x01100015,
-        0x00000000, 0x00000000, 0x00000000, 0x00000000, 0x04450514, 0x45414110,
-        0x55555145, 0x50544050, 0x15040155, 0x11054140, 0x50111514, 0x11451454,
-        0x00400541, 0x00000000, 0x55555450, 0x10056551, 0x10054011, 0x55551014,
-        0x69514555, 0x05151109, 0x00155555};
-
     static const int compression_ratio = 27;
 
     // Compute base index.
@@ -1833,7 +1061,7 @@ template <> struct cache_accessor<double> {
     int offset = k - kb;
 
     // Get base cache.
-    uint128_wrapper base_cache = pow10_significands[cache_index];
+    uint128_fallback base_cache = pow10_significands[cache_index];
     if (offset == 0) return base_cache;
 
     // Compute the required amount of bit-shift.
@@ -1842,9 +1070,8 @@ template <> struct cache_accessor<double> {
 
     // Try to recover the real cache.
     uint64_t pow5 = powers_of_5_64[offset];
-    uint128_wrapper recovered_cache = umul128(base_cache.high(), pow5);
-    uint128_wrapper middle_low =
-        umul128(base_cache.low() - (kb < 0 ? 1u : 0u), pow5);
+    uint128_fallback recovered_cache = umul128(base_cache.high(), pow5);
+    uint128_fallback middle_low = umul128(base_cache.low(), pow5);
 
     recovered_cache += middle_low.high();
 
@@ -1852,60 +1079,60 @@ template <> struct cache_accessor<double> {
     uint64_t middle_to_low = recovered_cache.low() << (64 - alpha);
 
     recovered_cache =
-        uint128_wrapper{(recovered_cache.low() >> alpha) | high_to_middle,
-                        ((middle_low.low() >> alpha) | middle_to_low)};
-
-    if (kb < 0) recovered_cache += 1;
-
-    // Get error.
-    int error_idx = (k - float_info<double>::min_k) / 16;
-    uint32_t error = (pow10_recovery_errors[error_idx] >>
-                      ((k - float_info<double>::min_k) % 16) * 2) &
-                     0x3;
-
-    // Add the error back.
-    FMT_ASSERT(recovered_cache.low() + error >= recovered_cache.low(), "");
-    return {recovered_cache.high(), recovered_cache.low() + error};
+        uint128_fallback{(recovered_cache.low() >> alpha) | high_to_middle,
+                         ((middle_low.low() >> alpha) | middle_to_low)};
+    FMT_ASSERT(recovered_cache.low() + 1 != 0, "");
+    return {recovered_cache.high(), recovered_cache.low() + 1};
 #endif
   }
 
-  static carrier_uint compute_mul(carrier_uint u,
-                                  const cache_entry_type& cache) FMT_NOEXCEPT {
-    return umul192_upper64(u, cache);
+  struct compute_mul_result {
+    carrier_uint result;
+    bool is_integer;
+  };
+  struct compute_mul_parity_result {
+    bool parity;
+    bool is_integer;
+  };
+
+  static compute_mul_result compute_mul(
+      carrier_uint u, const cache_entry_type& cache) noexcept {
+    auto r = umul192_upper128(u, cache);
+    return {r.high(), r.low() == 0};
   }
 
   static uint32_t compute_delta(cache_entry_type const& cache,
-                                int beta_minus_1) FMT_NOEXCEPT {
-    return static_cast<uint32_t>(cache.high() >> (64 - 1 - beta_minus_1));
+                                int beta) noexcept {
+    return static_cast<uint32_t>(cache.high() >> (64 - 1 - beta));
   }
 
-  static bool compute_mul_parity(carrier_uint two_f,
-                                 const cache_entry_type& cache,
-                                 int beta_minus_1) FMT_NOEXCEPT {
-    FMT_ASSERT(beta_minus_1 >= 1, "");
-    FMT_ASSERT(beta_minus_1 < 64, "");
+  static compute_mul_parity_result compute_mul_parity(
+      carrier_uint two_f, const cache_entry_type& cache, int beta) noexcept {
+    FMT_ASSERT(beta >= 1, "");
+    FMT_ASSERT(beta < 64, "");
 
-    return ((umul192_middle64(two_f, cache) >> (64 - beta_minus_1)) & 1) != 0;
+    auto r = umul192_lower128(two_f, cache);
+    return {((r.high() >> (64 - beta)) & 1) != 0,
+            ((r.high() << beta) | (r.low() >> (64 - beta))) == 0};
   }
 
   static carrier_uint compute_left_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return (cache.high() -
-            (cache.high() >> (float_info<double>::significand_bits + 2))) >>
-           (64 - float_info<double>::significand_bits - 1 - beta_minus_1);
+            (cache.high() >> (num_significand_bits<double>() + 2))) >>
+           (64 - num_significand_bits<double>() - 1 - beta);
   }
 
   static carrier_uint compute_right_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return (cache.high() +
-            (cache.high() >> (float_info<double>::significand_bits + 1))) >>
-           (64 - float_info<double>::significand_bits - 1 - beta_minus_1);
+            (cache.high() >> (num_significand_bits<double>() + 1))) >>
+           (64 - num_significand_bits<double>() - 1 - beta);
   }
 
   static carrier_uint compute_round_up_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
-    return ((cache.high() >>
-             (64 - float_info<double>::significand_bits - 2 - beta_minus_1)) +
+      const cache_entry_type& cache, int beta) noexcept {
+    return ((cache.high() >> (64 - num_significand_bits<double>() - 2 - beta)) +
             1) /
            2;
   }
@@ -1913,166 +1140,104 @@ template <> struct cache_accessor<double> {
 
 // Various integer checks
 template <class T>
-bool is_left_endpoint_integer_shorter_interval(int exponent) FMT_NOEXCEPT {
-  return exponent >=
-             float_info<
-                 T>::case_shorter_interval_left_endpoint_lower_threshold &&
-         exponent <=
-             float_info<T>::case_shorter_interval_left_endpoint_upper_threshold;
-}
-template <class T>
-bool is_endpoint_integer(typename float_info<T>::carrier_uint two_f,
-                         int exponent, int minus_k) FMT_NOEXCEPT {
-  if (exponent < float_info<T>::case_fc_pm_half_lower_threshold) return false;
-  // For k >= 0.
-  if (exponent <= float_info<T>::case_fc_pm_half_upper_threshold) return true;
-  // For k < 0.
-  if (exponent > float_info<T>::divisibility_check_by_5_threshold) return false;
-  return divisible_by_power_of_5(two_f, minus_k);
-}
-
-template <class T>
-bool is_center_integer(typename float_info<T>::carrier_uint two_f, int exponent,
-                       int minus_k) FMT_NOEXCEPT {
-  // Exponent for 5 is negative.
-  if (exponent > float_info<T>::divisibility_check_by_5_threshold) return false;
-  if (exponent > float_info<T>::case_fc_upper_threshold)
-    return divisible_by_power_of_5(two_f, minus_k);
-  // Both exponents are nonnegative.
-  if (exponent >= float_info<T>::case_fc_lower_threshold) return true;
-  // Exponent for 2 is negative.
-  return divisible_by_power_of_2(two_f, minus_k - exponent + 1);
+bool is_left_endpoint_integer_shorter_interval(int exponent) noexcept {
+  const int case_shorter_interval_left_endpoint_lower_threshold = 2;
+  const int case_shorter_interval_left_endpoint_upper_threshold = 3;
+  return exponent >= case_shorter_interval_left_endpoint_lower_threshold &&
+         exponent <= case_shorter_interval_left_endpoint_upper_threshold;
 }
 
 // Remove trailing zeros from n and return the number of zeros removed (float)
-FMT_INLINE int remove_trailing_zeros(uint32_t& n) FMT_NOEXCEPT {
-#ifdef FMT_BUILTIN_CTZ
-  int t = FMT_BUILTIN_CTZ(n);
-#else
-  int t = ctz(n);
-#endif
-  if (t > float_info<float>::max_trailing_zeros)
-    t = float_info<float>::max_trailing_zeros;
-
-  const uint32_t mod_inv1 = 0xcccccccd;
-  const uint32_t max_quotient1 = 0x33333333;
-  const uint32_t mod_inv2 = 0xc28f5c29;
-  const uint32_t max_quotient2 = 0x0a3d70a3;
+FMT_INLINE int remove_trailing_zeros(uint32_t& n) noexcept {
+  FMT_ASSERT(n != 0, "");
+  const uint32_t mod_inv_5 = 0xcccccccd;
+  const uint32_t mod_inv_25 = mod_inv_5 * mod_inv_5;
 
   int s = 0;
-  for (; s < t - 1; s += 2) {
-    if (n * mod_inv2 > max_quotient2) break;
-    n *= mod_inv2;
+  while (true) {
+    auto q = rotr(n * mod_inv_25, 2);
+    if (q > max_value<uint32_t>() / 100) break;
+    n = q;
+    s += 2;
   }
-  if (s < t && n * mod_inv1 <= max_quotient1) {
-    n *= mod_inv1;
-    ++s;
+  auto q = rotr(n * mod_inv_5, 1);
+  if (q <= max_value<uint32_t>() / 10) {
+    n = q;
+    s |= 1;
   }
-  n >>= s;
+
   return s;
 }
 
 // Removes trailing zeros and returns the number of zeros removed (double)
-FMT_INLINE int remove_trailing_zeros(uint64_t& n) FMT_NOEXCEPT {
-#ifdef FMT_BUILTIN_CTZLL
-  int t = FMT_BUILTIN_CTZLL(n);
-#else
-  int t = ctzll(n);
-#endif
-  if (t > float_info<double>::max_trailing_zeros)
-    t = float_info<double>::max_trailing_zeros;
-  // Divide by 10^8 and reduce to 32-bits
-  // Since ret_value.significand <= (2^64 - 1) / 1000 < 10^17,
-  // both of the quotient and the r should fit in 32-bits
+FMT_INLINE int remove_trailing_zeros(uint64_t& n) noexcept {
+  FMT_ASSERT(n != 0, "");
 
-  const uint32_t mod_inv1 = 0xcccccccd;
-  const uint32_t max_quotient1 = 0x33333333;
-  const uint64_t mod_inv8 = 0xc767074b22e90e21;
-  const uint64_t max_quotient8 = 0x00002af31dc46118;
+  // This magic number is ceil(2^90 / 10^8).
+  constexpr uint64_t magic_number = 12379400392853802749ull;
+  auto nm = umul128(n, magic_number);
 
-  // If the number is divisible by 1'0000'0000, work with the quotient
-  if (t >= 8) {
-    auto quotient_candidate = n * mod_inv8;
+  // Is n is divisible by 10^8?
+  if ((nm.high() & ((1ull << (90 - 64)) - 1)) == 0 && nm.low() < magic_number) {
+    // If yes, work with the quotient.
+    auto n32 = static_cast<uint32_t>(nm.high() >> (90 - 64));
 
-    if (quotient_candidate <= max_quotient8) {
-      auto quotient = static_cast<uint32_t>(quotient_candidate >> 8);
+    const uint32_t mod_inv_5 = 0xcccccccd;
+    const uint32_t mod_inv_25 = mod_inv_5 * mod_inv_5;
 
-      int s = 8;
-      for (; s < t; ++s) {
-        if (quotient * mod_inv1 > max_quotient1) break;
-        quotient *= mod_inv1;
-      }
-      quotient >>= (s - 8);
-      n = quotient;
-      return s;
+    int s = 8;
+    while (true) {
+      auto q = rotr(n32 * mod_inv_25, 2);
+      if (q > max_value<uint32_t>() / 100) break;
+      n32 = q;
+      s += 2;
     }
+    auto q = rotr(n32 * mod_inv_5, 1);
+    if (q <= max_value<uint32_t>() / 10) {
+      n32 = q;
+      s |= 1;
+    }
+
+    n = n32;
+    return s;
   }
 
-  // Otherwise, work with the remainder
-  auto quotient = static_cast<uint32_t>(n / 100000000);
-  auto remainder = static_cast<uint32_t>(n - 100000000 * quotient);
+  // If n is not divisible by 10^8, work with n itself.
+  const uint64_t mod_inv_5 = 0xcccccccccccccccd;
+  const uint64_t mod_inv_25 = mod_inv_5 * mod_inv_5;
 
-  if (t == 0 || remainder * mod_inv1 > max_quotient1) {
-    return 0;
+  int s = 0;
+  while (true) {
+    auto q = rotr(n * mod_inv_25, 2);
+    if (q > max_value<uint64_t>() / 100) break;
+    n = q;
+    s += 2;
   }
-  remainder *= mod_inv1;
-
-  if (t == 1 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 1) + quotient * 10000000ull;
-    return 1;
+  auto q = rotr(n * mod_inv_5, 1);
+  if (q <= max_value<uint64_t>() / 10) {
+    n = q;
+    s |= 1;
   }
-  remainder *= mod_inv1;
 
-  if (t == 2 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 2) + quotient * 1000000ull;
-    return 2;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 3 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 3) + quotient * 100000ull;
-    return 3;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 4 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 4) + quotient * 10000ull;
-    return 4;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 5 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 5) + quotient * 1000ull;
-    return 5;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 6 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 6) + quotient * 100ull;
-    return 6;
-  }
-  remainder *= mod_inv1;
-
-  n = (remainder >> 7) + quotient * 10ull;
-  return 7;
+  return s;
 }
 
 // The main algorithm for shorter interval case
 template <class T>
-FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) FMT_NOEXCEPT {
+FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) noexcept {
   decimal_fp<T> ret_value;
   // Compute k and beta
   const int minus_k = floor_log10_pow2_minus_log10_4_over_3(exponent);
-  const int beta_minus_1 = exponent + floor_log2_pow10(-minus_k);
+  const int beta = exponent + floor_log2_pow10(-minus_k);
 
   // Compute xi and zi
   using cache_entry_type = typename cache_accessor<T>::cache_entry_type;
   const cache_entry_type cache = cache_accessor<T>::get_cached_power(-minus_k);
 
   auto xi = cache_accessor<T>::compute_left_endpoint_for_shorter_interval_case(
-      cache, beta_minus_1);
+      cache, beta);
   auto zi = cache_accessor<T>::compute_right_endpoint_for_shorter_interval_case(
-      cache, beta_minus_1);
+      cache, beta);
 
   // If the left endpoint is not an integer, increase it
   if (!is_left_endpoint_integer_shorter_interval<T>(exponent)) ++xi;
@@ -2089,8 +1254,8 @@ FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) FMT_NOEXCEPT {
 
   // Otherwise, compute the round-up of y
   ret_value.significand =
-      cache_accessor<T>::compute_round_up_for_shorter_interval_case(
-          cache, beta_minus_1);
+      cache_accessor<T>::compute_round_up_for_shorter_interval_case(cache,
+                                                                    beta);
   ret_value.exponent = minus_k;
 
   // When tie occurs, choose one of them according to the rule
@@ -2105,7 +1270,7 @@ FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) FMT_NOEXCEPT {
   return ret_value;
 }
 
-template <typename T> decimal_fp<T> to_decimal(T x) FMT_NOEXCEPT {
+template <typename T> decimal_fp<T> to_decimal(T x) noexcept {
   // Step 1: integer promotion & Schubfach multiplier calculation.
 
   using carrier_uint = typename float_info<T>::carrier_uint;
@@ -2114,23 +1279,25 @@ template <typename T> decimal_fp<T> to_decimal(T x) FMT_NOEXCEPT {
 
   // Extract significand bits and exponent bits.
   const carrier_uint significand_mask =
-      (static_cast<carrier_uint>(1) << float_info<T>::significand_bits) - 1;
+      (static_cast<carrier_uint>(1) << num_significand_bits<T>()) - 1;
   carrier_uint significand = (br & significand_mask);
-  int exponent = static_cast<int>((br & exponent_mask<T>()) >>
-                                  float_info<T>::significand_bits);
+  int exponent =
+      static_cast<int>((br & exponent_mask<T>()) >> num_significand_bits<T>());
 
   if (exponent != 0) {  // Check if normal.
-    exponent += float_info<T>::exponent_bias - float_info<T>::significand_bits;
+    exponent -= exponent_bias<T>() + num_significand_bits<T>();
 
     // Shorter interval case; proceed like Schubfach.
+    // In fact, when exponent == 1 and significand == 0, the interval is
+    // regular. However, it can be shown that the end-results are anyway same.
     if (significand == 0) return shorter_interval_case<T>(exponent);
 
-    significand |=
-        (static_cast<carrier_uint>(1) << float_info<T>::significand_bits);
+    significand |= (static_cast<carrier_uint>(1) << num_significand_bits<T>());
   } else {
     // Subnormal case; the interval is always regular.
     if (significand == 0) return {0, 0};
-    exponent = float_info<T>::min_exponent - float_info<T>::significand_bits;
+    exponent =
+        std::numeric_limits<T>::min_exponent - num_significand_bits<T>() - 1;
   }
 
   const bool include_left_endpoint = (significand % 2 == 0);
@@ -2139,413 +1306,131 @@ template <typename T> decimal_fp<T> to_decimal(T x) FMT_NOEXCEPT {
   // Compute k and beta.
   const int minus_k = floor_log10_pow2(exponent) - float_info<T>::kappa;
   const cache_entry_type cache = cache_accessor<T>::get_cached_power(-minus_k);
-  const int beta_minus_1 = exponent + floor_log2_pow10(-minus_k);
+  const int beta = exponent + floor_log2_pow10(-minus_k);
 
-  // Compute zi and deltai
+  // Compute zi and deltai.
   // 10^kappa <= deltai < 10^(kappa + 1)
-  const uint32_t deltai = cache_accessor<T>::compute_delta(cache, beta_minus_1);
+  const uint32_t deltai = cache_accessor<T>::compute_delta(cache, beta);
   const carrier_uint two_fc = significand << 1;
-  const carrier_uint two_fr = two_fc | 1;
-  const carrier_uint zi =
-      cache_accessor<T>::compute_mul(two_fr << beta_minus_1, cache);
 
-  // Step 2: Try larger divisor; remove trailing zeros if necessary
+  // For the case of binary32, the result of integer check is not correct for
+  // 29711844 * 2^-82
+  // = 6.1442653300000000008655037797566933477355632930994033813476... * 10^-18
+  // and 29711844 * 2^-81
+  // = 1.2288530660000000001731007559513386695471126586198806762695... * 10^-17,
+  // and they are the unique counterexamples. However, since 29711844 is even,
+  // this does not cause any problem for the endpoints calculations; it can only
+  // cause a problem when we need to perform integer check for the center.
+  // Fortunately, with these inputs, that branch is never executed, so we are
+  // fine.
+  const typename cache_accessor<T>::compute_mul_result z_mul =
+      cache_accessor<T>::compute_mul((two_fc | 1) << beta, cache);
+
+  // Step 2: Try larger divisor; remove trailing zeros if necessary.
 
   // Using an upper bound on zi, we might be able to optimize the division
-  // better than the compiler; we are computing zi / big_divisor here
+  // better than the compiler; we are computing zi / big_divisor here.
   decimal_fp<T> ret_value;
-  ret_value.significand = divide_by_10_to_kappa_plus_1(zi);
-  uint32_t r = static_cast<uint32_t>(zi - float_info<T>::big_divisor *
-                                              ret_value.significand);
+  ret_value.significand = divide_by_10_to_kappa_plus_1(z_mul.result);
+  uint32_t r = static_cast<uint32_t>(z_mul.result - float_info<T>::big_divisor *
+                                                        ret_value.significand);
 
-  if (r > deltai) {
-    goto small_divisor_case_label;
-  } else if (r < deltai) {
-    // Exclude the right endpoint if necessary
-    if (r == 0 && !include_right_endpoint &&
-        is_endpoint_integer<T>(two_fr, exponent, minus_k)) {
+  if (r < deltai) {
+    // Exclude the right endpoint if necessary.
+    if (r == 0 && z_mul.is_integer && !include_right_endpoint) {
       --ret_value.significand;
       r = float_info<T>::big_divisor;
       goto small_divisor_case_label;
     }
+  } else if (r > deltai) {
+    goto small_divisor_case_label;
   } else {
-    // r == deltai; compare fractional parts
-    // Check conditions in the order different from the paper
-    // to take advantage of short-circuiting
+    // r == deltai; compare fractional parts.
     const carrier_uint two_fl = two_fc - 1;
-    if ((!include_left_endpoint ||
-         !is_endpoint_integer<T>(two_fl, exponent, minus_k)) &&
-        !cache_accessor<T>::compute_mul_parity(two_fl, cache, beta_minus_1)) {
-      goto small_divisor_case_label;
+
+    if (!include_left_endpoint ||
+        exponent < float_info<T>::case_fc_pm_half_lower_threshold ||
+        exponent > float_info<T>::divisibility_check_by_5_threshold) {
+      // If the left endpoint is not included, the condition for
+      // success is z^(f) < delta^(f) (odd parity).
+      // Otherwise, the inequalities on exponent ensure that
+      // x is not an integer, so if z^(f) >= delta^(f) (even parity), we in fact
+      // have strict inequality.
+      if (!cache_accessor<T>::compute_mul_parity(two_fl, cache, beta).parity) {
+        goto small_divisor_case_label;
+      }
+    } else {
+      const typename cache_accessor<T>::compute_mul_parity_result x_mul =
+          cache_accessor<T>::compute_mul_parity(two_fl, cache, beta);
+      if (!x_mul.parity && !x_mul.is_integer) {
+        goto small_divisor_case_label;
+      }
     }
   }
   ret_value.exponent = minus_k + float_info<T>::kappa + 1;
 
-  // We may need to remove trailing zeros
+  // We may need to remove trailing zeros.
   ret_value.exponent += remove_trailing_zeros(ret_value.significand);
   return ret_value;
 
-  // Step 3: Find the significand with the smaller divisor
+  // Step 3: Find the significand with the smaller divisor.
 
 small_divisor_case_label:
   ret_value.significand *= 10;
   ret_value.exponent = minus_k + float_info<T>::kappa;
 
-  const uint32_t mask = (1u << float_info<T>::kappa) - 1;
-  auto dist = r - (deltai / 2) + (float_info<T>::small_divisor / 2);
+  uint32_t dist = r - (deltai / 2) + (float_info<T>::small_divisor / 2);
+  const bool approx_y_parity =
+      ((dist ^ (float_info<T>::small_divisor / 2)) & 1) != 0;
 
-  // Is dist divisible by 2^kappa?
-  if ((dist & mask) == 0) {
-    const bool approx_y_parity =
-        ((dist ^ (float_info<T>::small_divisor / 2)) & 1) != 0;
-    dist >>= float_info<T>::kappa;
+  // Is dist divisible by 10^kappa?
+  const bool divisible_by_small_divisor =
+      check_divisibility_and_divide_by_pow10<float_info<T>::kappa>(dist);
 
-    // Is dist divisible by 5^kappa?
-    if (check_divisibility_and_divide_by_pow5<float_info<T>::kappa>(dist)) {
-      ret_value.significand += dist;
+  // Add dist / 10^kappa to the significand.
+  ret_value.significand += dist;
 
-      // Check z^(f) >= epsilon^(f)
-      // We have either yi == zi - epsiloni or yi == (zi - epsiloni) - 1,
-      // where yi == zi - epsiloni if and only if z^(f) >= epsilon^(f)
-      // Since there are only 2 possibilities, we only need to care about the
-      // parity. Also, zi and r should have the same parity since the divisor
-      // is an even number
-      if (cache_accessor<T>::compute_mul_parity(two_fc, cache, beta_minus_1) !=
-          approx_y_parity) {
-        --ret_value.significand;
-      } else {
-        // If z^(f) >= epsilon^(f), we might have a tie
-        // when z^(f) == epsilon^(f), or equivalently, when y is an integer
-        if (is_center_integer<T>(two_fc, exponent, minus_k)) {
-          ret_value.significand = ret_value.significand % 2 == 0
-                                      ? ret_value.significand
-                                      : ret_value.significand - 1;
-        }
-      }
-    }
-    // Is dist not divisible by 5^kappa?
-    else {
-      ret_value.significand += dist;
-    }
-  }
-  // Is dist not divisible by 2^kappa?
-  else {
-    // Since we know dist is small, we might be able to optimize the division
-    // better than the compiler; we are computing dist / small_divisor here
-    ret_value.significand +=
-        small_division_by_pow10<float_info<T>::kappa>(dist);
-  }
+  if (!divisible_by_small_divisor) return ret_value;
+
+  // Check z^(f) >= epsilon^(f).
+  // We have either yi == zi - epsiloni or yi == (zi - epsiloni) - 1,
+  // where yi == zi - epsiloni if and only if z^(f) >= epsilon^(f).
+  // Since there are only 2 possibilities, we only need to care about the
+  // parity. Also, zi and r should have the same parity since the divisor
+  // is an even number.
+  const auto y_mul = cache_accessor<T>::compute_mul_parity(two_fc, cache, beta);
+
+  // If z^(f) >= epsilon^(f), we might have a tie when z^(f) == epsilon^(f),
+  // or equivalently, when y is an integer.
+  if (y_mul.parity != approx_y_parity)
+    --ret_value.significand;
+  else if (y_mul.is_integer && ret_value.significand % 2 != 0)
+    --ret_value.significand;
   return ret_value;
 }
 }  // namespace dragonbox
 
-// Formats a floating-point number using a variation of the Fixed-Precision
-// Positive Floating-Point Printout ((FPP)^2) algorithm by Steele & White:
-// https://fmt.dev/papers/p372-steele.pdf.
-FMT_CONSTEXPR20 inline void format_dragon(fp value, bool is_predecessor_closer,
-                                          int num_digits, buffer<char>& buf,
-                                          int& exp10) {
-  bigint numerator;    // 2 * R in (FPP)^2.
-  bigint denominator;  // 2 * S in (FPP)^2.
-  // lower and upper are differences between value and corresponding boundaries.
-  bigint lower;             // (M^- in (FPP)^2).
-  bigint upper_store;       // upper's value if different from lower.
-  bigint* upper = nullptr;  // (M^+ in (FPP)^2).
-  // Shift numerator and denominator by an extra bit or two (if lower boundary
-  // is closer) to make lower and upper integers. This eliminates multiplication
-  // by 2 during later computations.
-  int shift = is_predecessor_closer ? 2 : 1;
-  uint64_t significand = value.f << shift;
-  if (value.e >= 0) {
-    numerator.assign(significand);
-    numerator <<= value.e;
-    lower.assign(1);
-    lower <<= value.e;
-    if (shift != 1) {
-      upper_store.assign(1);
-      upper_store <<= value.e + 1;
-      upper = &upper_store;
-    }
-    denominator.assign_pow10(exp10);
-    denominator <<= shift;
-  } else if (exp10 < 0) {
-    numerator.assign_pow10(-exp10);
-    lower.assign(numerator);
-    if (shift != 1) {
-      upper_store.assign(numerator);
-      upper_store <<= 1;
-      upper = &upper_store;
-    }
-    numerator *= significand;
-    denominator.assign(1);
-    denominator <<= shift - value.e;
-  } else {
-    numerator.assign(significand);
-    denominator.assign_pow10(exp10);
-    denominator <<= shift - value.e;
-    lower.assign(1);
-    if (shift != 1) {
-      upper_store.assign(1ULL << 1);
-      upper = &upper_store;
-    }
-  }
-  // Invariant: value == (numerator / denominator) * pow(10, exp10).
-  if (num_digits < 0) {
-    // Generate the shortest representation.
-    if (!upper) upper = &lower;
-    bool even = (value.f & 1) == 0;
-    num_digits = 0;
-    char* data = buf.data();
-    for (;;) {
-      int digit = numerator.divmod_assign(denominator);
-      bool low = compare(numerator, lower) - even < 0;  // numerator <[=] lower.
-      // numerator + upper >[=] pow10:
-      bool high = add_compare(numerator, *upper, denominator) + even > 0;
-      data[num_digits++] = static_cast<char>('0' + digit);
-      if (low || high) {
-        if (!low) {
-          ++data[num_digits - 1];
-        } else if (high) {
-          int result = add_compare(numerator, numerator, denominator);
-          // Round half to even.
-          if (result > 0 || (result == 0 && (digit % 2) != 0))
-            ++data[num_digits - 1];
-        }
-        buf.try_resize(to_unsigned(num_digits));
-        exp10 -= num_digits - 1;
-        return;
-      }
-      numerator *= 10;
-      lower *= 10;
-      if (upper != &lower) *upper *= 10;
-    }
-  }
-  // Generate the given number of digits.
-  exp10 -= num_digits - 1;
-  if (num_digits == 0) {
-    denominator *= 10;
-    auto digit = add_compare(numerator, numerator, denominator) > 0 ? '1' : '0';
-    buf.push_back(digit);
-    return;
-  }
-  buf.try_resize(to_unsigned(num_digits));
-  for (int i = 0; i < num_digits - 1; ++i) {
-    int digit = numerator.divmod_assign(denominator);
-    buf[i] = static_cast<char>('0' + digit);
-    numerator *= 10;
-  }
-  int digit = numerator.divmod_assign(denominator);
-  auto result = add_compare(numerator, numerator, denominator);
-  if (result > 0 || (result == 0 && (digit % 2) != 0)) {
-    if (digit == 9) {
-      const auto overflow = '0' + 10;
-      buf[num_digits - 1] = overflow;
-      // Propagate the carry.
-      for (int i = num_digits - 1; i > 0 && buf[i] == overflow; --i) {
-        buf[i] = '0';
-        ++buf[i - 1];
-      }
-      if (buf[0] == overflow) {
-        buf[0] = '1';
-        ++exp10;
-      }
-      return;
-    }
-    ++digit;
-  }
-  buf[num_digits - 1] = static_cast<char>('0' + digit);
+#ifdef _MSC_VER
+FMT_FUNC auto fmt_snprintf(char* buf, size_t size, const char* fmt, ...)
+    -> int {
+  auto args = va_list();
+  va_start(args, fmt);
+  int result = vsnprintf_s(buf, size, _TRUNCATE, fmt, args);
+  va_end(args);
+  return result;
 }
-
-template <typename Float>
-FMT_HEADER_ONLY_CONSTEXPR20 int format_float(Float value, int precision,
-                                             float_specs specs,
-                                             buffer<char>& buf) {
-  // float is passed as double to reduce the number of instantiations.
-  static_assert(!std::is_same<Float, float>::value, "");
-  FMT_ASSERT(value >= 0, "value is negative");
-
-  const bool fixed = specs.format == float_format::fixed;
-  if (value <= 0) {  // <= instead of == to silence a warning.
-    if (precision <= 0 || !fixed) {
-      buf.push_back('0');
-      return 0;
-    }
-    buf.try_resize(to_unsigned(precision));
-    fill_n(buf.data(), precision, '0');
-    return -precision;
-  }
-
-  if (specs.fallback) return snprintf_float(value, precision, specs, buf);
-
-  if (!is_constant_evaluated() && precision < 0) {
-    // Use Dragonbox for the shortest format.
-    if (specs.binary32) {
-      auto dec = dragonbox::to_decimal(static_cast<float>(value));
-      write<char>(buffer_appender<char>(buf), dec.significand);
-      return dec.exponent;
-    }
-    auto dec = dragonbox::to_decimal(static_cast<double>(value));
-    write<char>(buffer_appender<char>(buf), dec.significand);
-    return dec.exponent;
-  }
-
-  int exp = 0;
-  bool use_dragon = true;
-  if (is_fast_float<Float>()) {
-    // Use Grisu + Dragon4 for the given precision:
-    // https://www.cs.tufts.edu/~nr/cs257/archive/florian-loitsch/printf.pdf.
-    const int min_exp = -60;  // alpha in Grisu.
-    int cached_exp10 = 0;     // K in Grisu.
-    fp normalized = normalize(fp(value));
-    const auto cached_pow = get_cached_power(
-        min_exp - (normalized.e + fp::num_significand_bits), cached_exp10);
-    normalized = normalized * cached_pow;
-    gen_digits_handler handler{buf.data(), 0, precision, -cached_exp10, fixed};
-    if (grisu_gen_digits(normalized, 1, exp, handler) != digits::error &&
-        !is_constant_evaluated()) {
-      exp += handler.exp10;
-      buf.try_resize(to_unsigned(handler.size));
-      use_dragon = false;
-    } else {
-      exp += handler.size - cached_exp10 - 1;
-      precision = handler.precision;
-    }
-  }
-  if (use_dragon) {
-    auto f = fp();
-    bool is_predecessor_closer =
-        specs.binary32 ? f.assign(static_cast<float>(value)) : f.assign(value);
-    // Limit precision to the maximum possible number of significant digits in
-    // an IEEE754 double because we don't need to generate zeros.
-    const int max_double_digits = 767;
-    if (precision > max_double_digits) precision = max_double_digits;
-    format_dragon(f, is_predecessor_closer, precision, buf, exp);
-  }
-  if (!fixed && !specs.showpoint) {
-    // Remove trailing zeros.
-    auto num_digits = buf.size();
-    while (num_digits > 0 && buf[num_digits - 1] == '0') {
-      --num_digits;
-      ++exp;
-    }
-    buf.try_resize(num_digits);
-  }
-  return exp;
-}
-
-template <typename T>
-int snprintf_float(T value, int precision, float_specs specs,
-                   buffer<char>& buf) {
-  // Buffer capacity must be non-zero, otherwise MSVC's vsnprintf_s will fail.
-  FMT_ASSERT(buf.capacity() > buf.size(), "empty buffer");
-  static_assert(!std::is_same<T, float>::value, "");
-
-  // Subtract 1 to account for the difference in precision since we use %e for
-  // both general and exponent format.
-  if (specs.format == float_format::general ||
-      specs.format == float_format::exp)
-    precision = (precision >= 0 ? precision : 6) - 1;
-
-  // Build the format string.
-  enum { max_format_size = 7 };  // The longest format is "%#.*Le".
-  char format[max_format_size];
-  char* format_ptr = format;
-  *format_ptr++ = '%';
-  if (specs.showpoint && specs.format == float_format::hex) *format_ptr++ = '#';
-  if (precision >= 0) {
-    *format_ptr++ = '.';
-    *format_ptr++ = '*';
-  }
-  if (std::is_same<T, long double>()) *format_ptr++ = 'L';
-  *format_ptr++ = specs.format != float_format::hex
-                      ? (specs.format == float_format::fixed ? 'f' : 'e')
-                      : (specs.upper ? 'A' : 'a');
-  *format_ptr = '\0';
-
-  // Format using snprintf.
-  auto offset = buf.size();
-  for (;;) {
-    auto begin = buf.data() + offset;
-    auto capacity = buf.capacity() - offset;
-#ifdef FMT_FUZZ
-    if (precision > 100000)
-      throw std::runtime_error(
-          "fuzz mode - avoid large allocation inside snprintf");
 #endif
-    // Suppress the warning about a nonliteral format string.
-    // Cannot use auto because of a bug in MinGW (#1532).
-    int (*snprintf_ptr)(char*, size_t, const char*, ...) = FMT_SNPRINTF;
-    int result = precision >= 0
-                     ? snprintf_ptr(begin, capacity, format, precision, value)
-                     : snprintf_ptr(begin, capacity, format, value);
-    if (result < 0) {
-      // The buffer will grow exponentially.
-      buf.try_reserve(buf.capacity() + 1);
-      continue;
-    }
-    auto size = to_unsigned(result);
-    // Size equal to capacity means that the last character was truncated.
-    if (size >= capacity) {
-      buf.try_reserve(size + offset + 1);  // Add 1 for the terminating '\0'.
-      continue;
-    }
-    auto is_digit = [](char c) { return c >= '0' && c <= '9'; };
-    if (specs.format == float_format::fixed) {
-      if (precision == 0) {
-        buf.try_resize(size);
-        return 0;
-      }
-      // Find and remove the decimal point.
-      auto end = begin + size, p = end;
-      do {
-        --p;
-      } while (is_digit(*p));
-      int fraction_size = static_cast<int>(end - p - 1);
-      std::memmove(p, p + 1, to_unsigned(fraction_size));
-      buf.try_resize(size - 1);
-      return -fraction_size;
-    }
-    if (specs.format == float_format::hex) {
-      buf.try_resize(size + offset);
-      return 0;
-    }
-    // Find and parse the exponent.
-    auto end = begin + size, exp_pos = end;
-    do {
-      --exp_pos;
-    } while (*exp_pos != 'e');
-    char sign = exp_pos[1];
-    FMT_ASSERT(sign == '+' || sign == '-', "");
-    int exp = 0;
-    auto p = exp_pos + 2;  // Skip 'e' and sign.
-    do {
-      FMT_ASSERT(is_digit(*p), "");
-      exp = exp * 10 + (*p++ - '0');
-    } while (p != end);
-    if (sign == '-') exp = -exp;
-    int fraction_size = 0;
-    if (exp_pos != begin + 1) {
-      // Remove trailing zeros.
-      auto fraction_end = exp_pos - 1;
-      while (*fraction_end == '0') --fraction_end;
-      // Move the fractional part left to get rid of the decimal point.
-      fraction_size = static_cast<int>(fraction_end - begin - 1);
-      std::memmove(begin + 1, begin + 2, to_unsigned(fraction_size));
-    }
-    buf.try_resize(to_unsigned(fraction_size) + offset + 1);
-    return exp - fraction_size;
-  }
-}
 }  // namespace detail
 
 template <> struct formatter<detail::bigint> {
-  FMT_CONSTEXPR format_parse_context::iterator parse(
-      format_parse_context& ctx) {
+  FMT_CONSTEXPR auto parse(format_parse_context& ctx)
+      -> format_parse_context::iterator {
     return ctx.begin();
   }
 
-  format_context::iterator format(const detail::bigint& n,
-                                  format_context& ctx) {
+  template <typename FormatContext>
+  auto format(const detail::bigint& n, FormatContext& ctx) const ->
+      typename FormatContext::iterator {
     auto out = ctx.out();
     bool first = true;
     for (auto i = n.bigits_.size(); i > 0; --i) {
@@ -2580,7 +1465,7 @@ FMT_FUNC detail::utf8_to_utf16::utf8_to_utf16(string_view s) {
 }
 
 FMT_FUNC void format_system_error(detail::buffer<char>& out, int error_code,
-                                  const char* message) FMT_NOEXCEPT {
+                                  const char* message) noexcept {
   FMT_TRY {
     auto ec = std::error_code(error_code, std::generic_category());
     write(std::back_inserter(out), std::system_error(ec, message).what());
@@ -2591,16 +1476,10 @@ FMT_FUNC void format_system_error(detail::buffer<char>& out, int error_code,
 }
 
 FMT_FUNC void report_system_error(int error_code,
-                                  const char* message) FMT_NOEXCEPT {
+                                  const char* message) noexcept {
   report_error(format_system_error, error_code, message);
 }
 
-// DEPRECATED!
-// This function is defined here and not inline for ABI compatiblity.
-FMT_FUNC void detail::error_handler::on_error(const char* message) {
-  throw_format_error(message);
-}
-
 FMT_FUNC std::string vformat(string_view fmt, format_args args) {
   // Don't optimize the "{}" case to keep the binary size small and because it
   // can be better optimized in fmt::format anyway.
@@ -2658,6 +1537,197 @@ FMT_FUNC void vprint(string_view format_str, format_args args) {
   vprint(stdout, format_str, args);
 }
 
+namespace detail {
+
+struct singleton {
+  unsigned char upper;
+  unsigned char lower_count;
+};
+
+inline auto is_printable(uint16_t x, const singleton* singletons,
+                         size_t singletons_size,
+                         const unsigned char* singleton_lowers,
+                         const unsigned char* normal, size_t normal_size)
+    -> bool {
+  auto upper = x >> 8;
+  auto lower_start = 0;
+  for (size_t i = 0; i < singletons_size; ++i) {
+    auto s = singletons[i];
+    auto lower_end = lower_start + s.lower_count;
+    if (upper < s.upper) break;
+    if (upper == s.upper) {
+      for (auto j = lower_start; j < lower_end; ++j) {
+        if (singleton_lowers[j] == (x & 0xff)) return false;
+      }
+    }
+    lower_start = lower_end;
+  }
+
+  auto xsigned = static_cast<int>(x);
+  auto current = true;
+  for (size_t i = 0; i < normal_size; ++i) {
+    auto v = static_cast<int>(normal[i]);
+    auto len = (v & 0x80) != 0 ? (v & 0x7f) << 8 | normal[++i] : v;
+    xsigned -= len;
+    if (xsigned < 0) break;
+    current = !current;
+  }
+  return current;
+}
+
+// This code is generated by support/printable.py.
+FMT_FUNC auto is_printable(uint32_t cp) -> bool {
+  static constexpr singleton singletons0[] = {
+      {0x00, 1},  {0x03, 5},  {0x05, 6},  {0x06, 3},  {0x07, 6},  {0x08, 8},
+      {0x09, 17}, {0x0a, 28}, {0x0b, 25}, {0x0c, 20}, {0x0d, 16}, {0x0e, 13},
+      {0x0f, 4},  {0x10, 3},  {0x12, 18}, {0x13, 9},  {0x16, 1},  {0x17, 5},
+      {0x18, 2},  {0x19, 3},  {0x1a, 7},  {0x1c, 2},  {0x1d, 1},  {0x1f, 22},
+      {0x20, 3},  {0x2b, 3},  {0x2c, 2},  {0x2d, 11}, {0x2e, 1},  {0x30, 3},
+      {0x31, 2},  {0x32, 1},  {0xa7, 2},  {0xa9, 2},  {0xaa, 4},  {0xab, 8},
+      {0xfa, 2},  {0xfb, 5},  {0xfd, 4},  {0xfe, 3},  {0xff, 9},
+  };
+  static constexpr unsigned char singletons0_lower[] = {
+      0xad, 0x78, 0x79, 0x8b, 0x8d, 0xa2, 0x30, 0x57, 0x58, 0x8b, 0x8c, 0x90,
+      0x1c, 0x1d, 0xdd, 0x0e, 0x0f, 0x4b, 0x4c, 0xfb, 0xfc, 0x2e, 0x2f, 0x3f,
+      0x5c, 0x5d, 0x5f, 0xb5, 0xe2, 0x84, 0x8d, 0x8e, 0x91, 0x92, 0xa9, 0xb1,
+      0xba, 0xbb, 0xc5, 0xc6, 0xc9, 0xca, 0xde, 0xe4, 0xe5, 0xff, 0x00, 0x04,
+      0x11, 0x12, 0x29, 0x31, 0x34, 0x37, 0x3a, 0x3b, 0x3d, 0x49, 0x4a, 0x5d,
+      0x84, 0x8e, 0x92, 0xa9, 0xb1, 0xb4, 0xba, 0xbb, 0xc6, 0xca, 0xce, 0xcf,
+      0xe4, 0xe5, 0x00, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
+      0x3b, 0x45, 0x46, 0x49, 0x4a, 0x5e, 0x64, 0x65, 0x84, 0x91, 0x9b, 0x9d,
+      0xc9, 0xce, 0xcf, 0x0d, 0x11, 0x29, 0x45, 0x49, 0x57, 0x64, 0x65, 0x8d,
+      0x91, 0xa9, 0xb4, 0xba, 0xbb, 0xc5, 0xc9, 0xdf, 0xe4, 0xe5, 0xf0, 0x0d,
+      0x11, 0x45, 0x49, 0x64, 0x65, 0x80, 0x84, 0xb2, 0xbc, 0xbe, 0xbf, 0xd5,
+      0xd7, 0xf0, 0xf1, 0x83, 0x85, 0x8b, 0xa4, 0xa6, 0xbe, 0xbf, 0xc5, 0xc7,
+      0xce, 0xcf, 0xda, 0xdb, 0x48, 0x98, 0xbd, 0xcd, 0xc6, 0xce, 0xcf, 0x49,
+      0x4e, 0x4f, 0x57, 0x59, 0x5e, 0x5f, 0x89, 0x8e, 0x8f, 0xb1, 0xb6, 0xb7,
+      0xbf, 0xc1, 0xc6, 0xc7, 0xd7, 0x11, 0x16, 0x17, 0x5b, 0x5c, 0xf6, 0xf7,
+      0xfe, 0xff, 0x80, 0x0d, 0x6d, 0x71, 0xde, 0xdf, 0x0e, 0x0f, 0x1f, 0x6e,
+      0x6f, 0x1c, 0x1d, 0x5f, 0x7d, 0x7e, 0xae, 0xaf, 0xbb, 0xbc, 0xfa, 0x16,
+      0x17, 0x1e, 0x1f, 0x46, 0x47, 0x4e, 0x4f, 0x58, 0x5a, 0x5c, 0x5e, 0x7e,
+      0x7f, 0xb5, 0xc5, 0xd4, 0xd5, 0xdc, 0xf0, 0xf1, 0xf5, 0x72, 0x73, 0x8f,
+      0x74, 0x75, 0x96, 0x2f, 0x5f, 0x26, 0x2e, 0x2f, 0xa7, 0xaf, 0xb7, 0xbf,
+      0xc7, 0xcf, 0xd7, 0xdf, 0x9a, 0x40, 0x97, 0x98, 0x30, 0x8f, 0x1f, 0xc0,
+      0xc1, 0xce, 0xff, 0x4e, 0x4f, 0x5a, 0x5b, 0x07, 0x08, 0x0f, 0x10, 0x27,
+      0x2f, 0xee, 0xef, 0x6e, 0x6f, 0x37, 0x3d, 0x3f, 0x42, 0x45, 0x90, 0x91,
+      0xfe, 0xff, 0x53, 0x67, 0x75, 0xc8, 0xc9, 0xd0, 0xd1, 0xd8, 0xd9, 0xe7,
+      0xfe, 0xff,
+  };
+  static constexpr singleton singletons1[] = {
+      {0x00, 6},  {0x01, 1}, {0x03, 1},  {0x04, 2}, {0x08, 8},  {0x09, 2},
+      {0x0a, 5},  {0x0b, 2}, {0x0e, 4},  {0x10, 1}, {0x11, 2},  {0x12, 5},
+      {0x13, 17}, {0x14, 1}, {0x15, 2},  {0x17, 2}, {0x19, 13}, {0x1c, 5},
+      {0x1d, 8},  {0x24, 1}, {0x6a, 3},  {0x6b, 2}, {0xbc, 2},  {0xd1, 2},
+      {0xd4, 12}, {0xd5, 9}, {0xd6, 2},  {0xd7, 2}, {0xda, 1},  {0xe0, 5},
+      {0xe1, 2},  {0xe8, 2}, {0xee, 32}, {0xf0, 4}, {0xf8, 2},  {0xf9, 2},
+      {0xfa, 2},  {0xfb, 1},
+  };
+  static constexpr unsigned char singletons1_lower[] = {
+      0x0c, 0x27, 0x3b, 0x3e, 0x4e, 0x4f, 0x8f, 0x9e, 0x9e, 0x9f, 0x06, 0x07,
+      0x09, 0x36, 0x3d, 0x3e, 0x56, 0xf3, 0xd0, 0xd1, 0x04, 0x14, 0x18, 0x36,
+      0x37, 0x56, 0x57, 0x7f, 0xaa, 0xae, 0xaf, 0xbd, 0x35, 0xe0, 0x12, 0x87,
+      0x89, 0x8e, 0x9e, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
+      0x45, 0x46, 0x49, 0x4a, 0x4e, 0x4f, 0x64, 0x65, 0x5c, 0xb6, 0xb7, 0x1b,
+      0x1c, 0x07, 0x08, 0x0a, 0x0b, 0x14, 0x17, 0x36, 0x39, 0x3a, 0xa8, 0xa9,
+      0xd8, 0xd9, 0x09, 0x37, 0x90, 0x91, 0xa8, 0x07, 0x0a, 0x3b, 0x3e, 0x66,
+      0x69, 0x8f, 0x92, 0x6f, 0x5f, 0xee, 0xef, 0x5a, 0x62, 0x9a, 0x9b, 0x27,
+      0x28, 0x55, 0x9d, 0xa0, 0xa1, 0xa3, 0xa4, 0xa7, 0xa8, 0xad, 0xba, 0xbc,
+      0xc4, 0x06, 0x0b, 0x0c, 0x15, 0x1d, 0x3a, 0x3f, 0x45, 0x51, 0xa6, 0xa7,
+      0xcc, 0xcd, 0xa0, 0x07, 0x19, 0x1a, 0x22, 0x25, 0x3e, 0x3f, 0xc5, 0xc6,
+      0x04, 0x20, 0x23, 0x25, 0x26, 0x28, 0x33, 0x38, 0x3a, 0x48, 0x4a, 0x4c,
+      0x50, 0x53, 0x55, 0x56, 0x58, 0x5a, 0x5c, 0x5e, 0x60, 0x63, 0x65, 0x66,
+      0x6b, 0x73, 0x78, 0x7d, 0x7f, 0x8a, 0xa4, 0xaa, 0xaf, 0xb0, 0xc0, 0xd0,
+      0xae, 0xaf, 0x79, 0xcc, 0x6e, 0x6f, 0x93,
+  };
+  static constexpr unsigned char normal0[] = {
+      0x00, 0x20, 0x5f, 0x22, 0x82, 0xdf, 0x04, 0x82, 0x44, 0x08, 0x1b, 0x04,
+      0x06, 0x11, 0x81, 0xac, 0x0e, 0x80, 0xab, 0x35, 0x28, 0x0b, 0x80, 0xe0,
+      0x03, 0x19, 0x08, 0x01, 0x04, 0x2f, 0x04, 0x34, 0x04, 0x07, 0x03, 0x01,
+      0x07, 0x06, 0x07, 0x11, 0x0a, 0x50, 0x0f, 0x12, 0x07, 0x55, 0x07, 0x03,
+      0x04, 0x1c, 0x0a, 0x09, 0x03, 0x08, 0x03, 0x07, 0x03, 0x02, 0x03, 0x03,
+      0x03, 0x0c, 0x04, 0x05, 0x03, 0x0b, 0x06, 0x01, 0x0e, 0x15, 0x05, 0x3a,
+      0x03, 0x11, 0x07, 0x06, 0x05, 0x10, 0x07, 0x57, 0x07, 0x02, 0x07, 0x15,
+      0x0d, 0x50, 0x04, 0x43, 0x03, 0x2d, 0x03, 0x01, 0x04, 0x11, 0x06, 0x0f,
+      0x0c, 0x3a, 0x04, 0x1d, 0x25, 0x5f, 0x20, 0x6d, 0x04, 0x6a, 0x25, 0x80,
+      0xc8, 0x05, 0x82, 0xb0, 0x03, 0x1a, 0x06, 0x82, 0xfd, 0x03, 0x59, 0x07,
+      0x15, 0x0b, 0x17, 0x09, 0x14, 0x0c, 0x14, 0x0c, 0x6a, 0x06, 0x0a, 0x06,
+      0x1a, 0x06, 0x59, 0x07, 0x2b, 0x05, 0x46, 0x0a, 0x2c, 0x04, 0x0c, 0x04,
+      0x01, 0x03, 0x31, 0x0b, 0x2c, 0x04, 0x1a, 0x06, 0x0b, 0x03, 0x80, 0xac,
+      0x06, 0x0a, 0x06, 0x21, 0x3f, 0x4c, 0x04, 0x2d, 0x03, 0x74, 0x08, 0x3c,
+      0x03, 0x0f, 0x03, 0x3c, 0x07, 0x38, 0x08, 0x2b, 0x05, 0x82, 0xff, 0x11,
+      0x18, 0x08, 0x2f, 0x11, 0x2d, 0x03, 0x20, 0x10, 0x21, 0x0f, 0x80, 0x8c,
+      0x04, 0x82, 0x97, 0x19, 0x0b, 0x15, 0x88, 0x94, 0x05, 0x2f, 0x05, 0x3b,
+      0x07, 0x02, 0x0e, 0x18, 0x09, 0x80, 0xb3, 0x2d, 0x74, 0x0c, 0x80, 0xd6,
+      0x1a, 0x0c, 0x05, 0x80, 0xff, 0x05, 0x80, 0xdf, 0x0c, 0xee, 0x0d, 0x03,
+      0x84, 0x8d, 0x03, 0x37, 0x09, 0x81, 0x5c, 0x14, 0x80, 0xb8, 0x08, 0x80,
+      0xcb, 0x2a, 0x38, 0x03, 0x0a, 0x06, 0x38, 0x08, 0x46, 0x08, 0x0c, 0x06,
+      0x74, 0x0b, 0x1e, 0x03, 0x5a, 0x04, 0x59, 0x09, 0x80, 0x83, 0x18, 0x1c,
+      0x0a, 0x16, 0x09, 0x4c, 0x04, 0x80, 0x8a, 0x06, 0xab, 0xa4, 0x0c, 0x17,
+      0x04, 0x31, 0xa1, 0x04, 0x81, 0xda, 0x26, 0x07, 0x0c, 0x05, 0x05, 0x80,
+      0xa5, 0x11, 0x81, 0x6d, 0x10, 0x78, 0x28, 0x2a, 0x06, 0x4c, 0x04, 0x80,
+      0x8d, 0x04, 0x80, 0xbe, 0x03, 0x1b, 0x03, 0x0f, 0x0d,
+  };
+  static constexpr unsigned char normal1[] = {
+      0x5e, 0x22, 0x7b, 0x05, 0x03, 0x04, 0x2d, 0x03, 0x66, 0x03, 0x01, 0x2f,
+      0x2e, 0x80, 0x82, 0x1d, 0x03, 0x31, 0x0f, 0x1c, 0x04, 0x24, 0x09, 0x1e,
+      0x05, 0x2b, 0x05, 0x44, 0x04, 0x0e, 0x2a, 0x80, 0xaa, 0x06, 0x24, 0x04,
+      0x24, 0x04, 0x28, 0x08, 0x34, 0x0b, 0x01, 0x80, 0x90, 0x81, 0x37, 0x09,
+      0x16, 0x0a, 0x08, 0x80, 0x98, 0x39, 0x03, 0x63, 0x08, 0x09, 0x30, 0x16,
+      0x05, 0x21, 0x03, 0x1b, 0x05, 0x01, 0x40, 0x38, 0x04, 0x4b, 0x05, 0x2f,
+      0x04, 0x0a, 0x07, 0x09, 0x07, 0x40, 0x20, 0x27, 0x04, 0x0c, 0x09, 0x36,
+      0x03, 0x3a, 0x05, 0x1a, 0x07, 0x04, 0x0c, 0x07, 0x50, 0x49, 0x37, 0x33,
+      0x0d, 0x33, 0x07, 0x2e, 0x08, 0x0a, 0x81, 0x26, 0x52, 0x4e, 0x28, 0x08,
+      0x2a, 0x56, 0x1c, 0x14, 0x17, 0x09, 0x4e, 0x04, 0x1e, 0x0f, 0x43, 0x0e,
+      0x19, 0x07, 0x0a, 0x06, 0x48, 0x08, 0x27, 0x09, 0x75, 0x0b, 0x3f, 0x41,
+      0x2a, 0x06, 0x3b, 0x05, 0x0a, 0x06, 0x51, 0x06, 0x01, 0x05, 0x10, 0x03,
+      0x05, 0x80, 0x8b, 0x62, 0x1e, 0x48, 0x08, 0x0a, 0x80, 0xa6, 0x5e, 0x22,
+      0x45, 0x0b, 0x0a, 0x06, 0x0d, 0x13, 0x39, 0x07, 0x0a, 0x36, 0x2c, 0x04,
+      0x10, 0x80, 0xc0, 0x3c, 0x64, 0x53, 0x0c, 0x48, 0x09, 0x0a, 0x46, 0x45,
+      0x1b, 0x48, 0x08, 0x53, 0x1d, 0x39, 0x81, 0x07, 0x46, 0x0a, 0x1d, 0x03,
+      0x47, 0x49, 0x37, 0x03, 0x0e, 0x08, 0x0a, 0x06, 0x39, 0x07, 0x0a, 0x81,
+      0x36, 0x19, 0x80, 0xb7, 0x01, 0x0f, 0x32, 0x0d, 0x83, 0x9b, 0x66, 0x75,
+      0x0b, 0x80, 0xc4, 0x8a, 0xbc, 0x84, 0x2f, 0x8f, 0xd1, 0x82, 0x47, 0xa1,
+      0xb9, 0x82, 0x39, 0x07, 0x2a, 0x04, 0x02, 0x60, 0x26, 0x0a, 0x46, 0x0a,
+      0x28, 0x05, 0x13, 0x82, 0xb0, 0x5b, 0x65, 0x4b, 0x04, 0x39, 0x07, 0x11,
+      0x40, 0x05, 0x0b, 0x02, 0x0e, 0x97, 0xf8, 0x08, 0x84, 0xd6, 0x2a, 0x09,
+      0xa2, 0xf7, 0x81, 0x1f, 0x31, 0x03, 0x11, 0x04, 0x08, 0x81, 0x8c, 0x89,
+      0x04, 0x6b, 0x05, 0x0d, 0x03, 0x09, 0x07, 0x10, 0x93, 0x60, 0x80, 0xf6,
+      0x0a, 0x73, 0x08, 0x6e, 0x17, 0x46, 0x80, 0x9a, 0x14, 0x0c, 0x57, 0x09,
+      0x19, 0x80, 0x87, 0x81, 0x47, 0x03, 0x85, 0x42, 0x0f, 0x15, 0x85, 0x50,
+      0x2b, 0x80, 0xd5, 0x2d, 0x03, 0x1a, 0x04, 0x02, 0x81, 0x70, 0x3a, 0x05,
+      0x01, 0x85, 0x00, 0x80, 0xd7, 0x29, 0x4c, 0x04, 0x0a, 0x04, 0x02, 0x83,
+      0x11, 0x44, 0x4c, 0x3d, 0x80, 0xc2, 0x3c, 0x06, 0x01, 0x04, 0x55, 0x05,
+      0x1b, 0x34, 0x02, 0x81, 0x0e, 0x2c, 0x04, 0x64, 0x0c, 0x56, 0x0a, 0x80,
+      0xae, 0x38, 0x1d, 0x0d, 0x2c, 0x04, 0x09, 0x07, 0x02, 0x0e, 0x06, 0x80,
+      0x9a, 0x83, 0xd8, 0x08, 0x0d, 0x03, 0x0d, 0x03, 0x74, 0x0c, 0x59, 0x07,
+      0x0c, 0x14, 0x0c, 0x04, 0x38, 0x08, 0x0a, 0x06, 0x28, 0x08, 0x22, 0x4e,
+      0x81, 0x54, 0x0c, 0x15, 0x03, 0x03, 0x05, 0x07, 0x09, 0x19, 0x07, 0x07,
+      0x09, 0x03, 0x0d, 0x07, 0x29, 0x80, 0xcb, 0x25, 0x0a, 0x84, 0x06,
+  };
+  auto lower = static_cast<uint16_t>(cp);
+  if (cp < 0x10000) {
+    return is_printable(lower, singletons0,
+                        sizeof(singletons0) / sizeof(*singletons0),
+                        singletons0_lower, normal0, sizeof(normal0));
+  }
+  if (cp < 0x20000) {
+    return is_printable(lower, singletons1,
+                        sizeof(singletons1) / sizeof(*singletons1),
+                        singletons1_lower, normal1, sizeof(normal1));
+  }
+  if (0x2a6de <= cp && cp < 0x2a700) return false;
+  if (0x2b735 <= cp && cp < 0x2b740) return false;
+  if (0x2b81e <= cp && cp < 0x2b820) return false;
+  if (0x2cea2 <= cp && cp < 0x2ceb0) return false;
+  if (0x2ebe1 <= cp && cp < 0x2f800) return false;
+  if (0x2fa1e <= cp && cp < 0x30000) return false;
+  if (0x3134b <= cp && cp < 0xe0100) return false;
+  if (0xe01f0 <= cp && cp < 0x110000) return false;
+  return cp < 0x110000;
+}
+
+}  // namespace detail
+
 FMT_END_NAMESPACE
 
 #endif  // FMT_FORMAT_INL_H_
diff --git a/src/fmt/format.h b/src/fmt/format.h
index ee69651ca5..0bd2fdb182 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -1,33 +1,33 @@
 /*
- Formatting library for C++
+  Formatting library for C++
 
- Copyright (c) 2012 - present, Victor Zverovich
+  Copyright (c) 2012 - present, Victor Zverovich
 
- Permission is hereby granted, free of charge, to any person obtaining
- a copy of this software and associated documentation files (the
- "Software"), to deal in the Software without restriction, including
- without limitation the rights to use, copy, modify, merge, publish,
- distribute, sublicense, and/or sell copies of the Software, and to
- permit persons to whom the Software is furnished to do so, subject to
- the following conditions:
+  Permission is hereby granted, free of charge, to any person obtaining
+  a copy of this software and associated documentation files (the
+  "Software"), to deal in the Software without restriction, including
+  without limitation the rights to use, copy, modify, merge, publish,
+  distribute, sublicense, and/or sell copies of the Software, and to
+  permit persons to whom the Software is furnished to do so, subject to
+  the following conditions:
 
- The above copyright notice and this permission notice shall be
- included in all copies or substantial portions of the Software.
+  The above copyright notice and this permission notice shall be
+  included in all copies or substantial portions of the Software.
 
- THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
- EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
- MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
- NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE
- LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
- OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
- WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+  THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
+  EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
+  MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
+  NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE
+  LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
+  OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
+  WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
 
- --- Optional exception to the license ---
+  --- Optional exception to the license ---
 
- As an exception, if, as a result of your compiling your source code, portions
- of this Software are embedded into a machine-executable object form of such
- source code, you may redistribute such embedded portions in such object form
- without including the above copyright and permission notices.
+  As an exception, if, as a result of your compiling your source code, portions
+  of this Software are embedded into a machine-executable object form of such
+  source code, you may redistribute such embedded portions in such object form
+  without including the above copyright and permission notices.
  */
 
 #ifndef FMT_FORMAT_H_
@@ -35,11 +35,11 @@
 
 #include <cmath>         // std::signbit
 #include <cstdint>       // uint32_t
+#include <cstring>       // std::memcpy
 #include <limits>        // std::numeric_limits
 #include <memory>        // std::uninitialized_copy
 #include <stdexcept>     // std::runtime_error
 #include <system_error>  // std::system_error
-#include <utility>       // std::swap
 
 #ifdef __cpp_lib_bit_cast
 #  include <bit>  // std::bitcast
@@ -71,7 +71,7 @@
 #  define FMT_NOINLINE
 #endif
 
-#if FMT_MSC_VER
+#if FMT_MSC_VERSION
 #  define FMT_MSC_DEFAULT = default
 #else
 #  define FMT_MSC_DEFAULT
@@ -79,7 +79,7 @@
 
 #ifndef FMT_THROW
 #  if FMT_EXCEPTIONS
-#    if FMT_MSC_VER || FMT_NVCC
+#    if FMT_MSC_VERSION || defined(__NVCC__)
 FMT_BEGIN_NAMESPACE
 namespace detail {
 template <typename Exception> inline void do_throw(const Exception& x) {
@@ -118,17 +118,10 @@ FMT_END_NAMESPACE
 #  endif
 #endif
 
-// Workaround broken [[deprecated]] in the Intel, PGI and NVCC compilers.
-#if FMT_ICC_VERSION || defined(__PGI) || FMT_NVCC
-#  define FMT_DEPRECATED_ALIAS
-#else
-#  define FMT_DEPRECATED_ALIAS FMT_DEPRECATED
-#endif
-
 #ifndef FMT_USE_USER_DEFINED_LITERALS
 // EDG based compilers (Intel, NVIDIA, Elbrus, etc), GCC and MSVC support UDLs.
 #  if (FMT_HAS_FEATURE(cxx_user_literals) || FMT_GCC_VERSION >= 407 || \
-       FMT_MSC_VER >= 1900) &&                                         \
+       FMT_MSC_VERSION >= 1900) &&                                     \
       (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= /* UDL feature */ 480)
 #    define FMT_USE_USER_DEFINED_LITERALS 1
 #  else
@@ -146,7 +139,7 @@ FMT_END_NAMESPACE
 
 // __builtin_clz is broken in clang with Microsoft CodeGen:
 // https://github.com/fmtlib/fmt/issues/519.
-#if !FMT_MSC_VER
+#if !FMT_MSC_VERSION
 #  if FMT_HAS_BUILTIN(__builtin_clz) || FMT_GCC_VERSION || FMT_ICC_VERSION
 #    define FMT_BUILTIN_CLZ(n) __builtin_clz(n)
 #  endif
@@ -158,22 +151,25 @@ FMT_END_NAMESPACE
 // __builtin_ctz is broken in Intel Compiler Classic on Windows:
 // https://github.com/fmtlib/fmt/issues/2510.
 #ifndef __ICL
-#  if FMT_HAS_BUILTIN(__builtin_ctz) || FMT_GCC_VERSION || FMT_ICC_VERSION
+#  if FMT_HAS_BUILTIN(__builtin_ctz) || FMT_GCC_VERSION || FMT_ICC_VERSION || \
+      defined(__NVCOMPILER)
 #    define FMT_BUILTIN_CTZ(n) __builtin_ctz(n)
 #  endif
-#  if FMT_HAS_BUILTIN(__builtin_ctzll) || FMT_GCC_VERSION || FMT_ICC_VERSION
+#  if FMT_HAS_BUILTIN(__builtin_ctzll) || FMT_GCC_VERSION || \
+      FMT_ICC_VERSION || defined(__NVCOMPILER)
 #    define FMT_BUILTIN_CTZLL(n) __builtin_ctzll(n)
 #  endif
 #endif
 
-#if FMT_MSC_VER
+#if FMT_MSC_VERSION
 #  include <intrin.h>  // _BitScanReverse[64], _BitScanForward[64], _umul128
 #endif
 
 // Some compilers masquerade as both MSVC and GCC-likes or otherwise support
 // __builtin_clz and __builtin_clzll, so only define FMT_BUILTIN_CLZ using the
 // MSVC intrinsics if the clz and clzll builtins are not available.
-#if FMT_MSC_VER && !defined(FMT_BUILTIN_CLZLL) && !defined(FMT_BUILTIN_CTZLL)
+#if FMT_MSC_VERSION && !defined(FMT_BUILTIN_CLZLL) && \
+    !defined(FMT_BUILTIN_CTZLL)
 FMT_BEGIN_NAMESPACE
 namespace detail {
 // Avoid Clang with Microsoft CodeGen's -Wunknown-pragmas warning.
@@ -243,15 +239,16 @@ inline auto ctzll(uint64_t x) -> int {
 FMT_END_NAMESPACE
 #endif
 
-#ifdef FMT_HEADER_ONLY
-#  define FMT_HEADER_ONLY_CONSTEXPR20 FMT_CONSTEXPR20
-#else
-#  define FMT_HEADER_ONLY_CONSTEXPR20
-#endif
-
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
+FMT_CONSTEXPR inline void abort_fuzzing_if(bool condition) {
+  ignore_unused(condition);
+#ifdef FMT_FUZZ
+  if (condition) throw std::runtime_error("fuzzing limit reached");
+#endif
+}
+
 template <typename Streambuf> class formatbuf : public Streambuf {
  private:
   using char_type = typename Streambuf::char_type;
@@ -284,9 +281,8 @@ template <typename Streambuf> class formatbuf : public Streambuf {
 };
 
 // Implementation of std::bit_cast for pre-C++20.
-template <typename To, typename From>
+template <typename To, typename From, FMT_ENABLE_IF(sizeof(To) == sizeof(From))>
 FMT_CONSTEXPR20 auto bit_cast(const From& from) -> To {
-  static_assert(sizeof(To) == sizeof(From), "size mismatch");
 #ifdef __cpp_lib_bit_cast
   if (is_constant_evaluated()) return std::bit_cast<To>(from);
 #endif
@@ -310,29 +306,115 @@ inline auto is_big_endian() -> bool {
 #endif
 }
 
-// A fallback implementation of uintptr_t for systems that lack it.
-struct fallback_uintptr {
-  unsigned char value[sizeof(void*)];
+class uint128_fallback {
+ private:
+  uint64_t lo_, hi_;
 
-  fallback_uintptr() = default;
-  explicit fallback_uintptr(const void* p) {
-    *this = bit_cast<fallback_uintptr>(p);
-    if (const_check(is_big_endian())) {
-      for (size_t i = 0, j = sizeof(void*) - 1; i < j; ++i, --j)
-        std::swap(value[i], value[j]);
+  friend uint128_fallback umul128(uint64_t x, uint64_t y) noexcept;
+
+ public:
+  constexpr uint128_fallback(uint64_t hi, uint64_t lo) : lo_(lo), hi_(hi) {}
+  constexpr uint128_fallback(uint64_t value = 0) : lo_(value), hi_(0) {}
+
+  constexpr uint64_t high() const noexcept { return hi_; }
+  constexpr uint64_t low() const noexcept { return lo_; }
+
+  template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
+  constexpr explicit operator T() const {
+    return static_cast<T>(lo_);
+  }
+
+  friend constexpr auto operator==(const uint128_fallback& lhs,
+                                   const uint128_fallback& rhs) -> bool {
+    return lhs.hi_ == rhs.hi_ && lhs.lo_ == rhs.lo_;
+  }
+  friend constexpr auto operator!=(const uint128_fallback& lhs,
+                                   const uint128_fallback& rhs) -> bool {
+    return !(lhs == rhs);
+  }
+  friend constexpr auto operator>(const uint128_fallback& lhs,
+                                  const uint128_fallback& rhs) -> bool {
+    return lhs.hi_ != rhs.hi_ ? lhs.hi_ > rhs.hi_ : lhs.lo_ > rhs.lo_;
+  }
+  friend constexpr auto operator|(const uint128_fallback& lhs,
+                                  const uint128_fallback& rhs)
+      -> uint128_fallback {
+    return {lhs.hi_ | rhs.hi_, lhs.lo_ | rhs.lo_};
+  }
+  friend constexpr auto operator&(const uint128_fallback& lhs,
+                                  const uint128_fallback& rhs)
+      -> uint128_fallback {
+    return {lhs.hi_ & rhs.hi_, lhs.lo_ & rhs.lo_};
+  }
+  friend auto operator+(const uint128_fallback& lhs,
+                        const uint128_fallback& rhs) -> uint128_fallback {
+    auto result = uint128_fallback(lhs);
+    result += rhs;
+    return result;
+  }
+  friend auto operator*(const uint128_fallback& lhs, uint32_t rhs)
+      -> uint128_fallback {
+    FMT_ASSERT(lhs.hi_ == 0, "");
+    uint64_t hi = (lhs.lo_ >> 32) * rhs;
+    uint64_t lo = (lhs.lo_ & ~uint32_t()) * rhs;
+    uint64_t new_lo = (hi << 32) + lo;
+    return {(hi >> 32) + (new_lo < lo ? 1 : 0), new_lo};
+  }
+  friend auto operator-(const uint128_fallback& lhs, uint64_t rhs)
+      -> uint128_fallback {
+    return {lhs.hi_ - (lhs.lo_ < rhs ? 1 : 0), lhs.lo_ - rhs};
+  }
+  FMT_CONSTEXPR auto operator>>(int shift) const -> uint128_fallback {
+    if (shift == 64) return {0, hi_};
+    return {hi_ >> shift, (hi_ << (64 - shift)) | (lo_ >> shift)};
+  }
+  FMT_CONSTEXPR auto operator<<(int shift) const -> uint128_fallback {
+    if (shift == 64) return {lo_, 0};
+    return {hi_ << shift | (lo_ >> (64 - shift)), (lo_ << shift)};
+  }
+  FMT_CONSTEXPR auto operator>>=(int shift) -> uint128_fallback& {
+    return *this = *this >> shift;
+  }
+  FMT_CONSTEXPR void operator+=(uint128_fallback n) {
+    uint64_t new_lo = lo_ + n.lo_;
+    uint64_t new_hi = hi_ + n.hi_ + (new_lo < lo_ ? 1 : 0);
+    FMT_ASSERT(new_hi >= hi_, "");
+    lo_ = new_lo;
+    hi_ = new_hi;
+  }
+
+  FMT_CONSTEXPR20 uint128_fallback& operator+=(uint64_t n) noexcept {
+    if (is_constant_evaluated()) {
+      lo_ += n;
+      hi_ += (lo_ < n ? 1 : 0);
+      return *this;
     }
+#if FMT_HAS_BUILTIN(__builtin_addcll)
+    unsigned long long carry;
+    lo_ = __builtin_addcll(lo_, n, 0, &carry);
+    hi_ += carry;
+#elif FMT_HAS_BUILTIN(__builtin_ia32_addcarryx_u64)
+    unsigned long long result;
+    auto carry = __builtin_ia32_addcarryx_u64(0, lo_, n, &result);
+    lo_ = result;
+    hi_ += carry;
+#elif defined(_MSC_VER) && defined(_M_X64)
+    auto carry = _addcarry_u64(0, lo_, n, &lo_);
+    _addcarry_u64(carry, hi_, 0, &hi_);
+#else
+    lo_ += n;
+    hi_ += (lo_ < n ? 1 : 0);
+#endif
+    return *this;
   }
 };
+
+using uint128_t = conditional_t<FMT_USE_INT128, uint128_opt, uint128_fallback>;
+
 #ifdef UINTPTR_MAX
 using uintptr_t = ::uintptr_t;
-inline auto to_uintptr(const void* p) -> uintptr_t {
-  return bit_cast<uintptr_t>(p);
-}
 #else
-using uintptr_t = fallback_uintptr;
-inline auto to_uintptr(const void* p) -> fallback_uintptr {
-  return fallback_uintptr(p);
-}
+using uintptr_t = uint128_t;
 #endif
 
 // Returns the largest possible value for type T. Same as
@@ -344,16 +426,31 @@ template <typename T> constexpr auto num_bits() -> int {
   return std::numeric_limits<T>::digits;
 }
 // std::numeric_limits<T>::digits may return 0 for 128-bit ints.
-template <> constexpr auto num_bits<int128_t>() -> int { return 128; }
+template <> constexpr auto num_bits<int128_opt>() -> int { return 128; }
 template <> constexpr auto num_bits<uint128_t>() -> int { return 128; }
-template <> constexpr auto num_bits<fallback_uintptr>() -> int {
-  return static_cast<int>(sizeof(void*) *
-                          std::numeric_limits<unsigned char>::digits);
+
+// A heterogeneous bit_cast used for converting 96-bit long double to uint128_t
+// and 128-bit pointers to uint128_fallback.
+template <typename To, typename From, FMT_ENABLE_IF(sizeof(To) > sizeof(From))>
+inline auto bit_cast(const From& from) -> To {
+  constexpr auto size = static_cast<int>(sizeof(From) / sizeof(unsigned));
+  struct data_t {
+    unsigned value[static_cast<unsigned>(size)];
+  } data = bit_cast<data_t>(from);
+  auto result = To();
+  if (const_check(is_big_endian())) {
+    for (int i = 0; i < size; ++i)
+      result = (result << num_bits<unsigned>()) | data.value[i];
+  } else {
+    for (int i = size - 1; i >= 0; --i)
+      result = (result << num_bits<unsigned>()) | data.value[i];
+  }
+  return result;
 }
 
 FMT_INLINE void assume(bool condition) {
   (void)condition;
-#if FMT_HAS_BUILTIN(__builtin_assume)
+#if FMT_HAS_BUILTIN(__builtin_assume) && !FMT_ICC_VERSION
   __builtin_assume(condition);
 #endif
 }
@@ -595,8 +692,8 @@ FMT_CONSTEXPR inline size_t compute_width(string_view s) {
 }
 
 inline auto compute_width(basic_string_view<char8_type> s) -> size_t {
-  return compute_width(basic_string_view<char>(
-      reinterpret_cast<const char*>(s.data()), s.size()));
+  return compute_width(
+      string_view(reinterpret_cast<const char*>(s.data()), s.size()));
 }
 
 template <typename Char>
@@ -606,9 +703,8 @@ inline auto code_point_index(basic_string_view<Char> s, size_t n) -> size_t {
 }
 
 // Calculates the index of the nth code point in a UTF-8 string.
-inline auto code_point_index(basic_string_view<char8_type> s, size_t n)
-    -> size_t {
-  const char8_type* data = s.data();
+inline auto code_point_index(string_view s, size_t n) -> size_t {
+  const char* data = s.data();
   size_t num_code_points = 0;
   for (size_t i = 0, size = s.size(); i != size; ++i) {
     if ((data[i] & 0xc0) != 0x80 && ++num_code_points > n) return i;
@@ -616,11 +712,38 @@ inline auto code_point_index(basic_string_view<char8_type> s, size_t n)
   return s.size();
 }
 
+inline auto code_point_index(basic_string_view<char8_type> s, size_t n)
+    -> size_t {
+  return code_point_index(
+      string_view(reinterpret_cast<const char*>(s.data()), s.size()), n);
+}
+
+#ifndef FMT_USE_FLOAT128
+#  ifdef __SIZEOF_FLOAT128__
+#    define FMT_USE_FLOAT128 1
+#  else
+#    define FMT_USE_FLOAT128 0
+#  endif
+#endif
+#if FMT_USE_FLOAT128
+using float128 = __float128;
+#else
+using float128 = void;
+#endif
+template <typename T> using is_float128 = std::is_same<T, float128>;
+
+template <typename T>
+using is_floating_point =
+    bool_constant<std::is_floating_point<T>::value || is_float128<T>::value>;
+
 template <typename T, bool = std::is_floating_point<T>::value>
 struct is_fast_float : bool_constant<std::numeric_limits<T>::is_iec559 &&
                                      sizeof(T) <= sizeof(double)> {};
 template <typename T> struct is_fast_float<T, false> : std::false_type {};
 
+template <typename T>
+using is_double_double = bool_constant<std::numeric_limits<T>::digits == 106>;
+
 #ifndef FMT_USE_FULL_CACHE_DRAGONBOX
 #  define FMT_USE_FULL_CACHE_DRAGONBOX 0
 #endif
@@ -698,9 +821,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
       const Allocator& alloc = Allocator())
       : alloc_(alloc) {
     this->set(store_, SIZE);
-    if (detail::is_constant_evaluated()) {
-      detail::fill_n(store_, SIZE, T{});
-    }
+    if (detail::is_constant_evaluated()) detail::fill_n(store_, SIZE, T());
   }
   FMT_CONSTEXPR20 ~basic_memory_buffer() { deallocate(); }
 
@@ -712,18 +833,14 @@ class basic_memory_buffer final : public detail::buffer<T> {
     size_t size = other.size(), capacity = other.capacity();
     if (data == other.store_) {
       this->set(store_, capacity);
-      if (detail::is_constant_evaluated()) {
-        detail::copy_str<T>(other.store_, other.store_ + size,
-                            detail::make_checked(store_, capacity));
-      } else {
-        std::uninitialized_copy(other.store_, other.store_ + size,
-                                detail::make_checked(store_, capacity));
-      }
+      detail::copy_str<T>(other.store_, other.store_ + size,
+                          detail::make_checked(store_, capacity));
     } else {
       this->set(data, capacity);
       // Set pointer to the inline array so that delete is not called
       // when deallocating.
       other.set(other.store_, 0);
+      other.clear();
     }
     this->resize(size);
   }
@@ -735,8 +852,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
     of the other object to it.
     \endrst
    */
-  FMT_CONSTEXPR20 basic_memory_buffer(basic_memory_buffer&& other)
-      FMT_NOEXCEPT {
+  FMT_CONSTEXPR20 basic_memory_buffer(basic_memory_buffer&& other) noexcept {
     move(other);
   }
 
@@ -745,8 +861,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
     Moves the content of the other ``basic_memory_buffer`` object to this one.
     \endrst
    */
-  auto operator=(basic_memory_buffer&& other) FMT_NOEXCEPT
-      -> basic_memory_buffer& {
+  auto operator=(basic_memory_buffer&& other) noexcept -> basic_memory_buffer& {
     FMT_ASSERT(this != &other, "");
     deallocate();
     move(other);
@@ -776,9 +891,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
 template <typename T, size_t SIZE, typename Allocator>
 FMT_CONSTEXPR20 void basic_memory_buffer<T, SIZE, Allocator>::grow(
     size_t size) {
-#ifdef FMT_FUZZ
-  if (size > 5000) throw std::runtime_error("fuzz mode - won't grow that much");
-#endif
+  detail::abort_fuzzing_if(size > 5000);
   const size_t max_size = std::allocator_traits<Allocator>::max_size(alloc_);
   size_t old_capacity = this->capacity();
   size_t new_capacity = old_capacity + old_capacity / 2;
@@ -820,39 +933,17 @@ class FMT_API format_error : public std::runtime_error {
   format_error& operator=(const format_error&) = default;
   format_error(format_error&&) = default;
   format_error& operator=(format_error&&) = default;
-  ~format_error() FMT_NOEXCEPT override FMT_MSC_DEFAULT;
+  ~format_error() noexcept override FMT_MSC_DEFAULT;
 };
 
-/**
-  \rst
-  Constructs a `~fmt::format_arg_store` object that contains references
-  to arguments and can be implicitly converted to `~fmt::format_args`.
-  If ``fmt`` is a compile-time string then `make_args_checked` checks
-  its validity at compile time.
-  \endrst
- */
-template <typename... Args, typename S, typename Char = char_t<S>>
-FMT_INLINE auto make_args_checked(const S& fmt,
-                                  const remove_reference_t<Args>&... args)
-    -> format_arg_store<buffer_context<Char>, remove_reference_t<Args>...> {
-  static_assert(
-      detail::count<(
-              std::is_base_of<detail::view, remove_reference_t<Args>>::value &&
-              std::is_reference<Args>::value)...>() == 0,
-      "passing views as lvalues is disallowed");
-  detail::check_format_string<Args...>(fmt);
-  return {args...};
-}
-
-// compile-time support
 namespace detail_exported {
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename Char, size_t N> struct fixed_string {
   constexpr fixed_string(const Char (&str)[N]) {
     detail::copy_str<Char, const Char*, Char*>(static_cast<const Char*>(str),
                                                str + N, data);
   }
-  Char data[N]{};
+  Char data[N] = {};
 };
 #endif
 
@@ -874,30 +965,31 @@ constexpr auto compile_string_to_view(detail::std_string_view<Char> s)
 FMT_BEGIN_DETAIL_NAMESPACE
 
 template <typename T> struct is_integral : std::is_integral<T> {};
-template <> struct is_integral<int128_t> : std::true_type {};
+template <> struct is_integral<int128_opt> : std::true_type {};
 template <> struct is_integral<uint128_t> : std::true_type {};
 
 template <typename T>
 using is_signed =
     std::integral_constant<bool, std::numeric_limits<T>::is_signed ||
-                                     std::is_same<T, int128_t>::value>;
+                                     std::is_same<T, int128_opt>::value>;
 
 // Returns true if value is negative, false otherwise.
 // Same as `value < 0` but doesn't produce warnings if T is an unsigned type.
 template <typename T, FMT_ENABLE_IF(is_signed<T>::value)>
-FMT_CONSTEXPR auto is_negative(T value) -> bool {
+constexpr auto is_negative(T value) -> bool {
   return value < 0;
 }
 template <typename T, FMT_ENABLE_IF(!is_signed<T>::value)>
-FMT_CONSTEXPR auto is_negative(T) -> bool {
+constexpr auto is_negative(T) -> bool {
   return false;
 }
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
-FMT_CONSTEXPR auto is_supported_floating_point(T) -> uint16_t {
-  return (std::is_same<T, float>::value && FMT_USE_FLOAT) ||
-         (std::is_same<T, double>::value && FMT_USE_DOUBLE) ||
-         (std::is_same<T, long double>::value && FMT_USE_LONG_DOUBLE);
+template <typename T>
+FMT_CONSTEXPR auto is_supported_floating_point(T) -> bool {
+  if (std::is_same<T, float>()) return FMT_USE_FLOAT;
+  if (std::is_same<T, double>()) return FMT_USE_DOUBLE;
+  if (std::is_same<T, long double>()) return FMT_USE_LONG_DOUBLE;
+  return true;
 }
 
 // Smallest of uint32_t, uint64_t, uint128_t that is large enough to
@@ -948,7 +1040,7 @@ template <typename T> FMT_CONSTEXPR auto count_digits_fallback(T n) -> int {
   }
 }
 #if FMT_USE_INT128
-FMT_CONSTEXPR inline auto count_digits(uint128_t n) -> int {
+FMT_CONSTEXPR inline auto count_digits(uint128_opt n) -> int {
   return count_digits_fallback(n);
 }
 #endif
@@ -989,7 +1081,7 @@ FMT_CONSTEXPR20 inline auto count_digits(uint64_t n) -> int {
 template <int BITS, typename UInt>
 FMT_CONSTEXPR auto count_digits(UInt n) -> int {
 #ifdef FMT_BUILTIN_CLZ
-  if (num_bits<UInt>() == 32)
+  if (!is_constant_evaluated() && num_bits<UInt>() == 32)
     return (FMT_BUILTIN_CLZ(static_cast<uint32_t>(n) | 1) ^ 31) / BITS + 1;
 #endif
   // Lambda avoids unreachable code warnings from NVHPC.
@@ -1002,8 +1094,6 @@ FMT_CONSTEXPR auto count_digits(UInt n) -> int {
   }(n);
 }
 
-template <> auto count_digits<4>(detail::fallback_uintptr n) -> int;
-
 #ifdef FMT_BUILTIN_CLZ
 // It is a separate function rather than a part of count_digits to workaround
 // the lack of static constexpr in constexpr functions.
@@ -1039,15 +1129,11 @@ FMT_CONSTEXPR20 inline auto count_digits(uint32_t n) -> int {
   return count_digits_fallback(n);
 }
 
-template <typename Int> constexpr auto digits10() FMT_NOEXCEPT -> int {
+template <typename Int> constexpr auto digits10() noexcept -> int {
   return std::numeric_limits<Int>::digits10;
 }
-template <> constexpr auto digits10<int128_t>() FMT_NOEXCEPT -> int {
-  return 38;
-}
-template <> constexpr auto digits10<uint128_t>() FMT_NOEXCEPT -> int {
-  return 38;
-}
+template <> constexpr auto digits10<int128_opt>() noexcept -> int { return 38; }
+template <> constexpr auto digits10<uint128_t>() noexcept -> int { return 38; }
 
 template <typename Char> struct thousands_sep_result {
   std::string grouping;
@@ -1142,35 +1228,13 @@ FMT_CONSTEXPR auto format_uint(Char* buffer, UInt value, int num_digits,
   Char* end = buffer;
   do {
     const char* digits = upper ? "0123456789ABCDEF" : "0123456789abcdef";
-    unsigned digit = (value & ((1 << BASE_BITS) - 1));
+    unsigned digit = static_cast<unsigned>(value & ((1 << BASE_BITS) - 1));
     *--buffer = static_cast<Char>(BASE_BITS < 4 ? static_cast<char>('0' + digit)
                                                 : digits[digit]);
   } while ((value >>= BASE_BITS) != 0);
   return end;
 }
 
-template <unsigned BASE_BITS, typename Char>
-auto format_uint(Char* buffer, detail::fallback_uintptr n, int num_digits,
-                 bool = false) -> Char* {
-  auto char_digits = std::numeric_limits<unsigned char>::digits / 4;
-  int start = (num_digits + char_digits - 1) / char_digits - 1;
-  if (int start_digits = num_digits % char_digits) {
-    unsigned value = n.value[start--];
-    buffer = format_uint<BASE_BITS>(buffer, value, start_digits);
-  }
-  for (; start >= 0; --start) {
-    unsigned value = n.value[start];
-    buffer += char_digits;
-    auto p = buffer;
-    for (int i = 0; i < char_digits; ++i) {
-      unsigned digit = (value & ((1 << BASE_BITS) - 1));
-      *--p = static_cast<Char>("0123456789abcdef"[digit]);
-      value >>= BASE_BITS;
-    }
-  }
-  return buffer;
-}
-
 template <unsigned BASE_BITS, typename Char, typename It, typename UInt>
 inline auto format_uint(It out, UInt value, int num_digits, bool upper = false)
     -> It {
@@ -1200,58 +1264,49 @@ class utf8_to_utf16 {
 namespace dragonbox {
 
 // Type-specific information that Dragonbox uses.
-template <class T> struct float_info;
+template <typename T, typename Enable = void> struct float_info;
 
 template <> struct float_info<float> {
   using carrier_uint = uint32_t;
-  static const int significand_bits = 23;
   static const int exponent_bits = 8;
-  static const int min_exponent = -126;
-  static const int max_exponent = 127;
-  static const int exponent_bias = -127;
-  static const int decimal_digits = 9;
   static const int kappa = 1;
   static const int big_divisor = 100;
   static const int small_divisor = 10;
   static const int min_k = -31;
   static const int max_k = 46;
-  static const int cache_bits = 64;
   static const int divisibility_check_by_5_threshold = 39;
   static const int case_fc_pm_half_lower_threshold = -1;
-  static const int case_fc_pm_half_upper_threshold = 6;
-  static const int case_fc_lower_threshold = -2;
-  static const int case_fc_upper_threshold = 6;
-  static const int case_shorter_interval_left_endpoint_lower_threshold = 2;
-  static const int case_shorter_interval_left_endpoint_upper_threshold = 3;
   static const int shorter_interval_tie_lower_threshold = -35;
   static const int shorter_interval_tie_upper_threshold = -35;
-  static const int max_trailing_zeros = 7;
 };
 
 template <> struct float_info<double> {
   using carrier_uint = uint64_t;
-  static const int significand_bits = 52;
   static const int exponent_bits = 11;
-  static const int min_exponent = -1022;
-  static const int max_exponent = 1023;
-  static const int exponent_bias = -1023;
-  static const int decimal_digits = 17;
   static const int kappa = 2;
   static const int big_divisor = 1000;
   static const int small_divisor = 100;
   static const int min_k = -292;
   static const int max_k = 326;
-  static const int cache_bits = 128;
   static const int divisibility_check_by_5_threshold = 86;
   static const int case_fc_pm_half_lower_threshold = -2;
-  static const int case_fc_pm_half_upper_threshold = 9;
-  static const int case_fc_lower_threshold = -4;
-  static const int case_fc_upper_threshold = 9;
-  static const int case_shorter_interval_left_endpoint_lower_threshold = 2;
-  static const int case_shorter_interval_left_endpoint_upper_threshold = 3;
   static const int shorter_interval_tie_lower_threshold = -77;
   static const int shorter_interval_tie_upper_threshold = -77;
-  static const int max_trailing_zeros = 16;
+};
+
+// An 80- or 128-bit floating point number.
+template <typename T>
+struct float_info<T, enable_if_t<std::numeric_limits<T>::digits == 64 ||
+                                 std::numeric_limits<T>::digits == 113 ||
+                                 is_float128<T>::value>> {
+  using carrier_uint = detail::uint128_t;
+  static const int exponent_bits = 15;
+};
+
+// A double-double floating point number.
+template <typename T>
+struct float_info<T, enable_if_t<is_double_double<T>::value>> {
+  using carrier_uint = detail::uint128_t;
 };
 
 template <typename T> struct decimal_fp {
@@ -1260,16 +1315,35 @@ template <typename T> struct decimal_fp {
   int exponent;
 };
 
-template <typename T>
-FMT_API auto to_decimal(T x) FMT_NOEXCEPT -> decimal_fp<T>;
+template <typename T> FMT_API auto to_decimal(T x) noexcept -> decimal_fp<T>;
 }  // namespace dragonbox
 
-template <typename T>
+// Returns true iff Float has the implicit bit which is not stored.
+template <typename Float> constexpr bool has_implicit_bit() {
+  // An 80-bit FP number has a 64-bit significand an no implicit bit.
+  return std::numeric_limits<Float>::digits != 64;
+}
+
+// Returns the number of significand bits stored in Float. The implicit bit is
+// not counted since it is not stored.
+template <typename Float> constexpr int num_significand_bits() {
+  // std::numeric_limits may not support __float128.
+  return is_float128<Float>() ? 112
+                              : (std::numeric_limits<Float>::digits -
+                                 (has_implicit_bit<Float>() ? 1 : 0));
+}
+
+template <typename Float>
 constexpr auto exponent_mask() ->
-    typename dragonbox::float_info<T>::carrier_uint {
-  using uint = typename dragonbox::float_info<T>::carrier_uint;
-  return ((uint(1) << dragonbox::float_info<T>::exponent_bits) - 1)
-         << dragonbox::float_info<T>::significand_bits;
+    typename dragonbox::float_info<Float>::carrier_uint {
+  using uint = typename dragonbox::float_info<Float>::carrier_uint;
+  return ((uint(1) << dragonbox::float_info<Float>::exponent_bits) - 1)
+         << num_significand_bits<Float>();
+}
+template <typename Float> constexpr auto exponent_bias() -> int {
+  // std::numeric_limits may not support __float128.
+  return is_float128<Float>() ? 16383
+                              : std::numeric_limits<Float>::max_exponent - 1;
 }
 
 // Writes the exponent exp in the form "[+-]d{2,3}" to buffer.
@@ -1294,21 +1368,248 @@ FMT_CONSTEXPR auto write_exponent(int exp, It it) -> It {
   return it;
 }
 
-template <typename T>
-FMT_HEADER_ONLY_CONSTEXPR20 auto format_float(T value, int precision,
-                                              float_specs specs,
-                                              buffer<char>& buf) -> int;
+// A floating-point number f * pow(2, e) where F is an unsigned type.
+template <typename F> struct basic_fp {
+  F f;
+  int e;
 
-// Formats a floating-point number with snprintf.
-template <typename T>
-auto snprintf_float(T value, int precision, float_specs specs,
-                    buffer<char>& buf) -> int;
+  static constexpr const int num_significand_bits =
+      static_cast<int>(sizeof(F) * num_bits<unsigned char>());
 
-template <typename T> constexpr auto promote_float(T value) -> T {
+  constexpr basic_fp() : f(0), e(0) {}
+  constexpr basic_fp(uint64_t f_val, int e_val) : f(f_val), e(e_val) {}
+
+  // Constructs fp from an IEEE754 floating-point number.
+  template <typename Float> FMT_CONSTEXPR basic_fp(Float n) { assign(n); }
+
+  // Assigns n to this and return true iff predecessor is closer than successor.
+  template <typename Float, FMT_ENABLE_IF(!is_double_double<Float>::value)>
+  FMT_CONSTEXPR auto assign(Float n) -> bool {
+    static_assert(std::numeric_limits<Float>::digits <= 113, "unsupported FP");
+    // Assume Float is in the format [sign][exponent][significand].
+    using carrier_uint = typename dragonbox::float_info<Float>::carrier_uint;
+    const auto num_float_significand_bits =
+        detail::num_significand_bits<Float>();
+    const auto implicit_bit = carrier_uint(1) << num_float_significand_bits;
+    const auto significand_mask = implicit_bit - 1;
+    auto u = bit_cast<carrier_uint>(n);
+    f = static_cast<F>(u & significand_mask);
+    auto biased_e = static_cast<int>((u & exponent_mask<Float>()) >>
+                                     num_float_significand_bits);
+    // The predecessor is closer if n is a normalized power of 2 (f == 0)
+    // other than the smallest normalized number (biased_e > 1).
+    auto is_predecessor_closer = f == 0 && biased_e > 1;
+    if (biased_e == 0)
+      biased_e = 1;  // Subnormals use biased exponent 1 (min exponent).
+    else if (has_implicit_bit<Float>())
+      f += static_cast<F>(implicit_bit);
+    e = biased_e - exponent_bias<Float>() - num_float_significand_bits;
+    if (!has_implicit_bit<Float>()) ++e;
+    return is_predecessor_closer;
+  }
+
+  template <typename Float, FMT_ENABLE_IF(is_double_double<Float>::value)>
+  FMT_CONSTEXPR auto assign(Float n) -> bool {
+    static_assert(std::numeric_limits<double>::is_iec559, "unsupported FP");
+    return assign(static_cast<double>(n));
+  }
+};
+
+using fp = basic_fp<unsigned long long>;
+
+// Normalizes the value converted from double and multiplied by (1 << SHIFT).
+template <int SHIFT = 0, typename F>
+FMT_CONSTEXPR basic_fp<F> normalize(basic_fp<F> value) {
+  // Handle subnormals.
+  const auto implicit_bit = F(1) << num_significand_bits<double>();
+  const auto shifted_implicit_bit = implicit_bit << SHIFT;
+  while ((value.f & shifted_implicit_bit) == 0) {
+    value.f <<= 1;
+    --value.e;
+  }
+  // Subtract 1 to account for hidden bit.
+  const auto offset = basic_fp<F>::num_significand_bits -
+                      num_significand_bits<double>() - SHIFT - 1;
+  value.f <<= offset;
+  value.e -= offset;
   return value;
 }
-constexpr auto promote_float(float value) -> double {
-  return static_cast<double>(value);
+
+// Computes lhs * rhs / pow(2, 64) rounded to nearest with half-up tie breaking.
+FMT_CONSTEXPR inline uint64_t multiply(uint64_t lhs, uint64_t rhs) {
+#if FMT_USE_INT128
+  auto product = static_cast<__uint128_t>(lhs) * rhs;
+  auto f = static_cast<uint64_t>(product >> 64);
+  return (static_cast<uint64_t>(product) & (1ULL << 63)) != 0 ? f + 1 : f;
+#else
+  // Multiply 32-bit parts of significands.
+  uint64_t mask = (1ULL << 32) - 1;
+  uint64_t a = lhs >> 32, b = lhs & mask;
+  uint64_t c = rhs >> 32, d = rhs & mask;
+  uint64_t ac = a * c, bc = b * c, ad = a * d, bd = b * d;
+  // Compute mid 64-bit of result and round.
+  uint64_t mid = (bd >> 32) + (ad & mask) + (bc & mask) + (1U << 31);
+  return ac + (ad >> 32) + (bc >> 32) + (mid >> 32);
+#endif
+}
+
+FMT_CONSTEXPR inline fp operator*(fp x, fp y) {
+  return {multiply(x.f, y.f), x.e + y.e + 64};
+}
+
+template <typename T = void> struct basic_data {
+  // Normalized 64-bit significands of pow(10, k), for k = -348, -340, ..., 340.
+  // These are generated by support/compute-powers.py.
+  static constexpr uint64_t pow10_significands[87] = {
+      0xfa8fd5a0081c0288, 0xbaaee17fa23ebf76, 0x8b16fb203055ac76,
+      0xcf42894a5dce35ea, 0x9a6bb0aa55653b2d, 0xe61acf033d1a45df,
+      0xab70fe17c79ac6ca, 0xff77b1fcbebcdc4f, 0xbe5691ef416bd60c,
+      0x8dd01fad907ffc3c, 0xd3515c2831559a83, 0x9d71ac8fada6c9b5,
+      0xea9c227723ee8bcb, 0xaecc49914078536d, 0x823c12795db6ce57,
+      0xc21094364dfb5637, 0x9096ea6f3848984f, 0xd77485cb25823ac7,
+      0xa086cfcd97bf97f4, 0xef340a98172aace5, 0xb23867fb2a35b28e,
+      0x84c8d4dfd2c63f3b, 0xc5dd44271ad3cdba, 0x936b9fcebb25c996,
+      0xdbac6c247d62a584, 0xa3ab66580d5fdaf6, 0xf3e2f893dec3f126,
+      0xb5b5ada8aaff80b8, 0x87625f056c7c4a8b, 0xc9bcff6034c13053,
+      0x964e858c91ba2655, 0xdff9772470297ebd, 0xa6dfbd9fb8e5b88f,
+      0xf8a95fcf88747d94, 0xb94470938fa89bcf, 0x8a08f0f8bf0f156b,
+      0xcdb02555653131b6, 0x993fe2c6d07b7fac, 0xe45c10c42a2b3b06,
+      0xaa242499697392d3, 0xfd87b5f28300ca0e, 0xbce5086492111aeb,
+      0x8cbccc096f5088cc, 0xd1b71758e219652c, 0x9c40000000000000,
+      0xe8d4a51000000000, 0xad78ebc5ac620000, 0x813f3978f8940984,
+      0xc097ce7bc90715b3, 0x8f7e32ce7bea5c70, 0xd5d238a4abe98068,
+      0x9f4f2726179a2245, 0xed63a231d4c4fb27, 0xb0de65388cc8ada8,
+      0x83c7088e1aab65db, 0xc45d1df942711d9a, 0x924d692ca61be758,
+      0xda01ee641a708dea, 0xa26da3999aef774a, 0xf209787bb47d6b85,
+      0xb454e4a179dd1877, 0x865b86925b9bc5c2, 0xc83553c5c8965d3d,
+      0x952ab45cfa97a0b3, 0xde469fbd99a05fe3, 0xa59bc234db398c25,
+      0xf6c69a72a3989f5c, 0xb7dcbf5354e9bece, 0x88fcf317f22241e2,
+      0xcc20ce9bd35c78a5, 0x98165af37b2153df, 0xe2a0b5dc971f303a,
+      0xa8d9d1535ce3b396, 0xfb9b7cd9a4a7443c, 0xbb764c4ca7a44410,
+      0x8bab8eefb6409c1a, 0xd01fef10a657842c, 0x9b10a4e5e9913129,
+      0xe7109bfba19c0c9d, 0xac2820d9623bf429, 0x80444b5e7aa7cf85,
+      0xbf21e44003acdd2d, 0x8e679c2f5e44ff8f, 0xd433179d9c8cb841,
+      0x9e19db92b4e31ba9, 0xeb96bf6ebadf77d9, 0xaf87023b9bf0ee6b,
+  };
+
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
+#  pragma GCC diagnostic push
+#  pragma GCC diagnostic ignored "-Wnarrowing"
+#endif
+  // Binary exponents of pow(10, k), for k = -348, -340, ..., 340, corresponding
+  // to significands above.
+  static constexpr int16_t pow10_exponents[87] = {
+      -1220, -1193, -1166, -1140, -1113, -1087, -1060, -1034, -1007, -980, -954,
+      -927,  -901,  -874,  -847,  -821,  -794,  -768,  -741,  -715,  -688, -661,
+      -635,  -608,  -582,  -555,  -529,  -502,  -475,  -449,  -422,  -396, -369,
+      -343,  -316,  -289,  -263,  -236,  -210,  -183,  -157,  -130,  -103, -77,
+      -50,   -24,   3,     30,    56,    83,    109,   136,   162,   189,  216,
+      242,   269,   295,   322,   348,   375,   402,   428,   455,   481,  508,
+      534,   561,   588,   614,   641,   667,   694,   720,   747,   774,  800,
+      827,   853,   880,   907,   933,   960,   986,   1013,  1039,  1066};
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
+#  pragma GCC diagnostic pop
+#endif
+
+  static constexpr uint64_t power_of_10_64[20] = {
+      1, FMT_POWERS_OF_10(1ULL), FMT_POWERS_OF_10(1000000000ULL),
+      10000000000000000000ULL};
+};
+
+#if FMT_CPLUSPLUS < 201703L
+template <typename T> constexpr uint64_t basic_data<T>::pow10_significands[];
+template <typename T> constexpr int16_t basic_data<T>::pow10_exponents[];
+template <typename T> constexpr uint64_t basic_data<T>::power_of_10_64[];
+#endif
+
+// This is a struct rather than an alias to avoid shadowing warnings in gcc.
+struct data : basic_data<> {};
+
+// Returns a cached power of 10 `c_k = c_k.f * pow(2, c_k.e)` such that its
+// (binary) exponent satisfies `min_exponent <= c_k.e <= min_exponent + 28`.
+FMT_CONSTEXPR inline fp get_cached_power(int min_exponent,
+                                         int& pow10_exponent) {
+  const int shift = 32;
+  // log10(2) = 0x0.4d104d427de7fbcc...
+  const int64_t significand = 0x4d104d427de7fbcc;
+  int index = static_cast<int>(
+      ((min_exponent + fp::num_significand_bits - 1) * (significand >> shift) +
+       ((int64_t(1) << shift) - 1))  // ceil
+      >> 32                          // arithmetic shift
+  );
+  // Decimal exponent of the first (smallest) cached power of 10.
+  const int first_dec_exp = -348;
+  // Difference between 2 consecutive decimal exponents in cached powers of 10.
+  const int dec_exp_step = 8;
+  index = (index - first_dec_exp - 1) / dec_exp_step + 1;
+  pow10_exponent = first_dec_exp + index * dec_exp_step;
+  return {data::pow10_significands[index], data::pow10_exponents[index]};
+}
+
+#ifndef _MSC_VER
+#  define FMT_SNPRINTF snprintf
+#else
+FMT_API auto fmt_snprintf(char* buf, size_t size, const char* fmt, ...) -> int;
+#  define FMT_SNPRINTF fmt_snprintf
+#endif  // _MSC_VER
+
+// Formats a floating-point number with snprintf using the hexfloat format.
+template <typename T>
+auto snprintf_float(T value, int precision, float_specs specs,
+                    buffer<char>& buf) -> int {
+  // Buffer capacity must be non-zero, otherwise MSVC's vsnprintf_s will fail.
+  FMT_ASSERT(buf.capacity() > buf.size(), "empty buffer");
+  FMT_ASSERT(specs.format == float_format::hex, "");
+  static_assert(!std::is_same<T, float>::value, "");
+
+  // Build the format string.
+  char format[7];  // The longest format is "%#.*Le".
+  char* format_ptr = format;
+  *format_ptr++ = '%';
+  if (specs.showpoint) *format_ptr++ = '#';
+  if (precision >= 0) {
+    *format_ptr++ = '.';
+    *format_ptr++ = '*';
+  }
+  if (std::is_same<T, long double>()) *format_ptr++ = 'L';
+  *format_ptr++ = specs.upper ? 'A' : 'a';
+  *format_ptr = '\0';
+
+  // Format using snprintf.
+  auto offset = buf.size();
+  for (;;) {
+    auto begin = buf.data() + offset;
+    auto capacity = buf.capacity() - offset;
+    abort_fuzzing_if(precision > 100000);
+    // Suppress the warning about a nonliteral format string.
+    // Cannot use auto because of a bug in MinGW (#1532).
+    int (*snprintf_ptr)(char*, size_t, const char*, ...) = FMT_SNPRINTF;
+    int result = precision >= 0
+                     ? snprintf_ptr(begin, capacity, format, precision, value)
+                     : snprintf_ptr(begin, capacity, format, value);
+    if (result < 0) {
+      // The buffer will grow exponentially.
+      buf.try_reserve(buf.capacity() + 1);
+      continue;
+    }
+    auto size = to_unsigned(result);
+    // Size equal to capacity means that the last character was truncated.
+    if (size < capacity) {
+      buf.try_resize(size + offset);
+      return 0;
+    }
+    buf.try_reserve(size + offset + 1);  // Add 1 for the terminating '\0'.
+  }
+}
+
+template <typename T>
+using convert_float_result =
+    conditional_t<std::is_same<T, float>::value || sizeof(T) == sizeof(double),
+                  double, T>;
+
+template <typename T>
+constexpr auto convert_float(T value) -> convert_float_result<T> {
+  return static_cast<convert_float_result<T>>(value);
 }
 
 template <typename OutputIt, typename Char>
@@ -1377,11 +1678,172 @@ auto write_ptr(OutputIt out, UIntPtr value,
                : base_iterator(out, write(reserve(out, size)));
 }
 
+// Returns true iff the code point cp is printable.
+FMT_API auto is_printable(uint32_t cp) -> bool;
+
+inline auto needs_escape(uint32_t cp) -> bool {
+  return cp < 0x20 || cp == 0x7f || cp == '"' || cp == '\\' ||
+         !is_printable(cp);
+}
+
+template <typename Char> struct find_escape_result {
+  const Char* begin;
+  const Char* end;
+  uint32_t cp;
+};
+
+template <typename Char>
+using make_unsigned_char =
+    typename conditional_t<std::is_integral<Char>::value,
+                           std::make_unsigned<Char>,
+                           type_identity<uint32_t>>::type;
+
+template <typename Char>
+auto find_escape(const Char* begin, const Char* end)
+    -> find_escape_result<Char> {
+  for (; begin != end; ++begin) {
+    uint32_t cp = static_cast<make_unsigned_char<Char>>(*begin);
+    if (const_check(sizeof(Char) == 1) && cp >= 0x80) continue;
+    if (needs_escape(cp)) return {begin, begin + 1, cp};
+  }
+  return {begin, nullptr, 0};
+}
+
+inline auto find_escape(const char* begin, const char* end)
+    -> find_escape_result<char> {
+  if (!is_utf8()) return find_escape<char>(begin, end);
+  auto result = find_escape_result<char>{end, nullptr, 0};
+  for_each_codepoint(string_view(begin, to_unsigned(end - begin)),
+                     [&](uint32_t cp, string_view sv) {
+                       if (needs_escape(cp)) {
+                         result = {sv.begin(), sv.end(), cp};
+                         return false;
+                       }
+                       return true;
+                     });
+  return result;
+}
+
+#define FMT_STRING_IMPL(s, base, explicit)                                 \
+  [] {                                                                     \
+    /* Use the hidden visibility as a workaround for a GCC bug (#1973). */ \
+    /* Use a macro-like name to avoid shadowing warnings. */               \
+    struct FMT_GCC_VISIBILITY_HIDDEN FMT_COMPILE_STRING : base {           \
+      using char_type = fmt::remove_cvref_t<decltype(s[0])>;               \
+      FMT_MAYBE_UNUSED FMT_CONSTEXPR explicit                              \
+      operator fmt::basic_string_view<char_type>() const {                 \
+        return fmt::detail_exported::compile_string_to_view<char_type>(s); \
+      }                                                                    \
+    };                                                                     \
+    return FMT_COMPILE_STRING();                                           \
+  }()
+
+/**
+  \rst
+  Constructs a compile-time format string from a string literal *s*.
+
+  **Example**::
+
+    // A compile-time error because 'd' is an invalid specifier for strings.
+    std::string s = fmt::format(FMT_STRING("{:d}"), "foo");
+  \endrst
+ */
+#define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::detail::compile_string, )
+
+template <size_t width, typename Char, typename OutputIt>
+auto write_codepoint(OutputIt out, char prefix, uint32_t cp) -> OutputIt {
+  *out++ = static_cast<Char>('\\');
+  *out++ = static_cast<Char>(prefix);
+  Char buf[width];
+  fill_n(buf, width, static_cast<Char>('0'));
+  format_uint<4>(buf, cp, width);
+  return copy_str<Char>(buf, buf + width, out);
+}
+
+template <typename OutputIt, typename Char>
+auto write_escaped_cp(OutputIt out, const find_escape_result<Char>& escape)
+    -> OutputIt {
+  auto c = static_cast<Char>(escape.cp);
+  switch (escape.cp) {
+  case '\n':
+    *out++ = static_cast<Char>('\\');
+    c = static_cast<Char>('n');
+    break;
+  case '\r':
+    *out++ = static_cast<Char>('\\');
+    c = static_cast<Char>('r');
+    break;
+  case '\t':
+    *out++ = static_cast<Char>('\\');
+    c = static_cast<Char>('t');
+    break;
+  case '"':
+    FMT_FALLTHROUGH;
+  case '\'':
+    FMT_FALLTHROUGH;
+  case '\\':
+    *out++ = static_cast<Char>('\\');
+    break;
+  default:
+    if (is_utf8()) {
+      if (escape.cp < 0x100) {
+        return write_codepoint<2, Char>(out, 'x', escape.cp);
+      }
+      if (escape.cp < 0x10000) {
+        return write_codepoint<4, Char>(out, 'u', escape.cp);
+      }
+      if (escape.cp < 0x110000) {
+        return write_codepoint<8, Char>(out, 'U', escape.cp);
+      }
+    }
+    for (Char escape_char : basic_string_view<Char>(
+             escape.begin, to_unsigned(escape.end - escape.begin))) {
+      out = write_codepoint<2, Char>(out, 'x',
+                                     static_cast<uint32_t>(escape_char) & 0xFF);
+    }
+    return out;
+  }
+  *out++ = c;
+  return out;
+}
+
+template <typename Char, typename OutputIt>
+auto write_escaped_string(OutputIt out, basic_string_view<Char> str)
+    -> OutputIt {
+  *out++ = static_cast<Char>('"');
+  auto begin = str.begin(), end = str.end();
+  do {
+    auto escape = find_escape(begin, end);
+    out = copy_str<Char>(begin, escape.begin, out);
+    begin = escape.end;
+    if (!begin) break;
+    out = write_escaped_cp<OutputIt, Char>(out, escape);
+  } while (begin != end);
+  *out++ = static_cast<Char>('"');
+  return out;
+}
+
+template <typename Char, typename OutputIt>
+auto write_escaped_char(OutputIt out, Char v) -> OutputIt {
+  *out++ = static_cast<Char>('\'');
+  if ((needs_escape(static_cast<uint32_t>(v)) && v != static_cast<Char>('"')) ||
+      v == static_cast<Char>('\'')) {
+    out = write_escaped_cp(
+        out, find_escape_result<Char>{&v, &v + 1, static_cast<uint32_t>(v)});
+  } else {
+    *out++ = v;
+  }
+  *out++ = static_cast<Char>('\'');
+  return out;
+}
+
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write_char(OutputIt out, Char value,
                               const basic_format_specs<Char>& specs)
     -> OutputIt {
+  bool is_debug = specs.type == presentation_type::debug;
   return write_padded(out, specs, 1, [=](reserve_iterator<OutputIt> it) {
+    if (is_debug) return write_escaped_char(it, value);
     *it++ = value;
     return it;
   });
@@ -1647,6 +2109,45 @@ FMT_CONSTEXPR FMT_INLINE auto write(OutputIt out, T value,
   return write_int(out, make_write_int_arg(value, specs.sign), specs, loc);
 }
 
+// An output iterator that counts the number of objects written to it and
+// discards them.
+class counting_iterator {
+ private:
+  size_t count_;
+
+ public:
+  using iterator_category = std::output_iterator_tag;
+  using difference_type = std::ptrdiff_t;
+  using pointer = void;
+  using reference = void;
+  FMT_UNCHECKED_ITERATOR(counting_iterator);
+
+  struct value_type {
+    template <typename T> void operator=(const T&) {}
+  };
+
+  counting_iterator() : count_(0) {}
+
+  size_t count() const { return count_; }
+
+  counting_iterator& operator++() {
+    ++count_;
+    return *this;
+  }
+  counting_iterator operator++(int) {
+    auto it = *this;
+    ++*this;
+    return it;
+  }
+
+  friend counting_iterator operator+(counting_iterator it, difference_type n) {
+    it.count_ += static_cast<size_t>(n);
+    return it;
+  }
+
+  value_type operator*() const { return {}; }
+};
+
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write(OutputIt out, basic_string_view<Char> s,
                          const basic_format_specs<Char>& specs) -> OutputIt {
@@ -1654,10 +2155,17 @@ FMT_CONSTEXPR auto write(OutputIt out, basic_string_view<Char> s,
   auto size = s.size();
   if (specs.precision >= 0 && to_unsigned(specs.precision) < size)
     size = code_point_index(s, to_unsigned(specs.precision));
-  auto width =
-      specs.width != 0 ? compute_width(basic_string_view<Char>(data, size)) : 0;
+  bool is_debug = specs.type == presentation_type::debug;
+  size_t width = 0;
+  if (specs.width != 0) {
+    if (is_debug)
+      width = write_escaped_string(counting_iterator{}, s).count();
+    else
+      width = compute_width(basic_string_view<Char>(data, size));
+  }
   return write_padded(out, specs, size, width,
                       [=](reserve_iterator<OutputIt> it) {
+                        if (is_debug) return write_escaped_string(it, s);
                         return copy_str<Char>(data, data + size, it);
                       });
 }
@@ -1675,15 +2183,37 @@ FMT_CONSTEXPR auto write(OutputIt out, const Char* s,
     -> OutputIt {
   return check_cstring_type_spec(specs.type)
              ? write(out, basic_string_view<Char>(s), specs, {})
-             : write_ptr<Char>(out, to_uintptr(s), &specs);
+             : write_ptr<Char>(out, bit_cast<uintptr_t>(s), &specs);
+}
+
+template <typename Char, typename OutputIt, typename T,
+          FMT_ENABLE_IF(is_integral<T>::value &&
+                        !std::is_same<T, bool>::value &&
+                        !std::is_same<T, Char>::value)>
+FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
+  auto abs_value = static_cast<uint32_or_64_or_128_t<T>>(value);
+  bool negative = is_negative(value);
+  // Don't do -abs_value since it trips unsigned-integer-overflow sanitizer.
+  if (negative) abs_value = ~abs_value + 1;
+  int num_digits = count_digits(abs_value);
+  auto size = (negative ? 1 : 0) + static_cast<size_t>(num_digits);
+  auto it = reserve(out, size);
+  if (auto ptr = to_pointer<Char>(it, size)) {
+    if (negative) *ptr++ = static_cast<Char>('-');
+    format_decimal<Char>(ptr, abs_value, num_digits);
+    return out;
+  }
+  if (negative) *it++ = static_cast<Char>('-');
+  it = format_decimal<Char>(it, abs_value, num_digits).end;
+  return base_iterator(out, it);
 }
 
 template <typename Char, typename OutputIt>
-FMT_CONSTEXPR20 auto write_nonfinite(OutputIt out, bool isinf,
+FMT_CONSTEXPR20 auto write_nonfinite(OutputIt out, bool isnan,
                                      basic_format_specs<Char> specs,
                                      const float_specs& fspecs) -> OutputIt {
   auto str =
-      isinf ? (fspecs.upper ? "INF" : "inf") : (fspecs.upper ? "NAN" : "nan");
+      isnan ? (fspecs.upper ? "NAN" : "nan") : (fspecs.upper ? "INF" : "inf");
   constexpr size_t str_size = 3;
   auto sign = fspecs.sign;
   auto size = str_size + (sign ? 1 : 0);
@@ -1704,12 +2234,12 @@ struct big_decimal_fp {
   int exponent;
 };
 
-constexpr auto get_significand_size(const big_decimal_fp& fp) -> int {
-  return fp.significand_size;
+constexpr auto get_significand_size(const big_decimal_fp& f) -> int {
+  return f.significand_size;
 }
 template <typename T>
-inline auto get_significand_size(const dragonbox::decimal_fp<T>& fp) -> int {
-  return count_digits(fp.significand);
+inline auto get_significand_size(const dragonbox::decimal_fp<T>& f) -> int {
+  return count_digits(f.significand);
 }
 
 template <typename Char, typename OutputIt>
@@ -1747,7 +2277,7 @@ inline auto write_significand(Char* out, UInt significand, int significand_size,
   int floating_size = significand_size - integral_size;
   for (int i = floating_size / 2; i > 0; --i) {
     out -= 2;
-    copy2(out, digits2(significand % 100));
+    copy2(out, digits2(static_cast<std::size_t>(significand % 100)));
     significand /= 100;
   }
   if (floating_size % 2 != 0) {
@@ -1803,13 +2333,13 @@ FMT_CONSTEXPR20 auto write_significand(OutputIt out, T significand,
 
 template <typename OutputIt, typename DecimalFP, typename Char,
           typename Grouping = digit_grouping<Char>>
-FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& fp,
+FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
                                     const basic_format_specs<Char>& specs,
                                     float_specs fspecs, locale_ref loc)
     -> OutputIt {
-  auto significand = fp.significand;
-  int significand_size = get_significand_size(fp);
-  constexpr Char zero = static_cast<Char>('0');
+  auto significand = f.significand;
+  int significand_size = get_significand_size(f);
+  const Char zero = static_cast<Char>('0');
   auto sign = fspecs.sign;
   size_t size = to_unsigned(significand_size) + (sign ? 1 : 0);
   using iterator = reserve_iterator<OutputIt>;
@@ -1817,7 +2347,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& fp,
   Char decimal_point =
       fspecs.locale ? detail::decimal_point<Char>(loc) : static_cast<Char>('.');
 
-  int output_exp = fp.exponent + significand_size - 1;
+  int output_exp = f.exponent + significand_size - 1;
   auto use_exp_format = [=]() {
     if (fspecs.format == float_format::exp) return true;
     if (fspecs.format != float_format::general) return false;
@@ -1855,25 +2385,23 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& fp,
                            : base_iterator(out, write(reserve(out, size)));
   }
 
-  int exp = fp.exponent + significand_size;
-  if (fp.exponent >= 0) {
+  int exp = f.exponent + significand_size;
+  if (f.exponent >= 0) {
     // 1234e5 -> 123400000[.0+]
-    size += to_unsigned(fp.exponent);
+    size += to_unsigned(f.exponent);
     int num_zeros = fspecs.precision - exp;
-#ifdef FMT_FUZZ
-    if (num_zeros > 5000)
-      throw std::runtime_error("fuzz mode - avoiding excessive cpu use");
-#endif
+    abort_fuzzing_if(num_zeros > 5000);
     if (fspecs.showpoint) {
+      ++size;
       if (num_zeros <= 0 && fspecs.format != float_format::fixed) num_zeros = 1;
-      if (num_zeros > 0) size += to_unsigned(num_zeros) + 1;
+      if (num_zeros > 0) size += to_unsigned(num_zeros);
     }
     auto grouping = Grouping(loc, fspecs.locale);
-    size += to_unsigned(grouping.count_separators(significand_size));
+    size += to_unsigned(grouping.count_separators(exp));
     return write_padded<align::right>(out, specs, size, [&](iterator it) {
       if (sign) *it++ = detail::sign<Char>(sign);
       it = write_significand<Char>(it, significand, significand_size,
-                                   fp.exponent, grouping);
+                                   f.exponent, grouping);
       if (!fspecs.showpoint) return it;
       *it++ = decimal_point;
       return num_zeros > 0 ? detail::fill_n(it, num_zeros, zero) : it;
@@ -1924,63 +2452,713 @@ template <typename Char> class fallback_digit_grouping {
 };
 
 template <typename OutputIt, typename DecimalFP, typename Char>
-FMT_CONSTEXPR20 auto write_float(OutputIt out, const DecimalFP& fp,
+FMT_CONSTEXPR20 auto write_float(OutputIt out, const DecimalFP& f,
                                  const basic_format_specs<Char>& specs,
                                  float_specs fspecs, locale_ref loc)
     -> OutputIt {
   if (is_constant_evaluated()) {
     return do_write_float<OutputIt, DecimalFP, Char,
-                          fallback_digit_grouping<Char>>(out, fp, specs, fspecs,
+                          fallback_digit_grouping<Char>>(out, f, specs, fspecs,
                                                          loc);
   } else {
-    return do_write_float(out, fp, specs, fspecs, loc);
+    return do_write_float(out, f, specs, fspecs, loc);
   }
 }
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
-FMT_CONSTEXPR20 bool isinf(T value) {
-  if (is_constant_evaluated()) {
-#if defined(__cpp_if_constexpr)
-    if constexpr (std::numeric_limits<double>::is_iec559) {
-      auto bits = detail::bit_cast<uint64_t>(static_cast<double>(value));
-      constexpr auto significand_bits =
-          dragonbox::float_info<double>::significand_bits;
-      return (bits & exponent_mask<double>()) &&
-             !(bits & ((uint64_t(1) << significand_bits) - 1));
-    }
-#endif
-  }
-  return std::isinf(value);
+template <typename T> constexpr bool isnan(T value) {
+  return !(value >= value);  // std::isnan doesn't support __float128.
 }
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
+template <typename T, typename Enable = void>
+struct has_isfinite : std::false_type {};
+
+template <typename T>
+struct has_isfinite<T, enable_if_t<sizeof(std::isfinite(T())) != 0>>
+    : std::true_type {};
+
+template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value&&
+                                        has_isfinite<T>::value)>
 FMT_CONSTEXPR20 bool isfinite(T value) {
-  if (is_constant_evaluated()) {
-#if defined(__cpp_if_constexpr)
-    if constexpr (std::numeric_limits<double>::is_iec559) {
-      auto bits = detail::bit_cast<uint64_t>(static_cast<double>(value));
-      return (bits & exponent_mask<double>()) != exponent_mask<double>();
-    }
-#endif
-  }
+  constexpr T inf = T(std::numeric_limits<double>::infinity());
+  if (is_constant_evaluated())
+    return !detail::isnan(value) && value != inf && value != -inf;
   return std::isfinite(value);
 }
+template <typename T, FMT_ENABLE_IF(!has_isfinite<T>::value)>
+FMT_CONSTEXPR bool isfinite(T value) {
+  T inf = T(std::numeric_limits<double>::infinity());
+  // std::isfinite doesn't support __float128.
+  return !detail::isnan(value) && value != inf && value != -inf;
+}
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
+template <typename T, FMT_ENABLE_IF(is_floating_point<T>::value)>
 FMT_INLINE FMT_CONSTEXPR bool signbit(T value) {
   if (is_constant_evaluated()) {
 #ifdef __cpp_if_constexpr
     if constexpr (std::numeric_limits<double>::is_iec559) {
       auto bits = detail::bit_cast<uint64_t>(static_cast<double>(value));
-      return (bits & (uint64_t(1) << (num_bits<uint64_t>() - 1))) != 0;
+      return (bits >> (num_bits<uint64_t>() - 1)) != 0;
     }
 #endif
   }
-  return std::signbit(value);
+  return std::signbit(static_cast<double>(value));
+}
+
+enum class round_direction { unknown, up, down };
+
+// Given the divisor (normally a power of 10), the remainder = v % divisor for
+// some number v and the error, returns whether v should be rounded up, down, or
+// whether the rounding direction can't be determined due to error.
+// error should be less than divisor / 2.
+FMT_CONSTEXPR inline round_direction get_round_direction(uint64_t divisor,
+                                                         uint64_t remainder,
+                                                         uint64_t error) {
+  FMT_ASSERT(remainder < divisor, "");  // divisor - remainder won't overflow.
+  FMT_ASSERT(error < divisor, "");      // divisor - error won't overflow.
+  FMT_ASSERT(error < divisor - error, "");  // error * 2 won't overflow.
+  // Round down if (remainder + error) * 2 <= divisor.
+  if (remainder <= divisor - remainder && error * 2 <= divisor - remainder * 2)
+    return round_direction::down;
+  // Round up if (remainder - error) * 2 >= divisor.
+  if (remainder >= error &&
+      remainder - error >= divisor - (remainder - error)) {
+    return round_direction::up;
+  }
+  return round_direction::unknown;
+}
+
+namespace digits {
+enum result {
+  more,  // Generate more digits.
+  done,  // Done generating digits.
+  error  // Digit generation cancelled due to an error.
+};
+}
+
+struct gen_digits_handler {
+  char* buf;
+  int size;
+  int precision;
+  int exp10;
+  bool fixed;
+
+  FMT_CONSTEXPR digits::result on_digit(char digit, uint64_t divisor,
+                                        uint64_t remainder, uint64_t error,
+                                        bool integral) {
+    FMT_ASSERT(remainder < divisor, "");
+    buf[size++] = digit;
+    if (!integral && error >= remainder) return digits::error;
+    if (size < precision) return digits::more;
+    if (!integral) {
+      // Check if error * 2 < divisor with overflow prevention.
+      // The check is not needed for the integral part because error = 1
+      // and divisor > (1 << 32) there.
+      if (error >= divisor || error >= divisor - error) return digits::error;
+    } else {
+      FMT_ASSERT(error == 1 && divisor > 2, "");
+    }
+    auto dir = get_round_direction(divisor, remainder, error);
+    if (dir != round_direction::up)
+      return dir == round_direction::down ? digits::done : digits::error;
+    ++buf[size - 1];
+    for (int i = size - 1; i > 0 && buf[i] > '9'; --i) {
+      buf[i] = '0';
+      ++buf[i - 1];
+    }
+    if (buf[0] > '9') {
+      buf[0] = '1';
+      if (fixed)
+        buf[size++] = '0';
+      else
+        ++exp10;
+    }
+    return digits::done;
+  }
+};
+
+inline FMT_CONSTEXPR20 void adjust_precision(int& precision, int exp10) {
+  // Adjust fixed precision by exponent because it is relative to decimal
+  // point.
+  if (exp10 > 0 && precision > max_value<int>() - exp10)
+    FMT_THROW(format_error("number is too big"));
+  precision += exp10;
+}
+
+// Generates output using the Grisu digit-gen algorithm.
+// error: the size of the region (lower, upper) outside of which numbers
+// definitely do not round to value (Delta in Grisu3).
+FMT_INLINE FMT_CONSTEXPR20 auto grisu_gen_digits(fp value, uint64_t error,
+                                                 int& exp,
+                                                 gen_digits_handler& handler)
+    -> digits::result {
+  const fp one(1ULL << -value.e, value.e);
+  // The integral part of scaled value (p1 in Grisu) = value / one. It cannot be
+  // zero because it contains a product of two 64-bit numbers with MSB set (due
+  // to normalization) - 1, shifted right by at most 60 bits.
+  auto integral = static_cast<uint32_t>(value.f >> -one.e);
+  FMT_ASSERT(integral != 0, "");
+  FMT_ASSERT(integral == value.f >> -one.e, "");
+  // The fractional part of scaled value (p2 in Grisu) c = value % one.
+  uint64_t fractional = value.f & (one.f - 1);
+  exp = count_digits(integral);  // kappa in Grisu.
+  // Non-fixed formats require at least one digit and no precision adjustment.
+  if (handler.fixed) {
+    adjust_precision(handler.precision, exp + handler.exp10);
+    // Check if precision is satisfied just by leading zeros, e.g.
+    // format("{:.2f}", 0.001) gives "0.00" without generating any digits.
+    if (handler.precision <= 0) {
+      if (handler.precision < 0) return digits::done;
+      // Divide by 10 to prevent overflow.
+      uint64_t divisor = data::power_of_10_64[exp - 1] << -one.e;
+      auto dir = get_round_direction(divisor, value.f / 10, error * 10);
+      if (dir == round_direction::unknown) return digits::error;
+      handler.buf[handler.size++] = dir == round_direction::up ? '1' : '0';
+      return digits::done;
+    }
+  }
+  // Generate digits for the integral part. This can produce up to 10 digits.
+  do {
+    uint32_t digit = 0;
+    auto divmod_integral = [&](uint32_t divisor) {
+      digit = integral / divisor;
+      integral %= divisor;
+    };
+    // This optimization by Milo Yip reduces the number of integer divisions by
+    // one per iteration.
+    switch (exp) {
+    case 10:
+      divmod_integral(1000000000);
+      break;
+    case 9:
+      divmod_integral(100000000);
+      break;
+    case 8:
+      divmod_integral(10000000);
+      break;
+    case 7:
+      divmod_integral(1000000);
+      break;
+    case 6:
+      divmod_integral(100000);
+      break;
+    case 5:
+      divmod_integral(10000);
+      break;
+    case 4:
+      divmod_integral(1000);
+      break;
+    case 3:
+      divmod_integral(100);
+      break;
+    case 2:
+      divmod_integral(10);
+      break;
+    case 1:
+      digit = integral;
+      integral = 0;
+      break;
+    default:
+      FMT_ASSERT(false, "invalid number of digits");
+    }
+    --exp;
+    auto remainder = (static_cast<uint64_t>(integral) << -one.e) + fractional;
+    auto result = handler.on_digit(static_cast<char>('0' + digit),
+                                   data::power_of_10_64[exp] << -one.e,
+                                   remainder, error, true);
+    if (result != digits::more) return result;
+  } while (exp > 0);
+  // Generate digits for the fractional part.
+  for (;;) {
+    fractional *= 10;
+    error *= 10;
+    char digit = static_cast<char>('0' + (fractional >> -one.e));
+    fractional &= one.f - 1;
+    --exp;
+    auto result = handler.on_digit(digit, one.f, fractional, error, false);
+    if (result != digits::more) return result;
+  }
+}
+
+class bigint {
+ private:
+  // A bigint is stored as an array of bigits (big digits), with bigit at index
+  // 0 being the least significant one.
+  using bigit = uint32_t;
+  using double_bigit = uint64_t;
+  enum { bigits_capacity = 32 };
+  basic_memory_buffer<bigit, bigits_capacity> bigits_;
+  int exp_;
+
+  FMT_CONSTEXPR20 bigit operator[](int index) const {
+    return bigits_[to_unsigned(index)];
+  }
+  FMT_CONSTEXPR20 bigit& operator[](int index) {
+    return bigits_[to_unsigned(index)];
+  }
+
+  static constexpr const int bigit_bits = num_bits<bigit>();
+
+  friend struct formatter<bigint>;
+
+  FMT_CONSTEXPR20 void subtract_bigits(int index, bigit other, bigit& borrow) {
+    auto result = static_cast<double_bigit>((*this)[index]) - other - borrow;
+    (*this)[index] = static_cast<bigit>(result);
+    borrow = static_cast<bigit>(result >> (bigit_bits * 2 - 1));
+  }
+
+  FMT_CONSTEXPR20 void remove_leading_zeros() {
+    int num_bigits = static_cast<int>(bigits_.size()) - 1;
+    while (num_bigits > 0 && (*this)[num_bigits] == 0) --num_bigits;
+    bigits_.resize(to_unsigned(num_bigits + 1));
+  }
+
+  // Computes *this -= other assuming aligned bigints and *this >= other.
+  FMT_CONSTEXPR20 void subtract_aligned(const bigint& other) {
+    FMT_ASSERT(other.exp_ >= exp_, "unaligned bigints");
+    FMT_ASSERT(compare(*this, other) >= 0, "");
+    bigit borrow = 0;
+    int i = other.exp_ - exp_;
+    for (size_t j = 0, n = other.bigits_.size(); j != n; ++i, ++j)
+      subtract_bigits(i, other.bigits_[j], borrow);
+    while (borrow > 0) subtract_bigits(i, 0, borrow);
+    remove_leading_zeros();
+  }
+
+  FMT_CONSTEXPR20 void multiply(uint32_t value) {
+    const double_bigit wide_value = value;
+    bigit carry = 0;
+    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
+      double_bigit result = bigits_[i] * wide_value + carry;
+      bigits_[i] = static_cast<bigit>(result);
+      carry = static_cast<bigit>(result >> bigit_bits);
+    }
+    if (carry != 0) bigits_.push_back(carry);
+  }
+
+  template <typename UInt, FMT_ENABLE_IF(std::is_same<UInt, uint64_t>::value ||
+                                         std::is_same<UInt, uint128_t>::value)>
+  FMT_CONSTEXPR20 void multiply(UInt value) {
+    using half_uint =
+        conditional_t<std::is_same<UInt, uint128_t>::value, uint64_t, uint32_t>;
+    const int shift = num_bits<half_uint>() - bigit_bits;
+    const UInt lower = static_cast<half_uint>(value);
+    const UInt upper = value >> num_bits<half_uint>();
+    UInt carry = 0;
+    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
+      UInt result = lower * bigits_[i] + static_cast<bigit>(carry);
+      carry = (upper * bigits_[i] << shift) + (result >> bigit_bits) +
+              (carry >> bigit_bits);
+      bigits_[i] = static_cast<bigit>(result);
+    }
+    while (carry != 0) {
+      bigits_.push_back(static_cast<bigit>(carry));
+      carry >>= bigit_bits;
+    }
+  }
+
+  template <typename UInt, FMT_ENABLE_IF(std::is_same<UInt, uint64_t>::value ||
+                                         std::is_same<UInt, uint128_t>::value)>
+  FMT_CONSTEXPR20 void assign(UInt n) {
+    size_t num_bigits = 0;
+    do {
+      bigits_[num_bigits++] = static_cast<bigit>(n);
+      n >>= bigit_bits;
+    } while (n != 0);
+    bigits_.resize(num_bigits);
+    exp_ = 0;
+  }
+
+ public:
+  FMT_CONSTEXPR20 bigint() : exp_(0) {}
+  explicit bigint(uint64_t n) { assign(n); }
+
+  bigint(const bigint&) = delete;
+  void operator=(const bigint&) = delete;
+
+  FMT_CONSTEXPR20 void assign(const bigint& other) {
+    auto size = other.bigits_.size();
+    bigits_.resize(size);
+    auto data = other.bigits_.data();
+    std::copy(data, data + size, make_checked(bigits_.data(), size));
+    exp_ = other.exp_;
+  }
+
+  template <typename Int> FMT_CONSTEXPR20 void operator=(Int n) {
+    FMT_ASSERT(n > 0, "");
+    assign(uint64_or_128_t<Int>(n));
+  }
+
+  FMT_CONSTEXPR20 int num_bigits() const {
+    return static_cast<int>(bigits_.size()) + exp_;
+  }
+
+  FMT_NOINLINE FMT_CONSTEXPR20 bigint& operator<<=(int shift) {
+    FMT_ASSERT(shift >= 0, "");
+    exp_ += shift / bigit_bits;
+    shift %= bigit_bits;
+    if (shift == 0) return *this;
+    bigit carry = 0;
+    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
+      bigit c = bigits_[i] >> (bigit_bits - shift);
+      bigits_[i] = (bigits_[i] << shift) + carry;
+      carry = c;
+    }
+    if (carry != 0) bigits_.push_back(carry);
+    return *this;
+  }
+
+  template <typename Int> FMT_CONSTEXPR20 bigint& operator*=(Int value) {
+    FMT_ASSERT(value > 0, "");
+    multiply(uint32_or_64_or_128_t<Int>(value));
+    return *this;
+  }
+
+  friend FMT_CONSTEXPR20 int compare(const bigint& lhs, const bigint& rhs) {
+    int num_lhs_bigits = lhs.num_bigits(), num_rhs_bigits = rhs.num_bigits();
+    if (num_lhs_bigits != num_rhs_bigits)
+      return num_lhs_bigits > num_rhs_bigits ? 1 : -1;
+    int i = static_cast<int>(lhs.bigits_.size()) - 1;
+    int j = static_cast<int>(rhs.bigits_.size()) - 1;
+    int end = i - j;
+    if (end < 0) end = 0;
+    for (; i >= end; --i, --j) {
+      bigit lhs_bigit = lhs[i], rhs_bigit = rhs[j];
+      if (lhs_bigit != rhs_bigit) return lhs_bigit > rhs_bigit ? 1 : -1;
+    }
+    if (i != j) return i > j ? 1 : -1;
+    return 0;
+  }
+
+  // Returns compare(lhs1 + lhs2, rhs).
+  friend FMT_CONSTEXPR20 int add_compare(const bigint& lhs1, const bigint& lhs2,
+                                         const bigint& rhs) {
+    auto minimum = [](int a, int b) { return a < b ? a : b; };
+    auto maximum = [](int a, int b) { return a > b ? a : b; };
+    int max_lhs_bigits = maximum(lhs1.num_bigits(), lhs2.num_bigits());
+    int num_rhs_bigits = rhs.num_bigits();
+    if (max_lhs_bigits + 1 < num_rhs_bigits) return -1;
+    if (max_lhs_bigits > num_rhs_bigits) return 1;
+    auto get_bigit = [](const bigint& n, int i) -> bigit {
+      return i >= n.exp_ && i < n.num_bigits() ? n[i - n.exp_] : 0;
+    };
+    double_bigit borrow = 0;
+    int min_exp = minimum(minimum(lhs1.exp_, lhs2.exp_), rhs.exp_);
+    for (int i = num_rhs_bigits - 1; i >= min_exp; --i) {
+      double_bigit sum =
+          static_cast<double_bigit>(get_bigit(lhs1, i)) + get_bigit(lhs2, i);
+      bigit rhs_bigit = get_bigit(rhs, i);
+      if (sum > rhs_bigit + borrow) return 1;
+      borrow = rhs_bigit + borrow - sum;
+      if (borrow > 1) return -1;
+      borrow <<= bigit_bits;
+    }
+    return borrow != 0 ? -1 : 0;
+  }
+
+  // Assigns pow(10, exp) to this bigint.
+  FMT_CONSTEXPR20 void assign_pow10(int exp) {
+    FMT_ASSERT(exp >= 0, "");
+    if (exp == 0) return *this = 1;
+    // Find the top bit.
+    int bitmask = 1;
+    while (exp >= bitmask) bitmask <<= 1;
+    bitmask >>= 1;
+    // pow(10, exp) = pow(5, exp) * pow(2, exp). First compute pow(5, exp) by
+    // repeated squaring and multiplication.
+    *this = 5;
+    bitmask >>= 1;
+    while (bitmask != 0) {
+      square();
+      if ((exp & bitmask) != 0) *this *= 5;
+      bitmask >>= 1;
+    }
+    *this <<= exp;  // Multiply by pow(2, exp) by shifting.
+  }
+
+  FMT_CONSTEXPR20 void square() {
+    int num_bigits = static_cast<int>(bigits_.size());
+    int num_result_bigits = 2 * num_bigits;
+    basic_memory_buffer<bigit, bigits_capacity> n(std::move(bigits_));
+    bigits_.resize(to_unsigned(num_result_bigits));
+    auto sum = uint128_t();
+    for (int bigit_index = 0; bigit_index < num_bigits; ++bigit_index) {
+      // Compute bigit at position bigit_index of the result by adding
+      // cross-product terms n[i] * n[j] such that i + j == bigit_index.
+      for (int i = 0, j = bigit_index; j >= 0; ++i, --j) {
+        // Most terms are multiplied twice which can be optimized in the future.
+        sum += static_cast<double_bigit>(n[i]) * n[j];
+      }
+      (*this)[bigit_index] = static_cast<bigit>(sum);
+      sum >>= num_bits<bigit>();  // Compute the carry.
+    }
+    // Do the same for the top half.
+    for (int bigit_index = num_bigits; bigit_index < num_result_bigits;
+         ++bigit_index) {
+      for (int j = num_bigits - 1, i = bigit_index - j; i < num_bigits;)
+        sum += static_cast<double_bigit>(n[i++]) * n[j--];
+      (*this)[bigit_index] = static_cast<bigit>(sum);
+      sum >>= num_bits<bigit>();
+    }
+    remove_leading_zeros();
+    exp_ *= 2;
+  }
+
+  // If this bigint has a bigger exponent than other, adds trailing zero to make
+  // exponents equal. This simplifies some operations such as subtraction.
+  FMT_CONSTEXPR20 void align(const bigint& other) {
+    int exp_difference = exp_ - other.exp_;
+    if (exp_difference <= 0) return;
+    int num_bigits = static_cast<int>(bigits_.size());
+    bigits_.resize(to_unsigned(num_bigits + exp_difference));
+    for (int i = num_bigits - 1, j = i + exp_difference; i >= 0; --i, --j)
+      bigits_[j] = bigits_[i];
+    std::uninitialized_fill_n(bigits_.data(), exp_difference, 0);
+    exp_ -= exp_difference;
+  }
+
+  // Divides this bignum by divisor, assigning the remainder to this and
+  // returning the quotient.
+  FMT_CONSTEXPR20 int divmod_assign(const bigint& divisor) {
+    FMT_ASSERT(this != &divisor, "");
+    if (compare(*this, divisor) < 0) return 0;
+    FMT_ASSERT(divisor.bigits_[divisor.bigits_.size() - 1u] != 0, "");
+    align(divisor);
+    int quotient = 0;
+    do {
+      subtract_aligned(divisor);
+      ++quotient;
+    } while (compare(*this, divisor) >= 0);
+    return quotient;
+  }
+};
+
+// format_dragon flags.
+enum dragon {
+  predecessor_closer = 1,
+  fixup = 2,  // Run fixup to correct exp10 which can be off by one.
+  fixed = 4,
+};
+
+// Formats a floating-point number using a variation of the Fixed-Precision
+// Positive Floating-Point Printout ((FPP)^2) algorithm by Steele & White:
+// https://fmt.dev/papers/p372-steele.pdf.
+FMT_CONSTEXPR20 inline void format_dragon(basic_fp<uint128_t> value,
+                                          unsigned flags, int num_digits,
+                                          buffer<char>& buf, int& exp10) {
+  bigint numerator;    // 2 * R in (FPP)^2.
+  bigint denominator;  // 2 * S in (FPP)^2.
+  // lower and upper are differences between value and corresponding boundaries.
+  bigint lower;             // (M^- in (FPP)^2).
+  bigint upper_store;       // upper's value if different from lower.
+  bigint* upper = nullptr;  // (M^+ in (FPP)^2).
+  // Shift numerator and denominator by an extra bit or two (if lower boundary
+  // is closer) to make lower and upper integers. This eliminates multiplication
+  // by 2 during later computations.
+  bool is_predecessor_closer = (flags & dragon::predecessor_closer) != 0;
+  int shift = is_predecessor_closer ? 2 : 1;
+  if (value.e >= 0) {
+    numerator = value.f;
+    numerator <<= value.e + shift;
+    lower = 1;
+    lower <<= value.e;
+    if (is_predecessor_closer) {
+      upper_store = 1;
+      upper_store <<= value.e + 1;
+      upper = &upper_store;
+    }
+    denominator.assign_pow10(exp10);
+    denominator <<= shift;
+  } else if (exp10 < 0) {
+    numerator.assign_pow10(-exp10);
+    lower.assign(numerator);
+    if (is_predecessor_closer) {
+      upper_store.assign(numerator);
+      upper_store <<= 1;
+      upper = &upper_store;
+    }
+    numerator *= value.f;
+    numerator <<= shift;
+    denominator = 1;
+    denominator <<= shift - value.e;
+  } else {
+    numerator = value.f;
+    numerator <<= shift;
+    denominator.assign_pow10(exp10);
+    denominator <<= shift - value.e;
+    lower = 1;
+    if (is_predecessor_closer) {
+      upper_store = 1ULL << 1;
+      upper = &upper_store;
+    }
+  }
+  bool even = (value.f & 1) == 0;
+  if (!upper) upper = &lower;
+  if ((flags & dragon::fixup) != 0) {
+    if (add_compare(numerator, *upper, denominator) + even <= 0) {
+      --exp10;
+      numerator *= 10;
+      if (num_digits < 0) {
+        lower *= 10;
+        if (upper != &lower) *upper *= 10;
+      }
+    }
+    if ((flags & dragon::fixed) != 0) adjust_precision(num_digits, exp10 + 1);
+  }
+  // Invariant: value == (numerator / denominator) * pow(10, exp10).
+  if (num_digits < 0) {
+    // Generate the shortest representation.
+    num_digits = 0;
+    char* data = buf.data();
+    for (;;) {
+      int digit = numerator.divmod_assign(denominator);
+      bool low = compare(numerator, lower) - even < 0;  // numerator <[=] lower.
+      // numerator + upper >[=] pow10:
+      bool high = add_compare(numerator, *upper, denominator) + even > 0;
+      data[num_digits++] = static_cast<char>('0' + digit);
+      if (low || high) {
+        if (!low) {
+          ++data[num_digits - 1];
+        } else if (high) {
+          int result = add_compare(numerator, numerator, denominator);
+          // Round half to even.
+          if (result > 0 || (result == 0 && (digit % 2) != 0))
+            ++data[num_digits - 1];
+        }
+        buf.try_resize(to_unsigned(num_digits));
+        exp10 -= num_digits - 1;
+        return;
+      }
+      numerator *= 10;
+      lower *= 10;
+      if (upper != &lower) *upper *= 10;
+    }
+  }
+  // Generate the given number of digits.
+  exp10 -= num_digits - 1;
+  if (num_digits == 0) {
+    denominator *= 10;
+    auto digit = add_compare(numerator, numerator, denominator) > 0 ? '1' : '0';
+    buf.push_back(digit);
+    return;
+  }
+  buf.try_resize(to_unsigned(num_digits));
+  for (int i = 0; i < num_digits - 1; ++i) {
+    int digit = numerator.divmod_assign(denominator);
+    buf[i] = static_cast<char>('0' + digit);
+    numerator *= 10;
+  }
+  int digit = numerator.divmod_assign(denominator);
+  auto result = add_compare(numerator, numerator, denominator);
+  if (result > 0 || (result == 0 && (digit % 2) != 0)) {
+    if (digit == 9) {
+      const auto overflow = '0' + 10;
+      buf[num_digits - 1] = overflow;
+      // Propagate the carry.
+      for (int i = num_digits - 1; i > 0 && buf[i] == overflow; --i) {
+        buf[i] = '0';
+        ++buf[i - 1];
+      }
+      if (buf[0] == overflow) {
+        buf[0] = '1';
+        ++exp10;
+      }
+      return;
+    }
+    ++digit;
+  }
+  buf[num_digits - 1] = static_cast<char>('0' + digit);
+}
+
+template <typename Float>
+FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs,
+                                  buffer<char>& buf) -> int {
+  // float is passed as double to reduce the number of instantiations.
+  static_assert(!std::is_same<Float, float>::value, "");
+  FMT_ASSERT(value >= 0, "value is negative");
+  auto converted_value = convert_float(value);
+
+  const bool fixed = specs.format == float_format::fixed;
+  if (value <= 0) {  // <= instead of == to silence a warning.
+    if (precision <= 0 || !fixed) {
+      buf.push_back('0');
+      return 0;
+    }
+    buf.try_resize(to_unsigned(precision));
+    fill_n(buf.data(), precision, '0');
+    return -precision;
+  }
+
+  int exp = 0;
+  bool use_dragon = true;
+  unsigned dragon_flags = 0;
+  if (!is_fast_float<Float>()) {
+    const auto inv_log2_10 = 0.3010299956639812;  // 1 / log2(10)
+    using info = dragonbox::float_info<decltype(converted_value)>;
+    const auto f = basic_fp<typename info::carrier_uint>(converted_value);
+    // Compute exp, an approximate power of 10, such that
+    //   10^(exp - 1) <= value < 10^exp or 10^exp <= value < 10^(exp + 1).
+    // This is based on log10(value) == log2(value) / log2(10) and approximation
+    // of log2(value) by e + num_fraction_bits idea from double-conversion.
+    exp = static_cast<int>(
+        std::ceil((f.e + count_digits<1>(f.f) - 1) * inv_log2_10 - 1e-10));
+    dragon_flags = dragon::fixup;
+  } else if (!is_constant_evaluated() && precision < 0) {
+    // Use Dragonbox for the shortest format.
+    if (specs.binary32) {
+      auto dec = dragonbox::to_decimal(static_cast<float>(value));
+      write<char>(buffer_appender<char>(buf), dec.significand);
+      return dec.exponent;
+    }
+    auto dec = dragonbox::to_decimal(static_cast<double>(value));
+    write<char>(buffer_appender<char>(buf), dec.significand);
+    return dec.exponent;
+  } else {
+    // Use Grisu + Dragon4 for the given precision:
+    // https://www.cs.tufts.edu/~nr/cs257/archive/florian-loitsch/printf.pdf.
+    const int min_exp = -60;  // alpha in Grisu.
+    int cached_exp10 = 0;     // K in Grisu.
+    fp normalized = normalize(fp(converted_value));
+    const auto cached_pow = get_cached_power(
+        min_exp - (normalized.e + fp::num_significand_bits), cached_exp10);
+    normalized = normalized * cached_pow;
+    gen_digits_handler handler{buf.data(), 0, precision, -cached_exp10, fixed};
+    if (grisu_gen_digits(normalized, 1, exp, handler) != digits::error &&
+        !is_constant_evaluated()) {
+      exp += handler.exp10;
+      buf.try_resize(to_unsigned(handler.size));
+      use_dragon = false;
+    } else {
+      exp += handler.size - cached_exp10 - 1;
+      precision = handler.precision;
+    }
+  }
+  if (use_dragon) {
+    auto f = basic_fp<uint128_t>();
+    bool is_predecessor_closer = specs.binary32
+                                     ? f.assign(static_cast<float>(value))
+                                     : f.assign(converted_value);
+    if (is_predecessor_closer) dragon_flags |= dragon::predecessor_closer;
+    if (fixed) dragon_flags |= dragon::fixed;
+    // Limit precision to the maximum possible number of significant digits in
+    // an IEEE754 double because we don't need to generate zeros.
+    const int max_double_digits = 767;
+    if (precision > max_double_digits) precision = max_double_digits;
+    format_dragon(f, dragon_flags, precision, buf, exp);
+  }
+  if (!fixed && !specs.showpoint) {
+    // Remove trailing zeros.
+    auto num_digits = buf.size();
+    while (num_digits > 0 && buf[num_digits - 1] == '0') {
+      --num_digits;
+      ++exp;
+    }
+    buf.try_resize(num_digits);
+  }
+  return exp;
 }
 
 template <typename Char, typename OutputIt, typename T,
-          FMT_ENABLE_IF(std::is_floating_point<T>::value)>
+          FMT_ENABLE_IF(is_floating_point<T>::value)>
 FMT_CONSTEXPR20 auto write(OutputIt out, T value,
                            basic_format_specs<Char> specs, locale_ref loc = {})
     -> OutputIt {
@@ -1995,7 +3173,7 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value,
   }
 
   if (!detail::isfinite(value))
-    return write_nonfinite(out, detail::isinf(value), specs, fspecs);
+    return write_nonfinite(out, detail::isnan(value), specs, fspecs);
 
   if (specs.align == align::numeric && fspecs.sign) {
     auto it = reserve(out, 1);
@@ -2008,7 +3186,7 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value,
   memory_buffer buffer;
   if (fspecs.format == float_format::hex) {
     if (fspecs.sign) buffer.push_back(detail::sign<char>(fspecs.sign));
-    snprintf_float(promote_float(value), specs.precision, fspecs, buffer);
+    snprintf_float(convert_float(value), specs.precision, fspecs, buffer);
     return write_bytes<align::right>(out, {buffer.data(), buffer.size()},
                                      specs);
   }
@@ -2020,28 +3198,23 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value,
       throw_format_error("number is too big");
     else
       ++precision;
+  } else if (fspecs.format != float_format::fixed && precision == 0) {
+    precision = 1;
   }
   if (const_check(std::is_same<T, float>())) fspecs.binary32 = true;
-  if (!is_fast_float<T>()) fspecs.fallback = true;
-  int exp = format_float(promote_float(value), precision, fspecs, buffer);
+  int exp = format_float(convert_float(value), precision, fspecs, buffer);
   fspecs.precision = precision;
-  auto fp = big_decimal_fp{buffer.data(), static_cast<int>(buffer.size()), exp};
-  return write_float(out, fp, specs, fspecs, loc);
+  auto f = big_decimal_fp{buffer.data(), static_cast<int>(buffer.size()), exp};
+  return write_float(out, f, specs, fspecs, loc);
 }
 
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(is_fast_float<T>::value)>
 FMT_CONSTEXPR20 auto write(OutputIt out, T value) -> OutputIt {
-  if (is_constant_evaluated()) {
+  if (is_constant_evaluated())
     return write(out, value, basic_format_specs<Char>());
-  }
-
   if (const_check(!is_supported_floating_point(value))) return out;
 
-  using floaty = conditional_t<std::is_same<T, long double>::value, double, T>;
-  using uint = typename dragonbox::float_info<floaty>::carrier_uint;
-  auto bits = bit_cast<uint>(value);
-
   auto fspecs = float_specs();
   if (detail::signbit(value)) {
     fspecs.sign = sign::minus;
@@ -2049,16 +3222,18 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value) -> OutputIt {
   }
 
   constexpr auto specs = basic_format_specs<Char>();
+  using floaty = conditional_t<std::is_same<T, long double>::value, double, T>;
+  using uint = typename dragonbox::float_info<floaty>::carrier_uint;
   uint mask = exponent_mask<floaty>();
-  if ((bits & mask) == mask)
-    return write_nonfinite(out, std::isinf(value), specs, fspecs);
+  if ((bit_cast<uint>(value) & mask) == mask)
+    return write_nonfinite(out, std::isnan(value), specs, fspecs);
 
   auto dec = dragonbox::to_decimal(static_cast<floaty>(value));
   return write_float(out, dec, specs, fspecs, {});
 }
 
 template <typename Char, typename OutputIt, typename T,
-          FMT_ENABLE_IF(std::is_floating_point<T>::value &&
+          FMT_ENABLE_IF(is_floating_point<T>::value &&
                         !is_fast_float<T>::value)>
 inline auto write(OutputIt out, T value) -> OutputIt {
   return write(out, value, basic_format_specs<Char>());
@@ -2085,28 +3260,6 @@ constexpr auto write(OutputIt out, const T& value) -> OutputIt {
   return write<Char>(out, to_string_view(value));
 }
 
-template <typename Char, typename OutputIt, typename T,
-          FMT_ENABLE_IF(is_integral<T>::value &&
-                        !std::is_same<T, bool>::value &&
-                        !std::is_same<T, Char>::value)>
-FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
-  auto abs_value = static_cast<uint32_or_64_or_128_t<T>>(value);
-  bool negative = is_negative(value);
-  // Don't do -abs_value since it trips unsigned-integer-overflow sanitizer.
-  if (negative) abs_value = ~abs_value + 1;
-  int num_digits = count_digits(abs_value);
-  auto size = (negative ? 1 : 0) + static_cast<size_t>(num_digits);
-  auto it = reserve(out, size);
-  if (auto ptr = to_pointer<Char>(it, size)) {
-    if (negative) *ptr++ = static_cast<Char>('-');
-    format_decimal<Char>(ptr, abs_value, num_digits);
-    return out;
-  }
-  if (negative) *it++ = static_cast<Char>('-');
-  it = format_decimal<Char>(it, abs_value, num_digits).end;
-  return base_iterator(out, it);
-}
-
 // FMT_ENABLE_IF() condition separated to workaround an MSVC bug.
 template <
     typename Char, typename OutputIt, typename T,
@@ -2116,8 +3269,7 @@ template <
             type::custom_type,
     FMT_ENABLE_IF(check)>
 FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
-  return write<Char>(
-      out, static_cast<typename std::underlying_type<T>::type>(value));
+  return write<Char>(out, static_cast<underlying_t<T>>(value));
 }
 
 template <typename Char, typename OutputIt, typename T,
@@ -2155,7 +3307,7 @@ auto write(OutputIt out, const T* value,
            const basic_format_specs<Char>& specs = {}, locale_ref = {})
     -> OutputIt {
   check_pointer_type_spec(specs.type, error_handler());
-  return write_ptr<Char>(out, to_uintptr(value), &specs);
+  return write_ptr<Char>(out, bit_cast<uintptr_t>(value), &specs);
 }
 
 // A write overload that handles implicit conversions.
@@ -2163,7 +3315,7 @@ template <typename Char, typename OutputIt, typename T,
           typename Context = basic_format_context<OutputIt, Char>>
 FMT_CONSTEXPR auto write(OutputIt out, const T& value) -> enable_if_t<
     std::is_class<T>::value && !is_string<T>::value &&
-        !std::is_same<T, Char>::value &&
+        !is_floating_point<T>::value && !std::is_same<T, Char>::value &&
         !std::is_same<const T&,
                       decltype(arg_mapper<Context>().map(value))>::value,
     OutputIt> {
@@ -2356,43 +3508,17 @@ FMT_CONSTEXPR void handle_dynamic_spec(int& value,
   }
 }
 
-#define FMT_STRING_IMPL(s, base, explicit)                                 \
-  [] {                                                                     \
-    /* Use the hidden visibility as a workaround for a GCC bug (#1973). */ \
-    /* Use a macro-like name to avoid shadowing warnings. */               \
-    struct FMT_GCC_VISIBILITY_HIDDEN FMT_COMPILE_STRING : base {           \
-      using char_type = fmt::remove_cvref_t<decltype(s[0])>;               \
-      FMT_MAYBE_UNUSED FMT_CONSTEXPR explicit                              \
-      operator fmt::basic_string_view<char_type>() const {                 \
-        return fmt::detail_exported::compile_string_to_view<char_type>(s); \
-      }                                                                    \
-    };                                                                     \
-    return FMT_COMPILE_STRING();                                           \
-  }()
-
-/**
-  \rst
-  Constructs a compile-time format string from a string literal *s*.
-
-  **Example**::
-
-    // A compile-time error because 'd' is an invalid specifier for strings.
-    std::string s = fmt::format(FMT_STRING("{:d}"), "foo");
-  \endrst
- */
-#define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::compile_string, )
-
 #if FMT_USE_USER_DEFINED_LITERALS
 template <typename Char> struct udl_formatter {
   basic_string_view<Char> str;
 
   template <typename... T>
   auto operator()(T&&... args) const -> std::basic_string<Char> {
-    return vformat(str, fmt::make_args_checked<T...>(str, args...));
+    return vformat(str, fmt::make_format_args<buffer_context<Char>>(args...));
   }
 };
 
-#  if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#  if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename T, typename Char, size_t N,
           fmt::detail_exported::fixed_string<Char, N> Str>
 struct statically_named_arg : view {
@@ -2441,10 +3567,10 @@ auto vformat(const Locale& loc, basic_string_view<Char> format_str,
 using format_func = void (*)(detail::buffer<char>&, int, const char*);
 
 FMT_API void format_error_code(buffer<char>& out, int error_code,
-                               string_view message) FMT_NOEXCEPT;
+                               string_view message) noexcept;
 
 FMT_API void report_error(format_func func, int error_code,
-                          const char* message) FMT_NOEXCEPT;
+                          const char* message) noexcept;
 FMT_END_DETAIL_NAMESPACE
 
 FMT_API auto vsystem_error(int error_code, string_view format_str,
@@ -2490,12 +3616,11 @@ auto system_error(int error_code, format_string<T...> fmt, T&&... args)
   \endrst
  */
 FMT_API void format_system_error(detail::buffer<char>& out, int error_code,
-                                 const char* message) FMT_NOEXCEPT;
+                                 const char* message) noexcept;
 
 // Reports a system error without throwing an exception.
 // Can be used to report errors from destructors.
-FMT_API void report_system_error(int error_code,
-                                 const char* message) FMT_NOEXCEPT;
+FMT_API void report_system_error(int error_code, const char* message) noexcept;
 
 /** Fast integer formatter. */
 class format_int {
@@ -2577,28 +3702,6 @@ formatter<T, Char,
   return detail::write<Char>(ctx.out(), val, specs_, ctx.locale());
 }
 
-#define FMT_FORMAT_AS(Type, Base)                                        \
-  template <typename Char>                                               \
-  struct formatter<Type, Char> : formatter<Base, Char> {                 \
-    template <typename FormatContext>                                    \
-    auto format(Type const& val, FormatContext& ctx) const               \
-        -> decltype(ctx.out()) {                                         \
-      return formatter<Base, Char>::format(static_cast<Base>(val), ctx); \
-    }                                                                    \
-  }
-
-FMT_FORMAT_AS(signed char, int);
-FMT_FORMAT_AS(unsigned char, unsigned);
-FMT_FORMAT_AS(short, int);
-FMT_FORMAT_AS(unsigned short, unsigned);
-FMT_FORMAT_AS(long, long long);
-FMT_FORMAT_AS(unsigned long, unsigned long long);
-FMT_FORMAT_AS(Char*, const Char*);
-FMT_FORMAT_AS(std::basic_string<Char>, basic_string_view<Char>);
-FMT_FORMAT_AS(std::nullptr_t, const void*);
-FMT_FORMAT_AS(detail::byte, unsigned char);
-FMT_FORMAT_AS(detail::std_string_view<Char>, basic_string_view<Char>);
-
 template <typename Char>
 struct formatter<void*, Char> : formatter<const void*, Char> {
   template <typename FormatContext>
@@ -2688,6 +3791,28 @@ template <typename T> auto ptr(const std::shared_ptr<T>& p) -> const void* {
   return p.get();
 }
 
+/**
+  \rst
+  Converts ``e`` to the underlying type.
+
+  **Example**::
+
+    enum class color { red, green, blue };
+    auto s = fmt::format("{}", fmt::underlying(color::red));
+  \endrst
+ */
+template <typename Enum>
+constexpr auto underlying(Enum e) noexcept -> underlying_t<Enum> {
+  return static_cast<underlying_t<Enum>>(e);
+}
+
+namespace enums {
+template <typename Enum, FMT_ENABLE_IF(std::is_enum<Enum>::value)>
+constexpr auto format_as(Enum e) noexcept -> underlying_t<Enum> {
+  return static_cast<underlying_t<Enum>>(e);
+}
+}  // namespace enums
+
 class bytes {
  private:
   string_view data_;
@@ -2778,9 +3903,6 @@ struct join_view : detail::view {
       : begin(b), end(e), sep(s) {}
 };
 
-template <typename It, typename Sentinel, typename Char>
-using arg_join FMT_DEPRECATED_ALIAS = join_view<It, Sentinel, Char>;
-
 template <typename It, typename Sentinel, typename Char>
 struct formatter<join_view<It, Sentinel, Char>, Char> {
  private:
@@ -2818,8 +3940,8 @@ struct formatter<join_view<It, Sentinel, Char>, Char> {
   }
 
   template <typename FormatContext>
-  auto format(const join_view<It, Sentinel, Char>& value, FormatContext& ctx)
-      -> decltype(ctx.out()) {
+  auto format(const join_view<It, Sentinel, Char>& value,
+              FormatContext& ctx) const -> decltype(ctx.out()) {
     auto it = value.begin;
     auto out = ctx.out();
     if (it != value.end) {
@@ -2936,9 +4058,10 @@ void vformat_to(
     basic_format_parse_context<Char> parse_context;
     buffer_context<Char> context;
 
-    format_handler(buffer_appender<Char> out, basic_string_view<Char> str,
-                   basic_format_args<buffer_context<Char>> args, locale_ref loc)
-        : parse_context(str), context(out, args, loc) {}
+    format_handler(buffer_appender<Char> p_out, basic_string_view<Char> str,
+                   basic_format_args<buffer_context<Char>> p_args,
+                   locale_ref p_loc)
+        : parse_context(str), context(p_out, p_args, p_loc) {}
 
     void on_text(const Char* begin, const Char* end) {
       auto text = basic_string_view<Char>(begin, to_unsigned(end - begin));
@@ -2995,20 +4118,6 @@ extern template FMT_API auto thousands_sep_impl<wchar_t>(locale_ref)
     -> thousands_sep_result<wchar_t>;
 extern template FMT_API auto decimal_point_impl(locale_ref) -> char;
 extern template FMT_API auto decimal_point_impl(locale_ref) -> wchar_t;
-extern template auto format_float<double>(double value, int precision,
-                                          float_specs specs, buffer<char>& buf)
-    -> int;
-extern template auto format_float<long double>(long double value, int precision,
-                                               float_specs specs,
-                                               buffer<char>& buf) -> int;
-void snprintf_float(float, int, float_specs, buffer<char>&) = delete;
-extern template auto snprintf_float<double>(double value, int precision,
-                                            float_specs specs,
-                                            buffer<char>& buf) -> int;
-extern template auto snprintf_float<long double>(long double value,
-                                                 int precision,
-                                                 float_specs specs,
-                                                 buffer<char>& buf) -> int;
 #endif  // FMT_HEADER_ONLY
 
 FMT_END_DETAIL_NAMESPACE
@@ -3025,25 +4134,16 @@ inline namespace literals {
     fmt::print("Elapsed time: {s:.2f} seconds", "s"_a=1.23);
   \endrst
  */
-#  if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
-template <detail_exported::fixed_string Str>
-constexpr auto operator""_a()
-    -> detail::udl_arg<remove_cvref_t<decltype(Str.data[0])>,
-                       sizeof(Str.data) / sizeof(decltype(Str.data[0])), Str> {
-  return {};
+#  if FMT_USE_NONTYPE_TEMPLATE_ARGS
+template <detail_exported::fixed_string Str> constexpr auto operator""_a() {
+  using char_t = remove_cvref_t<decltype(Str.data[0])>;
+  return detail::udl_arg<char_t, sizeof(Str.data) / sizeof(char_t), Str>();
 }
 #  else
 constexpr auto operator"" _a(const char* s, size_t) -> detail::udl_arg<char> {
   return {s};
 }
 #  endif
-
-// DEPRECATED!
-// User-defined literal equivalent of fmt::format.
-FMT_DEPRECATED constexpr auto operator"" _format(const char* s, size_t n)
-    -> detail::udl_formatter<char> {
-  return {{s, n}};
-}
 }  // namespace literals
 #endif  // FMT_USE_USER_DEFINED_LITERALS
 
@@ -3060,14 +4160,6 @@ inline auto format(const Locale& loc, format_string<T...> fmt, T&&... args)
   return vformat(loc, string_view(fmt), fmt::make_format_args(args...));
 }
 
-template <typename... T, size_t SIZE, typename Allocator>
-FMT_DEPRECATED auto format_to(basic_memory_buffer<char, SIZE, Allocator>& buf,
-                              format_string<T...> fmt, T&&... args)
-    -> appender {
-  detail::vformat_to(buf, string_view(fmt), fmt::make_format_args(args...));
-  return appender(buf);
-}
-
 template <typename OutputIt, typename Locale,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value&&
                             detail::is_locale<Locale>::value)>
@@ -3090,10 +4182,6 @@ FMT_INLINE auto format_to(OutputIt out, const Locale& loc,
 FMT_MODULE_EXPORT_END
 FMT_END_NAMESPACE
 
-#ifdef FMT_DEPRECATED_INCLUDE_XCHAR
-#  include "xchar.h"
-#endif
-
 #ifdef FMT_HEADER_ONLY
 #  define FMT_FUNC inline
 #  include "format-inl.h"
diff --git a/src/fmt/locale.h b/src/fmt/locale.h
deleted file mode 100644
index 7571b5261b..0000000000
--- a/src/fmt/locale.h
+++ /dev/null
@@ -1,2 +0,0 @@
-#include "xchar.h"
-#warning fmt/locale.h is deprecated, include fmt/format.h or fmt/xchar.h instead
diff --git a/src/fmt/os.h b/src/fmt/os.h
index b64f8bbfa5..d82be1125a 100644
--- a/src/fmt/os.h
+++ b/src/fmt/os.h
@@ -9,10 +9,8 @@
 #define FMT_OS_H_
 
 #include <cerrno>
-#include <clocale>  // locale_t
 #include <cstddef>
 #include <cstdio>
-#include <cstdlib>       // strtod_l
 #include <system_error>  // std::system_error
 
 #if defined __APPLE__ || defined(__FreeBSD__)
@@ -141,7 +139,7 @@ template <typename Char> struct formatter<std::error_code, Char> {
 };
 
 #ifdef _WIN32
-FMT_API const std::error_category& system_category() FMT_NOEXCEPT;
+FMT_API const std::error_category& system_category() noexcept;
 
 FMT_BEGIN_DETAIL_NAMESPACE
 // A converter from UTF-16 to UTF-8.
@@ -165,7 +163,7 @@ class utf16_to_utf8 {
 };
 
 FMT_API void format_windows_error(buffer<char>& out, int error_code,
-                                  const char* message) FMT_NOEXCEPT;
+                                  const char* message) noexcept;
 FMT_END_DETAIL_NAMESPACE
 
 FMT_API std::system_error vwindows_error(int error_code, string_view format_str,
@@ -207,10 +205,9 @@ std::system_error windows_error(int error_code, string_view message,
 
 // Reports a Windows error without throwing an exception.
 // Can be used to report errors from destructors.
-FMT_API void report_windows_error(int error_code,
-                                  const char* message) FMT_NOEXCEPT;
+FMT_API void report_windows_error(int error_code, const char* message) noexcept;
 #else
-inline const std::error_category& system_category() FMT_NOEXCEPT {
+inline const std::error_category& system_category() noexcept {
   return std::system_category();
 }
 #endif  // _WIN32
@@ -237,13 +234,13 @@ class buffered_file {
   void operator=(const buffered_file&) = delete;
 
   // Constructs a buffered_file object which doesn't represent any file.
-  buffered_file() FMT_NOEXCEPT : file_(nullptr) {}
+  buffered_file() noexcept : file_(nullptr) {}
 
   // Destroys the object closing the file it represents if any.
-  FMT_API ~buffered_file() FMT_NOEXCEPT;
+  FMT_API ~buffered_file() noexcept;
 
  public:
-  buffered_file(buffered_file&& other) FMT_NOEXCEPT : file_(other.file_) {
+  buffered_file(buffered_file&& other) noexcept : file_(other.file_) {
     other.file_ = nullptr;
   }
 
@@ -261,11 +258,9 @@ class buffered_file {
   FMT_API void close();
 
   // Returns the pointer to a FILE object representing this file.
-  FILE* get() const FMT_NOEXCEPT { return file_; }
+  FILE* get() const noexcept { return file_; }
 
-  // We place parentheses around fileno to workaround a bug in some versions
-  // of MinGW that define fileno as a macro.
-  FMT_API int(fileno)() const;
+  FMT_API int descriptor() const;
 
   void vprint(string_view format_str, format_args args) {
     fmt::vprint(file_, format_str, args);
@@ -279,12 +274,12 @@ class buffered_file {
 
 #if FMT_USE_FCNTL
 // A file. Closed file is represented by a file object with descriptor -1.
-// Methods that are not declared with FMT_NOEXCEPT may throw
+// Methods that are not declared with noexcept may throw
 // fmt::system_error in case of failure. Note that some errors such as
 // closing the file multiple times will cause a crash on Windows rather
 // than an exception. You can get standard behavior by overriding the
 // invalid parameter handler with _set_invalid_parameter_handler.
-class file {
+class FMT_API file {
  private:
   int fd_;  // File descriptor.
 
@@ -303,16 +298,16 @@ class file {
   };
 
   // Constructs a file object which doesn't represent any file.
-  file() FMT_NOEXCEPT : fd_(-1) {}
+  file() noexcept : fd_(-1) {}
 
   // Opens a file and constructs a file object representing this file.
-  FMT_API file(cstring_view path, int oflag);
+  file(cstring_view path, int oflag);
 
  public:
   file(const file&) = delete;
   void operator=(const file&) = delete;
 
-  file(file&& other) FMT_NOEXCEPT : fd_(other.fd_) { other.fd_ = -1; }
+  file(file&& other) noexcept : fd_(other.fd_) { other.fd_ = -1; }
 
   // Move assignment is not noexcept because close may throw.
   file& operator=(file&& other) {
@@ -323,43 +318,43 @@ class file {
   }
 
   // Destroys the object closing the file it represents if any.
-  FMT_API ~file() FMT_NOEXCEPT;
+  ~file() noexcept;
 
   // Returns the file descriptor.
-  int descriptor() const FMT_NOEXCEPT { return fd_; }
+  int descriptor() const noexcept { return fd_; }
 
   // Closes the file.
-  FMT_API void close();
+  void close();
 
   // Returns the file size. The size has signed type for consistency with
   // stat::st_size.
-  FMT_API long long size() const;
+  long long size() const;
 
   // Attempts to read count bytes from the file into the specified buffer.
-  FMT_API size_t read(void* buffer, size_t count);
+  size_t read(void* buffer, size_t count);
 
   // Attempts to write count bytes from the specified buffer to the file.
-  FMT_API size_t write(const void* buffer, size_t count);
+  size_t write(const void* buffer, size_t count);
 
   // Duplicates a file descriptor with the dup function and returns
   // the duplicate as a file object.
-  FMT_API static file dup(int fd);
+  static file dup(int fd);
 
   // Makes fd be the copy of this file descriptor, closing fd first if
   // necessary.
-  FMT_API void dup2(int fd);
+  void dup2(int fd);
 
   // Makes fd be the copy of this file descriptor, closing fd first if
   // necessary.
-  FMT_API void dup2(int fd, std::error_code& ec) FMT_NOEXCEPT;
+  void dup2(int fd, std::error_code& ec) noexcept;
 
   // Creates a pipe setting up read_end and write_end file objects for reading
   // and writing respectively.
-  FMT_API static void pipe(file& read_end, file& write_end);
+  static void pipe(file& read_end, file& write_end);
 
   // Creates a buffered_file object associated with this file and detaches
   // this file object from the file.
-  FMT_API buffered_file fdopen(const char* mode);
+  buffered_file fdopen(const char* mode);
 };
 
 // Returns the memory page size.
@@ -462,7 +457,7 @@ class FMT_API ostream final : private detail::buffer<char> {
 
   * ``<integer>``: Flags passed to `open
     <https://pubs.opengroup.org/onlinepubs/007904875/functions/open.html>`_
-    (``file::WRONLY | file::CREATE`` by default)
+    (``file::WRONLY | file::CREATE | file::TRUNC`` by default)
   * ``buffer_size=<integer>``: Output buffer size
 
   **Example**::
@@ -477,50 +472,6 @@ inline ostream output_file(cstring_view path, T... params) {
 }
 #endif  // FMT_USE_FCNTL
 
-#ifdef FMT_LOCALE
-// A "C" numeric locale.
-class locale {
- private:
-#  ifdef _WIN32
-  using locale_t = _locale_t;
-
-  static void freelocale(locale_t loc) { _free_locale(loc); }
-
-  static double strtod_l(const char* nptr, char** endptr, _locale_t loc) {
-    return _strtod_l(nptr, endptr, loc);
-  }
-#  endif
-
-  locale_t locale_;
-
- public:
-  using type = locale_t;
-  locale(const locale&) = delete;
-  void operator=(const locale&) = delete;
-
-  locale() {
-#  ifndef _WIN32
-    locale_ = FMT_SYSTEM(newlocale(LC_NUMERIC_MASK, "C", nullptr));
-#  else
-    locale_ = _create_locale(LC_NUMERIC, "C");
-#  endif
-    if (!locale_) FMT_THROW(system_error(errno, "cannot create locale"));
-  }
-  ~locale() { freelocale(locale_); }
-
-  type get() const { return locale_; }
-
-  // Converts string to floating-point number and advances str past the end
-  // of the parsed input.
-  FMT_DEPRECATED double strtod(const char*& str) const {
-    char* end = nullptr;
-    double result = strtod_l(str, &end, locale_);
-    str = end;
-    return result;
-  }
-};
-using Locale FMT_DEPRECATED_ALIAS = locale;
-#endif  // FMT_LOCALE
 FMT_MODULE_EXPORT_END
 FMT_END_NAMESPACE
 
diff --git a/src/fmt/ostream.h b/src/fmt/ostream.h
index 3d716ece84..394d947c56 100644
--- a/src/fmt/ostream.h
+++ b/src/fmt/ostream.h
@@ -8,6 +8,7 @@
 #ifndef FMT_OSTREAM_H_
 #define FMT_OSTREAM_H_
 
+#include <fstream>
 #include <ostream>
 
 #include "format.h"
@@ -45,15 +46,59 @@ struct is_streamable<
     enable_if_t<
         std::is_arithmetic<T>::value || std::is_array<T>::value ||
         std::is_pointer<T>::value || std::is_same<T, char8_type>::value ||
-        std::is_same<T, std::basic_string<Char>>::value ||
+        std::is_convertible<T, fmt::basic_string_view<Char>>::value ||
         std::is_same<T, std_string_view<Char>>::value ||
         (std::is_convertible<T, int>::value && !std::is_enum<T>::value)>>
     : std::false_type {};
 
+template <typename Char> FILE* get_file(std::basic_filebuf<Char>&) {
+  return nullptr;
+}
+
+struct dummy_filebuf {
+  FILE* _Myfile;
+};
+template <typename T, typename U = int> struct ms_filebuf {
+  using type = dummy_filebuf;
+};
+template <typename T> struct ms_filebuf<T, decltype(T::_Myfile, 0)> {
+  using type = T;
+};
+using filebuf_type = ms_filebuf<std::filebuf>::type;
+
+FILE* get_file(filebuf_type& buf);
+
+// Generate a unique explicit instantion in every translation unit using a tag
+// type in an anonymous namespace.
+namespace {
+struct filebuf_access_tag {};
+}  // namespace
+template <typename Tag, typename FileMemberPtr, FileMemberPtr file>
+class filebuf_access {
+  friend FILE* get_file(filebuf_type& buf) { return buf.*file; }
+};
+template class filebuf_access<filebuf_access_tag,
+                              decltype(&filebuf_type::_Myfile),
+                              &filebuf_type::_Myfile>;
+
+inline bool write(std::filebuf& buf, fmt::string_view data) {
+  FILE* f = get_file(buf);
+  if (!f) return false;
+  print(f, data);
+  return true;
+}
+inline bool write(std::wfilebuf&, fmt::basic_string_view<wchar_t>) {
+  return false;
+}
+
 // Write the content of buf to os.
 // It is a separate function rather than a part of vprint to simplify testing.
 template <typename Char>
 void write_buffer(std::basic_ostream<Char>& os, buffer<Char>& buf) {
+  if (const_check(FMT_MSC_VERSION)) {
+    auto filebuf = dynamic_cast<std::basic_filebuf<Char>*>(os.rdbuf());
+    if (filebuf && write(*filebuf, {buf.data(), buf.size()})) return;
+  }
   const Char* buf_data = buf.data();
   using unsigned_streamsize = std::make_unsigned<std::streamsize>::type;
   unsigned_streamsize size = buf.size();
@@ -76,38 +121,65 @@ void format_value(buffer<Char>& buf, const T& value,
 #endif
   output << value;
   output.exceptions(std::ios_base::failbit | std::ios_base::badbit);
-  buf.try_resize(buf.size());
 }
 
-// Formats an object of type T that has an overloaded ostream operator<<.
-template <typename T, typename Char>
-struct fallback_formatter<T, Char, enable_if_t<is_streamable<T, Char>::value>>
-    : private formatter<basic_string_view<Char>, Char> {
-  using formatter<basic_string_view<Char>, Char>::parse;
+template <typename T> struct streamed_view { const T& value; };
 
-  template <typename OutputIt>
-  auto format(const T& value, basic_format_context<OutputIt, Char>& ctx)
+}  // namespace detail
+
+// Formats an object of type T that has an overloaded ostream operator<<.
+template <typename Char>
+struct basic_ostream_formatter : formatter<basic_string_view<Char>, Char> {
+  template <typename T, typename OutputIt>
+  auto format(const T& value, basic_format_context<OutputIt, Char>& ctx) const
       -> OutputIt {
     auto buffer = basic_memory_buffer<Char>();
     format_value(buffer, value, ctx.locale());
     return formatter<basic_string_view<Char>, Char>::format(
         {buffer.data(), buffer.size()}, ctx);
   }
+};
 
-  // DEPRECATED!
+using ostream_formatter = basic_ostream_formatter<char>;
+
+template <typename T>
+struct formatter<detail::streamed_view<T>> : ostream_formatter {
   template <typename OutputIt>
-  auto format(const T& value, basic_printf_context<OutputIt, Char>& ctx)
-      -> OutputIt {
-    auto buffer = basic_memory_buffer<Char>();
-    format_value(buffer, value, ctx.locale());
-    return std::copy(buffer.begin(), buffer.end(), ctx.out());
+  auto format(detail::streamed_view<T> view,
+              basic_format_context<OutputIt, char>& ctx) const -> OutputIt {
+    return ostream_formatter::format(view.value, ctx);
   }
 };
+
+/**
+  \rst
+  Returns a view that formats `value` via an ostream ``operator<<``.
+
+  **Example**::
+
+    fmt::print("Current thread id: {}\n",
+               fmt::streamed(std::this_thread::get_id()));
+  \endrst
+ */
+template <typename T>
+auto streamed(const T& value) -> detail::streamed_view<T> {
+  return {value};
+}
+
+namespace detail {
+
+// Formats an object of type T that has an overloaded ostream operator<<.
+template <typename T, typename Char>
+struct fallback_formatter<T, Char, enable_if_t<is_streamable<T, Char>::value>>
+    : basic_ostream_formatter<Char> {
+  using basic_ostream_formatter<Char>::format;
+};
+
 }  // namespace detail
 
-FMT_MODULE_EXPORT
-template <typename Char>
-void vprint(std::basic_ostream<Char>& os, basic_string_view<Char> format_str,
+FMT_MODULE_EXPORT template <typename Char>
+void vprint(std::basic_ostream<Char>& os,
+            basic_string_view<type_identity_t<Char>> format_str,
             basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   auto buffer = basic_memory_buffer<Char>();
   detail::vformat_to(buffer, format_str, args);
@@ -123,13 +195,19 @@ void vprint(std::basic_ostream<Char>& os, basic_string_view<Char> format_str,
     fmt::print(cerr, "Don't {}!", "panic");
   \endrst
  */
-FMT_MODULE_EXPORT
-template <typename S, typename... Args,
-          typename Char = enable_if_t<detail::is_string<S>::value, char_t<S>>>
-void print(std::basic_ostream<Char>& os, const S& format_str, Args&&... args) {
-  vprint(os, to_string_view(format_str),
-         fmt::make_args_checked<Args...>(format_str, args...));
+FMT_MODULE_EXPORT template <typename... T>
+void print(std::ostream& os, format_string<T...> fmt, T&&... args) {
+  vprint(os, fmt, fmt::make_format_args(args...));
 }
+
+FMT_MODULE_EXPORT
+template <typename... Args>
+void print(std::wostream& os,
+           basic_format_string<wchar_t, type_identity_t<Args>...> fmt,
+           Args&&... args) {
+  vprint(os, fmt, fmt::make_format_args<buffer_context<wchar_t>>(args...));
+}
+
 FMT_END_NAMESPACE
 
 #endif  // FMT_OSTREAM_H_
diff --git a/src/fmt/printf.h b/src/fmt/printf.h
index 19d550f6cf..70a592dc26 100644
--- a/src/fmt/printf.h
+++ b/src/fmt/printf.h
@@ -10,7 +10,6 @@
 
 #include <algorithm>  // std::max
 #include <limits>     // std::numeric_limits
-#include <ostream>
 
 #include "format.h"
 
@@ -561,7 +560,7 @@ inline auto vsprintf(
     basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
     -> std::basic_string<Char> {
   basic_memory_buffer<Char> buffer;
-  vprintf(buffer, to_string_view(fmt), args);
+  vprintf(buffer, detail::to_string_view(fmt), args);
   return to_string(buffer);
 }
 
@@ -578,7 +577,8 @@ template <typename S, typename... T,
           typename Char = enable_if_t<detail::is_string<S>::value, char_t<S>>>
 inline auto sprintf(const S& fmt, const T&... args) -> std::basic_string<Char> {
   using context = basic_printf_context_t<Char>;
-  return vsprintf(to_string_view(fmt), fmt::make_format_args<context>(args...));
+  return vsprintf(detail::to_string_view(fmt),
+                  fmt::make_format_args<context>(args...));
 }
 
 template <typename S, typename Char = char_t<S>>
@@ -587,7 +587,7 @@ inline auto vfprintf(
     basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
     -> int {
   basic_memory_buffer<Char> buffer;
-  vprintf(buffer, to_string_view(fmt), args);
+  vprintf(buffer, detail::to_string_view(fmt), args);
   size_t size = buffer.size();
   return std::fwrite(buffer.data(), sizeof(Char), size, f) < size
              ? -1
@@ -606,7 +606,7 @@ inline auto vfprintf(
 template <typename S, typename... T, typename Char = char_t<S>>
 inline auto fprintf(std::FILE* f, const S& fmt, const T&... args) -> int {
   using context = basic_printf_context_t<Char>;
-  return vfprintf(f, to_string_view(fmt),
+  return vfprintf(f, detail::to_string_view(fmt),
                   fmt::make_format_args<context>(args...));
 }
 
@@ -615,7 +615,7 @@ inline auto vprintf(
     const S& fmt,
     basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
     -> int {
-  return vfprintf(stdout, to_string_view(fmt), args);
+  return vfprintf(stdout, detail::to_string_view(fmt), args);
 }
 
 /**
@@ -630,27 +630,10 @@ inline auto vprintf(
 template <typename S, typename... T, FMT_ENABLE_IF(detail::is_string<S>::value)>
 inline auto printf(const S& fmt, const T&... args) -> int {
   return vprintf(
-      to_string_view(fmt),
+      detail::to_string_view(fmt),
       fmt::make_format_args<basic_printf_context_t<char_t<S>>>(args...));
 }
 
-template <typename S, typename Char = char_t<S>>
-FMT_DEPRECATED auto vfprintf(
-    std::basic_ostream<Char>& os, const S& fmt,
-    basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
-    -> int {
-  basic_memory_buffer<Char> buffer;
-  vprintf(buffer, to_string_view(fmt), args);
-  os.write(buffer.data(), static_cast<std::streamsize>(buffer.size()));
-  return static_cast<int>(buffer.size());
-}
-template <typename S, typename... T, typename Char = char_t<S>>
-FMT_DEPRECATED auto fprintf(std::basic_ostream<Char>& os, const S& fmt,
-                            const T&... args) -> int {
-  return vfprintf(os, to_string_view(fmt),
-                  fmt::make_format_args<basic_printf_context_t<Char>>(args...));
-}
-
 FMT_MODULE_EXPORT_END
 FMT_END_NAMESPACE
 
diff --git a/src/fmt/ranges.h b/src/fmt/ranges.h
index eb9fb8a92d..10429fc8ed 100644
--- a/src/fmt/ranges.h
+++ b/src/fmt/ranges.h
@@ -55,7 +55,7 @@ template <typename T> class is_std_string_like {
   template <typename> static void check(...);
 
  public:
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       is_string<T>::value ||
       std::is_convertible<T, std_string_view<char>>::value ||
       !std::is_void<decltype(check<T>(nullptr))>::value;
@@ -70,9 +70,9 @@ template <typename T> class is_map {
 
  public:
 #ifdef FMT_FORMAT_MAP_AS_LIST
-  static FMT_CONSTEXPR_DECL const bool value = false;
+  static constexpr const bool value = false;
 #else
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value;
 #endif
 };
@@ -83,9 +83,9 @@ template <typename T> class is_set {
 
  public:
 #ifdef FMT_FORMAT_SET_AS_LIST
-  static FMT_CONSTEXPR_DECL const bool value = false;
+  static constexpr const bool value = false;
 #else
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value && !is_map<T>::value;
 #endif
 };
@@ -94,7 +94,7 @@ template <typename... Ts> struct conditional_helper {};
 
 template <typename T, typename _ = void> struct is_range_ : std::false_type {};
 
-#if !FMT_MSC_VER || FMT_MSC_VER > 1800
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION > 1800
 
 #  define FMT_DECLTYPE_RETURN(val)  \
     ->decltype(val) { return val; } \
@@ -174,12 +174,12 @@ template <typename T> class is_tuple_like_ {
   template <typename> static void check(...);
 
  public:
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value;
 };
 
 // Check for integer_sequence
-#if defined(__cpp_lib_integer_sequence) || FMT_MSC_VER >= 1900
+#if defined(__cpp_lib_integer_sequence) || FMT_MSC_VERSION >= 1900
 template <typename T, T... N>
 using integer_sequence = std::integer_sequence<T, N...>;
 template <size_t... N> using index_sequence = std::index_sequence<N...>;
@@ -202,8 +202,33 @@ template <size_t N>
 using make_index_sequence = make_integer_sequence<size_t, N>;
 #endif
 
+template <typename T>
+using tuple_index_sequence = make_index_sequence<std::tuple_size<T>::value>;
+
+template <typename T, typename C, bool = is_tuple_like_<T>::value>
+class is_tuple_formattable_ {
+ public:
+  static constexpr const bool value = false;
+};
+template <typename T, typename C> class is_tuple_formattable_<T, C, true> {
+  template <std::size_t... I>
+  static std::true_type check2(index_sequence<I...>,
+                               integer_sequence<bool, (I == I)...>);
+  static std::false_type check2(...);
+  template <std::size_t... I>
+  static decltype(check2(
+      index_sequence<I...>{},
+      integer_sequence<
+          bool, (is_formattable<typename std::tuple_element<I, T>::type,
+                                C>::value)...>{})) check(index_sequence<I...>);
+
+ public:
+  static constexpr const bool value =
+      decltype(check(tuple_index_sequence<T>{}))::value;
+};
+
 template <class Tuple, class F, size_t... Is>
-void for_each(index_sequence<Is...>, Tuple&& tup, F&& f) FMT_NOEXCEPT {
+void for_each(index_sequence<Is...>, Tuple&& tup, F&& f) noexcept {
   using std::get;
   // using free function get<I>(T) now.
   const int _[] = {0, ((void)f(get<Is>(tup)), 0)...};
@@ -221,9 +246,36 @@ template <class Tuple, class F> void for_each(Tuple&& tup, F&& f) {
   for_each(indexes, std::forward<Tuple>(tup), std::forward<F>(f));
 }
 
+#if FMT_MSC_VERSION && FMT_MSC_VERSION < 1920
+// Older MSVC doesn't get the reference type correctly for arrays.
+template <typename R> struct range_reference_type_impl {
+  using type = decltype(*detail::range_begin(std::declval<R&>()));
+};
+
+template <typename T, std::size_t N> struct range_reference_type_impl<T[N]> {
+  using type = T&;
+};
+
+template <typename T>
+using range_reference_type = typename range_reference_type_impl<T>::type;
+#else
 template <typename Range>
-using value_type =
-    remove_cvref_t<decltype(*detail::range_begin(std::declval<Range>()))>;
+using range_reference_type =
+    decltype(*detail::range_begin(std::declval<Range&>()));
+#endif
+
+// We don't use the Range's value_type for anything, but we do need the Range's
+// reference type, with cv-ref stripped.
+template <typename Range>
+using uncvref_type = remove_cvref_t<range_reference_type<Range>>;
+
+template <typename Range>
+using uncvref_first_type = remove_cvref_t<
+    decltype(std::declval<range_reference_type<Range>>().first)>;
+
+template <typename Range>
+using uncvref_second_type = remove_cvref_t<
+    decltype(std::declval<range_reference_type<Range>>().second)>;
 
 template <typename OutputIt> OutputIt write_delimiter(OutputIt out) {
   *out++ = ',';
@@ -231,286 +283,9 @@ template <typename OutputIt> OutputIt write_delimiter(OutputIt out) {
   return out;
 }
 
-struct singleton {
-  unsigned char upper;
-  unsigned char lower_count;
-};
-
-inline auto is_printable(uint16_t x, const singleton* singletons,
-                         size_t singletons_size,
-                         const unsigned char* singleton_lowers,
-                         const unsigned char* normal, size_t normal_size)
-    -> bool {
-  auto upper = x >> 8;
-  auto lower_start = 0;
-  for (size_t i = 0; i < singletons_size; ++i) {
-    auto s = singletons[i];
-    auto lower_end = lower_start + s.lower_count;
-    if (upper < s.upper) break;
-    if (upper == s.upper) {
-      for (auto j = lower_start; j < lower_end; ++j) {
-        if (singleton_lowers[j] == (x & 0xff)) return false;
-      }
-    }
-    lower_start = lower_end;
-  }
-
-  auto xsigned = static_cast<int>(x);
-  auto current = true;
-  for (size_t i = 0; i < normal_size; ++i) {
-    auto v = static_cast<int>(normal[i]);
-    auto len = (v & 0x80) != 0 ? (v & 0x7f) << 8 | normal[++i] : v;
-    xsigned -= len;
-    if (xsigned < 0) break;
-    current = !current;
-  }
-  return current;
-}
-
-// Returns true iff the code point cp is printable.
-// This code is generated by support/printable.py.
-inline auto is_printable(uint32_t cp) -> bool {
-  static constexpr singleton singletons0[] = {
-      {0x00, 1},  {0x03, 5},  {0x05, 6},  {0x06, 3},  {0x07, 6},  {0x08, 8},
-      {0x09, 17}, {0x0a, 28}, {0x0b, 25}, {0x0c, 20}, {0x0d, 16}, {0x0e, 13},
-      {0x0f, 4},  {0x10, 3},  {0x12, 18}, {0x13, 9},  {0x16, 1},  {0x17, 5},
-      {0x18, 2},  {0x19, 3},  {0x1a, 7},  {0x1c, 2},  {0x1d, 1},  {0x1f, 22},
-      {0x20, 3},  {0x2b, 3},  {0x2c, 2},  {0x2d, 11}, {0x2e, 1},  {0x30, 3},
-      {0x31, 2},  {0x32, 1},  {0xa7, 2},  {0xa9, 2},  {0xaa, 4},  {0xab, 8},
-      {0xfa, 2},  {0xfb, 5},  {0xfd, 4},  {0xfe, 3},  {0xff, 9},
-  };
-  static constexpr unsigned char singletons0_lower[] = {
-      0xad, 0x78, 0x79, 0x8b, 0x8d, 0xa2, 0x30, 0x57, 0x58, 0x8b, 0x8c, 0x90,
-      0x1c, 0x1d, 0xdd, 0x0e, 0x0f, 0x4b, 0x4c, 0xfb, 0xfc, 0x2e, 0x2f, 0x3f,
-      0x5c, 0x5d, 0x5f, 0xb5, 0xe2, 0x84, 0x8d, 0x8e, 0x91, 0x92, 0xa9, 0xb1,
-      0xba, 0xbb, 0xc5, 0xc6, 0xc9, 0xca, 0xde, 0xe4, 0xe5, 0xff, 0x00, 0x04,
-      0x11, 0x12, 0x29, 0x31, 0x34, 0x37, 0x3a, 0x3b, 0x3d, 0x49, 0x4a, 0x5d,
-      0x84, 0x8e, 0x92, 0xa9, 0xb1, 0xb4, 0xba, 0xbb, 0xc6, 0xca, 0xce, 0xcf,
-      0xe4, 0xe5, 0x00, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
-      0x3b, 0x45, 0x46, 0x49, 0x4a, 0x5e, 0x64, 0x65, 0x84, 0x91, 0x9b, 0x9d,
-      0xc9, 0xce, 0xcf, 0x0d, 0x11, 0x29, 0x45, 0x49, 0x57, 0x64, 0x65, 0x8d,
-      0x91, 0xa9, 0xb4, 0xba, 0xbb, 0xc5, 0xc9, 0xdf, 0xe4, 0xe5, 0xf0, 0x0d,
-      0x11, 0x45, 0x49, 0x64, 0x65, 0x80, 0x84, 0xb2, 0xbc, 0xbe, 0xbf, 0xd5,
-      0xd7, 0xf0, 0xf1, 0x83, 0x85, 0x8b, 0xa4, 0xa6, 0xbe, 0xbf, 0xc5, 0xc7,
-      0xce, 0xcf, 0xda, 0xdb, 0x48, 0x98, 0xbd, 0xcd, 0xc6, 0xce, 0xcf, 0x49,
-      0x4e, 0x4f, 0x57, 0x59, 0x5e, 0x5f, 0x89, 0x8e, 0x8f, 0xb1, 0xb6, 0xb7,
-      0xbf, 0xc1, 0xc6, 0xc7, 0xd7, 0x11, 0x16, 0x17, 0x5b, 0x5c, 0xf6, 0xf7,
-      0xfe, 0xff, 0x80, 0x0d, 0x6d, 0x71, 0xde, 0xdf, 0x0e, 0x0f, 0x1f, 0x6e,
-      0x6f, 0x1c, 0x1d, 0x5f, 0x7d, 0x7e, 0xae, 0xaf, 0xbb, 0xbc, 0xfa, 0x16,
-      0x17, 0x1e, 0x1f, 0x46, 0x47, 0x4e, 0x4f, 0x58, 0x5a, 0x5c, 0x5e, 0x7e,
-      0x7f, 0xb5, 0xc5, 0xd4, 0xd5, 0xdc, 0xf0, 0xf1, 0xf5, 0x72, 0x73, 0x8f,
-      0x74, 0x75, 0x96, 0x2f, 0x5f, 0x26, 0x2e, 0x2f, 0xa7, 0xaf, 0xb7, 0xbf,
-      0xc7, 0xcf, 0xd7, 0xdf, 0x9a, 0x40, 0x97, 0x98, 0x30, 0x8f, 0x1f, 0xc0,
-      0xc1, 0xce, 0xff, 0x4e, 0x4f, 0x5a, 0x5b, 0x07, 0x08, 0x0f, 0x10, 0x27,
-      0x2f, 0xee, 0xef, 0x6e, 0x6f, 0x37, 0x3d, 0x3f, 0x42, 0x45, 0x90, 0x91,
-      0xfe, 0xff, 0x53, 0x67, 0x75, 0xc8, 0xc9, 0xd0, 0xd1, 0xd8, 0xd9, 0xe7,
-      0xfe, 0xff,
-  };
-  static constexpr singleton singletons1[] = {
-      {0x00, 6},  {0x01, 1}, {0x03, 1},  {0x04, 2}, {0x08, 8},  {0x09, 2},
-      {0x0a, 5},  {0x0b, 2}, {0x0e, 4},  {0x10, 1}, {0x11, 2},  {0x12, 5},
-      {0x13, 17}, {0x14, 1}, {0x15, 2},  {0x17, 2}, {0x19, 13}, {0x1c, 5},
-      {0x1d, 8},  {0x24, 1}, {0x6a, 3},  {0x6b, 2}, {0xbc, 2},  {0xd1, 2},
-      {0xd4, 12}, {0xd5, 9}, {0xd6, 2},  {0xd7, 2}, {0xda, 1},  {0xe0, 5},
-      {0xe1, 2},  {0xe8, 2}, {0xee, 32}, {0xf0, 4}, {0xf8, 2},  {0xf9, 2},
-      {0xfa, 2},  {0xfb, 1},
-  };
-  static constexpr unsigned char singletons1_lower[] = {
-      0x0c, 0x27, 0x3b, 0x3e, 0x4e, 0x4f, 0x8f, 0x9e, 0x9e, 0x9f, 0x06, 0x07,
-      0x09, 0x36, 0x3d, 0x3e, 0x56, 0xf3, 0xd0, 0xd1, 0x04, 0x14, 0x18, 0x36,
-      0x37, 0x56, 0x57, 0x7f, 0xaa, 0xae, 0xaf, 0xbd, 0x35, 0xe0, 0x12, 0x87,
-      0x89, 0x8e, 0x9e, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
-      0x45, 0x46, 0x49, 0x4a, 0x4e, 0x4f, 0x64, 0x65, 0x5c, 0xb6, 0xb7, 0x1b,
-      0x1c, 0x07, 0x08, 0x0a, 0x0b, 0x14, 0x17, 0x36, 0x39, 0x3a, 0xa8, 0xa9,
-      0xd8, 0xd9, 0x09, 0x37, 0x90, 0x91, 0xa8, 0x07, 0x0a, 0x3b, 0x3e, 0x66,
-      0x69, 0x8f, 0x92, 0x6f, 0x5f, 0xee, 0xef, 0x5a, 0x62, 0x9a, 0x9b, 0x27,
-      0x28, 0x55, 0x9d, 0xa0, 0xa1, 0xa3, 0xa4, 0xa7, 0xa8, 0xad, 0xba, 0xbc,
-      0xc4, 0x06, 0x0b, 0x0c, 0x15, 0x1d, 0x3a, 0x3f, 0x45, 0x51, 0xa6, 0xa7,
-      0xcc, 0xcd, 0xa0, 0x07, 0x19, 0x1a, 0x22, 0x25, 0x3e, 0x3f, 0xc5, 0xc6,
-      0x04, 0x20, 0x23, 0x25, 0x26, 0x28, 0x33, 0x38, 0x3a, 0x48, 0x4a, 0x4c,
-      0x50, 0x53, 0x55, 0x56, 0x58, 0x5a, 0x5c, 0x5e, 0x60, 0x63, 0x65, 0x66,
-      0x6b, 0x73, 0x78, 0x7d, 0x7f, 0x8a, 0xa4, 0xaa, 0xaf, 0xb0, 0xc0, 0xd0,
-      0xae, 0xaf, 0x79, 0xcc, 0x6e, 0x6f, 0x93,
-  };
-  static constexpr unsigned char normal0[] = {
-      0x00, 0x20, 0x5f, 0x22, 0x82, 0xdf, 0x04, 0x82, 0x44, 0x08, 0x1b, 0x04,
-      0x06, 0x11, 0x81, 0xac, 0x0e, 0x80, 0xab, 0x35, 0x28, 0x0b, 0x80, 0xe0,
-      0x03, 0x19, 0x08, 0x01, 0x04, 0x2f, 0x04, 0x34, 0x04, 0x07, 0x03, 0x01,
-      0x07, 0x06, 0x07, 0x11, 0x0a, 0x50, 0x0f, 0x12, 0x07, 0x55, 0x07, 0x03,
-      0x04, 0x1c, 0x0a, 0x09, 0x03, 0x08, 0x03, 0x07, 0x03, 0x02, 0x03, 0x03,
-      0x03, 0x0c, 0x04, 0x05, 0x03, 0x0b, 0x06, 0x01, 0x0e, 0x15, 0x05, 0x3a,
-      0x03, 0x11, 0x07, 0x06, 0x05, 0x10, 0x07, 0x57, 0x07, 0x02, 0x07, 0x15,
-      0x0d, 0x50, 0x04, 0x43, 0x03, 0x2d, 0x03, 0x01, 0x04, 0x11, 0x06, 0x0f,
-      0x0c, 0x3a, 0x04, 0x1d, 0x25, 0x5f, 0x20, 0x6d, 0x04, 0x6a, 0x25, 0x80,
-      0xc8, 0x05, 0x82, 0xb0, 0x03, 0x1a, 0x06, 0x82, 0xfd, 0x03, 0x59, 0x07,
-      0x15, 0x0b, 0x17, 0x09, 0x14, 0x0c, 0x14, 0x0c, 0x6a, 0x06, 0x0a, 0x06,
-      0x1a, 0x06, 0x59, 0x07, 0x2b, 0x05, 0x46, 0x0a, 0x2c, 0x04, 0x0c, 0x04,
-      0x01, 0x03, 0x31, 0x0b, 0x2c, 0x04, 0x1a, 0x06, 0x0b, 0x03, 0x80, 0xac,
-      0x06, 0x0a, 0x06, 0x21, 0x3f, 0x4c, 0x04, 0x2d, 0x03, 0x74, 0x08, 0x3c,
-      0x03, 0x0f, 0x03, 0x3c, 0x07, 0x38, 0x08, 0x2b, 0x05, 0x82, 0xff, 0x11,
-      0x18, 0x08, 0x2f, 0x11, 0x2d, 0x03, 0x20, 0x10, 0x21, 0x0f, 0x80, 0x8c,
-      0x04, 0x82, 0x97, 0x19, 0x0b, 0x15, 0x88, 0x94, 0x05, 0x2f, 0x05, 0x3b,
-      0x07, 0x02, 0x0e, 0x18, 0x09, 0x80, 0xb3, 0x2d, 0x74, 0x0c, 0x80, 0xd6,
-      0x1a, 0x0c, 0x05, 0x80, 0xff, 0x05, 0x80, 0xdf, 0x0c, 0xee, 0x0d, 0x03,
-      0x84, 0x8d, 0x03, 0x37, 0x09, 0x81, 0x5c, 0x14, 0x80, 0xb8, 0x08, 0x80,
-      0xcb, 0x2a, 0x38, 0x03, 0x0a, 0x06, 0x38, 0x08, 0x46, 0x08, 0x0c, 0x06,
-      0x74, 0x0b, 0x1e, 0x03, 0x5a, 0x04, 0x59, 0x09, 0x80, 0x83, 0x18, 0x1c,
-      0x0a, 0x16, 0x09, 0x4c, 0x04, 0x80, 0x8a, 0x06, 0xab, 0xa4, 0x0c, 0x17,
-      0x04, 0x31, 0xa1, 0x04, 0x81, 0xda, 0x26, 0x07, 0x0c, 0x05, 0x05, 0x80,
-      0xa5, 0x11, 0x81, 0x6d, 0x10, 0x78, 0x28, 0x2a, 0x06, 0x4c, 0x04, 0x80,
-      0x8d, 0x04, 0x80, 0xbe, 0x03, 0x1b, 0x03, 0x0f, 0x0d,
-  };
-  static constexpr unsigned char normal1[] = {
-      0x5e, 0x22, 0x7b, 0x05, 0x03, 0x04, 0x2d, 0x03, 0x66, 0x03, 0x01, 0x2f,
-      0x2e, 0x80, 0x82, 0x1d, 0x03, 0x31, 0x0f, 0x1c, 0x04, 0x24, 0x09, 0x1e,
-      0x05, 0x2b, 0x05, 0x44, 0x04, 0x0e, 0x2a, 0x80, 0xaa, 0x06, 0x24, 0x04,
-      0x24, 0x04, 0x28, 0x08, 0x34, 0x0b, 0x01, 0x80, 0x90, 0x81, 0x37, 0x09,
-      0x16, 0x0a, 0x08, 0x80, 0x98, 0x39, 0x03, 0x63, 0x08, 0x09, 0x30, 0x16,
-      0x05, 0x21, 0x03, 0x1b, 0x05, 0x01, 0x40, 0x38, 0x04, 0x4b, 0x05, 0x2f,
-      0x04, 0x0a, 0x07, 0x09, 0x07, 0x40, 0x20, 0x27, 0x04, 0x0c, 0x09, 0x36,
-      0x03, 0x3a, 0x05, 0x1a, 0x07, 0x04, 0x0c, 0x07, 0x50, 0x49, 0x37, 0x33,
-      0x0d, 0x33, 0x07, 0x2e, 0x08, 0x0a, 0x81, 0x26, 0x52, 0x4e, 0x28, 0x08,
-      0x2a, 0x56, 0x1c, 0x14, 0x17, 0x09, 0x4e, 0x04, 0x1e, 0x0f, 0x43, 0x0e,
-      0x19, 0x07, 0x0a, 0x06, 0x48, 0x08, 0x27, 0x09, 0x75, 0x0b, 0x3f, 0x41,
-      0x2a, 0x06, 0x3b, 0x05, 0x0a, 0x06, 0x51, 0x06, 0x01, 0x05, 0x10, 0x03,
-      0x05, 0x80, 0x8b, 0x62, 0x1e, 0x48, 0x08, 0x0a, 0x80, 0xa6, 0x5e, 0x22,
-      0x45, 0x0b, 0x0a, 0x06, 0x0d, 0x13, 0x39, 0x07, 0x0a, 0x36, 0x2c, 0x04,
-      0x10, 0x80, 0xc0, 0x3c, 0x64, 0x53, 0x0c, 0x48, 0x09, 0x0a, 0x46, 0x45,
-      0x1b, 0x48, 0x08, 0x53, 0x1d, 0x39, 0x81, 0x07, 0x46, 0x0a, 0x1d, 0x03,
-      0x47, 0x49, 0x37, 0x03, 0x0e, 0x08, 0x0a, 0x06, 0x39, 0x07, 0x0a, 0x81,
-      0x36, 0x19, 0x80, 0xb7, 0x01, 0x0f, 0x32, 0x0d, 0x83, 0x9b, 0x66, 0x75,
-      0x0b, 0x80, 0xc4, 0x8a, 0xbc, 0x84, 0x2f, 0x8f, 0xd1, 0x82, 0x47, 0xa1,
-      0xb9, 0x82, 0x39, 0x07, 0x2a, 0x04, 0x02, 0x60, 0x26, 0x0a, 0x46, 0x0a,
-      0x28, 0x05, 0x13, 0x82, 0xb0, 0x5b, 0x65, 0x4b, 0x04, 0x39, 0x07, 0x11,
-      0x40, 0x05, 0x0b, 0x02, 0x0e, 0x97, 0xf8, 0x08, 0x84, 0xd6, 0x2a, 0x09,
-      0xa2, 0xf7, 0x81, 0x1f, 0x31, 0x03, 0x11, 0x04, 0x08, 0x81, 0x8c, 0x89,
-      0x04, 0x6b, 0x05, 0x0d, 0x03, 0x09, 0x07, 0x10, 0x93, 0x60, 0x80, 0xf6,
-      0x0a, 0x73, 0x08, 0x6e, 0x17, 0x46, 0x80, 0x9a, 0x14, 0x0c, 0x57, 0x09,
-      0x19, 0x80, 0x87, 0x81, 0x47, 0x03, 0x85, 0x42, 0x0f, 0x15, 0x85, 0x50,
-      0x2b, 0x80, 0xd5, 0x2d, 0x03, 0x1a, 0x04, 0x02, 0x81, 0x70, 0x3a, 0x05,
-      0x01, 0x85, 0x00, 0x80, 0xd7, 0x29, 0x4c, 0x04, 0x0a, 0x04, 0x02, 0x83,
-      0x11, 0x44, 0x4c, 0x3d, 0x80, 0xc2, 0x3c, 0x06, 0x01, 0x04, 0x55, 0x05,
-      0x1b, 0x34, 0x02, 0x81, 0x0e, 0x2c, 0x04, 0x64, 0x0c, 0x56, 0x0a, 0x80,
-      0xae, 0x38, 0x1d, 0x0d, 0x2c, 0x04, 0x09, 0x07, 0x02, 0x0e, 0x06, 0x80,
-      0x9a, 0x83, 0xd8, 0x08, 0x0d, 0x03, 0x0d, 0x03, 0x74, 0x0c, 0x59, 0x07,
-      0x0c, 0x14, 0x0c, 0x04, 0x38, 0x08, 0x0a, 0x06, 0x28, 0x08, 0x22, 0x4e,
-      0x81, 0x54, 0x0c, 0x15, 0x03, 0x03, 0x05, 0x07, 0x09, 0x19, 0x07, 0x07,
-      0x09, 0x03, 0x0d, 0x07, 0x29, 0x80, 0xcb, 0x25, 0x0a, 0x84, 0x06,
-  };
-  auto lower = static_cast<uint16_t>(cp);
-  if (cp < 0x10000) {
-    return is_printable(lower, singletons0,
-                        sizeof(singletons0) / sizeof(*singletons0),
-                        singletons0_lower, normal0, sizeof(normal0));
-  }
-  if (cp < 0x20000) {
-    return is_printable(lower, singletons1,
-                        sizeof(singletons1) / sizeof(*singletons1),
-                        singletons1_lower, normal1, sizeof(normal1));
-  }
-  if (0x2a6de <= cp && cp < 0x2a700) return false;
-  if (0x2b735 <= cp && cp < 0x2b740) return false;
-  if (0x2b81e <= cp && cp < 0x2b820) return false;
-  if (0x2cea2 <= cp && cp < 0x2ceb0) return false;
-  if (0x2ebe1 <= cp && cp < 0x2f800) return false;
-  if (0x2fa1e <= cp && cp < 0x30000) return false;
-  if (0x3134b <= cp && cp < 0xe0100) return false;
-  if (0xe01f0 <= cp && cp < 0x110000) return false;
-  return cp < 0x110000;
-}
-
-inline auto needs_escape(uint32_t cp) -> bool {
-  return cp < 0x20 || cp == 0x7f || cp == '"' || cp == '\\' ||
-         !is_printable(cp);
-}
-
-template <typename Char> struct find_escape_result {
-  const Char* begin;
-  const Char* end;
-  uint32_t cp;
-};
-
-template <typename Char>
-auto find_escape(const Char* begin, const Char* end)
-    -> find_escape_result<Char> {
-  for (; begin != end; ++begin) {
-    auto cp = static_cast<typename std::make_unsigned<Char>::type>(*begin);
-    if (sizeof(Char) == 1 && cp >= 0x80) continue;
-    if (needs_escape(cp)) return {begin, begin + 1, cp};
-  }
-  return {begin, nullptr, 0};
-}
-
-inline auto find_escape(const char* begin, const char* end)
-    -> find_escape_result<char> {
-  if (!is_utf8()) return find_escape<char>(begin, end);
-  auto result = find_escape_result<char>{end, nullptr, 0};
-  for_each_codepoint(string_view(begin, to_unsigned(end - begin)),
-                     [&](uint32_t cp, string_view sv) {
-                       if (needs_escape(cp)) {
-                         result = {sv.begin(), sv.end(), cp};
-                         return false;
-                       }
-                       return true;
-                     });
-  return result;
-}
-
 template <typename Char, typename OutputIt>
 auto write_range_entry(OutputIt out, basic_string_view<Char> str) -> OutputIt {
-  *out++ = '"';
-  auto begin = str.begin(), end = str.end();
-  do {
-    auto escape = find_escape(begin, end);
-    out = copy_str<Char>(begin, escape.begin, out);
-    begin = escape.end;
-    if (!begin) break;
-    auto c = static_cast<Char>(escape.cp);
-    switch (escape.cp) {
-    case '\n':
-      *out++ = '\\';
-      c = 'n';
-      break;
-    case '\r':
-      *out++ = '\\';
-      c = 'r';
-      break;
-    case '\t':
-      *out++ = '\\';
-      c = 't';
-      break;
-    case '"':
-      FMT_FALLTHROUGH;
-    case '\\':
-      *out++ = '\\';
-      break;
-    default:
-      if (is_utf8()) {
-        if (escape.cp < 0x100) {
-          out = format_to(out, "\\x{:02x}", escape.cp);
-          continue;
-        }
-        if (escape.cp < 0x10000) {
-          out = format_to(out, "\\u{:04x}", escape.cp);
-          continue;
-        }
-        if (escape.cp < 0x110000) {
-          out = format_to(out, "\\U{:08x}", escape.cp);
-          continue;
-        }
-      }
-      for (Char escape_char : basic_string_view<Char>(
-               escape.begin, to_unsigned(escape.end - escape.begin))) {
-        out = format_to(
-            out, "\\x{:02x}",
-            static_cast<typename std::make_unsigned<Char>::type>(escape_char));
-      }
-      continue;
-    }
-    *out++ = c;
-  } while (begin != end);
-  *out++ = '"';
-  return out;
+  return write_escaped_string(out, str);
 }
 
 template <typename Char, typename OutputIt, typename T,
@@ -523,10 +298,7 @@ inline auto write_range_entry(OutputIt out, const T& str) -> OutputIt {
 template <typename Char, typename OutputIt, typename Arg,
           FMT_ENABLE_IF(std::is_same<Arg, Char>::value)>
 OutputIt write_range_entry(OutputIt out, const Arg v) {
-  *out++ = '\'';
-  *out++ = v;
-  *out++ = '\'';
-  return out;
+  return write_escaped_char(out, v);
 }
 
 template <
@@ -540,12 +312,19 @@ OutputIt write_range_entry(OutputIt out, const Arg& v) {
 }  // namespace detail
 
 template <typename T> struct is_tuple_like {
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       detail::is_tuple_like_<T>::value && !detail::is_range_<T>::value;
 };
 
+template <typename T, typename C> struct is_tuple_formattable {
+  static constexpr const bool value =
+      detail::is_tuple_formattable_<T, C>::value;
+};
+
 template <typename TupleT, typename Char>
-struct formatter<TupleT, Char, enable_if_t<fmt::is_tuple_like<TupleT>::value>> {
+struct formatter<TupleT, Char,
+                 enable_if_t<fmt::is_tuple_like<TupleT>::value &&
+                             fmt::is_tuple_formattable<TupleT, Char>::value>> {
  private:
   // C++11 generic lambda for format().
   template <typename FormatContext> struct format_each {
@@ -565,7 +344,8 @@ struct formatter<TupleT, Char, enable_if_t<fmt::is_tuple_like<TupleT>::value>> {
   }
 
   template <typename FormatContext = format_context>
-  auto format(const TupleT& values, FormatContext& ctx) -> decltype(ctx.out()) {
+  auto format(const TupleT& values, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
     auto out = ctx.out();
     *out++ = '(';
     detail::for_each(values, format_each<FormatContext>{0, out});
@@ -575,50 +355,101 @@ struct formatter<TupleT, Char, enable_if_t<fmt::is_tuple_like<TupleT>::value>> {
 };
 
 template <typename T, typename Char> struct is_range {
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       detail::is_range_<T>::value && !detail::is_std_string_like<T>::value &&
       !detail::is_map<T>::value &&
       !std::is_convertible<T, std::basic_string<Char>>::value &&
       !std::is_constructible<detail::std_string_view<Char>, T>::value;
 };
 
-template <typename T, typename Char>
+namespace detail {
+template <typename Context> struct range_mapper {
+  using mapper = arg_mapper<Context>;
+
+  template <typename T,
+            FMT_ENABLE_IF(has_formatter<remove_cvref_t<T>, Context>::value)>
+  static auto map(T&& value) -> T&& {
+    return static_cast<T&&>(value);
+  }
+  template <typename T,
+            FMT_ENABLE_IF(!has_formatter<remove_cvref_t<T>, Context>::value)>
+  static auto map(T&& value)
+      -> decltype(mapper().map(static_cast<T&&>(value))) {
+    return mapper().map(static_cast<T&&>(value));
+  }
+};
+
+template <typename Char, typename Element>
+using range_formatter_type = conditional_t<
+    is_formattable<Element, Char>::value,
+    formatter<remove_cvref_t<decltype(range_mapper<buffer_context<Char>>{}.map(
+                  std::declval<Element>()))>,
+              Char>,
+    fallback_formatter<Element, Char>>;
+
+template <typename R>
+using maybe_const_range =
+    conditional_t<has_const_begin_end<R>::value, const R, R>;
+}  // namespace detail
+
+template <typename R, typename Char>
 struct formatter<
-    T, Char,
+    R, Char,
     enable_if_t<
-        fmt::is_range<T, Char>::value
-// Workaround a bug in MSVC 2019 and earlier.
-#if !FMT_MSC_VER
-        && (is_formattable<detail::value_type<T>, Char>::value ||
-            detail::has_fallback_formatter<detail::value_type<T>, Char>::value)
+        conjunction<fmt::is_range<R, Char>
+// Workaround a bug in MSVC 2017 and earlier.
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1920
+        ,
+        disjunction<
+          is_formattable<detail::uncvref_type<detail::maybe_const_range<R>>,
+                         Char>,
+          detail::has_fallback_formatter<
+             detail::uncvref_type<detail::maybe_const_range<R>>, Char>
+        >
 #endif
+        >::value
         >> {
+
+  using range_type = detail::maybe_const_range<R>;
+  using formatter_type =
+      detail::range_formatter_type<Char, detail::uncvref_type<range_type>>;
+  formatter_type underlying_;
+  bool custom_specs_ = false;
+
   template <typename ParseContext>
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return ctx.begin();
+    auto it = ctx.begin();
+    auto end = ctx.end();
+    if (it == end || *it == '}') return it;
+
+    if (*it != ':')
+      FMT_THROW(format_error("no top-level range formatters supported"));
+
+    custom_specs_ = true;
+    ++it;
+    ctx.advance_to(it);
+    return underlying_.parse(ctx);
   }
 
-  template <
-      typename FormatContext, typename U,
-      FMT_ENABLE_IF(
-          std::is_same<U, conditional_t<detail::has_const_begin_end<T>::value,
-                                        const T, T>>::value)>
-  auto format(U& range, FormatContext& ctx) -> decltype(ctx.out()) {
-#ifdef FMT_DEPRECATED_BRACED_RANGES
-    Char prefix = '{';
-    Char postfix = '}';
-#else
-    Char prefix = detail::is_set<T>::value ? '{' : '[';
-    Char postfix = detail::is_set<T>::value ? '}' : ']';
-#endif
+  template <typename FormatContext>
+  auto format(range_type& range, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    Char prefix = detail::is_set<R>::value ? '{' : '[';
+    Char postfix = detail::is_set<R>::value ? '}' : ']';
+    detail::range_mapper<buffer_context<Char>> mapper;
     auto out = ctx.out();
     *out++ = prefix;
     int i = 0;
-    auto it = std::begin(range);
-    auto end = std::end(range);
+    auto it = detail::range_begin(range);
+    auto end = detail::range_end(range);
     for (; it != end; ++it) {
       if (i > 0) out = detail::write_delimiter(out);
-      out = detail::write_range_entry<Char>(out, *it);
+      if (custom_specs_) {
+        ctx.advance_to(out);
+        out = underlying_.format(mapper.map(*it), ctx);
+      } else {
+        out = detail::write_range_entry<Char>(out, *it);
+      }
       ++i;
     }
     *out++ = postfix;
@@ -629,14 +460,21 @@ struct formatter<
 template <typename T, typename Char>
 struct formatter<
     T, Char,
-    enable_if_t<
-        detail::is_map<T>::value
-// Workaround a bug in MSVC 2019 and earlier.
-#if !FMT_MSC_VER
-        && (is_formattable<detail::value_type<T>, Char>::value ||
-            detail::has_fallback_formatter<detail::value_type<T>, Char>::value)
+    enable_if_t<conjunction<detail::is_map<T>
+// Workaround a bug in MSVC 2017 and earlier.
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1920
+        ,
+        disjunction<
+          is_formattable<detail::uncvref_first_type<T>, Char>,
+          detail::has_fallback_formatter<detail::uncvref_first_type<T>, Char>
+        >,
+        disjunction<
+          is_formattable<detail::uncvref_second_type<T>, Char>,
+          detail::has_fallback_formatter<detail::uncvref_second_type<T>, Char>
+        >
 #endif
-        >> {
+    >::value
+    >> {
   template <typename ParseContext>
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     return ctx.begin();
@@ -647,7 +485,7 @@ struct formatter<
       FMT_ENABLE_IF(
           std::is_same<U, conditional_t<detail::has_const_begin_end<T>::value,
                                         const T, T>>::value)>
-  auto format(U& map, FormatContext& ctx) -> decltype(ctx.out()) {
+  auto format(U& map, FormatContext& ctx) const -> decltype(ctx.out()) {
     auto out = ctx.out();
     *out++ = '{';
     int i = 0;
diff --git a/src/fmt/std.h b/src/fmt/std.h
new file mode 100644
index 0000000000..227f484112
--- /dev/null
+++ b/src/fmt/std.h
@@ -0,0 +1,176 @@
+// Formatting library for C++ - formatters for standard library types
+//
+// Copyright (c) 2012 - present, Victor Zverovich
+// All rights reserved.
+//
+// For the license information refer to format.h.
+
+#ifndef FMT_STD_H_
+#define FMT_STD_H_
+
+#include <thread>
+#include <type_traits>
+#include <utility>
+
+#include "ostream.h"
+
+#if FMT_HAS_INCLUDE(<version>)
+#  include <version>
+#endif
+// Checking FMT_CPLUSPLUS for warning suppression in MSVC.
+#if FMT_CPLUSPLUS >= 201703L
+#  if FMT_HAS_INCLUDE(<filesystem>)
+#    include <filesystem>
+#  endif
+#  if FMT_HAS_INCLUDE(<variant>)
+#    include <variant>
+#  endif
+#endif
+
+#ifdef __cpp_lib_filesystem
+FMT_BEGIN_NAMESPACE
+
+namespace detail {
+
+template <typename Char>
+void write_escaped_path(basic_memory_buffer<Char>& quoted,
+                        const std::filesystem::path& p) {
+  write_escaped_string<Char>(std::back_inserter(quoted), p.string<Char>());
+}
+#  ifdef _WIN32
+template <>
+inline void write_escaped_path<char>(basic_memory_buffer<char>& quoted,
+                                     const std::filesystem::path& p) {
+  auto s = p.u8string();
+  write_escaped_string<char>(
+      std::back_inserter(quoted),
+      string_view(reinterpret_cast<const char*>(s.c_str()), s.size()));
+}
+#  endif
+template <>
+inline void write_escaped_path<std::filesystem::path::value_type>(
+    basic_memory_buffer<std::filesystem::path::value_type>& quoted,
+    const std::filesystem::path& p) {
+  write_escaped_string<std::filesystem::path::value_type>(
+      std::back_inserter(quoted), p.native());
+}
+
+}  // namespace detail
+
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1920
+// For MSVC 2017 and earlier using the partial specialization
+// would cause an ambiguity error, therefore we provide it only
+// conditionally.
+template <typename Char>
+struct formatter<std::filesystem::path, Char>
+    : formatter<basic_string_view<Char>> {
+  template <typename FormatContext>
+  auto format(const std::filesystem::path& p, FormatContext& ctx) const ->
+      typename FormatContext::iterator {
+    basic_memory_buffer<Char> quoted;
+    detail::write_escaped_path(quoted, p);
+    return formatter<basic_string_view<Char>>::format(
+        basic_string_view<Char>(quoted.data(), quoted.size()), ctx);
+  }
+};
+#endif
+FMT_END_NAMESPACE
+#endif
+
+FMT_BEGIN_NAMESPACE
+template <typename Char>
+struct formatter<std::thread::id, Char> : basic_ostream_formatter<Char> {};
+FMT_END_NAMESPACE
+
+#ifdef __cpp_lib_variant
+FMT_BEGIN_NAMESPACE
+template <typename Char> struct formatter<std::monostate, Char> {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return ctx.begin();
+  }
+
+  template <typename FormatContext>
+  auto format(const std::monostate&, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    auto out = ctx.out();
+    out = detail::write<Char>(out, "monostate");
+    return out;
+  }
+};
+
+namespace detail {
+
+template <typename T>
+using variant_index_sequence =
+    std::make_index_sequence<std::variant_size<T>::value>;
+
+// variant_size and variant_alternative check.
+template <typename T, typename U = void>
+struct is_variant_like_ : std::false_type {};
+template <typename T>
+struct is_variant_like_<T, std::void_t<decltype(std::variant_size<T>::value)>>
+    : std::true_type {};
+
+// formattable element check
+template <typename T, typename C> class is_variant_formattable_ {
+  template <std::size_t... I>
+  static std::conjunction<
+      is_formattable<std::variant_alternative_t<I, T>, C>...>
+      check(std::index_sequence<I...>);
+
+ public:
+  static constexpr const bool value =
+      decltype(check(variant_index_sequence<T>{}))::value;
+};
+
+template <typename Char, typename OutputIt, typename T>
+auto write_variant_alternative(OutputIt out, const T& v) -> OutputIt {
+  if constexpr (is_string<T>::value)
+    return write_escaped_string<Char>(out, detail::to_string_view(v));
+  else if constexpr (std::is_same_v<T, Char>)
+    return write_escaped_char(out, v);
+  else
+    return write<Char>(out, v);
+}
+
+}  // namespace detail
+
+template <typename T> struct is_variant_like {
+  static constexpr const bool value = detail::is_variant_like_<T>::value;
+};
+
+template <typename T, typename C> struct is_variant_formattable {
+  static constexpr const bool value =
+      detail::is_variant_formattable_<T, C>::value;
+};
+
+template <typename Variant, typename Char>
+struct formatter<
+    Variant, Char,
+    std::enable_if_t<std::conjunction_v<
+        is_variant_like<Variant>, is_variant_formattable<Variant, Char>>>> {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return ctx.begin();
+  }
+
+  template <typename FormatContext>
+  auto format(const Variant& value, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    auto out = ctx.out();
+
+    out = detail::write<Char>(out, "variant(");
+    std::visit(
+        [&](const auto& v) {
+          out = detail::write_variant_alternative<Char>(out, v);
+        },
+        value);
+    *out++ = ')';
+    return out;
+  }
+};
+FMT_END_NAMESPACE
+#endif
+
+#endif  // FMT_STD_H_
diff --git a/src/fmt/xchar.h b/src/fmt/xchar.h
index 55825077f8..2865b76efc 100644
--- a/src/fmt/xchar.h
+++ b/src/fmt/xchar.h
@@ -47,12 +47,7 @@ constexpr format_arg_store<wformat_context, Args...> make_wformat_args(
 }
 
 inline namespace literals {
-constexpr auto operator"" _format(const wchar_t* s, size_t n)
-    -> detail::udl_formatter<wchar_t> {
-  return {{s, n}};
-}
-
-#if FMT_USE_USER_DEFINED_LITERALS && !FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_USER_DEFINED_LITERALS && !FMT_USE_NONTYPE_TEMPLATE_ARGS
 constexpr detail::udl_arg<wchar_t> operator"" _a(const wchar_t* s, size_t) {
   return {s};
 }
@@ -87,13 +82,23 @@ auto vformat(basic_string_view<Char> format_str,
   return to_string(buffer);
 }
 
+#if !FMT_GCC_VERSION || FMT_GCC_VERSION >= 409
+template <typename... Args>
+using wformat_string = basic_format_string<wchar_t, type_identity_t<Args>...>;
+#endif
+
+template <typename... T>
+auto format(wformat_string<T...> fmt, T&&... args) -> std::wstring {
+  return vformat(fmt, fmt::make_wformat_args(args...));
+}
+
 // Pass char_t as a default template parameter instead of using
 // std::basic_string<char_t<S>> to reduce the symbol size.
 template <typename S, typename... Args, typename Char = char_t<S>,
           FMT_ENABLE_IF(!std::is_same<Char, char>::value)>
 auto format(const S& format_str, Args&&... args) -> std::basic_string<Char> {
-  const auto& vargs = fmt::make_args_checked<Args...>(format_str, args...);
-  return vformat(to_string_view(format_str), vargs);
+  return vformat(detail::to_string_view(format_str),
+                 fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename Locale, typename S, typename Char = char_t<S>,
@@ -103,7 +108,7 @@ inline auto vformat(
     const Locale& loc, const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args)
     -> std::basic_string<Char> {
-  return detail::vformat(loc, to_string_view(format_str), args);
+  return detail::vformat(loc, detail::to_string_view(format_str), args);
 }
 
 template <typename Locale, typename S, typename... Args,
@@ -112,8 +117,8 @@ template <typename Locale, typename S, typename... Args,
                             detail::is_exotic_char<Char>::value)>
 inline auto format(const Locale& loc, const S& format_str, Args&&... args)
     -> std::basic_string<Char> {
-  return detail::vformat(loc, to_string_view(format_str),
-                         fmt::make_args_checked<Args...>(format_str, args...));
+  return detail::vformat(loc, detail::to_string_view(format_str),
+                         fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename OutputIt, typename S, typename Char = char_t<S>,
@@ -123,7 +128,7 @@ auto vformat_to(OutputIt out, const S& format_str,
                 basic_format_args<buffer_context<type_identity_t<Char>>> args)
     -> OutputIt {
   auto&& buf = detail::get_buffer<Char>(out);
-  detail::vformat_to(buf, to_string_view(format_str), args);
+  detail::vformat_to(buf, detail::to_string_view(format_str), args);
   return detail::get_iterator(buf);
 }
 
@@ -132,18 +137,8 @@ template <typename OutputIt, typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
                             detail::is_exotic_char<Char>::value)>
 inline auto format_to(OutputIt out, const S& fmt, Args&&... args) -> OutputIt {
-  const auto& vargs = fmt::make_args_checked<Args...>(fmt, args...);
-  return vformat_to(out, to_string_view(fmt), vargs);
-}
-
-template <typename S, typename... Args, typename Char, size_t SIZE,
-          typename Allocator, FMT_ENABLE_IF(detail::is_string<S>::value)>
-FMT_DEPRECATED auto format_to(basic_memory_buffer<Char, SIZE, Allocator>& buf,
-                              const S& format_str, Args&&... args) ->
-    typename buffer_context<Char>::iterator {
-  const auto& vargs = fmt::make_args_checked<Args...>(format_str, args...);
-  detail::vformat_to(buf, to_string_view(format_str), vargs, {});
-  return detail::buffer_appender<Char>(buf);
+  return vformat_to(out, detail::to_string_view(fmt),
+                    fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename Locale, typename S, typename OutputIt, typename... Args,
@@ -155,7 +150,8 @@ inline auto vformat_to(
     OutputIt out, const Locale& loc, const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) -> OutputIt {
   auto&& buf = detail::get_buffer<Char>(out);
-  vformat_to(buf, to_string_view(format_str), args, detail::locale_ref(loc));
+  vformat_to(buf, detail::to_string_view(format_str), args,
+             detail::locale_ref(loc));
   return detail::get_iterator(buf);
 }
 
@@ -167,8 +163,8 @@ template <
 inline auto format_to(OutputIt out, const Locale& loc, const S& format_str,
                       Args&&... args) ->
     typename std::enable_if<enable, OutputIt>::type {
-  const auto& vargs = fmt::make_args_checked<Args...>(format_str, args...);
-  return vformat_to(out, loc, to_string_view(format_str), vargs);
+  return vformat_to(out, loc, to_string_view(format_str),
+                    fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename OutputIt, typename Char, typename... Args,
@@ -190,16 +186,16 @@ template <typename OutputIt, typename S, typename... Args,
                             detail::is_exotic_char<Char>::value)>
 inline auto format_to_n(OutputIt out, size_t n, const S& fmt,
                         const Args&... args) -> format_to_n_result<OutputIt> {
-  const auto& vargs = fmt::make_args_checked<Args...>(fmt, args...);
-  return vformat_to_n(out, n, to_string_view(fmt), vargs);
+  return vformat_to_n(out, n, detail::to_string_view(fmt),
+                      fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename S, typename... Args, typename Char = char_t<S>,
           FMT_ENABLE_IF(detail::is_exotic_char<Char>::value)>
 inline auto formatted_size(const S& fmt, Args&&... args) -> size_t {
   detail::counting_buffer<Char> buf;
-  const auto& vargs = fmt::make_args_checked<Args...>(fmt, args...);
-  detail::vformat_to(buf, to_string_view(fmt), vargs);
+  detail::vformat_to(buf, detail::to_string_view(fmt),
+                     fmt::make_format_args<buffer_context<Char>>(args...));
   return buf.count();
 }
 
diff --git a/src/fmtlib_format.cpp b/src/fmtlib_format.cpp
index 8978dab8bc..c2277a114e 100644
--- a/src/fmtlib_format.cpp
+++ b/src/fmtlib_format.cpp
@@ -11,115 +11,38 @@
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
-// DEPRECATED!
-template <typename T = void> struct basic_data {
-  FMT_API static constexpr const char digits[100][2] = {
-      {'0', '0'}, {'0', '1'}, {'0', '2'}, {'0', '3'}, {'0', '4'}, {'0', '5'},
-      {'0', '6'}, {'0', '7'}, {'0', '8'}, {'0', '9'}, {'1', '0'}, {'1', '1'},
-      {'1', '2'}, {'1', '3'}, {'1', '4'}, {'1', '5'}, {'1', '6'}, {'1', '7'},
-      {'1', '8'}, {'1', '9'}, {'2', '0'}, {'2', '1'}, {'2', '2'}, {'2', '3'},
-      {'2', '4'}, {'2', '5'}, {'2', '6'}, {'2', '7'}, {'2', '8'}, {'2', '9'},
-      {'3', '0'}, {'3', '1'}, {'3', '2'}, {'3', '3'}, {'3', '4'}, {'3', '5'},
-      {'3', '6'}, {'3', '7'}, {'3', '8'}, {'3', '9'}, {'4', '0'}, {'4', '1'},
-      {'4', '2'}, {'4', '3'}, {'4', '4'}, {'4', '5'}, {'4', '6'}, {'4', '7'},
-      {'4', '8'}, {'4', '9'}, {'5', '0'}, {'5', '1'}, {'5', '2'}, {'5', '3'},
-      {'5', '4'}, {'5', '5'}, {'5', '6'}, {'5', '7'}, {'5', '8'}, {'5', '9'},
-      {'6', '0'}, {'6', '1'}, {'6', '2'}, {'6', '3'}, {'6', '4'}, {'6', '5'},
-      {'6', '6'}, {'6', '7'}, {'6', '8'}, {'6', '9'}, {'7', '0'}, {'7', '1'},
-      {'7', '2'}, {'7', '3'}, {'7', '4'}, {'7', '5'}, {'7', '6'}, {'7', '7'},
-      {'7', '8'}, {'7', '9'}, {'8', '0'}, {'8', '1'}, {'8', '2'}, {'8', '3'},
-      {'8', '4'}, {'8', '5'}, {'8', '6'}, {'8', '7'}, {'8', '8'}, {'8', '9'},
-      {'9', '0'}, {'9', '1'}, {'9', '2'}, {'9', '3'}, {'9', '4'}, {'9', '5'},
-      {'9', '6'}, {'9', '7'}, {'9', '8'}, {'9', '9'}};
-  FMT_API static constexpr const char hex_digits[] = "0123456789abcdef";
-  FMT_API static constexpr const char signs[4] = {0, '-', '+', ' '};
-  FMT_API static constexpr const char left_padding_shifts[5] = {31, 31, 0, 1,
-                                                                0};
-  FMT_API static constexpr const char right_padding_shifts[5] = {0, 31, 0, 1,
-                                                                 0};
-  FMT_API static constexpr const unsigned prefixes[4] = {0, 0, 0x1000000u | '+',
-                                                         0x1000000u | ' '};
-};
-
-#ifdef FMT_SHARED
-// Required for -flto, -fivisibility=hidden and -shared to work
-extern template struct basic_data<void>;
-#endif
-
-#if __cplusplus < 201703L
-// DEPRECATED! These are here only for ABI compatiblity.
-template <typename T> constexpr const char basic_data<T>::digits[][2];
-template <typename T> constexpr const char basic_data<T>::hex_digits[];
-template <typename T> constexpr const char basic_data<T>::signs[];
-template <typename T> constexpr const char basic_data<T>::left_padding_shifts[];
-template <typename T>
-constexpr const char basic_data<T>::right_padding_shifts[];
-template <typename T> constexpr const unsigned basic_data<T>::prefixes[];
-#endif
-
-template <typename T>
-int format_float(char* buf, std::size_t size, const char* format, int precision,
-                 T value) {
-#ifdef FMT_FUZZ
-  if (precision > 100000)
-    throw std::runtime_error(
-        "fuzz mode - avoid large allocation inside snprintf");
-#endif
-  // Suppress the warning about nonliteral format string.
-  int (*snprintf_ptr)(char*, size_t, const char*, ...) = FMT_SNPRINTF;
-  return precision < 0 ? snprintf_ptr(buf, size, format, value)
-                       : snprintf_ptr(buf, size, format, precision, value);
-}
-
-template FMT_API dragonbox::decimal_fp<float> dragonbox::to_decimal(float x)
-    FMT_NOEXCEPT;
-template FMT_API dragonbox::decimal_fp<double> dragonbox::to_decimal(double x)
-    FMT_NOEXCEPT;
-}  // namespace detail
-
-// Workaround a bug in MSVC2013 that prevents instantiation of format_float.
-int (*instantiate_format_float)(double, int, detail::float_specs,
-                                detail::buffer<char>&) = detail::format_float;
+template FMT_API auto dragonbox::to_decimal(float x) noexcept
+    -> dragonbox::decimal_fp<float>;
+template FMT_API auto dragonbox::to_decimal(double x) noexcept
+    -> dragonbox::decimal_fp<double>;
 
 #ifndef FMT_STATIC_THOUSANDS_SEPARATOR
-template FMT_API detail::locale_ref::locale_ref(const std::locale& loc);
-template FMT_API std::locale detail::locale_ref::get<std::locale>() const;
+template FMT_API locale_ref::locale_ref(const std::locale& loc);
+template FMT_API auto locale_ref::get<std::locale>() const -> std::locale;
 #endif
 
 // Explicit instantiations for char.
 
-template FMT_API auto detail::thousands_sep_impl(locale_ref)
+template FMT_API auto thousands_sep_impl(locale_ref)
     -> thousands_sep_result<char>;
-template FMT_API char detail::decimal_point_impl(locale_ref);
+template FMT_API auto decimal_point_impl(locale_ref) -> char;
 
-template FMT_API void detail::buffer<char>::append(const char*, const char*);
+template FMT_API void buffer<char>::append(const char*, const char*);
 
 // DEPRECATED!
 // There is no correspondent extern template in format.h because of
 // incompatibility between clang and gcc (#2377).
-template FMT_API void detail::vformat_to(
-    detail::buffer<char>&, string_view,
-    basic_format_args<FMT_BUFFER_CONTEXT(char)>, detail::locale_ref);
-
-template FMT_API int detail::snprintf_float(double, int, detail::float_specs,
-                                            detail::buffer<char>&);
-template FMT_API int detail::snprintf_float(long double, int,
-                                            detail::float_specs,
-                                            detail::buffer<char>&);
-template FMT_API int detail::format_float(double, int, detail::float_specs,
-                                          detail::buffer<char>&);
-template FMT_API int detail::format_float(long double, int, detail::float_specs,
-                                          detail::buffer<char>&);
+template FMT_API void vformat_to(buffer<char>&, string_view,
+                                 basic_format_args<FMT_BUFFER_CONTEXT(char)>,
+                                 locale_ref);
 
 // Explicit instantiations for wchar_t.
 
-template FMT_API auto detail::thousands_sep_impl(locale_ref)
+template FMT_API auto thousands_sep_impl(locale_ref)
     -> thousands_sep_result<wchar_t>;
-template FMT_API wchar_t detail::decimal_point_impl(locale_ref);
+template FMT_API auto decimal_point_impl(locale_ref) -> wchar_t;
 
-template FMT_API void detail::buffer<wchar_t>::append(const wchar_t*,
-                                                      const wchar_t*);
-
-template struct detail::basic_data<void>;
+template FMT_API void buffer<wchar_t>::append(const wchar_t*, const wchar_t*);
 
+}  // namespace detail
 FMT_END_NAMESPACE
diff --git a/src/fmtlib_os.cpp b/src/fmtlib_os.cpp
index d227ce44ee..be9ea32964 100644
--- a/src/fmtlib_os.cpp
+++ b/src/fmtlib_os.cpp
@@ -36,9 +36,15 @@
 #    ifndef S_IRGRP
 #      define S_IRGRP 0
 #    endif
+#    ifndef S_IWGRP
+#      define S_IWGRP 0
+#    endif
 #    ifndef S_IROTH
 #      define S_IROTH 0
 #    endif
+#    ifndef S_IWOTH
+#      define S_IWOTH 0
+#    endif
 #  endif  // _WIN32
 #endif    // FMT_USE_FCNTL
 
@@ -46,10 +52,6 @@
 #  include <windows.h>
 #endif
 
-#ifdef fileno
-#  undef fileno
-#endif
-
 namespace {
 #ifdef _WIN32
 // Return type of read and write functions.
@@ -108,7 +110,7 @@ class system_message {
   unsigned long result_;
   wchar_t* message_;
 
-  static bool is_whitespace(wchar_t c) FMT_NOEXCEPT {
+  static bool is_whitespace(wchar_t c) noexcept {
     return c == L' ' || c == L'\n' || c == L'\r' || c == L'\t' || c == L'\0';
   }
 
@@ -127,15 +129,15 @@ class system_message {
     }
   }
   ~system_message() { LocalFree(message_); }
-  explicit operator bool() const FMT_NOEXCEPT { return result_ != 0; }
-  operator basic_string_view<wchar_t>() const FMT_NOEXCEPT {
+  explicit operator bool() const noexcept { return result_ != 0; }
+  operator basic_string_view<wchar_t>() const noexcept {
     return basic_string_view<wchar_t>(message_, result_);
   }
 };
 
 class utf8_system_category final : public std::error_category {
  public:
-  const char* name() const FMT_NOEXCEPT override { return "system"; }
+  const char* name() const noexcept override { return "system"; }
   std::string message(int error_code) const override {
     system_message msg(error_code);
     if (msg) {
@@ -150,7 +152,7 @@ class utf8_system_category final : public std::error_category {
 
 }  // namespace detail
 
-FMT_API const std::error_category& system_category() FMT_NOEXCEPT {
+FMT_API const std::error_category& system_category() noexcept {
   static const detail::utf8_system_category category;
   return category;
 }
@@ -162,13 +164,13 @@ std::system_error vwindows_error(int err_code, string_view format_str,
 }
 
 void detail::format_windows_error(detail::buffer<char>& out, int error_code,
-                                  const char* message) FMT_NOEXCEPT {
+                                  const char* message) noexcept {
   FMT_TRY {
     system_message msg(error_code);
     if (msg) {
       utf16_to_utf8 utf8_message;
       if (utf8_message.convert(msg) == ERROR_SUCCESS) {
-        format_to(buffer_appender<char>(out), "{}: {}", message, utf8_message);
+        fmt::format_to(buffer_appender<char>(out), "{}: {}", message, utf8_message);
         return;
       }
     }
@@ -177,12 +179,12 @@ void detail::format_windows_error(detail::buffer<char>& out, int error_code,
   format_error_code(out, error_code, message);
 }
 
-void report_windows_error(int error_code, const char* message) FMT_NOEXCEPT {
+void report_windows_error(int error_code, const char* message) noexcept {
   report_error(detail::format_windows_error, error_code, message);
 }
 #endif  // _WIN32
 
-buffered_file::~buffered_file() FMT_NOEXCEPT {
+buffered_file::~buffered_file() noexcept {
   if (file_ && FMT_SYSTEM(fclose(file_)) != 0)
     report_system_error(errno, "cannot close file");
 }
@@ -201,11 +203,8 @@ void buffered_file::close() {
   if (result != 0) FMT_THROW(system_error(errno, "cannot close file"));
 }
 
-// A macro used to prevent expansion of fileno on broken versions of MinGW.
-#define FMT_ARGS
-
-int buffered_file::fileno() const {
-  int fd = FMT_POSIX_CALL(fileno FMT_ARGS(file_));
+int buffered_file::descriptor() const {
+  int fd = FMT_POSIX_CALL(fileno(file_));
   if (fd == -1) FMT_THROW(system_error(errno, "cannot get file descriptor"));
   return fd;
 }
@@ -215,7 +214,8 @@ file::file(cstring_view path, int oflag) {
 #  ifdef _WIN32
   using mode_t = int;
 #  endif
-  mode_t mode = S_IRUSR | S_IWUSR | S_IRGRP | S_IROTH;
+  constexpr mode_t mode =
+      S_IRUSR | S_IWUSR | S_IRGRP | S_IWGRP | S_IROTH | S_IWOTH;
 #  if defined(_WIN32) && !defined(__MINGW32__)
   fd_ = -1;
   FMT_POSIX_CALL(sopen_s(&fd_, path.c_str(), oflag, _SH_DENYNO, mode));
@@ -226,7 +226,7 @@ file::file(cstring_view path, int oflag) {
     FMT_THROW(system_error(errno, "cannot open file {}", path.c_str()));
 }
 
-file::~file() FMT_NOEXCEPT {
+file::~file() noexcept {
   // Don't retry close in case of EINTR!
   // See http://linux.derkeiler.com/Mailing-Lists/Kernel/2005-09/3000.html
   if (fd_ != -1 && FMT_POSIX_CALL(close(fd_)) != 0)
@@ -300,7 +300,7 @@ void file::dup2(int fd) {
   }
 }
 
-void file::dup2(int fd, std::error_code& ec) FMT_NOEXCEPT {
+void file::dup2(int fd, std::error_code& ec) noexcept {
   int result = 0;
   FMT_RETRY(result, FMT_POSIX_CALL(dup2(fd_, fd)));
   if (result == -1) ec = std::error_code(errno, std::generic_category());
diff --git a/src/force.cpp b/src/force.cpp
index 8bed122451..300c020c4b 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -53,6 +53,7 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
   special_lj[1] = special_lj[2] = special_lj[3] = 0.0;
   special_coul[1] = special_coul[2] = special_coul[3] = 0.0;
   special_angle = special_dihedral = 0;
+  special_onefive = 0;
   special_extra = 0;
 
   dielectric = 1.0;
@@ -704,6 +705,7 @@ void Force::set_special(int narg, char **arg)
   special_lj[1] = special_lj[2] = special_lj[3] = 0.0;
   special_coul[1] = special_coul[2] = special_coul[3] = 0.0;
   special_angle = special_dihedral = 0;
+  special_onefive = 0;
 
   int iarg = 0;
   while (iarg < narg) {
@@ -769,8 +771,16 @@ void Force::set_special(int narg, char **arg)
       if (iarg + 2 > narg) error->all(FLERR, "Illegal special_bonds command");
       special_dihedral = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else
-      error->all(FLERR, "Illegal special_bonds command");
+    } else if (strcmp(arg[iarg],"one/five") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal special_bonds command");
+      if (strcmp(arg[iarg+1],"no") == 0) special_onefive = 0;
+      else if (strcmp(arg[iarg+1],"yes") == 0) special_onefive = 1;
+      else error->all(FLERR,"Illegal special_bonds command");
+      if (special_onefive && atom->nspecial15_flag == 0)
+        error->all(FLERR,"Cannot set special_bonds one/five if "
+                   "atom style does not support it");
+      iarg += 2;
+    } else error->all(FLERR,"Illegal special_bonds command");
   }
 
   for (int i = 1; i <= 3; i++)
diff --git a/src/force.h b/src/force.h
index d196555304..23eeb7e167 100644
--- a/src/force.h
+++ b/src/force.h
@@ -115,6 +115,7 @@ class Force : protected Pointers {
   int special_dihedral;      // 0 if defined dihedrals are ignored
                              // 1 if only weight 1,4 atoms if in a dihedral
   int special_extra;         // extra space for added bonds
+  int special_onefive;       // 0 if 1-5 neighbors are not stored, 1 if yes
 
   Force(class LAMMPS *);
   ~Force() override;
diff --git a/src/gridcomm.cpp b/src/gridcomm.cpp
index 57cbb130f5..fc53026cc8 100644
--- a/src/gridcomm.cpp
+++ b/src/gridcomm.cpp
@@ -17,6 +17,7 @@
 #include "comm.h"
 #include "error.h"
 #include "irregular.h"
+#include "pair.h"
 #include "kspace.h"
 #include "fix.h"
 #include "memory.h"
@@ -935,6 +936,9 @@ void GridComm::forward_comm(int caller, void *ptr, int nper, int nbyte, int whic
     if (caller == KSPACE)
       forward_comm_regular<KSpace>((KSpace *) ptr,nper,nbyte,which,
                                    buf1,buf2,datatype);
+    else if (caller == PAIR)
+      forward_comm_regular<Pair>((Pair *) ptr,nper,nbyte,which,
+                                   buf1,buf2,datatype);
     else if (caller == FIX)
       forward_comm_regular<Fix>((Fix *) ptr,nper,nbyte,which,
                                 buf1,buf2,datatype);
@@ -942,6 +946,9 @@ void GridComm::forward_comm(int caller, void *ptr, int nper, int nbyte, int whic
     if (caller == KSPACE)
       forward_comm_tiled<KSpace>((KSpace *) ptr,nper,nbyte,which,
                                  buf1,buf2,datatype);
+    else if (caller == PAIR)
+      forward_comm_tiled<Pair>((Pair *) ptr,nper,nbyte,which,
+                                 buf1,buf2,datatype);
     else if (caller == FIX)
       forward_comm_tiled<Fix>((Fix *) ptr,nper,nbyte,
                               which,buf1,buf2,datatype);
@@ -1034,6 +1041,9 @@ void GridComm::reverse_comm(int caller, void *ptr, int nper, int nbyte, int whic
     if (caller == KSPACE)
       reverse_comm_regular<KSpace>((KSpace *) ptr,nper,nbyte,which,
                                    buf1,buf2,datatype);
+    else if (caller == PAIR)
+      reverse_comm_regular<Pair>((Pair *) ptr,nper,nbyte,which,
+                                   buf1,buf2,datatype);
     else if (caller == FIX)
       reverse_comm_regular<Fix>((Fix *) ptr,nper,nbyte,which,
                                 buf1,buf2,datatype);
@@ -1041,6 +1051,9 @@ void GridComm::reverse_comm(int caller, void *ptr, int nper, int nbyte, int whic
     if (caller == KSPACE)
       reverse_comm_tiled<KSpace>((KSpace *) ptr,nper,nbyte,which,
                                  buf1,buf2,datatype);
+    else if (caller == PAIR)
+      reverse_comm_tiled<Pair>((Pair *) ptr,nper,nbyte,which,
+                                 buf1,buf2,datatype);
     else if (caller == FIX)
       reverse_comm_tiled<Fix>((Fix *) ptr,nper,nbyte,which,
                               buf1,buf2,datatype);
diff --git a/src/gridcomm.h b/src/gridcomm.h
index dec43a789a..011faad9fb 100644
--- a/src/gridcomm.h
+++ b/src/gridcomm.h
@@ -20,7 +20,7 @@ namespace LAMMPS_NS {
 
 class GridComm : protected Pointers {
  public:
-  enum { KSPACE = 0, FIX = 1 };    // calling classes
+  enum { KSPACE = 0, PAIR = 1, FIX = 2 };    // calling classes
 
   GridComm(class LAMMPS *, MPI_Comm, int, int, int, int, int, int, int, int, int, int, int, int,
            int, int, int);
diff --git a/src/info.cpp b/src/info.cpp
index 2261b1d12d..fd8c233868 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -1296,45 +1296,45 @@ std::string Info::get_accelerator_info(const std::string &package)
 
 void Info::get_memory_info(double *meminfo)
 {
-    double bytes = 0;
-    bytes += atom->memory_usage();
-    bytes += neighbor->memory_usage();
-    bytes += comm->memory_usage();
-    bytes += update->memory_usage();
-    bytes += force->memory_usage();
-    bytes += modify->memory_usage();
-    for (int i = 0; i < output->ndump; i++)
-      bytes += output->dump[i]->memory_usage();
-    meminfo[0] = bytes/1024.0/1024.0;
-    meminfo[1] = 0;
-    meminfo[2] = 0;
+  double bytes = 0;
+  bytes += atom->memory_usage();
+  bytes += neighbor->memory_usage();
+  bytes += comm->memory_usage();
+  bytes += update->memory_usage();
+  bytes += force->memory_usage();
+  bytes += modify->memory_usage();
+  for (int i = 0; i < output->ndump; i++)
+    bytes += output->dump[i]->memory_usage();
+  meminfo[0] = bytes/1024.0/1024.0;
+  meminfo[1] = 0;
+  meminfo[2] = 0;
 
 #if defined(_WIN32)
-    HANDLE phandle = GetCurrentProcess();
-    PROCESS_MEMORY_COUNTERS_EX pmc;
-    GetProcessMemoryInfo(phandle,(PROCESS_MEMORY_COUNTERS *)&pmc,sizeof(pmc));
-    meminfo[1] = (double)pmc.PrivateUsage/1048576.0;
-    meminfo[2] = (double)pmc.PeakWorkingSetSize/1048576.0;
+  HANDLE phandle = GetCurrentProcess();
+  PROCESS_MEMORY_COUNTERS_EX pmc;
+  GetProcessMemoryInfo(phandle,(PROCESS_MEMORY_COUNTERS *)&pmc,sizeof(pmc));
+  meminfo[1] = (double)pmc.PrivateUsage/1048576.0;
+  meminfo[2] = (double)pmc.PeakWorkingSetSize/1048576.0;
 #else
 #if defined(__linux__)
 #if defined(__GLIBC__) && __GLIBC_PREREQ(2, 33)
-    struct mallinfo2 mi;
-    mi = mallinfo2();
+  struct mallinfo2 mi;
+  mi = mallinfo2();
 #else
-    struct mallinfo mi;
-    mi = mallinfo();
+  struct mallinfo mi;
+  mi = mallinfo();
 #endif
-    meminfo[1] = (double)mi.uordblks/1048576.0+(double)mi.hblkhd/1048576.0;
+  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;
+  struct rusage ru;
+  if (getrusage(RUSAGE_SELF, &ru) == 0)
+    meminfo[2] = (double)ru.ru_maxrss/1024.0;
 #endif
 }
 
 /* ---------------------------------------------------------------------- */
 
 char **Info::get_variable_names(int &num) {
-    num = input->variable->nvar;
-    return input->variable->names;
+  num = input->variable->nvar;
+  return input->variable->names;
 }
diff --git a/src/input.cpp b/src/input.cpp
index a28bd48296..2979503d30 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -188,17 +188,20 @@ of the file is reached.  The *infile* pointer will usually point to
 
 void Input::file()
 {
-  int m,n;
+  int m,n,mstart,ntriple,endfile;
 
   while (true) {
 
     // read a line from input script
-    // n = length of line including str terminator, 0 if end of file
+    // when done, n = length of line including str terminator, 0 if end of file
     // if line ends in continuation char '&', concatenate next line
+    // if triple quotes are used, read until closing triple quotes
 
     if (me == 0) {
-
+      ntriple = 0;
+      endfile = 0;
       m = 0;
+
       while (true) {
 
         if (infile == nullptr) {
@@ -206,38 +209,58 @@ void Input::file()
           break;
         }
 
-        if (maxline-m < 2) reallocate(line,maxline,0);
+        mstart = m;
 
-        // end of file reached, so break
-        // n == 0 if nothing read, else n = line with str terminator
+        while (1) {
+          if (maxline-m < 2) reallocate(line,maxline,0);
 
-        if (fgets(&line[m],maxline-m,infile) == nullptr) {
-          if (m) n = strlen(line) + 1;
-          else n = 0;
+          // end of file reached, so break
+          // n == 0 if nothing read, else n = line with str terminator
+
+          if (fgets(&line[m],maxline-m,infile) == nullptr) {
+            endfile = 1;
+            if (m) n = strlen(line) + 1;
+            else n = 0;
+            break;
+          }
+
+          // continue if last char read was not a newline
+          // can happen if line is very long
+
+          m += strlen(&line[m]);
+          if (line[m-1] != '\n') continue;
           break;
         }
 
-        // continue if last char read was not a newline
-        // could happen if line is very long
+        if (endfile) break;
 
-        m = strlen(line);
-        if (line[m-1] != '\n') continue;
+        // add # of triple quotes in just-read line to ntriple
 
-        // continue reading if final printable char is & char
-        // or if odd number of triple quotes
-        // else break with n = line with str terminator
+        ntriple += numtriple(&line[mstart]);
+
+        // trim whitespace from end of line
+        // line[m] = last printable char
 
         m--;
         while (m >= 0 && isspace(line[m])) m--;
-        if (m < 0 || line[m] != '&') {
-          if (numtriple(line) % 2) {
-            m += 2;
-            continue;
-          }
-          line[m+1] = '\0';
-          n = m+2;
-          break;
+
+        // continue reading if final printable char is "&"
+
+        if (m >= 0 && line[m] == '&') continue;
+
+        // continue reading if odd number of triple quotes
+
+        if (ntriple % 2) {
+          line[m+1] = '\n';
+          m += 2;
+          continue;
         }
+
+        // done, break with n = length of line with str terminator
+
+        line[m+1] = '\0';
+        n = m+2;
+        break;
       }
     }
 
@@ -371,8 +394,9 @@ char *Input::one(const std::string &single)
 }
 
 /* ----------------------------------------------------------------------
-   Send text to active echo file pointers
+   send text to active echo file pointers
 ------------------------------------------------------------------------- */
+
 void Input::write_echo(const std::string &txt)
 {
   if (me == 0) {
@@ -399,34 +423,35 @@ void Input::parse()
   if (n > maxcopy) reallocate(copy,maxcopy,n);
   strcpy(copy,line);
 
-  // strip any # comment by replacing it with 0
-  // do not strip from a # inside single/double/triple quotes
-  // quoteflag = 1,2,3 when encounter first single/double,triple quote
-  // quoteflag = 0 when encounter matching single/double,triple quote
+  // strip a # comment by replacing it with 0
+  // do not treat a # inside single/double/triple quotes as a comment
 
-  int quoteflag = 0;
+  char *ptrmatch;
   char *ptr = copy;
+
   while (*ptr) {
-    if (*ptr == '#' && !quoteflag) {
+    if (*ptr == '#') {
       *ptr = '\0';
       break;
     }
-    if (quoteflag == 0) {
+    if (*ptr == '\'') {
+      ptrmatch = strchr(ptr+1,'\'');
+      if (ptrmatch == NULL)
+        error->all(FLERR,"Unmatched single quote in command");
+      ptr = ptrmatch + 1;
+    } else if (*ptr == '"') {
       if (strstr(ptr,"\"\"\"") == ptr) {
-        quoteflag = 3;
-        ptr += 2;
+        ptrmatch = strstr(ptr+3,"\"\"\"");
+        if (ptrmatch == NULL)
+          error->all(FLERR,"Unmatched triple quote in command");
+        ptr = ptrmatch + 3;
+      } else {
+        ptrmatch = strchr(ptr+1,'"');
+        if (ptrmatch == NULL)
+          error->all(FLERR,"Unmatched double quote in command");
+        ptr = ptrmatch + 1;
       }
-      else if (*ptr == '"') quoteflag = 2;
-      else if (*ptr == '\'') quoteflag = 1;
-    } else {
-      if (quoteflag == 3 && strstr(ptr,"\"\"\"") == ptr) {
-        quoteflag = 0;
-        ptr += 2;
-      }
-      else if (quoteflag == 2 && *ptr == '"') quoteflag = 0;
-      else if (quoteflag == 1 && *ptr == '\'') quoteflag = 0;
-    }
-    ptr++;
+    } else ptr++;
   }
 
   if (utils::has_utf8(copy)) {
@@ -534,16 +559,18 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
 {
   // use str2 as scratch space to expand str, then copy back to str
   // reallocate str and str2 as necessary
-  // do not replace $ inside single/double/triple quotes
+  // do not replace variables inside single/double/triple quotes
   // var = pts at variable name, ended by null char
   //   if $ is followed by '{', trailing '}' becomes null char
   //   else $x becomes x followed by null char
   // beyond = points to text following variable
 
-  int i,n,paren_count;
+  int i,n,paren_count,nchars;;
   char immediate[256];
   char *var,*value,*beyond;
   int quoteflag = 0;
+  char *ptrmatch;
+
   char *ptr = str;
 
   n = strlen(str) + 1;
@@ -637,34 +664,41 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
         if (echo_log && logfile) fprintf(logfile,"%s%s\n",str2,beyond);
       }
 
-      continue;
-    }
+    // check for single/double/triple quotes and skip past them
 
-    // quoteflag = 1,2,3 when encounter first single/double,triple quote
-    // quoteflag = 0 when encounter matching single/double,triple quote
-    // copy 2 extra triple quote chars into str2
-
-    if (quoteflag == 0) {
+    } else if (*ptr == '\'') {
+      ptrmatch = strchr(ptr+1,'\'');
+      if (ptrmatch == NULL)
+        error->all(FLERR,"Unmatched single quote in command");
+      nchars = ptrmatch+1 - ptr;
+      strncpy(ptr2,ptr,nchars);
+      ptr += nchars;
+      ptr2 += nchars;
+    } else if (*ptr == '"') {
       if (strstr(ptr,"\"\"\"") == ptr) {
-        quoteflag = 3;
-        *ptr2++ = *ptr++;
-        *ptr2++ = *ptr++;
+        ptrmatch = strstr(ptr+3,"\"\"\"");
+        if (ptrmatch == NULL)
+          error->all(FLERR,"Unmatched triple quote in command");
+        nchars = ptrmatch+3 - ptr;
+        strncpy(ptr2,ptr,nchars);
+        ptr += nchars;
+        ptr2 += nchars;
+      } else {
+        ptrmatch = strchr(ptr+1,'"');
+        if (ptrmatch == NULL)
+          error->all(FLERR,"Unmatched double quote in command");
+        nchars = ptrmatch+1 - ptr;
+        strncpy(ptr2,ptr,nchars);
+        ptr += nchars;
+        ptr2 += nchars;
       }
-      else if (*ptr == '"') quoteflag = 2;
-      else if (*ptr == '\'') quoteflag = 1;
-    } else {
-      if (quoteflag == 3 && strstr(ptr,"\"\"\"") == ptr) {
-        quoteflag = 0;
-        *ptr2++ = *ptr++;
-        *ptr2++ = *ptr++;
-      }
-      else if (quoteflag == 2 && *ptr == '"') quoteflag = 0;
-      else if (quoteflag == 1 && *ptr == '\'') quoteflag = 0;
-    }
 
-    // copy current character into str2
+    // else copy current single character into str2
+
+    } else *ptr2++ = *ptr++;
+
+    // terminate current str2 so variable sub can perform strlen()
 
-    *ptr2++ = *ptr++;
     *ptr2 = '\0';
   }
 
@@ -1781,6 +1815,7 @@ void Input::special_bonds()
   double lj3 = force->special_lj[3];
   double coul2 = force->special_coul[2];
   double coul3 = force->special_coul[3];
+  int onefive = force->special_onefive;
   int angle = force->special_angle;
   int dihedral = force->special_dihedral;
 
@@ -1791,6 +1826,7 @@ void Input::special_bonds()
   if (domain->box_exist && atom->molecular == Atom::MOLECULAR) {
     if (lj2 != force->special_lj[2] || lj3 != force->special_lj[3] ||
         coul2 != force->special_coul[2] || coul3 != force->special_coul[3] ||
+        onefive != force->special_onefive ||
         angle != force->special_angle ||
         dihedral != force->special_dihedral) {
       Special special(lmp);
diff --git a/src/lammps.cpp b/src/lammps.cpp
index c74983be43..e78f9e2019 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -129,9 +129,8 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
   version = (const char *) LAMMPS_VERSION;
   num_ver = utils::date2num(version);
 
-  clientserver = 0;
-  cslib = nullptr;
-  cscomm = 0;
+  external_comm = 0;
+  mdicomm = nullptr;
 
   skiprunflag = 0;
 
@@ -155,19 +154,16 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
 #endif
 
   // check if -mpicolor is first arg
-  // if so, then 2 apps were launched with one mpirun command
+  // if so, then 2 or more apps were launched with one mpirun command
   //   this means passed communicator (e.g. MPI_COMM_WORLD) is bigger than LAMMPS
-  //     e.g. for client/server coupling with another code
-  //     in the future LAMMPS might leverage this in other ways
   //   universe communicator needs to shrink to be just LAMMPS
   // syntax: -mpicolor color
-  //   color = integer for this app, different than other app(s)
+  //   color = integer for this app, different than any other app(s)
   // do the following:
   //   perform an MPI_Comm_split() to create a new LAMMPS-only subcomm
-  //   NOTE: this assumes other app(s) does same thing, else will hang!
+  //   NOTE: this assumes other app(s) make same call, else will hang!
   //   re-create universe with subcomm
-  //   store full multi-app comm in cscomm
-  //   cscomm is used by CSLIB package to exchange messages w/ other app
+  //   store comm that all apps belong to in external_comm
 
   int iarg = 1;
   if (narg-iarg >= 2 && (strcmp(arg[iarg],"-mpicolor") == 0 ||
@@ -178,7 +174,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
     int color = atoi(arg[iarg+1]);
     MPI_Comm subcomm;
     MPI_Comm_split(communicator,color,me,&subcomm);
-    cscomm = communicator;
+    external_comm = communicator;
     communicator = subcomm;
     delete universe;
     universe = new Universe(this,communicator);
@@ -290,7 +286,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
       logflag = iarg + 1;
       iarg += 2;
 
-    } else if (strcmp(arg[iarg],"-mpi") == 0 ||
+    } else if (strcmp(arg[iarg],"-mpicolor") == 0 ||
                strcmp(arg[iarg],"-m") == 0) {
       if (iarg+2 > narg)
         error->universe_all(FLERR,"Invalid command-line argument");
@@ -446,8 +442,7 @@ 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
 
@@ -516,10 +511,15 @@ 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));
+      // 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);
     }
 
-    if ((universe->me == 0) && !helpflag)
-      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
@@ -762,13 +762,13 @@ LAMMPS::~LAMMPS()
   delete [] suffix2;
   delete [] suffixp;
 
-  // free the MPI comm created by -mpi command-line arg processed in constructor
+  // free the MPI comm created by -mpicolor cmdline arg processed in constructor
   // it was passed to universe as if original universe world
   // may have been split later by partitions, universe will free the splits
   // free a copy of uorig here, so check in universe destructor will still work
 
   MPI_Comm copy = universe->uorig;
-  if (cscomm) MPI_Comm_free(&copy);
+  if (external_comm) MPI_Comm_free(&copy);
 
   delete input;
   delete universe;
diff --git a/src/lammps.h b/src/lammps.h
index 4f3e9cf110..4cdb873db9 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -61,13 +61,15 @@ class LAMMPS {
   char *suffix, *suffix2, *suffixp;    // suffixes to add to input script style names
   int suffix_enable;                   // 1 if suffixes are enabled, 0 if disabled
   char *exename;                       // pointer to argv[0]
-                                       //
+
   char ***packargs;                    // arguments for cmdline package commands
   int num_package;                     // number of cmdline package commands
-                                       //
-  int clientserver;                    // 0 = neither, 1 = client, 2 = server
-  void *cslib;                         // client/server messaging via CSlib
-  MPI_Comm cscomm;                     // MPI comm for client+server in mpi/one mode
+
+  MPI_Comm external_comm;      // MPI comm encompassing external programs
+                               // when multiple programs launched by mpirun
+                               // set by -mpicolor command line arg
+
+  void *mdicomm;               // for use with MDI code coupling library
 
   const char *match_style(const char *style, const char *name);
   static const char *installed_packages[];
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;
diff --git a/src/memory.h b/src/memory.h
index b680821d0d..5493b5fa57 100644
--- a/src/memory.h
+++ b/src/memory.h
@@ -27,7 +27,7 @@ class Memory : protected Pointers {
   void sfree(void *);
   void fail(const char *);
 
-  /* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
    create/grow/destroy vecs and multidim arrays with contiguous memory blocks
    only use with primitive data types, e.g. 1d vec of ints, 2d array of doubles
    fail() prevents use with pointers,
@@ -36,7 +36,7 @@ class Memory : protected Pointers {
    for these other cases, use smalloc/srealloc/sfree directly
 ------------------------------------------------------------------------- */
 
-  /* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
    create a 1d array
 ------------------------------------------------------------------------- */
 
@@ -56,7 +56,7 @@ class Memory : protected Pointers {
     return nullptr;
   }
 
-  /* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
    grow or shrink 1d array
 ------------------------------------------------------------------------- */
 
@@ -91,7 +91,7 @@ class Memory : protected Pointers {
     array = nullptr;
   }
 
-  /* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
    create a 1d array with index from nlo to nhi inclusive
    cannot grow it
 ------------------------------------------------------------------------- */
@@ -114,7 +114,7 @@ class Memory : protected Pointers {
     return nullptr;
   }
 
-  /* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
    destroy a 1d array with index offset
 ------------------------------------------------------------------------- */
 
@@ -124,7 +124,7 @@ class Memory : protected Pointers {
     array = nullptr;
   }
 
-  /* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
    create a 2d array
 ------------------------------------------------------------------------- */
 
@@ -153,7 +153,7 @@ class Memory : protected Pointers {
     return nullptr;
   }
 
-  /* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
    grow or shrink 1st dim of a 2d array
    last dim must stay the same
 ------------------------------------------------------------------------- */
@@ -188,7 +188,7 @@ class Memory : protected Pointers {
     return nullptr;
   }
 
-  /* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
    destroy a 2d array
 ------------------------------------------------------------------------- */
 
@@ -200,7 +200,7 @@ class Memory : protected Pointers {
     array = nullptr;
   }
 
-  /* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
    create a 2d array with a ragged 2nd dimension
 ------------------------------------------------------------------------- */
 
@@ -426,10 +426,10 @@ class Memory : protected Pointers {
     array = nullptr;
   }
 
-  /* ----------------------------------------------------------------------
-   create a 3d array with
-   1st index from n1lo to n1hi inclusive,
-   2nd index from n2lo to n2hi inclusive,
+/* ----------------------------------------------------------------------
+   create a 3d array with all 3 indices offset
+   1st index from n1lo to n1hi inclusive
+   2nd index from n2lo to n2hi inclusive
    3rd index from n3lo to n3hi inclusive
    cannot grow it
 ------------------------------------------------------------------------- */
@@ -588,8 +588,8 @@ class Memory : protected Pointers {
     array = nullptr;
   }
 
-  /* ----------------------------------------------------------------------
-   create a 4d array with indices
+/* ----------------------------------------------------------------------
+   create a 4d array with indices 2,3,4 offset
    2nd index from n2lo to n2hi inclusive
    3rd index from n3lo to n3hi inclusive
    4th index from n4lo to n4hi inclusive
@@ -638,7 +638,57 @@ class Memory : protected Pointers {
     array = nullptr;
   }
 
-  /* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
+   create a 4d array with indices 1,2,3 offset
+   1st index from n1lo to n2hi inclusive
+   2nd index from n3lo to n3hi inclusive
+   3rd index from n4lo to n4hi inclusive
+   cannot grow it
+------------------------------------------------------------------------- */
+
+  template <typename TYPE>
+  TYPE ****create4d_offset_last(TYPE ****&array, int n1lo, int n1hi,
+                                int n2lo, int n2hi, int n3lo, int n3hi, int n4,
+                                const char *name)
+  {
+    if (n1lo > n1hi || n2lo > n2hi || n3lo > n3hi || n4 <= 0) return nullptr;
+
+    int n1 = n1hi - n1lo + 1;
+    int n2 = n2hi - n2lo + 1;
+    int n3 = n3hi - n3lo + 1;
+    create(array,n1,n2,n3,n4,name);
+
+    bigint m = ((bigint) n1) * n2;
+    for (bigint i = 0; i < m; i++) array[0][i] -= n3lo;
+    for (int i = 0; i < n1; i++) array[i] -= n2lo;
+    array -= n1lo;
+    return array;
+  }
+
+  template <typename TYPE>
+  TYPE ****create4d_offset_last(TYPE *****& /*array*/, int /*n1lo*/, int /*n1hi*/,
+                                int /*n2lo*/, int /*n2hi*/,
+                                int /*n3lo*/, int /*n3hi*/, int /*n4*/,
+                                const char *name)
+  {fail(name); return nullptr;}
+
+/* ----------------------------------------------------------------------
+   free a 4d array with indices 1,2,3 offset
+------------------------------------------------------------------------- */
+
+  template <typename TYPE>
+  void destroy4d_offset_last(TYPE ****&array,
+                             int n1_offset, int n2_offset, int n3_offset)
+  {
+    if (array == nullptr) return;
+    sfree(&array[n1_offset][n2_offset][n3_offset][0]);
+    sfree(&array[n1_offset][n2_offset][n3_offset]);
+    sfree(&array[n1_offset][n2_offset]);
+    sfree(&array[n1_offset]);
+    array = nullptr;
+  }
+
+/* ----------------------------------------------------------------------
    create a 5d array
 ------------------------------------------------------------------------- */
 
@@ -692,7 +742,7 @@ class Memory : protected Pointers {
     return nullptr;
   }
 
-  /* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
    destroy a 5d array
 ------------------------------------------------------------------------- */
 
@@ -707,7 +757,7 @@ class Memory : protected Pointers {
     array = nullptr;
   }
 
-  /* ----------------------------------------------------------------------
+/* ----------------------------------------------------------------------
    memory usage of arrays, including pointers
 ------------------------------------------------------------------------- */
 
diff --git a/src/modify.cpp b/src/modify.cpp
index 90b911b9ab..aac08bb31e 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -806,8 +806,10 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
   //   since some fixes access domain settings in their constructor
   // nullptr must be last entry in this list
 
-  const char *exceptions[] = {"GPU",   "OMP", "INTEL",      "property/atom", "cmap",
-                              "cmap3", "rx",  "deprecated", "STORE/KIM",     nullptr};
+  const char *exceptions[] =
+    {"GPU", "OMP", "INTEL", "property/atom", "cmap", "cmap3", "rx",
+     "deprecated", "STORE/KIM", "amoeba/pitorsion", "amoeba/bitorsion",
+     nullptr};
 
   if (domain->box_exist == 0) {
     int m;
diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index dc76b242e9..d8fe7a8c27 100644
--- a/src/neigh_list.cpp
+++ b/src/neigh_list.cpp
@@ -48,6 +48,7 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp)
   respamiddle = 0;
   respainner = 0;
   copy = 0;
+  trim = 0;
   copymode = 0;
 
   // ptrs
@@ -97,7 +98,8 @@ NeighList::NeighList(LAMMPS *lmp) : Pointers(lmp)
 NeighList::~NeighList()
 {
   if (copymode) return;
-  if (!copy) {
+
+  if (!copy || trim || kk2cpu) {
     memory->destroy(ilist);
     memory->destroy(numneigh);
     memory->sfree(firstneigh);
@@ -144,6 +146,7 @@ void NeighList::post_constructor(NeighRequest *nq)
   respamiddle = nq->respamiddle;
   respainner = nq->respainner;
   copy = nq->copy;
+  trim = nq->trim;
   id = nq->id;
 
   if (nq->copy) {
@@ -286,6 +289,8 @@ void NeighList::print_attributes()
   printf("  %d = skip flag\n",rq->skip);
   printf("  %d = off2on\n",rq->off2on);
   printf("  %d = copy flag\n",rq->copy);
+  printf("  %d = trim flag\n",rq->trim);
+  printf("  %d = kk2cpu flag\n",kk2cpu);
   printf("  %d = half/full\n",rq->halffull);
   printf("\n");
 }
diff --git a/src/neigh_list.h b/src/neigh_list.h
index abd9b8205e..9b1bc238e6 100644
--- a/src/neigh_list.h
+++ b/src/neigh_list.h
@@ -42,6 +42,7 @@ class NeighList : protected Pointers {
   int respamiddle;    // 1 if there is also a rRespa middle list
   int respainner;     // 1 if there is also a rRespa inner list
   int copy;           // 1 if this list is copied from another list
+  int trim;           // 1 if this list is trimmed from another list
   int kk2cpu;         // 1 if this list is copied from Kokkos to CPU
   int copymode;       // 1 if this is a Kokkos on-device copy
   int id;             // copied from neighbor list request
diff --git a/src/neigh_request.cpp b/src/neigh_request.cpp
index f859ca0fd4..37da50eaea 100644
--- a/src/neigh_request.cpp
+++ b/src/neigh_request.cpp
@@ -86,6 +86,7 @@ NeighRequest::NeighRequest(LAMMPS *_lmp) : Pointers(_lmp)
   skiplist = -1;
   off2on = 0;
   copy = 0;
+  trim = 0;
   copylist = -1;
   halffull = 0;
   halffulllist = -1;
diff --git a/src/neigh_request.h b/src/neigh_request.h
index 71c5987dbe..13b5b11466 100644
--- a/src/neigh_request.h
+++ b/src/neigh_request.h
@@ -102,6 +102,7 @@ class NeighRequest : protected Pointers {
   int off2on;      // 1 if this is newton on list, but skips from off list
 
   int copy;        // 1 if this list copied from another list
+  int trim;        // 1 if this list trimmed from another list
   int copylist;    // index of list to copy from
 
   int halffull;        // 1 if half list computed from another full list
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 560392ae6d..03e22f46c5 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -162,6 +162,7 @@ pairclass(nullptr), pairnames(nullptr), pairmasks(nullptr)
 
   nrequest = maxrequest = 0;
   requests = nullptr;
+  j_sorted = nullptr;
 
   old_nrequest = 0;
   old_requests = nullptr;
@@ -254,6 +255,8 @@ Neighbor::~Neighbor()
     if (old_requests[i]) delete old_requests[i];
   memory->sfree(old_requests);
 
+  delete[] j_sorted;
+
   delete[] binclass;
   delete[] binnames;
   delete[] binmasks;
@@ -504,8 +507,8 @@ void Neighbor::init()
   // flag = 0 if both LJ/Coulomb special values are 0.0
   // flag = 1 if both LJ/Coulomb special values are 1.0
   // flag = 2 otherwise or if KSpace solver is enabled
-  // pairwise portion of KSpace solver uses all 1-2,1-3,1-4 neighbors
-  // or selected Coulomb-approixmation pair styles require it
+  // b/c pairwise portion of KSpace solver uses all 1-2,1-3,1-4 neighbors
+  // some Coulomb-approximation pair styles also require it (below)
 
   if (force->special_lj[1] == 0.0 && force->special_coul[1] == 0.0)
     special_flag[1] = 0;
@@ -525,10 +528,10 @@ void Neighbor::init()
     special_flag[3] = 1;
   else special_flag[3] = 2;
 
-  // We cannot remove special neighbors with kspace or kspace-like pair styles
-  // as the exclusion needs to remove the full coulomb and not the damped interaction.
-  // Special treatment is required for hybrid pair styles since Force::pair_match()
-  // will only return a non-null pointer if there is only one substyle of the kind.
+  // cannot remove special neighbors with kspace or kspace-like pair styles
+  //   b/c exclusion needs to remove the full coulomb and not the damped interaction
+  // special treatment required for hybrid pair styles since Force::pair_match()
+  //   will only return a non-NULL pointer if there is only one substyle of the kind
 
   if (force->kspace) {
     special_flag[1] = special_flag[2] = special_flag[3] = 2;
@@ -537,7 +540,8 @@ void Neighbor::init()
     if (ph) {
       int flag=0;
       for (int isub=0; isub < ph->nstyles; ++isub) {
-        if (force->pair_match("coul/wolf",0,isub)
+        if (force->pair_match("amoeba",0,isub)
+            || force->pair_match("coul/wolf",0,isub)
             || force->pair_match("coul/dsf",0,isub)
             || force->pair_match("coul/exclude",0)
             || force->pair_match("thole",0,isub))
@@ -546,7 +550,8 @@ void Neighbor::init()
       if (flag)
         special_flag[1] = special_flag[2] = special_flag[3] = 2;
     } else {
-      if (force->pair_match("coul/wolf",0)
+      if (force->pair_match("amoeba",0)
+          || force->pair_match("coul/wolf",0)
           || force->pair_match("coul/dsf",0)
           || force->pair_match("coul/exclude",0)
           || force->pair_match("thole",0))
@@ -840,15 +845,22 @@ int Neighbor::init_pair()
   //   (3) after (2), b/c it adjusts lists created by (2)
   //   (4) after (2) and (3),
   //       b/c (2) may create new full lists, (3) may change them
-  //   (5) last, after all lists are finalized, so all possible copies found
+  //   (5) last, after all lists are finalized, so all possible copies/trims found
 
   int nrequest_original = nrequest;
 
   morph_unique();
   morph_skip();
   morph_granular();     // this method can change flags set by requestor
+
+  // sort requests by cutoff distance for trimming, used by
+  //  morph_halffull and morph_copy_trim. Must come after
+  //  morph_skip() which change the number of requests
+
+  sort_requests();
+
   morph_halffull();
-  morph_copy();
+  morph_copy_trim();
 
   // create new lists, one per request including added requests
   // wait to allocate initial pages until copy lists are detected
@@ -1007,8 +1019,8 @@ int Neighbor::init_pair()
   // allocate initial pages for each list, except if copy flag set
 
   for (i = 0; i < nlist; i++) {
-    if (lists[i]->copy && !lists[i]->kk2cpu)
-        continue;
+    if (lists[i]->copy && !lists[i]->trim && !lists[i]->kk2cpu)
+      continue;
     lists[i]->setup_pages(pgsize,oneatom);
   }
 
@@ -1020,7 +1032,7 @@ int Neighbor::init_pair()
 
   int maxatom = atom->nmax;
   for (i = 0; i < nlist; i++) {
-    if (neigh_pair[i] && (!lists[i]->copy || lists[i]->kk2cpu))
+    if (neigh_pair[i] && (!lists[i]->copy || lists[i]->trim || lists[i]->kk2cpu))
       lists[i]->grow(maxatom,maxatom);
   }
 
@@ -1092,6 +1104,43 @@ int Neighbor::init_pair()
   return same;
 }
 
+/* ----------------------------------------------------------------------
+   sort NeighRequests by cutoff distance
+    to find smallest list for trimming
+------------------------------------------------------------------------- */
+
+void Neighbor::sort_requests()
+{
+  NeighRequest *jrq;
+  int i,j,jmin;
+  double jcut;
+
+  delete[] j_sorted;
+  j_sorted = new int[nrequest];
+
+  for (i = 0; i < nrequest; i++)
+    j_sorted[i] = i;
+
+  for (i = 0; i < nrequest; i++) {
+    double cutoff_min = cutneighmax;
+    jmin = i;
+
+    for (j = i; j < nrequest-1; j++) {
+      jrq = requests[j_sorted[j]];
+      if (jrq->cut) jcut = jrq->cutoff;
+      else jcut = cutneighmax;
+
+      if (jcut <= cutoff_min) {
+        cutoff_min = jcut;
+        jmin = j;
+      }
+    }
+    int tmp = j_sorted[i];
+    j_sorted[i] = j_sorted[jmin];
+    j_sorted[jmin] = tmp;
+  }
+}
+
 /* ----------------------------------------------------------------------
    scan NeighRequests to set additional flags:
    custom cutoff lists and accelerator lists
@@ -1104,10 +1153,23 @@ void Neighbor::morph_unique()
   for (int i = 0; i < nrequest; i++) {
     irq = requests[i];
 
-    // if cut flag set by requestor, set unique flag
+    // if cut flag set by requestor and cutoff is different than default,
+    //  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
 
-    if (irq->cut) irq->unique = 1;
+    if (irq->cut) {
+      if (!irq->occasional)
+        irq->cutoff += skin;
+
+      if (irq->cutoff != cutneighmax) {
+        irq->unique = 1;
+
+      } else {
+        irq->cut = 0;
+        irq->cutoff = 0.0;
+      }
+    }
 
     // avoid flagging a neighbor list as both INTEL and OPENMP
 
@@ -1292,11 +1354,13 @@ void Neighbor::morph_granular()
 
 void Neighbor::morph_halffull()
 {
-  int i,j;
+  int i,j,jj,jmin;
   NeighRequest *irq,*jrq;
+  double icut,jcut;
 
   for (i = 0; i < nrequest; i++) {
     irq = requests[i];
+    int trim_flag = irq->trim;
 
     // only processing half lists
 
@@ -1309,8 +1373,10 @@ void Neighbor::morph_halffull()
 
     // check all other lists
 
-    for (j = 0; j < nrequest; j++) {
-      if (i == j) continue;
+    for (jj = 0; jj < nrequest; jj++) {
+      if (irq->cut) j = j_sorted[jj];
+      else j = jj;
+
       jrq = requests[j];
 
       // can only derive from a perpetual full list
@@ -1319,10 +1385,20 @@ void Neighbor::morph_halffull()
       if (jrq->occasional) continue;
       if (!jrq->full) continue;
 
+      // trim a list with longer cutoff
+
+      if (irq->cut) icut = irq->cutoff;
+      else icut = cutneighmax;
+
+      if (jrq->cut) jcut = jrq->cutoff;
+      else jcut = cutneighmax;
+
+      if (icut > jcut) continue;
+      else if (icut != jcut) trim_flag = 1;
+
       // these flags must be same,
       //   else 2 lists do not store same pairs
       //   or their data structures are different
-      // this includes custom cutoff set by requestor
 
       if (irq->ghost != jrq->ghost) continue;
       if (irq->size != jrq->size) continue;
@@ -1333,8 +1409,6 @@ void Neighbor::morph_halffull()
       if (irq->kokkos_host != jrq->kokkos_host) continue;
       if (irq->kokkos_device != jrq->kokkos_device) continue;
       if (irq->ssa != jrq->ssa) continue;
-      if (irq->cut != jrq->cut) continue;
-      if (irq->cutoff != jrq->cutoff) continue;
 
       // skip flag must be same
       // if both are skip lists, skip info must match
@@ -1349,25 +1423,28 @@ void Neighbor::morph_halffull()
 
     // if matching list exists, point to it
 
-    if (j < nrequest) {
+    if (jj < nrequest) {
       irq->halffull = 1;
       irq->halffulllist = j;
+      irq->trim = trim_flag;
     }
   }
 }
 
 /* ----------------------------------------------------------------------
-   scan NeighRequests for possible copies
-   if 2 requests match, turn one into a copy of the other
+   scan NeighRequests for possible copies or trims
+   if 2 requests match, turn one into a copy or trim of the other
 ------------------------------------------------------------------------- */
 
-void Neighbor::morph_copy()
+void Neighbor::morph_copy_trim()
 {
-  int i,j,inewton,jnewton;
+  int i,j,jj,jmin,inewton,jnewton;
   NeighRequest *irq,*jrq;
+  double icut,jcut;
 
   for (i = 0; i < nrequest; i++) {
     irq = requests[i];
+    int trim_flag = irq->trim;
 
     // this list is already a copy list due to another morph method
 
@@ -1375,7 +1452,10 @@ void Neighbor::morph_copy()
 
     // check all other lists
 
-    for (j = 0; j < nrequest; j++) {
+    for (jj = 0; jj < nrequest; jj++) {
+      if (irq->cut) j = j_sorted[jj];
+      else j = jj;
+
       if (i == j) continue;
       jrq = requests[j];
 
@@ -1383,13 +1463,24 @@ void Neighbor::morph_copy()
 
       if (jrq->copy && jrq->copylist == i) continue;
 
+      // trim a list with longer cutoff
+
+      if (irq->cut) icut = irq->cutoff;
+      else icut = cutneighmax;
+
+      if (jrq->cut) jcut = jrq->cutoff;
+      else jcut = cutneighmax;
+
+      if (icut > jcut) continue;
+      else if (icut != jcut) trim_flag = 1;
+
       // other list (jrq) to copy from must be perpetual
       // list that becomes a copy list (irq) can be perpetual or occasional
       // if both lists are perpetual, require j < i
       //   to prevent circular dependence with 3 or more copies of a list
 
       if (jrq->occasional) continue;
-      if (!irq->occasional && j > i) continue;
+      if (!irq->occasional && !irq->cut && j > i) continue;
 
       // both lists must be half, or both full
 
@@ -1418,7 +1509,6 @@ void Neighbor::morph_copy()
       // these flags must be same,
       //   else 2 lists do not store same pairs
       //   or their data structures are different
-      // this includes custom cutoff set by requestor
       // no need to check omp b/c it stores same pairs
       // NOTE: need check for 2 Kokkos flags?
 
@@ -1429,8 +1519,6 @@ void Neighbor::morph_copy()
       if (irq->kokkos_host && !jrq->kokkos_host) continue;
       if (irq->kokkos_device && !jrq->kokkos_device) continue;
       if (irq->ssa != jrq->ssa) continue;
-      if (irq->cut != jrq->cut) continue;
-      if (irq->cutoff != jrq->cutoff) continue;
 
       // skip flag must be same
       // if both are skip lists, skip info must match
@@ -1446,10 +1534,13 @@ void Neighbor::morph_copy()
     // turn list I into a copy of list J
     // do not copy a list from another copy list, but from its parent list
 
-    if (j < nrequest) {
+    if (jj < nrequest) {
       irq->copy = 1;
-      if (jrq->copy) irq->copylist = jrq->copylist;
-      else irq->copylist = j;
+      irq->trim = trim_flag;
+      if (jrq->copy && irq->cutoff == requests[jrq->copylist]->cutoff)
+        irq->copylist = jrq->copylist;
+      else
+        irq->copylist = j;
     }
   }
 }
@@ -1664,10 +1755,16 @@ void Neighbor::print_pairwise_info()
 
     // order these to get single output of most relevant
 
-    if (rq->copy)
-      out += fmt::format(", copy from ({})",rq->copylist+1);
-    else if (rq->halffull)
-      out += fmt::format(", half/full from ({})",rq->halffulllist+1);
+    if (rq->copy) {
+      if (rq->trim)
+        out += fmt::format(", trim from ({})",rq->copylist+1);
+      else
+        out += fmt::format(", copy from ({})",rq->copylist+1);
+    } else if (rq->halffull)
+      if (rq->trim)
+        out += fmt::format(", half/full trim from ({})",rq->halffulllist+1);
+      else
+        out += fmt::format(", half/full from ({})",rq->halffulllist+1);
     else if (rq->skip)
       out += fmt::format(", skip from ({})",rq->skiplist+1);
     out += "\n";
@@ -1968,10 +2065,16 @@ int Neighbor::choose_pair(NeighRequest *rq)
     //       pairnames[i],pairmasks[i]);
 
     // if copy request, no further checks needed, just return or continue
-    // Kokkos device/host flags must also match in order to copy
+    // trim and Kokkos device/host flags must also match in order to copy
+    // intel and omp flags must match to trim
 
     if (rq->copy) {
       if (!(mask & NP_COPY)) continue;
+      if (rq->trim) {
+        if (!rq->trim != !(mask & NP_TRIM)) continue;
+        if (!rq->omp != !(mask & NP_OMP)) continue;
+        if (!rq->intel != !(mask & NP_INTEL)) continue;
+      }
       if (rq->kokkos_device || rq->kokkos_host) {
         if (!rq->kokkos_device != !(mask & NP_KOKKOS_DEVICE)) continue;
         if (!rq->kokkos_host != !(mask & NP_KOKKOS_HOST)) continue;
@@ -2023,6 +2126,8 @@ int Neighbor::choose_pair(NeighRequest *rq)
 
     if (!rq->skip != !(mask & NP_SKIP)) continue;
 
+    if (!rq->trim != !(mask & NP_TRIM)) continue;
+
     if (!rq->halffull != !(mask & NP_HALF_FULL)) continue;
     if (!rq->off2on != !(mask & NP_OFF2ON)) continue;
 
@@ -2327,7 +2432,7 @@ void Neighbor::build(int topoflag)
 
   for (i = 0; i < npair_perpetual; i++) {
     m = plist[i];
-    if (!lists[m]->copy || lists[m]->kk2cpu)
+    if (!lists[m]->copy || lists[m]->trim || lists[m]->kk2cpu)
       lists[m]->grow(nlocal,nall);
     neigh_pair[m]->build_setup();
     neigh_pair[m]->build(lists[m]);
@@ -2418,7 +2523,7 @@ void Neighbor::build_one(class NeighList *mylist, int preflag)
 
   // build the list
 
-  if (!mylist->copy || mylist->kk2cpu)
+  if (!mylist->copy || mylist->trim || mylist->kk2cpu)
     mylist->grow(atom->nlocal,atom->nlocal+atom->nghost);
   np->build_setup();
   np->build(mylist);
diff --git a/src/neighbor.h b/src/neighbor.h
index 3492693766..7d1711c149 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -94,6 +94,7 @@ class Neighbor : protected Pointers {
   NeighList **lists;
   NeighRequest **requests;        // from Pair,Fix,Compute,Command classes
   NeighRequest **old_requests;    // copy of requests to compare to
+  int* j_sorted;                  // index of requests sorted by cutoff distance
 
   // data from topology neighbor lists
 
@@ -245,11 +246,13 @@ class Neighbor : protected Pointers {
   int init_pair();
   virtual void init_topology();
 
+  void sort_requests();
+
   void morph_unique();
   void morph_skip();
   void morph_granular();
   void morph_halffull();
-  void morph_copy();
+  void morph_copy_trim();
 
   void print_pairwise_info();
   void requests_new2old();
@@ -323,7 +326,8 @@ namespace NeighConst {
     NP_SKIP = 1 << 22,
     NP_HALF_FULL = 1 << 23,
     NP_OFF2ON = 1 << 24,
-    NP_MULTI_OLD = 1 << 25
+    NP_MULTI_OLD = 1 << 25,
+    NP_TRIM = 1 << 26
   };
 
   enum {
diff --git a/src/npair_halffull_newtoff_trim.cpp b/src/npair_halffull_newtoff_trim.cpp
new file mode 100644
index 0000000000..28b285ddf3
--- /dev/null
+++ b/src/npair_halffull_newtoff_trim.cpp
@@ -0,0 +1,101 @@
+/* ----------------------------------------------------------------------
+   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 "npair_halffull_newtoff_trim.h"
+
+#include "atom.h"
+#include "error.h"
+#include "my_page.h"
+#include "neigh_list.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairHalffullNewtoffTrim::NPairHalffullNewtoffTrim(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   build half list from full list
+   pair stored once if i,j are both owned and i < j
+   pair stored by me if j is ghost (also stored by proc owning j)
+   works if full list is a skip list
+   works for owned (non-ghost) list, also for ghost list
+   if ghost, also store neighbors of ghost atoms & set inum,gnum correctly
+------------------------------------------------------------------------- */
+
+void NPairHalffullNewtoffTrim::build(NeighList *list)
+{
+  int i, j, ii, jj, n, jnum, joriginal;
+  int *neighptr, *jlist;
+  double xtmp,ytmp,ztmp;
+  double delx,dely,delz,rsq;
+
+  double **x = atom->x;
+
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+  MyPage<int> *ipage = list->ipage;
+
+  int *ilist_full = list->listfull->ilist;
+  int *numneigh_full = list->listfull->numneigh;
+  int **firstneigh_full = list->listfull->firstneigh;
+  int inum_full = list->listfull->inum;
+  if (list->ghost) inum_full += list->listfull->gnum;
+
+  int inum = 0;
+  ipage->reset();
+
+  double cutsq_custom = cutoff_custom * cutoff_custom;
+
+  // loop over atoms in full list
+
+  for (ii = 0; ii < inum_full; ii++) {
+    n = 0;
+    neighptr = ipage->vget();
+
+    // loop over parent full list
+
+    i = ilist_full[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    jlist = firstneigh_full[i];
+    jnum = numneigh_full[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      joriginal = jlist[jj];
+      j = joriginal & NEIGHMASK;
+      if (j > i) {
+        delx = xtmp - x[j][0];
+        dely = ytmp - x[j][1];
+        delz = ztmp - x[j][2];
+        rsq = delx * delx + dely * dely + delz * delz;
+
+        if (rsq > cutsq_custom) continue;
+
+        neighptr[n++] = joriginal;
+      }
+    }
+
+    ilist[inum++] = i;
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage->vgot(n);
+    if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one");
+  }
+
+  list->inum = inum;
+  if (list->ghost) list->gnum = list->listfull->gnum;
+}
diff --git a/src/npair_halffull_newtoff_trim.h b/src/npair_halffull_newtoff_trim.h
new file mode 100644
index 0000000000..a5e39e4800
--- /dev/null
+++ b/src/npair_halffull_newtoff_trim.h
@@ -0,0 +1,54 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(halffull/newtoff/trim,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_TRIM);
+
+NPairStyle(halffull/newtoff/skip/trim,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM);
+
+NPairStyle(halffull/newtoff/ghost/trim,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_GHOST | NP_TRIM);
+
+NPairStyle(halffull/newtoff/skip/ghost/trim,
+           NPairHalffullNewtoffTrim,
+           NP_HALF_FULL | NP_NEWTOFF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD | NP_HALF |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_GHOST | NP_TRIM);
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_HALFFULL_NEWTOFF_TRIM_H
+#define LMP_NPAIR_HALFFULL_NEWTOFF_TRIM_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairHalffullNewtoffTrim : public NPair {
+ public:
+  NPairHalffullNewtoffTrim(class LAMMPS *);
+  void build(class NeighList *) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/npair_halffull_newton_trim.cpp b/src/npair_halffull_newton_trim.cpp
new file mode 100644
index 0000000000..26e46a0525
--- /dev/null
+++ b/src/npair_halffull_newton_trim.cpp
@@ -0,0 +1,108 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "npair_halffull_newton_trim.h"
+
+#include "atom.h"
+#include "error.h"
+#include "my_page.h"
+#include "neigh_list.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairHalffullNewtonTrim::NPairHalffullNewtonTrim(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   build half list from full list
+   pair stored once if i,j are both owned and i < j
+   if j is ghost, only store if j coords are "above and to the right" of i
+   works if full list is a skip list
+------------------------------------------------------------------------- */
+
+void NPairHalffullNewtonTrim::build(NeighList *list)
+{
+  int i,j,ii,jj,n,jnum,joriginal;
+  int *neighptr,*jlist;
+  double xtmp,ytmp,ztmp;
+  double delx,dely,delz,rsq;
+
+  double **x = atom->x;
+  int nlocal = atom->nlocal;
+
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+  MyPage<int> *ipage = list->ipage;
+
+  int *ilist_full = list->listfull->ilist;
+  int *numneigh_full = list->listfull->numneigh;
+  int **firstneigh_full = list->listfull->firstneigh;
+  int inum_full = list->listfull->inum;
+
+  int inum = 0;
+  ipage->reset();
+
+  double cutsq_custom = cutoff_custom * cutoff_custom;
+
+  // loop over parent full list
+
+  for (ii = 0; ii < inum_full; ii++) {
+    n = 0;
+    neighptr = ipage->vget();
+
+    i = ilist_full[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    // loop over full neighbor list
+
+    jlist = firstneigh_full[i];
+    jnum = numneigh_full[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      joriginal = jlist[jj];
+      j = joriginal & NEIGHMASK;
+      if (j < nlocal) {
+        if (i > j) continue;
+      } else {
+        if (x[j][2] < ztmp) continue;
+        if (x[j][2] == ztmp) {
+          if (x[j][1] < ytmp) continue;
+          if (x[j][1] == ytmp && x[j][0] < xtmp) continue;
+        }
+      }
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+
+      if (rsq > cutsq_custom) continue;
+
+      neighptr[n++] = joriginal;
+    }
+
+    ilist[inum++] = i;
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage->vgot(n);
+    if (ipage->status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+
+  list->inum = inum;
+}
diff --git a/src/npair_halffull_newton_trim.h b/src/npair_halffull_newton_trim.h
new file mode 100644
index 0000000000..344ed618a8
--- /dev/null
+++ b/src/npair_halffull_newton_trim.h
@@ -0,0 +1,44 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef NPAIR_CLASS
+// clang-format off
+NPairStyle(halffull/newton/trim,
+           NPairHalffullNewtonTrim,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
+           NP_ORTHO | NP_TRI | NP_TRIM);
+
+NPairStyle(halffull/newton/skip/trim,
+           NPairHalffullNewtonTrim,
+           NP_HALF_FULL | NP_NEWTON | NP_HALF | NP_NSQ | NP_BIN | NP_MULTI | NP_MULTI_OLD |
+           NP_ORTHO | NP_TRI | NP_SKIP | NP_TRIM);
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_HALFFULL_NEWTON_TRIM_H
+#define LMP_NPAIR_HALFFULL_NEWTON_TRIM_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairHalffullNewtonTrim : public NPair {
+ public:
+  NPairHalffullNewtonTrim(class LAMMPS *);
+  void build(class NeighList *) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/npair_trim.cpp b/src/npair_trim.cpp
new file mode 100644
index 0000000000..5d854b745e
--- /dev/null
+++ b/src/npair_trim.cpp
@@ -0,0 +1,92 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Trimright (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 "npair_trim.h"
+#include "neigh_list.h"
+#include "atom.h"
+#include "error.h"
+#include "my_page.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+NPairTrim::NPairTrim(LAMMPS *lmp) : NPair(lmp) {}
+
+/* ----------------------------------------------------------------------
+   create list which is a trimmed version of parent list
+------------------------------------------------------------------------- */
+
+void NPairTrim::build(NeighList *list)
+{
+  NeighList *listcopy = list->listcopy;
+
+  double cutsq_custom = cutoff_custom * cutoff_custom;
+
+  int i,j,ii,jj,n,jnum,joriginal;
+  int *neighptr,*jlist;
+  double xtmp,ytmp,ztmp;
+  double delx,dely,delz,rsq;
+
+  double **x = atom->x;
+
+  int *ilist = list->ilist;
+  int *numneigh = list->numneigh;
+  int **firstneigh = list->firstneigh;
+  MyPage<int> *ipage = list->ipage;
+  ipage->reset();
+
+  int *ilist_copy = listcopy->ilist;
+  int *numneigh_copy = listcopy->numneigh;
+  int **firstneigh_copy = listcopy->firstneigh;
+  int inum = listcopy->inum;
+
+  list->inum = inum;
+  list->gnum = listcopy->gnum;
+
+  for (ii = 0; ii < inum; ii++) {
+    n = 0;
+    neighptr = ipage->vget();
+
+    const int i = ilist_copy[ii];
+    ilist[i] = i;
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+
+    // loop over copy list with larger cutoff and trim to shorter cutoff
+
+    jlist = firstneigh_copy[i];
+    jnum = numneigh_copy[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      joriginal = jlist[jj];
+      j = joriginal & NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx * delx + dely * dely + delz * delz;
+
+      if (rsq > cutsq_custom) continue;
+
+      neighptr[n++] = joriginal;
+    }
+
+    firstneigh[i] = neighptr;
+    numneigh[i] = n;
+    ipage->vgot(n);
+    if (ipage->status())
+      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+  }
+}
diff --git a/src/npair_trim.h b/src/npair_trim.h
new file mode 100644
index 0000000000..d8510051c8
--- /dev/null
+++ b/src/npair_trim.h
@@ -0,0 +1,38 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Trimright (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 NPAIR_CLASS
+// clang-format off
+NPairStyle(trim,
+           NPairTrim,
+           NP_COPY | NP_TRIM);
+// clang-format on
+#else
+
+#ifndef LMP_NPAIR_TRIM_H
+#define LMP_NPAIR_TRIM_H
+
+#include "npair.h"
+
+namespace LAMMPS_NS {
+
+class NPairTrim : public NPair {
+ public:
+  NPairTrim(class LAMMPS *);
+  void build(class NeighList *) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/pair.cpp b/src/pair.cpp
index 44f23745d9..4d42035fd1 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -97,6 +97,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   tabinner_disp = sqrt(2.0);
   ftable = nullptr;
   fdisptable = nullptr;
+  trim_flag = 1;
 
   allocated = 0;
   suffix_flag = Suffix::NONE;
@@ -126,6 +127,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   datamask_modify = ALL_MASK;
 
   kokkosable = 0;
+  reverse_comm_device = 0;
   copymode = 0;
 }
 
@@ -203,6 +205,10 @@ void Pair::modify_params(int narg, char **arg)
     } else if (strcmp(arg[iarg],"nofdotr") == 0) {
       no_virial_fdotr_compute = 1;
       ++iarg;
+    } else if (strcmp(arg[iarg],"neigh/trim") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      trim_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+      iarg += 2;
     } else error->all(FLERR,"Illegal pair_modify command");
   }
 }
diff --git a/src/pair.h b/src/pair.h
index 4763a225d2..048abb6bb9 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -19,8 +19,8 @@
 namespace LAMMPS_NS {
 
 class Pair : protected Pointers {
-  friend class AngleSDK;
-  friend class AngleSDKOMP;
+  friend class AngleSPICA;
+  friend class AngleSPICAOMP;
   friend class BondQuartic;
   friend class BondQuarticOMP;
   friend class DihedralCharmm;
@@ -82,6 +82,7 @@ class Pair : protected Pointers {
   int tail_flag;          // pair_modify flag for LJ tail correction
   double etail, ptail;    // energy/pressure tail corrections
   double etail_ij, ptail_ij;
+  int trim_flag;          // pair_modify flag for trimming neigh list
 
   int evflag;    // energy,virial settings
   int eflag_either, eflag_global, eflag_atom;
@@ -123,6 +124,7 @@ class Pair : protected Pointers {
   ExecutionSpace execution_space;
   unsigned int datamask_read, datamask_modify;
   int kokkosable;    // 1 if Kokkos pair
+  int reverse_comm_device;    // 1 if reverse comm on Device
 
   Pair(class LAMMPS *);
   ~Pair() override;
@@ -176,6 +178,7 @@ class Pair : protected Pointers {
     du = du2 = 0.0;
   }
 
+  virtual void finish() {}
   virtual void settings(int, char **) = 0;
   virtual void coeff(int, char **) = 0;
 
@@ -199,6 +202,12 @@ class Pair : protected Pointers {
   virtual void unpack_forward_comm(int, int, double *) {}
   virtual int pack_reverse_comm(int, int, double *) { return 0; }
   virtual void unpack_reverse_comm(int, int *, double *) {}
+
+  virtual void pack_forward_grid(int, void *, int, int *) {}
+  virtual void unpack_forward_grid(int, void *, int, int *) {}
+  virtual void pack_reverse_grid(int, void *, int, int *) {}
+  virtual void unpack_reverse_grid(int, void *, int, int *) {}
+
   virtual double memory_usage();
 
   void set_copymode(int value) { copymode = value; }
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index f4043bcdf9..2ea749a3a3 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -33,9 +33,9 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
-  styles(nullptr), keywords(nullptr), multiple(nullptr), nmap(nullptr),
-  map(nullptr), special_lj(nullptr), special_coul(nullptr), compute_tally(nullptr)
+PairHybrid::PairHybrid(LAMMPS *lmp) :
+    Pair(lmp), styles(nullptr), cutmax_style(nullptr), keywords(nullptr), multiple(nullptr),
+    nmap(nullptr), map(nullptr), special_lj(nullptr), special_coul(nullptr), compute_tally(nullptr)
 {
   nstyles = 0;
 
@@ -56,6 +56,7 @@ PairHybrid::~PairHybrid()
     }
   }
   delete[] styles;
+  delete[] cutmax_style;
   delete[] keywords;
   delete[] multiple;
 
@@ -192,6 +193,12 @@ void PairHybrid::compute(int eflag, int vflag)
   if (vflag_fdotr) virial_fdotr_compute();
 }
 
+/* ---------------------------------------------------------------------- */
+
+void PairHybrid::finish()
+{
+  for (int m = 0; m < nstyles; m++) styles[m]->finish();
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -298,6 +305,8 @@ void PairHybrid::settings(int narg, char **arg)
   // allocate list of sub-styles as big as possibly needed if no extra args
 
   styles = new Pair *[narg];
+  cutmax_style = new double[narg];
+  memset(cutmax_style, 0.0, narg*sizeof(double));
   keywords = new char *[narg];
   multiple = new int[narg];
 
@@ -716,6 +725,24 @@ double PairHybrid::init_one(int i, int j)
       ptail_ij += styles[map[i][j][k]]->ptail_ij;
     }
     cutmax = MAX(cutmax,cut);
+
+    int istyle;
+    for (istyle = 0; istyle < nstyles; istyle++)
+      if (styles[istyle] == styles[map[i][j][k]]) break;
+
+    if (styles[istyle]->trim_flag) {
+
+      if (cut > cutmax_style[istyle]) {
+        cutmax_style[istyle] = cut;
+
+        for (auto &request : neighbor->get_pair_requests()) {
+          if (styles[istyle] == request->get_requestor() && styles[istyle]->trim_flag) {
+            request->set_cutoff(cutmax_style[istyle]);
+            break;
+          }
+        }
+      }
+    }
   }
 
   return cutmax;
@@ -778,6 +805,8 @@ void PairHybrid::read_restart(FILE *fp)
   delete[] compute_tally;
 
   styles = new Pair*[nstyles];
+  cutmax_style = new double[nstyles];
+  memset(cutmax_style, 0.0, nstyles*sizeof(double));
   keywords = new char*[nstyles];
   multiple = new int[nstyles];
 
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 84056f1e79..8c7782bc4f 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -46,6 +46,7 @@ class PairHybrid : public Pair {
   void init_style() override;
   double init_one(int, int) override;
   void setup() override;
+  void finish() override;
   void write_restart(FILE *) override;
   void read_restart(FILE *) override;
   double single(int, int, int, int, double, double, double, double &) override;
@@ -68,10 +69,11 @@ class PairHybrid : public Pair {
   double radii2cut(double, double) override;
 
  protected:
-  int nstyles;        // # of sub-styles
-  Pair **styles;      // list of Pair style classes
-  char **keywords;    // style name of each Pair style
-  int *multiple;      // 0 if style used once, else Mth instance
+  int nstyles;           // # of sub-styles
+  Pair **styles;         // list of Pair style classes
+  double *cutmax_style;  // max cutoff for each style
+  char **keywords;       // style name of each Pair style
+  int *multiple;         // 0 if style used once, else Mth instance
 
   int outerflag;    // toggle compute() when invoked by outer()
   int respaflag;    // 1 if different substyles are assigned to
diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp
index 2c0c574f70..a059deb3fb 100644
--- a/src/pair_hybrid_scaled.cpp
+++ b/src/pair_hybrid_scaled.cpp
@@ -276,6 +276,8 @@ void PairHybridScaled::settings(int narg, char **arg)
   // allocate list of sub-styles as big as possibly needed if no extra args
 
   styles = new Pair *[narg];
+  cutmax_style = new double[narg];
+  memset(cutmax_style, 0.0, narg*sizeof(double));
   keywords = new char *[narg];
   multiple = new int[narg];
 
diff --git a/src/read_data.cpp b/src/read_data.cpp
index bc19a7f2ad..1ec8210e5e 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -680,6 +680,13 @@ void ReadData::command(int narg, char **arg)
           error->all(FLERR,"Must define angle_style before BondAngle Coeffs");
         if (firstpass) anglecoeffs(2);
         else skip_lines(nangletypes);
+      } else if (strcmp(keyword,"UreyBradley Coeffs") == 0) {
+        if (atom->avec->angles_allow == 0)
+          error->all(FLERR,"Invalid data file section: UreyBradley Coeffs");
+        if (force->angle == nullptr)
+          error->all(FLERR,"Must define angle_style before UreyBradley Coeffs");
+        if (firstpass) anglecoeffs(3);
+        else skip_lines(nangletypes);
 
       } else if (strcmp(keyword,"MiddleBondTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
@@ -736,8 +743,8 @@ void ReadData::command(int narg, char **arg)
         for (i = 0; i < nfix; i++)
           if (strcmp(keyword,fix_section[i]) == 0) {
             if (firstpass) fix(fix_index[i],keyword);
-            else skip_lines(modify->fix[fix_index[i]]->read_data_skip_lines(keyword));
-            parse_keyword(0);
+            else skip_lines(modify->fix[fix_index[i]]->
+                            read_data_skip_lines(keyword));
             break;
           }
         if (i == nfix)
@@ -1844,6 +1851,7 @@ void ReadData::anglecoeffs(int which)
     if (which == 0) parse_coeffs(buf,nullptr,0,1,aoffset);
     else if (which == 1) parse_coeffs(buf,"bb",0,1,aoffset);
     else if (which == 2) parse_coeffs(buf,"ba",0,1,aoffset);
+    else if (which == 3) parse_coeffs(buf,"ub",0,1,aoffset);
     if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in AngleCoeffs section");
     force->angle->coeff(ncoeffarg,coeffarg);
     buf = next + 1;
diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index 8af19ee601..aa9ec0bbf0 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -121,7 +121,7 @@ void ReadDump::command(int narg, char **arg)
 
   // reset timestep to nstep
 
-  update->reset_timestep(nstep, true);
+  if (timestepflag) update->reset_timestep(nstep, true);
 
   // counters
 
@@ -1202,6 +1202,7 @@ int ReadDump::fields_and_keywords(int narg, char **arg)
 
   multiproc_nfile = 0;
   boxflag = 1;
+  timestepflag = 1;
   replaceflag = 1;
   purgeflag = 0;
   trimflag = 0;
@@ -1219,6 +1220,10 @@ int ReadDump::fields_and_keywords(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
       boxflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
+    } else if (strcmp(arg[iarg],"timestep") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
+      timestepflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+      iarg += 2;
     } else if (strcmp(arg[iarg],"replace") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
       replaceflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
diff --git a/src/read_dump.h b/src/read_dump.h
index 1a94cd1cd3..506cd197c1 100644
--- a/src/read_dump.h
+++ b/src/read_dump.h
@@ -63,7 +63,8 @@ class ReadDump : public Command {
   int dimension;    // same as in Domain
   int triclinic;
 
-  int boxflag;                 // overwrite simulation with dump file box params
+  int boxflag;                 // overwrite simulation box with dump file box params
+  int timestepflag;            // overwrite simulation timestep with dump file timestep
   int replaceflag, addflag;    // flags for processing dump snapshot atoms
   int trimflag, purgeflag;
   int scaleflag;        // user 0/1 if dump file coords are unscaled/scaled
diff --git a/src/special.cpp b/src/special.cpp
index 4aa80bc443..a7153b99d9 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -35,7 +35,7 @@ Special::Special(LAMMPS *lmp) : Pointers(lmp)
   MPI_Comm_rank(world,&me);
   MPI_Comm_size(world,&nprocs);
 
-  onetwo = onethree = onefour = nullptr;
+  onetwo = onethree = onefour = onefive = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -45,12 +45,13 @@ Special::~Special()
   memory->destroy(onetwo);
   memory->destroy(onethree);
   memory->destroy(onefour);
+  memory->destroy(onefive);
 }
 
 /* ----------------------------------------------------------------------
-   create 1-2, 1-3, 1-4 lists of topology neighbors
-   store in onetwo, onethree, onefour for each atom
-   store 3 counters in nspecial[i]
+   create 1-2, 1-3, 1-4 lists of topology neighbors, 1-5 list is optional
+   store in onetwo, onethree, onefour, onefive for each atom
+   store first 3 counters in nspecial[i], and 4th in nspecial15[i]
 ------------------------------------------------------------------------- */
 
 void Special::build()
@@ -69,9 +70,14 @@ void Special::build()
     utils::logmesg(lmp,mesg);
   }
 
+  // set onefive_flag if special_bonds command set it
+
+  onefive_flag = force->special_onefive;
+
   // initialize nspecial counters to 0
 
   int **nspecial = atom->nspecial;
+  int *nspecial15 = atom->nspecial15;
   int nlocal = atom->nlocal;
 
   for (int i = 0; i < nlocal; i++) {
@@ -80,6 +86,10 @@ void Special::build()
     nspecial[i][2] = 0;
   }
 
+  if (onefive_flag) {
+    for (int i = 0; i < nlocal; i++) nspecial15[i] = 0;
+  }
+
   // setup atomIDs and procowner vectors in rendezvous decomposition
 
   atom_owners();
@@ -96,8 +106,10 @@ void Special::build()
     utils::logmesg(lmp,"{:>6} = max # of 1-2 neighbors\n",maxall);
 
   // done if special_bond weights for 1-3, 1-4 are set to 1.0
+  // onefive_flag must also be off, else 1-4 is needed to create 1-5
 
-  if (force->special_lj[2] == 1.0 && force->special_coul[2] == 1.0 &&
+  if (!onefive_flag &&
+      force->special_lj[2] == 1.0 && force->special_coul[2] == 1.0 &&
       force->special_lj[3] == 1.0 && force->special_coul[3] == 1.0) {
     dedup();
     combine();
@@ -119,8 +131,10 @@ void Special::build()
     utils::logmesg(lmp,"{:>6} = max # of 1-3 neighbors\n",maxall);
 
   // done if special_bond weights for 1-4 are set to 1.0
+  // onefive_flag must also be off, else 1-4 is needed to create 1-5
 
-  if (force->special_lj[3] == 1.0 && force->special_coul[3] == 1.0) {
+  if (!onefive_flag &&
+      force->special_lj[3] == 1.0 && force->special_coul[3] == 1.0) {
     dedup();
     if (force->special_angle) angle_trim();
     combine();
@@ -141,7 +155,17 @@ void Special::build()
   if (me == 0)
     utils::logmesg(lmp,"{:>6} = max # of 1-4 neighbors\n",maxall);
 
-  // finish processing the onetwo, onethree, onefour lists
+  // optionally store 1-5 neighbors
+  // tally nspecial15[i] = # of 1-5 neighbors of atom i
+  // create onefive[i] = list of 1-5 neighbors for atom i
+
+  if (onefive_flag) {
+    onefive_build();
+    if (me == 0)
+      utils::logmesg(lmp,fmt::format("{:>6} = max # of 1-5 neighbors\n",maxall));
+  }
+
+  // finish processing the onetwo, onethree, onefour, onefive lists
 
   dedup();
   if (force->special_angle) angle_trim();
@@ -150,7 +174,6 @@ void Special::build()
   fix_alteration();
   memory->destroy(procowner);
   memory->destroy(atomIDs);
-
   timer_output(time1);
 }
 
@@ -446,7 +469,7 @@ void Special::onefour_build()
   // setup input buf to rendezvous comm
   // datums = pairs of onethree and onetwo partners where onethree is unknown
   //          these pairs are onefour neighbors
-  //          datum = onetwo ID, onetwo ID
+  //          datum = onethree ID, onetwo ID
   // owning proc for each datum = onethree ID % nprocs
 
   nsend = 0;
@@ -517,8 +540,113 @@ void Special::onefour_build()
   memory->sfree(outbuf);
 }
 
+/* ----------------------------------------------------------------------
+   optional onefive build
+   uses rendezvous comm
+------------------------------------------------------------------------- */
+
+void Special::onefive_build()
+{
+  int i,j,k,m,proc;
+
+  int **nspecial = atom->nspecial;
+  int *nspecial15 = atom->nspecial15;
+  int nlocal = atom->nlocal;
+
+  // nsend = # of my datums to send
+
+  int nsend = 0;
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < nspecial[i][2]; j++) {
+      m = atom->map(onefour[i][j]);
+      if (m < 0 || m >= nlocal) nsend += nspecial[i][0];
+    }
+  }
+
+  int *proclist;
+  memory->create(proclist,nsend,"special:proclist");
+  PairRvous *inbuf = (PairRvous *)
+    memory->smalloc((bigint) nsend*sizeof(PairRvous),"special:inbuf");
+
+  // setup input buf to rendezvous comm
+  // datums = pairs of onefour and onetwo partners where onefour is unknown
+  //          these pairs are onefive neighbors
+  //          datum = onefour ID, onetwo ID
+  // owning proc for each datum = onefour ID % nprocs
+
+  nsend = 0;
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < nspecial[i][2]; j++) {
+      m = atom->map(onefour[i][j]);
+      if (m >= 0 && m < nlocal) continue;
+      proc = onefour[i][j] % nprocs;
+      for (k = 0; k < nspecial[i][0]; k++) {
+        proclist[nsend] = proc;
+        inbuf[nsend].atomID = onefour[i][j];
+        inbuf[nsend].partnerID = onetwo[i][k];
+        nsend++;
+      }
+    }
+  }
+
+  // perform rendezvous operation
+
+  char *buf;
+  int nreturn = comm->rendezvous(RVOUS,nsend,(char *) inbuf,sizeof(PairRvous),
+                                 0,proclist,
+                                 rendezvous_pairs,0,buf,sizeof(PairRvous),
+                                 (void *) this);
+  PairRvous *outbuf = (PairRvous *) buf;
+
+  memory->destroy(proclist);
+  memory->sfree(inbuf);
+
+  // set nspecial15 and onefive for all owned atoms
+  // based on owned info plus rendezvous output info
+  // output datums = pairs of atoms that are 1-5 neighbors
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < nspecial[i][2]; j++) {
+      m = atom->map(onefour[i][j]);
+      if (m >= 0 && m < nlocal) nspecial15[m] += nspecial[i][0];
+    }
+  }
+
+  for (m = 0; m < nreturn; m++) {
+    i = atom->map(outbuf[m].atomID);
+    nspecial15[i]++;
+  }
+
+  int max = 0;
+  for (i = 0; i < nlocal; i++)
+    max = MAX(max,nspecial15[i]);
+
+  MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+  memory->create(onefive,nlocal,maxall,"special:onefive");
+
+  for (i = 0; i < nlocal; i++) nspecial15[i] = 0;
+
+  for (i = 0; i < nlocal; i++) {
+    for (j = 0; j < nspecial[i][2]; j++) {
+      m = atom->map(onefour[i][j]);
+      if (m < 0 || m >= nlocal) continue;
+      for (k = 0; k < nspecial[i][0]; k++) {
+        onefive[m][nspecial15[m]++] = onetwo[i][k];
+      }
+    }
+  }
+
+  for (m = 0; m < nreturn; m++) {
+    i = atom->map(outbuf[m].atomID);
+    onefive[i][nspecial15[i]++] = outbuf[m].partnerID;
+  }
+
+  memory->sfree(outbuf);
+}
+
 /* ----------------------------------------------------------------------
    remove duplicates within each of onetwo, onethree, onefour individually
+   also dedup onefive if enabled
 ------------------------------------------------------------------------- */
 
 void Special::dedup()
@@ -532,15 +660,18 @@ void Special::dedup()
 
   // use map to cull duplicates
   // exclude original atom explicitly
-  // adjust onetwo, onethree, onefour values to reflect removed duplicates
+  // adjust onetwo, onethree, onefour, onefive values to remove duplicates
   // must unset map for each atom
 
   int **nspecial = atom->nspecial;
+  int *nspecial15 = atom->nspecial15;
   tagint *tag = atom->tag;
   int nlocal = atom->nlocal;
 
   int unique;
 
+  // dedup onetwo
+
   for (i = 0; i < nlocal; i++) {
     unique = 0;
     atom->map_one(tag[i],0);
@@ -556,6 +687,8 @@ void Special::dedup()
     for (j = 0; j < unique; j++) atom->map_one(onetwo[i][j],-1);
   }
 
+  // dedup onethree
+
   for (i = 0; i < nlocal; i++) {
     unique = 0;
     atom->map_one(tag[i],0);
@@ -571,6 +704,8 @@ void Special::dedup()
     for (j = 0; j < unique; j++) atom->map_one(onethree[i][j],-1);
   }
 
+  // dedup onefour
+
   for (i = 0; i < nlocal; i++) {
     unique = 0;
     atom->map_one(tag[i],0);
@@ -586,6 +721,25 @@ void Special::dedup()
     for (j = 0; j < unique; j++) atom->map_one(onefour[i][j],-1);
   }
 
+  // dedup onefive
+
+  if (onefive_flag) {
+    for (i = 0; i < nlocal; i++) {
+      unique = 0;
+      atom->map_one(tag[i],0);
+      for (j = 0; j < nspecial15[i]; j++) {
+        m = onefive[i][j];
+        if (atom->map(m) < 0) {
+          onefive[i][unique++] = m;
+          atom->map_one(m,0);
+        }
+      }
+      nspecial15[i] = unique;
+      atom->map_one(tag[i],-1);
+      for (j = 0; j < unique; j++) atom->map_one(onefive[i][j],-1);
+    }
+  }
+
   // re-create map
 
   atom->map_init(0);
@@ -597,6 +751,7 @@ void Special::dedup()
    concatenate onetwo, onethree, onefour into master atom->special list
    remove duplicates between 3 lists, leave dup in first list it appears in
    convert nspecial[0], nspecial[1], nspecial[2] into cumulative counters
+   if 1-5 is enabled, reset nspecial15/special15 to remove dups with 1-2,1-3,1-4
 ------------------------------------------------------------------------- */
 
 void Special::combine()
@@ -608,6 +763,7 @@ void Special::combine()
   MPI_Comm_rank(world,&me);
 
   int **nspecial = atom->nspecial;
+  int *nspecial15 = atom->nspecial15;
   tagint *tag = atom->tag;
   int nlocal = atom->nlocal;
 
@@ -620,12 +776,14 @@ void Special::combine()
   atom->map_clear();
 
   // unique = # of unique nspecial neighbors of one atom
+  // unique15 = ditto for 1-5 interactions
   // cull duplicates using map to check for them
   // exclude original atom explicitly
   // must unset map for each atom
 
-  int unique;
+  int unique,unique15;
   int maxspecial = 0;
+  int maxspecial15 = 0;
 
   for (i = 0; i < nlocal; i++) {
     unique = 0;
@@ -655,15 +813,30 @@ void Special::combine()
 
     maxspecial = MAX(maxspecial,unique);
 
+    if (onefive_flag) {
+      unique15 = 0;
+      for (j = 0; j < nspecial15[i]; j++) {
+        m = onefive[i][j];
+        if (atom->map(m) < 0) {
+          unique15++;
+          atom->map_one(m,0);
+        }
+      }
+      maxspecial15 = MAX(maxspecial15,unique15);
+    }
+
     atom->map_one(tag[i],-1);
     for (j = 0; j < nspecial[i][0]; j++) atom->map_one(onetwo[i][j],-1);
     for (j = 0; j < nspecial[i][1]; j++) atom->map_one(onethree[i][j],-1);
     for (j = 0; j < nspecial[i][2]; j++) atom->map_one(onefour[i][j],-1);
+    if (onefive_flag)
+      for (j = 0; j < nspecial15[i]; j++) atom->map_one(onefive[i][j],-1);
   }
 
-  // if atom->maxspecial has been updated before, make certain
-  // we do not reset it to a smaller value. Since atom->maxspecial
-  // is initialized to 1, this ensures that it is larger than zero.
+  // if atom->maxspecial has been updated before,
+  //   make certain it is not reset to a smaller value
+  // since atom->maxspecial is initialized to 1,
+  //   this ensures that it stays larger than zero
 
   maxspecial = MAX(atom->maxspecial,maxspecial);
 
@@ -698,12 +871,23 @@ void Special::combine()
     memory->create(atom->special,atom->nmax,atom->maxspecial,"atom:special");
   }
 
-  tagint **special = atom->special;
+  // if 1-5 is enabled, similarly compute global maxspecial15 and reallocate
+
+  if (onefive_flag) {
+    maxspecial15 = MAX(atom->maxspecial15,maxspecial15);
+    MPI_Allreduce(&maxspecial15,&atom->maxspecial15,1,MPI_INT,MPI_MAX,world);
+    memory->destroy(atom->special15);
+    memory->create(atom->special15,atom->nmax,atom->maxspecial15,"atom:special15");
+  }
 
   // ----------------------------------------------------
   // fill special array with 1-2, 1-3, 1-4 neighs for each atom
+  // optionally fill special15 array with 1-5 neighs
   // ----------------------------------------------------
 
+  tagint **special = atom->special;
+  tagint **special15 = atom->special15;
+
   // again use map to cull duplicates
   // exclude original atom explicitly
   // adjust nspecial[i] values to reflect removed duplicates
@@ -740,8 +924,22 @@ void Special::combine()
     }
     nspecial[i][2] = unique;
 
+    if (onefive_flag) {
+      unique15 = 0;
+      for (j = 0; j < nspecial15[i]; j++) {
+        m = onefive[i][j];
+        if (atom->map(m) < 0) {
+          special15[i][unique15++] = m;
+          atom->map_one(m,0);
+        }
+      }
+      nspecial15[i] = unique15;
+    }
+
     atom->map_one(tag[i],-1);
     for (j = 0; j < nspecial[i][2]; j++) atom->map_one(special[i][j],-1);
+    if (onefive_flag)
+      for (j = 0; j < nspecial15[i]; j++) atom->map_one(special15[i][j],-1);
   }
 
   // re-create map
diff --git a/src/special.h b/src/special.h
index d4c8fc587b..f344eac3ca 100644
--- a/src/special.h
+++ b/src/special.h
@@ -27,7 +27,8 @@ class Special : protected Pointers {
  private:
   int me, nprocs;
   int maxall;
-  tagint **onetwo, **onethree, **onefour;
+  int onefive_flag;
+  tagint **onetwo,**onethree,**onefour,**onefive;
 
   // data used by rendezvous callback methods
 
@@ -51,6 +52,7 @@ class Special : protected Pointers {
   void onetwo_build_newton_off();
   void onethree_build();
   void onefour_build();
+  void onefive_build();
 
   void dedup();
   void angle_trim();
diff --git a/src/utils.cpp b/src/utils.cpp
index 87de538dfb..eb9e48985a 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -984,6 +984,19 @@ size_t utils::trim_and_count_words(const std::string &text, const std::string &s
   return utils::count_words(trim_comment(text), separators);
 }
 
+/* ----------------------------------------------------------------------
+   combine words in vector to single string with separator added between words
+------------------------------------------------------------------------- */
+std::string utils::join_words(const std::vector<std::string> &words, const std::string &sep)
+{
+  std::string result;
+
+  if (words.size() > 0) result = words[0];
+  for (std::size_t i = 1; i < words.size(); ++i) result += sep + words[i];
+
+  return result;
+}
+
 /* ----------------------------------------------------------------------
    Convert string into words on whitespace while handling single and
    double quotes.
diff --git a/src/utils.h b/src/utils.h
index 6726240d0d..279491e501 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -73,9 +73,9 @@ namespace utils {
    *  \param format format string of message to be printed
    *  \param args   arguments to format string */
 
-  template <typename S, typename... Args> void logmesg(LAMMPS *lmp, const S &format, Args &&...args)
+  template <typename... Args> void logmesg(LAMMPS *lmp, const std::string &format, Args &&...args)
   {
-    fmtargs_logmesg(lmp, format, fmt::make_args_checked<Args...>(format, args...));
+    fmtargs_logmesg(lmp, format, fmt::make_format_args(args...));
   }
 
   /*! \overload
@@ -486,6 +486,17 @@ namespace utils {
 
   size_t trim_and_count_words(const std::string &text, const std::string &separators = " \t\r\n\f");
 
+  /*! Take list of words and join them with a given separator text.
+   *
+   * This is the inverse operation of what the split_words() function
+   * Tokenizer classes do.
+   *
+   * \param words  STL vector with strings
+   * \param sep    separator string (may be empty)
+   * \return  string with the concatenated words and separators */
+
+  std::string join_words(const std::vector<std::string> &words, const std::string &sep);
+
   /*! Take text and split into non-whitespace words.
    *
    * This can handle strings with single and double quotes, escaped quotes,
diff --git a/src/variable.cpp b/src/variable.cpp
index 878066f466..168ccfa1cd 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -20,7 +20,7 @@
 #include "domain.h"
 #include "error.h"
 #include "fix.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "group.h"
 #include "info.h"
 #include "input.h"
@@ -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;
   }
 
@@ -2730,7 +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);
@@ -2745,7 +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));
@@ -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;
   }
 
@@ -3054,7 +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);
@@ -3066,7 +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));
@@ -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) {
@@ -3610,9 +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;
@@ -3622,13 +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);
-    if (tree) newtree->type = CWIGGLE;
+      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);
@@ -3637,13 +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));
@@ -4898,7 +4911,8 @@ VarReader::VarReader(LAMMPS *lmp, char *name, char *file, int flag) :
       error->all(FLERR,"Cannot use atomfile-style variable unless an atom map exists");
 
     id_fix = utils::strdup(std::string(name) + "_VARIABLE_STORE");
-    fixstore = dynamic_cast<FixStore *>( modify->add_fix(std::string(id_fix) + " all STORE peratom 0 1"));
+    fixstore = dynamic_cast<FixStorePeratom *>(
+      modify->add_fix(std::string(id_fix) + " all STORE/PERATOM 0 1"));
     buffer = new char[CHUNK*MAXLINE];
   }
 }
diff --git a/src/variable.h b/src/variable.h
index 52632ba6ce..1e05fd3904 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -151,7 +151,7 @@ class Variable : protected Pointers {
 
 class VarReader : protected Pointers {
  public:
-  class FixStore *fixstore;
+  class FixStorePeratom *fixstore;
   char *id_fix;
 
   VarReader(class LAMMPS *, char *, char *, int);
diff --git a/src/version.h b/src/version.h
index 4b95d1c910..5358478b59 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "23 Jun 2022"
+#define LAMMPS_VERSION "3 Aug 2022"
diff --git a/src/write_dump.cpp b/src/write_dump.cpp
index 2ce28f01e4..98f7981f2e 100644
--- a/src/write_dump.cpp
+++ b/src/write_dump.cpp
@@ -49,8 +49,7 @@ void WriteDump::command(int narg, char **arg)
   dumpargs[0] = (char *) "WRITE_DUMP";    // dump id
   dumpargs[1] = arg[0];                   // group
   dumpargs[2] = arg[1];                   // dump style
-  std::string ntimestep = std::to_string(MAX(update->ntimestep, 1));
-  dumpargs[3] = (char *) ntimestep.c_str();    // dump frequency
+  dumpargs[3] = utils::strdup(std::to_string(MAX(update->ntimestep, 1)));   // dump frequency
 
   for (int i = 2; i < modindex; ++i) dumpargs[i + 2] = arg[i];
 
@@ -61,9 +60,7 @@ void WriteDump::command(int narg, char **arg)
   // set multifile_override for DumpImage so that filename needs no "*"
 
   if (strcmp(arg[1], "image") == 0) (dynamic_cast<DumpImage *>(dump))->multifile_override = 1;
-
   if (strcmp(arg[1], "cfg") == 0) (dynamic_cast<DumpCFG *>(dump))->multifile_override = 1;
-
   if ((update->first_update == 0) && (comm->me == 0))
     error->warning(FLERR, "Calling write_dump before a full system init.");
 
@@ -73,5 +70,6 @@ void WriteDump::command(int narg, char **arg)
   // delete the Dump instance and local storage
 
   output->delete_dump(dumpargs[0]);
+  delete[] dumpargs[3];
   delete[] dumpargs;
 }
diff --git a/tools/README b/tools/README
index f53197bd18..22d9c8ea18 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
+tinker2lmp.py          convert Tinker input files to LAMMPS input files
 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/kate/lammps.xml b/tools/kate/lammps.xml
index 0d8ba0fda4..d97b5cc8d3 100644
--- a/tools/kate/lammps.xml
+++ b/tools/kate/lammps.xml
@@ -394,6 +394,8 @@
     <item>edip</item>
     <item>eff/cut</item>
     <item>gauss/cut</item>
+    <item>lj/spica</item>
+    <item>lj/spica/coul/long</item>
     <item>lj/sdk</item>
     <item>lj/sdk/coul/long</item>
     <item>lj/sf</item>
@@ -517,6 +519,10 @@
     <item>lj/gromacs/coul/gromacs/omp</item>
     <item>lj/gromacs/cuda</item>
     <item>lj/gromacs/omp</item>
+    <item>lj/spica/gpu</item>
+    <item>lj/spica/omp</item>
+    <item>lj/spica/coul/long/gpu</item>
+    <item>lj/spica/coul/long/omp</item>
     <item>lj/sdk/gpu</item>
     <item>lj/sdk/omp</item>
     <item>lj/sdk/coul/long/gpu</item>
@@ -596,6 +602,7 @@
     <item>table</item>
   </list>
   <list name="kw_optional_as_potentials">
+    <item>spica</item>
     <item>sdk</item>
     <item>cosine/shift</item>
     <item>cosine/shift/exp</item>
diff --git a/tools/moltemplate/README.txt b/tools/moltemplate/README.txt
index 97f68a85de..c33554b14d 100644
--- a/tools/moltemplate/README.txt
+++ b/tools/moltemplate/README.txt
@@ -9,7 +9,7 @@ cross-platform, text-based molecule and topology builder for LAMMPS.
 Moltemplate was originally conceived for building custom coarse-grained
 molecular models, but it has since been generalized for all-atom simulations
 as well.  It currently supports the OPLS, COMPASS, AMBER(GAFF,GAFF2),
-MARTINI, SDK, LOPLS(2015), and TraPPE(1998) force fields, and includes
+MARTINI, SPICA(SDK), LOPLS(2015), and TraPPE(1998) force fields, and includes
 (New force fields and examples are added continually through user
 contributions).
 
diff --git a/tools/python/README b/tools/python/README
index 7067d1b9e1..433b86b315 100644
--- a/tools/python/README
+++ b/tools/python/README
@@ -30,7 +30,7 @@ scripts expose, so if you want to do something beyond what these
 scripts perform, you should learn about Pizza.py.  See this WWW page
 for details and download info:
 
-www.sandia.gov/~sjplimp/pizza.html
+https://lammps.github.io/pizza
 
 The tools in the Pizza.py src directory are identical to those in the
 pizza sub-directory of lammps/tools/python.  The header section of
diff --git a/tools/python/pizza/cfg.py b/tools/python/pizza/cfg.py
index d39d8990ce..dc64ef50ff 100644
--- a/tools/python/pizza/cfg.py
+++ b/tools/python/pizza/cfg.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py
index 015cd8f0e7..6224192093 100644
--- a/tools/python/pizza/dump.py
+++ b/tools/python/pizza/dump.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/tools/python/pizza/gnu.py b/tools/python/pizza/gnu.py
index 41d19e0139..004c837f63 100644
--- a/tools/python/pizza/gnu.py
+++ b/tools/python/pizza/gnu.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/tools/python/pizza/log.py b/tools/python/pizza/log.py
index d967b4a33a..92190ec929 100644
--- a/tools/python/pizza/log.py
+++ b/tools/python/pizza/log.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/tools/python/pizza/pdbfile.py b/tools/python/pizza/pdbfile.py
index efdf32fab1..7ae3546faf 100644
--- a/tools/python/pizza/pdbfile.py
+++ b/tools/python/pizza/pdbfile.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/tools/python/pizza/xyz.py b/tools/python/pizza/xyz.py
index 1b905cc046..0d96e15096 100644
--- a/tools/python/pizza/xyz.py
+++ b/tools/python/pizza/xyz.py
@@ -1,4 +1,4 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
+# Pizza.py toolkit, https://lammps.github.io/pizza
 # Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
 #
 # Copyright (2005) Sandia Corporation.  Under the terms of Contract
diff --git a/tools/stl_bin2txt.cpp b/tools/stl_bin2txt.cpp
index 0c042ec975..976c3ad089 100644
--- a/tools/stl_bin2txt.cpp
+++ b/tools/stl_bin2txt.cpp
@@ -52,6 +52,7 @@ int main(int argc, char **argv)
         printf("Error reading binary STL header: %s\n", strerror(errno));
         return 4;
     }
+    title[79] = '\0'; // ensure null termination of title string
     count = strlen(title);
     if (count == 0) snprintf(title, 80, "STL object from file %s", argv[1]);
 
diff --git a/tools/tinker/README b/tools/tinker/README
new file mode 100644
index 0000000000..018db181c8
--- /dev/null
+++ b/tools/tinker/README
@@ -0,0 +1,26 @@
+Examples for how this tool created the data files in the
+examples/amoeba directory:
+
+** water_dimer:
+
+% python tinker2lmp.py -xyz water_dimer.xyz -amoeba amoeba_water.prm -data data.water_dimer.amoeba
+
+% python tinker2lmp.py -xyz water_dimer.xyz -hippo hippo_water.prm -data data.water_dimer.hippo
+
+** water_hexamer:
+
+% python tinker2lmp.py -xyz water_hexamer.xyz -amoeba amoeba_water.prm -data data.water_hexamer.amoeba
+
+% python tinker2lmp.py -xyz water_hexamer.xyz -hippo hippo_water.prm -data data.water_hexamer.hippo
+
+** water_box:
+
+% python tinker2lmp.py -xyz water_box.xyz -amoeba amoeba_water.prm -data data.water_box.amoeba -pbc 18.643 18.643 18.643
+
+% python tinker2lmp.py -xyz water_box.xyz -hippo hippo_water.prm -data data.water_box.hippo -pbc 18.643 18.643 18.643
+
+** ubiquitin:
+
+% python tinker2lmp.py -xyz ubiquitin.xyz -amoeba amoeba_ubiquitin.prm -data data.ubiquitin.new -pbc 54.99 41.91 41.91 -bitorsion bitorsion.ubiquitin.data.new
+
+
diff --git a/tools/tinker/data.py b/tools/tinker/data.py
new file mode 100644
index 0000000000..5d6951422f
--- /dev/null
+++ b/tools/tinker/data.py
@@ -0,0 +1,402 @@
+# Pizza.py toolkit, https://lammps.github.io/pizza
+# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+#
+# Copyright (2005) Sandia Corporation.  Under the terms of Contract
+# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+# certain rights in this software.  This software is distributed under
+# the GNU General Public License.
+
+# data tool
+
+from __future__ import print_function
+oneline = "Read, write, manipulate LAMMPS data files"
+
+docstr = """
+d = data("data.poly")            read a LAMMPS data file, can be gzipped
+d = data()           create an empty data file
+
+d.map(1,"id",3,"x")              assign names to atom columns (1-N)
+
+coeffs = d.get("Pair Coeffs")    extract info from data file section
+q = d.get("Atoms",4)
+
+  1 arg = all columns returned as 2d array of floats
+  2 args = Nth column returned as vector of floats
+
+d.reorder("Atoms",1,3,2,4,5)     reorder columns (1-N) in a data file section
+
+  1,3,2,4,5 = new order of previous columns, can delete columns this way
+
+d.title = "My LAMMPS data file"  set title of the data file
+d.headers["atoms"] = 1500        set a header value
+d.sections["Bonds"] = lines      set a section to list of lines (with newlines)
+d.delete("bonds")        delete a keyword or section of data file
+d.delete("Bonds")
+d.replace("Atoms",5,vec)         replace Nth column of section with vector
+d.newxyz(dmp,1000)       replace xyz in Atoms with xyz of snapshot N
+
+  newxyz assumes id,x,y,z are defined in both data and dump files
+    also replaces ix,iy,iz if they are defined
+
+index,time,flag = d.iterator(0/1)          loop over single data file snapshot
+time,box,atoms,bonds,tris,lines = d.viz(index)   return list of viz objects
+
+  iterator() and viz() are compatible with equivalent dump calls
+  iterator() called with arg = 0 first time, with arg = 1 on subsequent calls
+    index = timestep index within dump object (only 0 for data file)
+    time = timestep value (only 0 for data file)
+    flag = -1 when iteration is done, 1 otherwise
+  viz() returns info for specified timestep index (must be 0)
+    time = 0
+    box = [xlo,ylo,zlo,xhi,yhi,zhi]
+    atoms = id,type,x,y,z for each atom as 2d array
+    bonds = id,type,x1,y1,z1,x2,y2,z2,t1,t2 for each bond as 2d array
+      NULL if bonds do not exist
+    tris = NULL
+    lines = NULL
+
+d.write("data.new")             write a LAMMPS data file
+"""
+
+# History
+#   8/05, Steve Plimpton (SNL): original version
+#   11/07, added triclinic box support
+
+# ToDo list
+
+# Variables
+#   title = 1st line of data file
+#   names = dictionary with atom attributes as keys, col #s as values
+#   headers = dictionary with header name as key, value or tuple as values
+#   sections = dictionary with section name as key, array of lines as values
+#   nselect = 1 = # of snapshots
+
+# Imports and external programs
+
+from os import popen
+
+try: tmp = PIZZA_GUNZIP
+except: PIZZA_GUNZIP = "gunzip"
+
+# Class definition
+
+class data(object):
+
+  # --------------------------------------------------------------------
+
+  def __init__(self,*list):
+    self.nselect = 1
+
+    if len(list) == 0:
+      self.title = "LAMMPS data file"
+      self.names = {}
+      self.headers = {}
+      self.sections = {}
+      return
+
+    file = list[0]
+    if file[-3:] == ".gz": f = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r')
+    else: f = open(file)
+
+    self.title = f.readline()
+    self.names = {}
+
+    headers = {}
+    while 1:
+      line = f.readline()
+      line = line.strip()
+      if len(line) == 0:
+        continue
+      found = 0
+      for keyword in hkeywords:
+        if line.find(keyword) >= 0:
+          found = 1
+          words = line.split()
+          if keyword == "xlo xhi" or keyword == "ylo yhi" or \
+            keyword == "zlo zhi":
+            headers[keyword] = (float(words[0]),float(words[1]))
+          elif keyword == "xy xz yz":
+            headers[keyword] = \
+              (float(words[0]),float(words[1]),float(words[2]))
+          else:
+            headers[keyword] = int(words[0])
+      if not found:
+        break
+
+    sections = {}
+    while 1:
+      found = 0
+      for pair in skeywords:
+        keyword,length = pair[0],pair[1]
+        if keyword == line:
+          found = 1
+          if length not in headers:
+            raise (Exception, "data section %s has no matching header value" % line)
+          f.readline()
+          list = []
+          for i in range(headers[length]): list.append(f.readline())
+          sections[keyword] = list
+      if not found:
+        raise (Exception,"invalid section %s in data file" % line)
+      f.readline()
+      line = f.readline()
+      if not line:
+        break
+      line = line.strip()
+
+    f.close()
+    self.headers = headers
+    self.sections = sections
+
+  # --------------------------------------------------------------------
+  # assign names to atom columns
+
+  def map(self,*pairs):
+    if len(pairs) % 2 != 0:
+      raise Exception("data map() requires pairs of mappings")
+    for i in range(0,len(pairs),2):
+      j = i + 1
+      self.names[pairs[j]] = pairs[i]-1
+
+  # --------------------------------------------------------------------
+  # extract info from data file fields
+
+  def get(self,*list):
+    if len(list) == 1:
+      field = list[0]
+      array = []
+      lines = self.sections[field]
+      for line in lines:
+        words = line.split()
+        values = list(map(float,words))
+        array.append(values)
+      return array
+    elif len(list) == 2:
+      field = list[0]
+      n = list[1] - 1
+      vec = []
+      lines = self.sections[field]
+      for line in lines:
+        words = line.split()
+        vec.append(float(words[n]))
+      return vec
+    else:
+      raise Exception("invalid arguments for data.get()")
+
+  # --------------------------------------------------------------------
+  # reorder columns in a data file field
+
+  def reorder(self,name,*order):
+    n = len(order)
+    natoms = len(self.sections[name])
+    oldlines = self.sections[name]
+    newlines = natoms*[""]
+    for index in order:
+      for i in range(len(newlines)):
+        words = oldlines[i].split()
+        newlines[i] += words[index-1] + " "
+    for i in range(len(newlines)):
+      newlines[i] += "\n"
+    self.sections[name] = newlines
+
+  # --------------------------------------------------------------------
+  # replace a column of named section with vector of values
+
+  def replace(self,name,icol,vector):
+    lines = self.sections[name]
+    newlines = []
+    j = icol - 1
+    for i in range(len(lines)):
+      line = lines[i]
+      words = line.split()
+      words[j] = str(vector[i])
+      newline = ' '.join(words) + '\n'
+      newlines.append(newline)
+    self.sections[name] = newlines
+
+  # --------------------------------------------------------------------
+  # replace x,y,z in Atoms with x,y,z values from snapshot ntime of dump object
+  # assumes id,x,y,z are defined in both data and dump files
+  # also replaces ix,iy,iz if they are defined
+
+  def newxyz(self,dm,ntime):
+    nsnap = dm.findtime(ntime)
+
+    dm.sort(ntime)
+    x,y,z = dm.vecs(ntime,"x","y","z")
+
+    self.replace("Atoms",self.names['x']+1,x)
+    self.replace("Atoms",self.names['y']+1,y)
+    self.replace("Atoms",self.names['z']+1,z)
+
+    if "ix" in dm.names and "ix" in self.names:
+      ix,iy,iz = dm.vecs(ntime,"ix","iy","iz")
+      self.replace("Atoms",self.names['ix']+1,ix)
+      self.replace("Atoms",self.names['iy']+1,iy)
+      self.replace("Atoms",self.names['iz']+1,iz)
+
+  # --------------------------------------------------------------------
+  # delete header value or section from data file
+
+  def delete(self,keyword):
+
+    if keyword in self.headers: del self.headers[keyword]
+    elif keyword in self.sections: del self.sections[keyword]
+    else: raise Exception("keyword not found in data object")
+
+  # --------------------------------------------------------------------
+  # write out a LAMMPS data file
+
+  def write(self,file):
+    f = open(file,"w")
+    print(self.title, file=f)
+
+    # write any keywords in standard list hkeywords
+    #   in the order they are in hkeywords
+    # then write any extra keywords at end of header section
+
+    for keyword in hkeywords:
+      if keyword in self.headers:
+        if keyword == "xlo xhi" or keyword == "ylo yhi" or \
+               keyword == "zlo zhi":
+          pair = self.headers[keyword]
+          print(pair[0],pair[1],keyword, file=f)
+        elif keyword == "xy xz yz":
+          triple = self.headers[keyword]
+          print(triple[0],triple[1],triple[2],keyword, file=f)
+        else:
+          print(self.headers[keyword],keyword, file=f)
+
+    for keyword in list(self.headers.keys()):
+      if keyword not in hkeywords:
+        print(self.headers[keyword],keyword, file=f)
+
+    # write any sections in standard list skeywords
+    #   in the order they are in skeywords
+    # then write any extra sections at end of file
+
+    for pair in skeywords:
+      keyword = pair[0]
+      if keyword in self.sections:
+        print("\n%s\n" % keyword, file=f)
+        for line in self.sections[keyword]:
+          print(line, end='', file=f)
+
+    skeyfirst = [pair[0] for pair in skeywords]
+
+    for keyword in list(self.sections.keys()):
+      if keyword not in skeyfirst:
+        print("\n%s\n" % keyword, file=f)
+        for line in self.sections[keyword]:
+          print(line, end='', file=f)
+
+    f.close()
+
+  # --------------------------------------------------------------------
+  # iterator called from other tools
+
+  def iterator(self,flag):
+    if flag == 0: return 0,0,1
+    return 0,0,-1
+
+  # --------------------------------------------------------------------
+  # time query from other tools
+
+  def findtime(self,n):
+    if n == 0: return 0
+    raise(Exception, "no step %d exists" % (n))
+
+  # --------------------------------------------------------------------
+  # return list of atoms and bonds to viz for data object
+
+  def viz(self,isnap):
+    if isnap: raise Exception("cannot call data.viz() with isnap != 0")
+
+    id = self.names["id"]
+    type = self.names["type"]
+    x = self.names["x"]
+    y = self.names["y"]
+    z = self.names["z"]
+
+    xlohi = self.headers["xlo xhi"]
+    ylohi = self.headers["ylo yhi"]
+    zlohi = self.headers["zlo zhi"]
+    box = [xlohi[0],ylohi[0],zlohi[0],xlohi[1],ylohi[1],zlohi[1]]
+
+    # create atom list needed by viz from id,type,x,y,z
+
+    atoms = []
+    atomlines = self.sections["Atoms"]
+    for line in atomlines:
+      words = line.split()
+      atoms.append([int(words[id]),int(words[type]),
+                    float(words[x]),float(words[y]),float(words[z])])
+
+    # create list of current bond coords from list of bonds
+    # assumes atoms are sorted so can lookup up the 2 atoms in each bond
+
+    bonds = []
+    if "Bonds" in self.sections:
+      bondlines = self.sections["Bonds"]
+      for line in bondlines:
+        words = line.split()
+        bid,btype   = int(words[0]),int(words[1])
+        atom1,atom2 = int(words[2]),int(words[3])
+        atom1words  = atomlines[atom1-1].split()
+        atom2words  = atomlines[atom2-1].split()
+        bonds.append([bid,btype,
+                      float(atom1words[x]),float(atom1words[y]),
+                      float(atom1words[z]),
+                      float(atom2words[x]),float(atom2words[y]),
+                      float(atom2words[z]),
+                      float(atom1words[type]),float(atom2words[type])])
+
+    tris = []
+    lines = []
+    return 0,box,atoms,bonds,tris,lines
+
+  # --------------------------------------------------------------------
+  # return box size
+
+  def maxbox(self):
+    xlohi = self.headers["xlo xhi"]
+    ylohi = self.headers["ylo yhi"]
+    zlohi = self.headers["zlo zhi"]
+    return [xlohi[0],ylohi[0],zlohi[0],xlohi[1],ylohi[1],zlohi[1]]
+
+  # --------------------------------------------------------------------
+  # return number of atom types
+
+  def maxtype(self):
+    return self.headers["atom types"]
+
+# --------------------------------------------------------------------
+# standard data file keywords, both header and main sections
+
+hkeywords = ["atoms","ellipsoids","lines","triangles","bodies",
+             "bonds","angles","dihedrals","impropers",
+             "atom types","bond types","angle types","dihedral types",
+             "improper types",
+             "xlo xhi","ylo yhi","zlo zhi","xy xz yz"]
+
+skeywords = [["Masses","atom types"],
+             ["Atoms","atoms"],["Ellipsoids","ellipsoids"],
+             ["Lines","lines"],["Triangles","triangles"],["Bodies","bodies"],
+             ["Velocities","atoms"],
+             ["Bonds","bonds"],
+             ["Angles","angles"],
+             ["Dihedrals","dihedrals"],
+             ["Impropers","impropers"],
+             ["Pair Coeffs","atom types"],
+             ["Bond Coeffs","bond types"],
+             ["Angle Coeffs","angle types"],
+             ["Dihedral Coeffs","dihedral types"],
+             ["Improper Coeffs","improper types"],
+             ["BondBond Coeffs","angle types"],
+             ["BondAngle Coeffs","angle types"],
+             ["MiddleBondTorsion Coeffs","dihedral types"],
+             ["EndBondTorsion Coeffs","dihedral types"],
+             ["AngleTorsion Coeffs","dihedral types"],
+             ["AngleAngleTorsion Coeffs","dihedral types"],
+             ["BondBond13 Coeffs","dihedral types"],
+             ["AngleAngle Coeffs","improper types"]]
diff --git a/tools/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py
new file mode 100644
index 0000000000..e3ae59748c
--- /dev/null
+++ b/tools/tinker/tinker2lmp.py
@@ -0,0 +1,1646 @@
+#!/bin/env python
+
+# convert a Tinker XYZ file + PRM file to a LAMMPS data file
+
+# Syntax: python tinker2lmp.py -switch args -switch args ...
+#   -xyz file = Tinker XYZ file name (required)
+#   -amoeba file = AMOEBA PRM force field file name (required, or hippo)
+#   -hippo file = HIPPO PRM force field file name (required, or amoeba)
+#   -data file = LAMMPS data file to output (required)
+#   -bitorsion file = LAMMPS fix bitorsion file to output (required if BiTorsions)
+#   -nopbc = non-periodic system (default)
+#   -pbc xhi yhi zhi = periodic system from 0 to hi in each dimension (optional)
+#   -rep Nx Ny Nz outfile = replicate periodic system by Nx by Ny by Nz (optional)
+#      outfile = new xyz file to write out, Null if no file
+
+# Author: Steve Plimpton
+
+from __future__ import print_function
+import sys,os,math
+from data import data
+
+BIG = 1.0e20
+DELTA = 0.001     # delta on LAMMPS shrink-wrap box size, in Angstroms
+
+# ----------------------
+# methods and classes
+# ----------------------
+
+# print an error message and exit
+
+def error(txt="""
+Syntax: tinker2lmp.py -switch args ...
+  -xyz file
+  -amoeba file
+  -hippo file
+  -data file
+  -bitorsion file
+  -nopbc
+  -pbc xhi yhi zhi"""):
+  sys.exit("ERROR: " + txt)
+
+# read and store values from a Tinker xyz file
+
+class XYZfile(object):
+  def __init__(self,file):
+    lines = open(file,'r').readlines()
+    header = lines[0]
+    natoms = int(lines[0].split()[0])
+    id = []
+    label = []
+    type = []
+    x = []
+    y = []
+    z = []
+    bonds = []
+
+    for line in lines[1:natoms+1]:
+      words = line.split()
+      id.append(int(words[0]))
+      label.append(words[1])
+      x.append(words[2])
+      y.append(words[3])
+      z.append(words[4])
+      type.append(int(words[5]))
+      blist = words[6:]
+      blist = [int(one) for one in blist]
+      bonds.append(blist)
+
+    self.header = header
+    self.natoms = natoms
+    self.id = id
+    self.label = label
+    self.type = type
+    self.x = x
+    self.y = y
+    self.z = z
+    self.bonds = bonds
+
+  # set bond images flags in each dim for each bond of each atom
+  # used for replication of a periodic system
+  # 0 = bond partner is closer then half box in dim
+  # -1 = bond partner is on other side of lower box bound in dim
+  # +1 = bond partner is on other side of upper box bound in dim
+
+  def bond_images(self):
+
+    xhalfsq = 0.25 * boxhi[0]*boxhi[0]
+    yhalfsq = 0.25 * boxhi[1]*boxhi[1]
+    zhalfsq = 0.25 * boxhi[2]*boxhi[2]
+
+    x = self.x
+    y = self.y
+    z = self.z
+    bonds = self.bonds
+    imageflags = []
+
+    for i in range(self.natoms):
+      xi = float(x[i])
+      yi = float(y[i])
+      zi = float(z[i])
+      oneflags = []
+
+      for j in bonds[i]:
+        xj = float(x[j-1])
+        yj = float(y[j-1])
+        zj = float(z[j-1])
+        dx = xi - xj
+        dy = yi - yj
+        dz = zi - zj
+
+        if dx*dx <= xhalfsq: ximage = 0
+        elif xi < xj: ximage = -1
+        elif xi > xj: ximage = 1
+        if dy*dy <= yhalfsq: yimage = 0
+        elif yi < yj: yimage = -1
+        elif yi > yj: yimage = 1
+        if dz*dz <= zhalfsq: zimage = 0
+        elif zi < zj: zimage = -1
+        elif zi > zj: zimage = 1
+        oneflags.append((ximage,yimage,zimage))
+
+      imageflags.append(oneflags)
+
+    self.imageflags = imageflags
+
+  # replicate system by Nx and Ny and Nz in each dim
+  # rebuild data structs (except imageflags) in this class
+  # also alter global boxhi
+
+  def replicate(self,nx,ny,nz):
+
+    natoms = self.natoms
+    id = self.id
+    label = self.label
+    type = self.type
+    x = self.x
+    y = self.y
+    z = self.z
+    bonds = self.bonds
+    imageflags = self.imageflags
+
+    xbox = boxhi[0]
+    ybox = boxhi[1]
+    zbox = boxhi[2]
+
+    idnew = []
+    labelnew = []
+    typenew = []
+    xnew = []
+    ynew = []
+    znew = []
+    bondsnew = []
+
+    count = 0
+    for k in range(nz):
+      for j in range(ny):
+        for i in range(nx):
+          for m in range(natoms):
+            count += 1
+            idnew.append(count)
+            labelnew.append(label[m])
+            typenew.append(type[m])
+            xnew.append(str(float(x[m]) + i*xbox))
+            ynew.append(str(float(y[m]) + j*ybox))
+            znew.append(str(float(z[m]) + k*zbox))
+
+            oneflags = imageflags[m]
+            onebonds = []
+
+            for n,mbond in enumerate(bonds[m]):
+
+              # ijk new = which replicated box the mbond atom is in
+
+              if oneflags[n][0] == 0: inew = i
+              elif oneflags[n][0] == -1: inew = i - 1
+              elif oneflags[n][0] == 1: inew = i + 1
+              if inew < 0: inew = nx-1
+              if inew == nx: inew = 0
+
+              if oneflags[n][1] == 0: jnew = j
+              elif oneflags[n][1] == -1: jnew = j - 1
+              elif oneflags[n][1] == 1: jnew = j + 1
+              if jnew < 0: jnew = ny-1
+              if jnew == ny: jnew = 0
+
+              if oneflags[n][2] == 0: knew = k
+              elif oneflags[n][2] == -1: knew = k - 1
+              elif oneflags[n][2] == 1: knew = k + 1
+              if knew < 0: knew = nz-1
+              if knew == nz: knew = 0
+
+              # bondnew = replicated atom ID of bond partner
+              # based on replication box (inew,jnew,knew) that owns it
+
+              bondnew = mbond + natoms*(knew*ny*nx + jnew*nx + inew)
+              onebonds.append(bondnew)
+
+            bondsnew.append(onebonds)
+
+    self.natoms = natoms * nx*ny*nz
+    self.id = idnew
+    self.label = labelnew
+    self.type = typenew
+    self.x = xnew
+    self.y = ynew
+    self.z = znew
+    self.bonds = bondsnew
+
+  # write out new xyzfile for replicated system
+
+  def output(self,outfile):
+    fp = open(outfile,'w')
+    words = self.header.split()
+    print(self.natoms,"replicated",' '.join(words[1:]), file=fp)
+
+    id = self.id
+    label = self.label
+    type = self.type
+    x = self.x
+    y = self.y
+    z = self.z
+    bonds = self.bonds
+
+    # NOTE: worry about formatting of line
+
+    for i in range(self.natoms):
+      print(i+1,label[i],x[i],y[i],z[i],type[i], end=' ', file=fp)
+      for j in bonds[i]: print(j, end=' ', file=fp)
+      print(file=fp)
+
+    fp.close()
+
+  # triplet of atoms in an angle = atom 1,2,3
+  # atom2 is center atom
+  # nbonds = number of atoms which atom2 is bonded to
+  # hcount = # of H atoms which atom2 is bonded to, excluding atom1 and atom3
+
+  def angle_hbond_count(self,atom1,atom2,atom3,lmptype,lmpmass):
+    bondlist = self.bonds[atom2-1]
+    nbonds = len(bondlist)
+
+    hcount = 0
+    for bondID in bondlist:
+      if atom1 == bondID: continue
+      if atom3 == bondID: continue
+      massone = lmpmass[lmptype[bondID-1]-1]
+      if int(massone+0.5) == 1: hcount += 1
+
+    return nbonds,hcount
+
+# read and store select values from a Tinker force field PRM file
+# ntypes = # of Tinker types
+# per-type values: class and mass
+# scalar force field params in Force Field Definition section
+# bond, angle, dihedral coeffs indexed by Tinker classes
+
+class PRMfile(object):
+  def __init__(self,file):
+    lines = open(file,'r').readlines()
+    self.nlines = len(lines)
+    self.lines = lines
+
+    self.force_field_definition()
+    self.classes,self.masses = self.peratom()
+    self.polgroup = self.polarize()
+    self.bondparams = self.bonds()
+    self.angleparams = self.angles()
+    self.bondangleparams = self.bondangles()
+    self.torsionparams = self.torsions()
+    self.opbendparams = self.opbend()
+    self.ureyparams = self.ureybonds()
+    self.pitorsionparams = self.pitorsions()
+    self.bitorsionparams = self.bitorsions()
+    self.ntypes = len(self.masses)
+
+  # find a section in the PRM file
+
+  def find_section(self,txt):
+    txt = "##  %s  ##" % txt
+    for iline,line in enumerate(self.lines):
+      if txt in line: return iline
+    return -1
+
+  # scalar params
+
+  def force_field_definition(self):
+    iline = self.find_section("Force Field Definition")
+    iline += 3
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "bond-cubic": self.bond_cubic = float(words[1])
+        elif words[0] == "bond-quartic": self.bond_quartic = float(words[1])
+        elif words[0] == "angle-cubic": self.angle_cubic = float(words[1])
+        elif words[0] == "angle-quartic": self.angle_quartic = float(words[1])
+        elif words[0] == "angle-pentic": self.angle_pentic = float(words[1])
+        elif words[0] == "angle-sextic": self.angle_sextic = float(words[1])
+      iline += 1
+
+  # atom classes and masses
+
+  def peratom(self):
+    classes = []
+    masses = []
+    iline = self.find_section("Atom Type Definitions")
+    if iline < 0: return classes,masses
+    iline += 3
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        # NOTE: assumes atom entries are numbered consecutively
+        if words[0] == "atom":
+          classes.append(int(words[2]))
+          masses.append(float(words[-2]))
+      iline += 1
+    return classes,masses
+
+  # replicate per-atom data: classes and masses
+
+  def replicate_peratom(self,nx,ny,nz):
+    classes = self.classes
+    masses = self.masses
+    natoms = len(self.masses)
+
+    classes_new = []
+    masses_new = []
+
+    for k in range(nz):
+      for j in range(ny):
+        for i in range(nx):
+          for m in range(natoms):
+            classes_new.append(classes[m])
+            masses_new.append(masses[m])
+
+    self.classes = classes_new
+    self.masses = masses_new
+
+  # polarization groups
+
+  def polarize(self):
+    polgroup = []
+    iline = self.find_section("Dipole Polarizability Parameters")
+    if iline < 0: return polgroup
+    iline += 3
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        # trim off any end-of-line comments
+        if "!!" in words: words = words[:words.index("!!")]
+        # NOTE: assumes polarize entries are numbered consecutively
+        if words[0] == "polarize":
+          if amoeba: bondtypes = words[4:]
+          if hippo: bondtypes = words[3:]
+          bondtypes = [int(one) for one in bondtypes]
+          polgroup.append(bondtypes)
+      iline += 1
+    return polgroup
+
+  # convert PRMfile params to LAMMPS bond_style class2 params
+
+  def bonds(self):
+    params = []
+    iline = self.find_section("Bond Stretching Parameters")
+    if iline < 0: return params
+    iline += 3
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "bond":
+          class1 = int(words[1])
+          class2 = int(words[2])
+          value1 = float(words[3])
+          value2 = float(words[4])
+          lmp1 = value2
+          lmp2 = value1
+          lmp3 = self.bond_cubic * value1
+          lmp4 = self.bond_quartic * value1
+          params.append((class1,class2,lmp1,lmp2,lmp3,lmp4))
+      iline += 1
+    return params
+
+  # convert PRMfile params to LAMMPS angle_style class2/p6 params
+  # line may have prefactor plus 1,2,3 angle0 params
+  # save prefactor/angle0 pairs as option 1,2,3
+
+  def angles(self):
+    r2d = 180.0 / math.pi
+    ubflag = 0
+    params = []
+    iline = self.find_section("Angle Bending Parameters")
+    if iline < 0: return params
+    iline += 3
+    while iline < self.nlines:
+      line = self.lines[iline]
+      line = line[:line.find("!!")]
+      words = line.split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "angle" or words[0] == "anglep":
+          if words[0] == "angle": pflag = 0
+          if words[0] == "anglep": pflag = 1
+
+          class1 = int(words[1])
+          class2 = int(words[2])
+          class3 = int(words[3])
+          value1 = float(words[4])
+          value2 = float(words[5])
+          option1 = ()
+          option2 = ()
+          option3 = ()
+
+          lmp1 = value2
+          lmp2 = value1
+          lmp3 = self.angle_cubic * value1 * r2d
+          lmp4 = self.angle_quartic * value1 * r2d*r2d
+          lmp5 = self.angle_pentic * value1 * r2d*r2d*r2d
+          lmp6 = self.angle_sextic * value1 * r2d*r2d*r2d*r2d
+
+          option1 = (pflag,ubflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
+
+          if len(words) >= 7:
+            value3 = float(words[6])
+            lmp1 = value3
+            option2 = (pflag,ubflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
+
+          if len(words) == 8:
+            value4 = float(words[7])
+            lmp1 = value4
+            option3 = (pflag,ubflag,lmp1,lmp2,lmp3,lmp4,lmp5,lmp6)
+
+          if not option2 and not option3:
+            params.append((class1,class2,class3,[option1]))
+          elif not option3:
+            params.append((class1,class2,class3,[option1,option2]))
+          else:
+            params.append((class1,class2,class3,[option1,option2,option3]))
+
+      iline += 1
+    return params
+
+  # convert PRMfile params to LAMMPS angle_style class2/p6 bondangle params
+  # lmp3,lmp4 = equilibrium bond lengths for 2 bonds in angle
+  #   need to find these values in self.bondparams
+  #   put them in a dictionary for efficient searching
+
+  def bondangles(self):
+    params = []
+    iline = self.find_section("Stretch-Bend Parameters")
+    if iline < 0: return params
+    iline += 3
+
+    bdict = {}
+    for m,bparams in enumerate(self.bondparams):
+      bdict[(bparams[0],bparams[1])] = bparams[2]
+
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "strbnd":
+          class1 = int(words[1])
+          class2 = int(words[2])
+          class3 = int(words[3])
+          value1 = float(words[4])
+          value2 = float(words[5])
+          lmp1 = value1
+          lmp2 = value2
+
+          if (class1,class2) in bdict:
+            lmp3 = bdict[(class1,class2)]
+          elif (class2,class1) in bdict:
+            lmp3 = bdict[(class2,class1)]
+          else:
+            # NOTE: just for debugging
+            #error("1st bond in BondAngle term not found: %d %d %d" % \
+            #      (class1,class2,class3))
+            lmp3 = 0.0
+
+          if (class2,class3) in bdict:
+            lmp4 = bdict[(class2,class3)]
+          elif (class3,class2) in bdict:
+            lmp4 = bdict[(class3,class2)]
+          else:
+            # NOTE: just for debugging
+            #error("2nd bond in BondAngle term not found: %d %d %d" % \
+            #      (class1,class2,class3))
+            lmp4 = 0.0
+
+          params.append((class1,class2,class3,lmp1,lmp2,lmp3,lmp4))
+      iline += 1
+    return params
+
+  # dihedral interactions
+
+  def torsions(self):
+    params = []
+    iline = self.find_section("Torsional Parameters")
+    if iline < 0: return params
+    iline += 3
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "torsion":
+          class1 = int(words[1])
+          class2 = int(words[2])
+          class3 = int(words[3])
+          class4 = int(words[4])
+
+          if len(words) <= 5:
+            error("torsion has no params: %d %d %d %d" % \
+                  (class1,class2,class3,class4))
+          if (len(words)-5) % 3:
+            error("torsion does not have triplets of params: %d %d %d %d" % \
+                  (class1,class2,class3,class4))
+
+          mfourier = int((len(words)-5)/3)
+          oneparams = [class1,class2,class3,class4,mfourier]
+
+          for iset in range(mfourier):
+            value1 = float(words[5 + iset*3 + 0])
+            value2 = float(words[5 + iset*3 + 1])
+            value3 = int(words[5 + iset*3 + 2])
+            lmp1 = value1/2.0
+            lmp2 = value3
+            lmp3 = value2
+            oneparams += [lmp1,lmp2,lmp3]
+
+          params.append(oneparams)
+      iline += 1
+    return params
+
+  # improper or out-of-plane bend interactions
+
+  def opbend(self):
+    params = []
+    iline = self.find_section("Out-of-Plane Bend Parameters")
+    if iline < 0: return params
+    iline += 3
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "opbend":
+          class1 = int(words[1])
+          class2 = int(words[2])
+          class3 = int(words[3])
+          class4 = int(words[4])
+          value1 = float(words[5])
+          lmp1 = value1
+          params.append((class1,class2,class3,class4,lmp1))
+      iline += 1
+    return params
+
+  # convert PRMfile params to LAMMPS angle_style amoeba UB params
+  # coeffs for K2,K3 = 0.0 since Urey-Bradley is simple harmonic
+
+  def ureybonds(self):
+    params = []
+    iline = self.find_section("Urey-Bradley Parameters")
+    if iline < 0: return params
+    iline += 3
+
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "ureybrad":
+          class1 = int(words[1])
+          class2 = int(words[2])
+          class3 = int(words[3])
+          value1 = float(words[4])
+          value2 = float(words[5])
+          lmp1 = value1
+          lmp2 = value2
+
+          params.append((class1,class2,class3,lmp1,lmp2))
+      iline += 1
+    return params
+
+  # PiTorsion params, will be read from data file by fix pitorsion
+
+  def pitorsions(self):
+    params = []
+    iline = self.find_section("Pi-Torsion Parameters")
+    if iline < 0: return params
+    iline += 3
+
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "pitors":
+          class1 = int(words[1])
+          class2 = int(words[2])
+          value1 = float(words[3])
+          lmp1 = value1
+
+          params.append((class1,class2,lmp1))
+      iline += 1
+    return params
+
+  # BiTorsion params, will be read from data file by fix bitorsion
+
+  def bitorsions(self):
+    params = []
+    iline = self.find_section("Torsion-Torsion Parameters")
+    if iline < 0: return params
+    iline += 3
+
+    while iline < self.nlines:
+      words = self.lines[iline].split()
+      if len(words):
+        if words[0].startswith("###########"): break
+        if words[0] == "tortors":
+          class1 = int(words[1])
+          class2 = int(words[2])
+          class3 = int(words[3])
+          class4 = int(words[4])
+          class5 = int(words[5])
+          nx = int(words[6])
+          ny = int(words[7])
+          iline += 1
+          array = []
+          for iy in range(ny):
+            xrow = []
+            for ix in range(nx):
+              words = self.lines[iline].split()
+              xgrid = float(words[0])
+              ygrid = float(words[1])
+              value = float(words[2])
+              tuple3 = (xgrid,ygrid,value)
+              xrow.append(tuple3)
+              iline += 1
+            array.append(xrow)
+          params.append((class1,class2,class3,class4,class5,nx,ny,array))
+      iline += 1
+    return params
+
+# ----------------------------------------
+# main program
+# ----------------------------------------
+
+args = sys.argv[1:]
+narg = len(args)
+
+# process args
+
+amoeba = hippo = 0
+xyzfile = ""
+prmfile = ""
+datafile = ""
+bitorsionfile = ""
+pbcflag = 0
+repflag = 0
+
+iarg = 0
+while iarg < narg:
+  if args[iarg] == "-xyz":
+    if iarg + 2 > narg: error()
+    xyzfile = args[iarg+1]
+    iarg += 2
+  elif args[iarg] == "-amoeba":
+    if iarg + 2 > narg: error()
+    amoeba = 1
+    prmfile = args[iarg+1]
+    iarg += 2
+  elif args[iarg] == "-hippo":
+    if iarg + 2 > narg: error()
+    hippo = 1
+    prmfile = args[iarg+1]
+    iarg += 2
+  elif args[iarg] == "-data":
+    if iarg + 2 > narg: error()
+    datafile = args[iarg+1]
+    iarg += 2
+  elif args[iarg] == "-bitorsion":
+    if iarg + 2 > narg: error()
+    bitorsionfile = args[iarg+1]
+    iarg += 2
+  elif args[iarg] == "-nopbc":
+    pbcflag = 0
+    iarg += 1
+  elif args[iarg] == "-pbc":
+    if iarg + 4 > narg: error()
+    pbcflag = 1
+    xhi = float(args[iarg+1])
+    yhi = float(args[iarg+2])
+    zhi = float(args[iarg+3])
+    boxhi = [xhi,yhi,zhi]
+    iarg += 4
+  elif args[iarg] == "-rep":
+    if iarg + 5 > narg: error()
+    repflag = 1
+    nxrep = int(args[iarg+1])
+    nyrep = int(args[iarg+2])
+    nzrep = int(args[iarg+3])
+    outxyz = args[iarg+4]
+    if outxyz == "NULL": outxyz = ""
+    iarg += 5
+  else: error()
+
+# error check
+
+if not xyzfile: error("xyzfile not specified")
+if not prmfile: error("prmfile not specified")
+if not datafile: error("datafile not specified")
+if not pbcflag and repflag: error("cannot replicate non-periodic system")
+if repflag and (nxrep <= 0 or nyrep <= 0 or nzrep <= 0):
+  error("replication factors <= 0 not allowed")
+
+# read Tinker xyz and prm files
+
+xyz = XYZfile(xyzfile)
+prm = PRMfile(prmfile)
+
+# replicate system if requested
+# both in XYZ and PRM classes
+
+if repflag:
+  xyz.bond_images()
+  xyz.replicate(nxrep,nyrep,nzrep)
+  if outxyz: xyz.output(outxyz)
+  prm.replicate_peratom(nxrep,nyrep,nzrep)
+  boxhi[0] *= nxrep
+  boxhi[1] *= nyrep
+  boxhi[2] *= nzrep
+
+# create LAMMPS box bounds based on pbcflag
+
+natoms = xyz.natoms
+x = xyz.x
+y = xyz.y
+z = xyz.z
+
+if pbcflag:
+  boxlo = [0,0,0]
+else:
+  xlo = ylo = zlo = BIG
+  xhi = yhi = zhi = -BIG
+  for i in range(natoms):
+    xlo = min(xlo,float(x[i]))
+    ylo = min(ylo,float(y[i]))
+    zlo = min(zlo,float(z[i]))
+    xhi = max(xhi,float(x[i]))
+    yhi = max(yhi,float(y[i]))
+    zhi = max(zhi,float(z[i]))
+  boxlo = [xlo-DELTA,ylo-DELTA,zlo-DELTA]
+  boxhi = [xhi+DELTA,yhi+DELTA,zhi+DELTA]
+
+# ----------------------------------------
+# create LAMMPS atom types for each unique Tinker per-type mass
+# NOTE: maybe should assign LAMMPS types in a different way,
+#       e.g. one LAMMPS type for each used Tinker type
+# ----------------------------------------
+
+# ntypes = # of LAMMPS atoms types = unique Tinker masses
+# lmptype = which LAMMPS type for each atom (1 to Ntypes)
+# lmpmass = list of per-type masses
+# ttype = list of Tinker types for each atom (1 to prm.ntypes)
+# tink2lmp = mapping of Tinker types to LAMMPS types
+
+natoms = xyz.natoms
+ttype = xyz.type
+tmasses = prm.masses
+
+ntypes = 0
+lmptype = []
+lmpmass = []
+tink2lmp = {}
+
+for itype in ttype:
+  if itype not in tink2lmp:
+    mass = tmasses[itype-1]
+    if mass not in lmpmass:
+      ntypes += 1
+      lmpmass.append(mass)
+      jtype = ntypes
+    else: jtype = lmpmass.index(mass) + 1
+    tink2lmp[itype] = jtype
+  lmptype.append(tink2lmp[itype])
+
+# ----------------------------------------
+# identify molecules from Tinker bond connectivity
+# ----------------------------------------
+
+# molID = which molecule each atom is in (1 to Nmol)
+# use stack to store IDs of atoms to recursively loop over
+
+natoms = xyz.natoms
+id = xyz.id
+bonds = xyz.bonds
+
+molID = natoms*[0]
+nmol = 0
+
+for i in id:
+  if molID[i-1] > 0: continue
+  nmol += 1
+  molID[i-1] = nmol
+  stack = [i]
+  while stack:
+    j = stack.pop()
+    for k in bonds[j-1]:
+      if molID[k-1] == 0:
+        molID[k-1] = nmol
+        stack.append(k)
+
+# ----------------------------------------
+# create lists of bonds, angles, dihedrals, impropers
+# ----------------------------------------
+
+# create blist = list of bonds
+# avoid double counting by requiring atom1 < atom2
+
+id = xyz.id
+type = xyz.type
+bonds = xyz.bonds
+
+blist = []
+
+for atom1 in id:
+  for atom2 in bonds[atom1-1]:
+    if atom1 < atom2:
+      blist.append((atom1,atom2))
+
+# create alist = list of angles
+# generate topology by double loop over bonds of center atom2
+# avoid double counting by requiring atom1 < atom3
+
+id = xyz.id
+type = xyz.type
+bonds = xyz.bonds
+
+alist = []
+
+for atom2 in id:
+  for atom1 in bonds[atom2-1]:
+    for atom3 in bonds[atom2-1]:
+      if atom3 == atom1: continue
+      if atom1 < atom3:
+        alist.append((atom1,atom2,atom3))
+
+# create dlist = list of dihedrals
+# generate topology via triple loop over neighbors of dihedral atom2
+#   double loop over bonds of atom2
+#   additional loop over bonds of atom3
+# avoid double counting the reverse dihedral by use of ddict dictionary
+
+# NOTE: could just avoid double count by "if atom1 < atom4" as in bond, angle ?
+#       gives different list, but is it still identical ?
+#       would have to check 2 data files, write comparison Py script
+
+id = xyz.id
+type = xyz.type
+bonds = xyz.bonds
+
+dlist = []
+ddict = {}
+
+for atom2 in id:
+  for atom1 in bonds[atom2-1]:
+    for atom3 in bonds[atom2-1]:
+      if atom3 == atom1: continue
+      for atom4 in bonds[atom3-1]:
+        if atom4 == atom2 or atom4 == atom1: continue
+        if (atom4,atom3,atom2,atom1) in ddict: continue
+        dlist.append((atom1,atom2,atom3,atom4))
+        ddict[(atom1,atom2,atom3,atom4)] = 1
+
+# create olist = list of out-of-plane impropers
+# generate topology by triple loop over bonds of center atom2
+# atom2 must have 3 or more bonds to be part of an improper
+# avoid double counting by requiring atom3 < atom4
+# this is since in Tinker the final 2 atoms in the improper are interchangeable
+
+id = xyz.id
+type = xyz.type
+bonds = xyz.bonds
+
+olist = []
+
+for atom2 in id:
+  if len(bonds[atom2-1]) < 3: continue
+  for atom1 in bonds[atom2-1]:
+    for atom3 in bonds[atom2-1]:
+      for atom4 in bonds[atom2-1]:
+        if atom1 == atom3: continue
+        if atom1 == atom4: continue
+        if atom3 >= atom4: continue
+        olist.append((atom1,atom2,atom3,atom4))
+
+# ----------------------------------------
+# create list of Urey-Bradley triplet matches
+# ----------------------------------------
+
+# scan list of angles to find triplets that match UB parameters
+# if match, add it to UB bond list
+
+type = xyz.type
+classes = prm.classes
+
+ublist = []
+
+ubdict = {}
+for m,params in enumerate(prm.ureyparams):
+  ubdict[(params[0],params[1],params[2])] = (m,params)
+
+for atom1,atom2,atom3 in alist:
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  type3 = type[atom3-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  c3 = classes[type3-1]
+
+  if (c1,c2,c3) in ubdict:
+    ublist.append((atom1,atom2,atom3))
+  elif (c3,c2,c1) in ubdict:
+    ublist.append((atom3,atom2,atom1))
+
+# create pitorslist = list of 6-body interactions
+# based on central bond, each bond atom is bonded to exactly 2 other atoms
+# avoid double counting by requiring atom1 < atom2
+# NOTE: need more info on how to order the 6 atoms for Tinker to compute on
+
+type = xyz.type
+classes = prm.classes
+bonds = xyz.bonds
+
+pitorsionlist = []
+
+for atom1 in id:
+  for atom2 in bonds[atom1-1]:
+    if atom1 < atom2:
+      if len(bonds[atom1-1]) != 3: continue
+      if len(bonds[atom2-1]) != 3: continue
+
+      if bonds[atom1-1][0] == atom2:
+        atom3 = bonds[atom1-1][1]
+        atom4 = bonds[atom1-1][2]
+      elif bonds[atom1-1][1] == atom2:
+        atom3 = bonds[atom1-1][0]
+        atom4 = bonds[atom1-1][2]
+      elif bonds[atom1-1][2] == atom2:
+        atom3 = bonds[atom1-1][0]
+        atom4 = bonds[atom1-1][1]
+
+      if bonds[atom2-1][0] == atom1:
+        atom5 = bonds[atom2-1][1]
+        atom6 = bonds[atom2-1][2]
+      elif bonds[atom2-1][1] == atom1:
+        atom5 = bonds[atom2-1][0]
+        atom6 = bonds[atom2-1][2]
+      elif bonds[atom2-1][2] == atom1:
+        atom5 = bonds[atom2-1][0]
+        atom6 = bonds[atom2-1][1]
+
+      pitorsionlist.append((atom3,atom4,atom1,atom2,atom5,atom6))
+
+# create bitorslist = list of 5-body interactions
+# generate topology via double loop over neighbors of central atom3
+#   additional double loop over bonds of atom2 and bonds of atom4
+# avoid double counting the reverse bitorsion by use of btdict dictionary
+
+type = xyz.type
+classes = prm.classes
+bonds = xyz.bonds
+
+bitorsionlist = []
+btdict = {}
+
+for atom3 in id:
+  for atom2 in bonds[atom3-1]:
+    for atom4 in bonds[atom3-1]:
+      if atom2 == atom4: continue
+      for atom1 in bonds[atom2-1]:
+        for atom5 in bonds[atom4-1]:
+          if atom1 == atom3 or atom5 == atom3 or atom1 == atom5: continue
+          if (atom5,atom4,atom3,atom2,atom1) in btdict: continue
+          bitorsionlist.append((atom1,atom2,atom3,atom4,atom5))
+          btdict[(atom1,atom2,atom3,atom4,atom5)] = 1
+
+# ----------------------------------------
+# create lists of bond/angle/dihedral/improper types
+# ----------------------------------------
+
+# generate btype = LAMMPS type of each bond
+# generate bparams = LAMMPS params for each bond type
+# flags[i] = which LAMMPS bond type (1-N) the Ith Tinker PRM file bond is
+#        0 = none
+# convert prm.bondparams to a dictionary for efficient searching
+# key = (class1,class2)
+# value = (M,params) where M is index into prm.bondparams
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+bdict = {}
+for m,params in enumerate(prm.bondparams):
+  bdict[(params[0],params[1])] = (m,params)
+
+flags = len(prm.bondparams)*[0]
+btype = []
+bparams = []
+
+for atom1,atom2 in blist:
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+
+  if (c1,c2) in bdict: m,params = bdict[(c1,c2)]
+  elif (c2,c1) in bdict: m,params = bdict[(c2,c1)]
+  else: error("bond not found: %d %d: %d %d" % (atom1,atom2,c1,c2))
+
+  if not flags[m]:
+    v1,v2,v3,v4 = params[2:]
+    bparams.append((v1,v2,v3,v4))
+    flags[m] = len(bparams)
+  btype.append(flags[m])
+
+# generate atype = LAMMPS type of each angle
+# generate aparams = LAMMPS params for each angle type
+# flags[i] = which LAMMPS angle type (1-N) the Tinker FF file angle I is
+#        0 = none
+# Tinker FF file angle entries can have 1, 2, or 3 options
+# noptions = total # of Tinker FF file entries with options included
+# convert prm.angleparams to a dictionary for efficient searching
+# key = (class1,class2)
+# value = (M,params) where M is index into prm.angleparams
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+adict = {}
+noptions = 0
+for m,params in enumerate(prm.angleparams):
+  adict[(params[0],params[1],params[2])] = (noptions,params)
+  n = len(params[3])
+  noptions += n
+
+flags = noptions*[0]
+atype = []
+aparams = []
+
+for i,one in enumerate(alist):
+  atom1,atom2,atom3 = one
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  type3 = type[atom3-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  c3 = classes[type3-1]
+
+  if (c1,c2,c3) in adict or (c3,c2,c1) in adict:
+    if (c1,c2,c3) in adict: m,params = adict[(c1,c2,c3)]
+
+    # IMPORTANT subtlety
+    # flip order of 3 atoms in alist if the angle
+    #   matches Angle Bending section of PRM file in reverse order
+    #   no need to flip if c1 = c3
+    # necessary b/c BondAngle coeffs will be generated with r1,r2 params
+    #   from Bond Stretching section of PRM file
+    # since in general r1 != r2, the LAMMPS AngleAmoeba class requires
+    #   the 3 atoms in the angle be in the order that matches r1 and r2
+
+    if c1 != c3 and (c3,c2,c1) in adict:
+      m,params = adict[(c3,c2,c1)]
+      alist[i] = (atom3,atom2,atom1)
+
+    # params is a sequence of 1 or 2 or 3 options
+    # which = which of 1,2,3 options this atom triplet matches
+    # for which = 2 or 3, increment m to index correct position in flags
+    # how match is determined:
+    #   if 2 options:
+    #     require atom2 have 3 bond partners, including atom1 and atom3
+    #     option 1 if additional bond is not to an H atom
+    #     option 2 if additional bond is to an H atom
+    #   if 3 options:
+    #     require atom2 have 4 bond partners, including atom1 and atom3
+    #     option 1 if neither of 2 additional bonds is to an H atom
+    #     option 2 if one of 2 additional bonds is to an H atom
+    #     option 3 if both of 2 additional bonds is to an H atom
+
+    if len(params[3]) == 1:
+      which = 1
+
+    elif len(params[3]) == 2:
+      nbonds,hcount = xyz.angle_hbond_count(atom1,atom2,atom3,lmptype,lmpmass)
+
+      #if nbonds != 3:
+        #print("Center angle atom has wrong bond count")
+        #print("  angle atom IDs:",atom1,atom2,atom3)
+        #print("  angle atom classes:",c1,c2,c3)
+        #print("  Tinker FF file param options:",len(params[3]))
+        #print("  Nbonds and hydrogen count:",nbonds,hcount)
+        # NOTE: allow this for now
+        #sys.exit()
+
+      if hcount == 0: which = 1
+      elif hcount == 1:
+        which = 2
+        m += 1
+
+      #print("3-bond angle")
+      #print("  angle atom IDs:",atom1,atom2,atom3)
+      #print("  angle atom classes:",c1,c2,c3)
+      #print("  Tinker FF file param options:",len(params[3]))
+      #print("  Nbonds and hydrogen count:",nbonds,hcount)
+      #print("  which:",which,m)
+
+    elif len(params[3]) == 3:
+      nbonds,hcount = xyz.angle_hbond_count(atom1,atom2,atom3,lmptype,lmpmass)
+
+      #if nbonds != 4:
+        #print("Center angle atom has wrong bond count")
+        #print("  angle atom IDs:",atom1,atom2,atom3)
+        #print("  angle atom classes:",c1,c2,c3)
+        #print("  Tinker FF file param options:",len(params[3]))
+        #print("  Nbonds and hydrogen count:",nbonds,hcount)
+        # NOTE: allow this for now
+        #sys.exit()
+
+      if hcount == 0: which = 1
+      elif hcount == 1:
+        which = 2
+        m += 1
+      elif hcount == 2:
+        which = 3
+        m += 2
+
+  else:
+    error("angle not found: %d %d %d: %d %d %d" % (atom1,atom2,atom3,c1,c2,c3))
+
+  if not flags[m]:
+    pflag,ubflag,v1,v2,v3,v4,v5,v6 = params[3][which-1]
+    aparams.append((pflag,ubflag,v1,v2,v3,v4,v5,v6))
+    flags[m] = len(aparams)
+  atype.append(flags[m])
+
+# augment the aparams with bond-angle cross terms from bondangleparams
+# generate baparams = LAMMPS bond-angle params for each angle type
+# badict = dictionary for angle tuples in bongangleparams
+
+badict = {}
+for v1,v2,v3,v4,v5,v6,v7 in prm.bondangleparams:
+  if (v1,v2,v3) in badict: continue
+  badict[(v1,v2,v3)] = (v4,v5,v6,v7)
+
+baparams = []
+
+for itype in range(len(aparams)):
+  iangle = atype.index(itype+1)
+  atom1,atom2,atom3 = alist[iangle]
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  type3 = type[atom3-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  c3 = classes[type3-1]
+
+  if (c1,c2,c3) in badict:
+    n1,n2,r1,r2 = badict[(c1,c2,c3)]
+  elif (c3,c2,c1) in badict:
+    n1,n2,r1,r2 = badict[(c3,c2,c1)]
+  else:
+    # NOTE: just for debugging
+    #print("Bond-stretch angle triplet not found: %d %d %d" % (c1,c2,c3))
+    n1,n2,r1,r2 = 4*[0.0]
+
+  baparams.append((n1,n2,r1,r2))
+
+# augment the aparams with Urey_Bradley terms from ureyparams
+# generate ubparams = LAMMPS UB params for 1-3 bond in each angle type
+# ubdict = dictionary for angle tuples in ureyparams
+
+ubdict = {}
+for v1,v2,v3,v4,v5 in prm.ureyparams:
+  if (v1,v2,v3) in ubdict: continue
+  ubdict[(v1,v2,v3)] = (v4,v5)
+
+ubparams = []
+
+for itype in range(len(aparams)):
+  iangle = atype.index(itype+1)
+  atom1,atom2,atom3 = alist[iangle]
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  type3 = type[atom3-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  c3 = classes[type3-1]
+
+  # if UB settings exist for this angle type, set ubflag in aparams to 1
+
+  if (c1,c2,c3) in ubdict:
+    r1,r2 = ubdict[(c1,c2,c3)]
+    pflag,ubflag,v1,v2,v3,v4,v5,v6 = aparams[itype]
+    ubflag = 1
+    aparams[itype] = (pflag,ubflag,v1,v2,v3,v4,v5,v6)
+  elif (c3,c2,c1) in ubdict:
+    r1,r2 = ubdict[(c3,c2,c1)]
+    pflag,ubflag,v1,v2,v3,v4,v5,v6 = aparams[itype]
+    ubflag = 1
+    aparams[itype] = (pflag,ubflag,v1,v2,v3,v4,v5,v6)
+  else:
+    r1,r2 = 2*[0.0]
+
+  ubparams.append((r1,r2))
+
+# generate dtype = LAMMPS type of each dihedral
+# generate dparams = LAMMPS params for each dihedral type
+# flags[i] = which LAMMPS dihedral type (1-N) the Tinker FF file dihedral I is
+#        0 = none
+# convert prm.torsionparams to a dictionary for efficient searching
+# key = (class1,class2,class3,class4)
+# value = (M,params) where M is index into prm.torsionparams
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+ddict = {}
+for m,params in enumerate(prm.torsionparams):
+  ddict[(params[0],params[1],params[2],params[3])] = (m,params)
+
+flags = len(prm.torsionparams)*[0]
+dtype = []
+dparams = []
+
+for atom1,atom2,atom3,atom4 in dlist:
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  type3 = type[atom3-1]
+  type4 = type[atom4-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  c3 = classes[type3-1]
+  c4 = classes[type4-1]
+
+  if (c1,c2,c3,c4) in ddict: m,params = ddict[(c1,c2,c3,c4)]
+  elif (c4,c3,c2,c1) in ddict: m,params = ddict[(c4,c3,c2,c1)]
+  else:
+    error("dihedral not found: %d %d %d %d: %d %d %d %d" % \
+          (atom1,atom2,atom3,atom4,c1,c2,c3,c4))
+
+  if not flags[m]:
+    oneparams = params[4:]
+    dparams.append(oneparams)
+    flags[m] = len(dparams)
+  dtype.append(flags[m])
+
+# generate otype = LAMMPS type of each out-of-plane improper
+# generate oparams = LAMMPS params for each improper type
+# flags[i] = which LAMMPS improper type (1-N) the Tinker FF file improper I is
+#        0 = none
+# convert prm.opbendparams to a dictionary for efficient searching
+# key = (class1,class2)
+# value = (M,params) where M is index into prm.opbendparams
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+odict = {}
+for m,params in enumerate(prm.opbendparams):
+  odict[(params[0],params[1])] = (m,params)
+
+flags = len(prm.opbendparams)*[0]
+otype = []
+oparams = []
+olist_reduced = []
+
+for atom1,atom2,atom3,atom4 in olist:
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  type3 = type[atom3-1]
+  type4 = type[atom4-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  c3 = classes[type3-1]
+  c4 = classes[type4-1]
+
+  # 4-tuple is only an improper if matches an entry in PRM file
+  # olist_reduced = list of just these 4-tuples
+
+  if (c1,c2) in odict:
+    m,params = odict[(c1,c2)]
+    olist_reduced.append((atom1,atom2,atom3,atom4))
+
+    if not flags[m]:
+      oneparams = params[4:]
+      oparams.append(oneparams)
+      flags[m] = len(oparams)
+    otype.append(flags[m])
+
+# replace original olist with reduced version
+
+olist = olist_reduced
+
+# generate pitorsiontype = LAMMPS type of each pitorsion
+# generate pitorsionparams = LAMMPS params for each pitorsion type
+# flags[i] = which LAMMPS pitorsion type (1-N) the Ith Tinker PRM file ptors is
+#        0 = none
+# convert prm.pitorsionparams to a dictionary for efficient searching
+# key = (class1,class2)
+# value = (M,params) where M is index into prm.pitorsionparams
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+pitdict = {}
+for m,params in enumerate(prm.pitorsionparams):
+  pitdict[(params[0],params[1])] = (m,params)
+
+flags = len(prm.pitorsionparams)*[0]
+pitorsiontype = []
+pitorsionparams = []
+pitorsionlist_reduced = []
+
+for tmp1,tmp2,atom1,atom2,tmp3,tmp4 in pitorsionlist:
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+
+  # 6-tuple is only a PiTorsion if central 2 atoms match an entry in PRM file
+  # pitorsionlist_reduced = list of just these 6-tuples
+
+  if (c1,c2) in pitdict or (c2,c1) in pitdict:
+    if (c1,c2) in pitdict: m,params = pitdict[(c1,c2)]
+    else: m,params = pitdict[(c2,c1)]
+    pitorsionlist_reduced.append((tmp1,tmp2,atom1,atom2,tmp3,tmp4))
+
+    if not flags[m]:
+      v1 = params[2:]
+      pitorsionparams.append(v1)
+      flags[m] = len(pitorsionparams)
+    pitorsiontype.append(flags[m])
+
+# replace original pitorsionlist with reduced version
+
+pitorsionlist = pitorsionlist_reduced
+
+# generate bitorsiontype = LAMMPS type of each bitorsion
+# generate bitorsionparams = LAMMPS params for each bitorsion type
+# flags[i] = which LAMMPS bitorsion type (1-N) the Ith Tinker PRM file btors is
+#        0 = none
+# convert prm.bitorsionparams to a dictionary for efficient searching
+# key = (class1,class2,class3,class4,class5)
+# value = (M,params) where M is index into prm.bitorsionparams
+
+id = xyz.id
+type = xyz.type
+classes = prm.classes
+
+bitdict = {}
+for m,params in enumerate(prm.bitorsionparams):
+  bitdict[(params[0],params[1],params[2],params[3],params[4])] = (m,params)
+
+flags = len(prm.bitorsionparams)*[0]
+bitorsiontype = []
+bitorsionparams = []
+bitorsionlist_reduced = []
+
+for atom1,atom2,atom3,atom4,atom5 in bitorsionlist:
+  type1 = type[atom1-1]
+  type2 = type[atom2-1]
+  type3 = type[atom3-1]
+  type4 = type[atom4-1]
+  type5 = type[atom5-1]
+  c1 = classes[type1-1]
+  c2 = classes[type2-1]
+  c3 = classes[type3-1]
+  c4 = classes[type4-1]
+  c5 = classes[type5-1]
+
+  # 5-tuple is only a BiTorsion if 5 atoms match an entry in PRM file
+  # bitorsionlist_reduced = list of just these 5-tuples
+
+  if (c1,c2,c3,c4,c5) in bitdict or (c5,c4,c3,c2,c1) in bitdict:
+    if (c1,c2,c3,c4,c5) in bitdict: m,params = bitdict[(c1,c2,c3,c4,c5)]
+    else: m,params = bitdict[(c5,c4,c3,c2,c1)]
+    bitorsionlist_reduced.append((atom1,atom2,atom3,atom4,atom5))
+
+    if not flags[m]:
+      v1 = params[5:]
+      bitorsionparams.append(v1)
+      flags[m] = len(bitorsionparams)
+    bitorsiontype.append(flags[m])
+
+# replace original bitorsionlist with reduced version
+
+bitorsionlist = bitorsionlist_reduced
+
+# ----------------------------------------
+# assign each atom to a Tinker group
+# NOTE: doing this inside LAMMPS now
+#       comment out unless need to test
+# ----------------------------------------
+
+# ngroup = # of groups
+# tgroup[i] = groupID (1 to Ngroups) for each atom
+# use stack to store IDs of atoms to recursively loop over
+# do not set tgroup for an atom if already assigned to a group
+# only add atoms J (bonded to M) to stack
+#   whose Tinker type is in polgroup list for atom M's Tinker type
+
+#natoms = xyz.natoms
+#id = xyz.id
+#bonds = xyz.bonds
+#ttype = xyz.type
+#polgroup = prm.polgroup
+
+#tgroup = natoms*[0]
+#ngroups = 0
+
+#for i in id:
+#  if tgroup[i-1] > 0: continue
+#
+#  ngroups += 1
+#  groupID = ngroups
+#  stack = [i]
+#  while stack:
+#    m = stack.pop()
+#    if tgroup[m-1] > 0: continue
+#    tgroup[m-1] = groupID
+#    for j in bonds[m-1]:
+#      if tgroup[j-1] > 0: continue
+#      if ttype[j-1] not in polgroup[ttype[m-1]-1]: continue
+#      stack.append(j)
+
+# ----------------------------------------
+# write LAMMPS data file via Pizza.py data class
+# ----------------------------------------
+
+d = data()
+
+natoms = xyz.natoms
+id = xyz.id
+x = xyz.x
+y = xyz.y
+z = xyz.z
+ttype = xyz.type
+
+nbonds = len(blist)
+nangles = len(alist)
+ndihedrals = len(dlist)
+nimpropers = len(olist)
+npitorsions = len(pitorsionlist)
+nbitorsions = len(bitorsionlist)
+
+# data file header values
+
+d.title = "LAMMPS data file created from Tinker %s and %s files\n" % \
+          (xyzfile,prmfile)
+
+d.headers["atoms"] = natoms
+d.headers["atom types"] = ntypes
+
+d.headers["xlo xhi"] = (boxlo[0],boxhi[0])
+d.headers["ylo yhi"] = (boxlo[1],boxhi[1])
+d.headers["zlo zhi"] = (boxlo[2],boxhi[2])
+
+# data file sections
+
+lines = []
+for i,mass in enumerate(lmpmass):
+  line = "%d %s" % (i+1,mass)
+  lines.append(line+'\n')
+d.sections["Masses"] = lines
+
+lines = []
+for i,one in enumerate(id):
+  line = "%d %d %d %g %s %s %s" % (one,molID[i],lmptype[i],0.0,x[i],y[i],z[i])
+  lines.append(line+'\n')
+d.sections["Atoms"] = lines
+
+lines = []
+for i,one in enumerate(ttype):
+  # comment out inclusion of Tinker group, now done by LAMMPS
+  #line = "%d %d %d" % (id[i],one,tgroup[i])
+  line = "%d %d" % (id[i],one)
+  lines.append(line+'\n')
+d.sections["Tinker Types"] = lines
+
+if nbonds:
+  d.headers["bonds"] = len(blist)
+  d.headers["bond types"] = len(bparams)
+
+  lines = []
+  for i,one in enumerate(bparams):
+    strone = [str(single) for single in one]
+    line = "%d %s" % (i+1,' '.join(strone))
+    lines.append(line+'\n')
+  d.sections["Bond Coeffs"] = lines
+
+  lines = []
+  for i,one in enumerate(blist):
+    line = "%d %d %d %d" % (i+1,btype[i],one[0],one[1])
+    lines.append(line+'\n')
+  d.sections["Bonds"] = lines
+
+if nangles:
+  d.headers["angles"] = len(alist)
+  d.headers["angle types"] = len(aparams)
+
+  lines = []
+  for i,one in enumerate(aparams):
+    strone = [str(single) for single in one]
+    line = "%d %s" % (i+1,' '.join(strone))
+    lines.append(line+'\n')
+  d.sections["Angle Coeffs"] = lines
+
+  lines = []
+  for i,one in enumerate(baparams):
+    strone = [str(single) for single in one]
+    line = "%d %s" % (i+1,' '.join(strone))
+    lines.append(line+'\n')
+  d.sections["BondAngle Coeffs"] = lines
+
+  lines = []
+  for i,one in enumerate(ubparams):
+    strone = [str(single) for single in one]
+    line = "%d %s" % (i+1,' '.join(strone))
+    lines.append(line+'\n')
+  d.sections["UreyBradley Coeffs"] = lines
+
+  lines = []
+  for i,one in enumerate(alist):
+    line = "%d %d %d %d %d" % (i+1,atype[i],one[0],one[1],one[2])
+    lines.append(line+'\n')
+  d.sections["Angles"] = lines
+
+if ndihedrals:
+  d.headers["dihedrals"] = len(dlist)
+  d.headers["dihedral types"] = len(dparams)
+
+  lines = []
+  for i,one in enumerate(dparams):
+    strone = [str(single) for single in one]
+    line = "%d %s" % (i+1,' '.join(strone))
+    lines.append(line+'\n')
+  d.sections["Dihedral Coeffs"] = lines
+
+  lines = []
+  for i,one in enumerate(dlist):
+    line = "%d %d %d %d %d %d" % (i+1,dtype[i],one[0],one[1],one[2],one[3])
+    lines.append(line+'\n')
+  d.sections["Dihedrals"] = lines
+
+if nimpropers:
+  d.headers["impropers"] = len(olist)
+  d.headers["improper types"] = len(oparams)
+
+  lines = []
+  for i,one in enumerate(oparams):
+    strone = [str(single) for single in one]
+    line = "%d %s" % (i+1,' '.join(strone))
+    lines.append(line+'\n')
+  d.sections["Improper Coeffs"] = lines
+
+  lines = []
+  for i,one in enumerate(olist):
+    line = "%d %d %d %d %d %d" % (i+1,otype[i],one[0],one[1],one[2],one[3])
+    lines.append(line+'\n')
+  d.sections["Impropers"] = lines
+
+if npitorsions:
+  d.headers["pitorsions"] = len(pitorsionlist)
+  d.headers["pitorsion types"] = len(pitorsionparams)
+
+  lines = []
+  for i,one in enumerate(pitorsionparams):
+    strone = [str(single) for single in one]
+    line = "%d %s" % (i+1,' '.join(strone))
+    lines.append(line+'\n')
+  d.sections["PiTorsion Coeffs"] = lines
+
+  lines = []
+  for i,one in enumerate(pitorsionlist):
+    line = "%d %d %d %d %d %d %d %d" % \
+           (i+1,pitorsiontype[i],one[0],one[1],one[2],one[3],one[4],one[5])
+    lines.append(line+'\n')
+  d.sections["PiTorsions"] = lines
+
+if nbitorsions:
+  d.headers["bitorsions"] = len(bitorsionlist)
+
+  # if there are bitorsions, then -bitorsion file must have been specified
+
+  if not bitorsionfile:
+    error("no -bitorsion file was specified, but %d bitorsions exist" % \
+          nbitorsions)
+
+  fp = open(bitorsionfile,'w')
+  print("Tinker BiTorsion parameter file for fix bitorsion\n", file=fp)
+  print("%d bitorsion types" % len(bitorsionparams), file=fp)
+  itype = 0
+  for nx,ny,array in bitorsionparams:
+    itype += 1
+    print(file=fp)
+    print(itype,nx,ny, file=fp)
+    for ix in range(nx):
+      for iy in range(ny):
+        xgrid,ygrid,value = array[ix][iy]
+        print(" ",xgrid,ygrid,value, file=fp)
+  fp.close()
+
+  lines = []
+  for i,one in enumerate(bitorsionlist):
+    line = "%d %d %d %d %d %d %d" % \
+           (i+1,bitorsiontype[i],one[0],one[1],one[2],one[3],one[4])
+    lines.append(line+'\n')
+  d.sections["BiTorsions"] = lines
+
+d.write(datafile)
+
+# print stats to screen
+
+print("Natoms =",natoms)
+print("Ntypes =",ntypes)
+print("Tinker XYZ types =",len(tink2lmp))
+print("Tinker PRM types =",prm.ntypes)
+#print("Tinker groups =",ngroups)
+print("Nmol =",nmol)
+print("Nbonds =",nbonds)
+print("Nangles =",nangles)
+print("Ndihedrals =",ndihedrals)
+print("Nimpropers =",nimpropers)
+print("Npitorsions =",npitorsions)
+print("Nbitorsions =",nbitorsions)
+print("Nbondtypes =",len(bparams))
+print("Nangletypes =",len(aparams))
+print("Ndihedraltypes =",len(dparams))
+print("Nimpropertypes =",len(oparams))
+print("Npitorsiontypes =",len(pitorsionparams))
+print("Nbitorsiontypes =",len(bitorsionparams))
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)
diff --git a/unittest/cplusplus/test_lammps_class.cpp b/unittest/cplusplus/test_lammps_class.cpp
index d25bf43656..64ce1eefb1 100644
--- a/unittest/cplusplus/test_lammps_class.cpp
+++ b/unittest/cplusplus/test_lammps_class.cpp
@@ -83,8 +83,8 @@ TEST_F(LAMMPS_plain, InitMembers)
 
     EXPECT_STREQ(lmp->exename, "LAMMPS_test");
     EXPECT_EQ(lmp->num_package, 0);
-    EXPECT_EQ(lmp->clientserver, 0);
 
+    EXPECT_EQ(lmp->mdicomm, nullptr);
     EXPECT_EQ(lmp->kokkos, nullptr);
     EXPECT_EQ(lmp->atomKK, nullptr);
     EXPECT_EQ(lmp->memoryKK, nullptr);
@@ -218,8 +218,8 @@ TEST_F(LAMMPS_omp, InitMembers)
 
     EXPECT_STREQ(lmp->exename, "LAMMPS_test");
     EXPECT_EQ(lmp->num_package, 1);
-    EXPECT_EQ(lmp->clientserver, 0);
 
+    EXPECT_EQ(lmp->mdicomm, nullptr);
     EXPECT_EQ(lmp->kokkos, nullptr);
     EXPECT_EQ(lmp->atomKK, nullptr);
     EXPECT_EQ(lmp->memoryKK, nullptr);
@@ -302,12 +302,12 @@ TEST_F(LAMMPS_kokkos, InitMembers)
 
     EXPECT_STREQ(lmp->exename, "LAMMPS_test");
     EXPECT_EQ(lmp->num_package, 0);
-    EXPECT_EQ(lmp->clientserver, 0);
 
     if (Info::has_accelerator_feature("KOKKOS", "api", "openmp"))
         EXPECT_EQ(lmp->comm->nthreads, 2);
     else
         EXPECT_EQ(lmp->comm->nthreads, 1);
+    EXPECT_EQ(lmp->mdicomm, nullptr);
     EXPECT_NE(lmp->kokkos, nullptr);
     EXPECT_NE(lmp->atomKK, nullptr);
     EXPECT_NE(lmp->memoryKK, nullptr);
diff --git a/unittest/force-styles/tests/manybody-pair-sw_twobody.yaml b/unittest/force-styles/tests/manybody-pair-sw_twobody.yaml
new file mode 100644
index 0000000000..0c48d47137
--- /dev/null
+++ b/unittest/force-styles/tests/manybody-pair-sw_twobody.yaml
@@ -0,0 +1,156 @@
+---
+lammps_version: 23 Jun 2022
+date_generated: Sat Jul  2 17:42:21 2022
+epsilon: 1e-10
+skip_tests:
+prerequisites: ! |
+  pair sw
+pre_commands: ! |
+  variable newton_pair delete
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
+post_commands: ! ""
+input_file: in.manybody
+pair_style: sw threebody off
+pair_coeff: ! |
+  * * Si.sw Si Si Si Si Si Si Si Si
+extract: ! ""
+natoms: 64
+init_vdwl: -258.5086400674769
+init_coul: 0
+init_stress: ! |2-
+   6.4784557236140188e+00  8.9666141338671075e+00  1.6564010213468620e+01 -4.9679217055624925e+00  3.4388959220521961e+01  7.5389343797929154e-01
+init_forces: ! |2
+    1 -7.5117950925001264e-01  3.0512035938320858e+00  1.7548369060319577e+00
+    2 -2.5839943840157944e+00 -6.2407030855132184e-01 -2.0776063043681416e+00
+    3  6.4874626526429646e-01 -1.9191097130296589e-01 -2.8953907507008203e-01
+    4 -1.8780621641443120e+00  2.9563493639001268e+00  6.0045000947756955e-01
+    5 -1.3527836952861758e+00 -7.5563316408513048e-01 -4.0171785277050770e-01
+    6  3.0261027539317009e-01  3.3010495375946016e+00  1.0578432546004755e+00
+    7 -1.0220792530722718e+00 -8.9704171544868350e-01  2.2679286915120240e+00
+    8  7.3786854090375081e-02  6.8184832716858157e-01 -9.9742395408331985e-01
+    9  1.5404185888118715e-01 -2.4234656391168983e+00 -2.5547421021459220e+00
+   10  2.9152006680754144e-01 -1.3832499077045937e+00 -2.3112314100238849e+00
+   11  3.0397941651131566e+00 -3.2696818086952382e+00  2.0402858500342536e+00
+   12 -5.2427750818963892e+00 -2.9266181850189747e+00 -2.3274218711162238e+00
+   13 -3.4764983756087076e-01  5.1759636691465873e+00 -9.5777981490571462e-01
+   14 -1.3994974411693033e+00  3.6723581318644940e+00  4.9022891744156372e-01
+   15 -3.6451950102391031e+00  4.1804831124641382e+00 -2.3094319497556559e+00
+   16  1.7762576801244847e+00 -1.7769734947711013e-01  5.6118226682874788e+00
+   17  1.1626276987569719e+00  2.5434318242406255e+00 -4.1298909446437833e+00
+   18  2.6370967308167081e-01  4.8174395544262438e-01  3.2879300848711184e+00
+   19 -1.2180668170296169e+00 -2.0218982136836656e+00 -3.8444674827692227e-01
+   20 -6.1734234441618661e+00 -8.7047552939678141e-02  7.4088977580926274e-01
+   21  2.2527604735738231e+00  9.2512650808085084e-01 -2.7596546519202407e+00
+   22 -5.0794028512678571e+00  3.2609137644938517e+00 -3.9745643191135742e+00
+   23  1.8924999787954402e+00  3.3526647080652703e+00  1.2248568956854238e+00
+   24  1.5743771798508372e+00  1.3293691279058384e+00  2.6631027667815861e+00
+   25  8.3110919566309338e-01 -1.1460141214066610e-01  1.4368370341871295e+00
+   26 -4.7991049590854340e-01 -6.7362488036409351e-01  1.2327946774343894e+00
+   27  1.9900573442863836e+00 -5.0620688348406084e-01  1.5762361423313080e+00
+   28  5.7701286079414915e-01  1.3187742370100088e+00  4.1298244042734957e+00
+   29 -3.0416482921788530e+00  9.1958118398971411e-01 -1.1418981151511567e+00
+   30 -1.5986340571260498e+00  1.2172058599377520e+00 -8.9839567436920520e-01
+   31 -1.6221367664137194e+00  1.4053388522714974e+00 -4.1030835758060596e-01
+   32 -3.3999213065003993e+00  5.4646623792746152e-01 -4.9970596852221305e-01
+   33  4.3374523080961502e+00 -2.0526192390847231e+00  2.7863621822774527e+00
+   34  3.6899966300377274e-01 -9.7647298273011718e-02  3.7849094767735275e-01
+   35  1.2474956459695217e+00 -1.6786310914928160e-01  2.5255688468039841e+00
+   36  1.9423002050777016e-02 -2.5811032787101440e+00 -5.3464409483959238e-02
+   37 -1.7991755427583054e+00  1.7326288527074167e+00 -2.3172591544605829e+00
+   38 -2.6635345675769728e-01 -4.5619472453099841e-01  2.9146619578940203e-01
+   39  2.2040425723147274e+00 -1.2990665525340543e+00 -4.1031233229148558e+00
+   40  3.8636879669801210e+00 -1.9428932057790562e+00 -1.2090029697953577e+00
+   41  6.9184862237524347e-02 -5.5563025877752470e-01 -1.0104421056432380e+00
+   42 -4.1077204842477482e+00 -1.9092260092568061e+00 -2.7778884577312546e-01
+   43  6.9234276916198878e-01 -5.1959961009882676e+00 -3.8252772226000875e-01
+   44  3.1974368019332173e+00 -3.7333126721070280e+00  1.1927602690851384e+00
+   45 -1.0979421463666958e+00  1.4281871410588294e+00 -2.7844688870636198e+00
+   46 -2.3123927283410217e-01 -1.6246499267294727e+00  4.6068188624710249e+00
+   47  2.4575638270171467e+00  1.3529111936752543e+00  8.5779610605164602e-01
+   48  1.3053149069961443e+00  5.5515699432490484e-01 -3.4671208564970402e-01
+   49 -1.6274632987918105e+00 -4.7057286351454088e+00 -2.4249279782812732e+00
+   50  5.4224455439310093e-03  2.9897586979430217e+00 -1.3950914387971693e+00
+   51 -1.2459066473548792e+00  2.9456460712366876e+00  3.7288916669729959e+00
+   52  4.2616245425615205e+00 -4.4802874559504291e+00  4.4417404910061506e+00
+   53  2.7936251596841610e+00  2.8362368635929394e+00  1.5493162393308044e+00
+   54  2.4623429186012755e+00 -2.8582750315396499e+00 -1.7184511417663617e+00
+   55  8.8879734150460621e-01 -2.9956850724190431e+00 -3.5690867805221691e+00
+   56 -4.2180992335342177e-01  2.9462851508525678e-01 -2.1026878944189669e+00
+   57  1.9534125277666281e-01 -1.1222033415899244e+00 -3.0127694733977195e-01
+   58  2.7751167493305626e+00 -9.6251009716841951e-01  1.2847140239740573e+00
+   59  2.7332664305562209e+00  1.6874001147167499e+00 -1.8630365579739607e+00
+   60 -1.9920742303178285e+00 -5.1976595137487056e+00 -2.5715712256855774e+00
+   61 -3.9186643718089481e-01  1.8941052818415300e+00 -7.2852310082079819e-01
+   62 -2.6017296078018819e+00  2.4477411514482621e+00 -2.1740532348808825e+00
+   63  1.6751774499211520e+00 -2.9786131173037549e+00 -4.4746311293685642e-02
+   64  2.2350712682686380e+00  2.4856397598318205e+00  6.0442073184431777e+00
+run_vdwl: -258.499584619321
+run_coul: 0
+run_stress: ! |2-
+   6.4308150527103614e+00  8.9800084577004764e+00  1.6644352826777482e+01 -5.0072836166618568e+00  3.4219822049720790e+01  1.0492755818511172e+00
+run_forces: ! |2
+    1 -7.5937225945191122e-01  3.0453338820624811e+00  1.7588997466292056e+00
+    2 -2.5842358982706677e+00 -6.4961465564128662e-01 -2.0836136472876197e+00
+    3  6.1692053064565644e-01 -1.7923404289185974e-01 -2.5776384969836241e-01
+    4 -1.8642434201915430e+00  2.9689111966333672e+00  5.7860631771456472e-01
+    5 -1.3707214670175785e+00 -7.6882987771621347e-01 -3.8201327706453814e-01
+    6  3.5155029154762341e-01  3.3059375310476078e+00  1.0816937673465203e+00
+    7 -1.0031791908316097e+00 -8.6956258363515204e-01  2.2425245701191070e+00
+    8  5.9471905500604189e-02  6.7712638453434015e-01 -9.9455163342941122e-01
+    9  1.3241459971784919e-01 -2.4451165559600572e+00 -2.5688790543810329e+00
+   10  2.7987760793693212e-01 -1.3869445644157263e+00 -2.2737317068259308e+00
+   11  3.0093494238363268e+00 -3.2460329093478379e+00  2.0365059309648439e+00
+   12 -5.2407947220384763e+00 -2.9126835314212682e+00 -2.3181888620032565e+00
+   13 -2.9313171694052698e-01  5.1682815539279954e+00 -9.3178794848643598e-01
+   14 -1.4205609885169097e+00  3.6728355747283463e+00  4.7973399101037340e-01
+   15 -3.6438539671591643e+00  4.1738585973197502e+00 -2.2995365264114347e+00
+   16  1.7665430094094714e+00 -1.6683625143013525e-01  5.5980371284228605e+00
+   17  1.1609229005729407e+00  2.5445052813433287e+00 -4.1101936902212186e+00
+   18  2.3250564926704054e-01  5.0119516573696155e-01  3.2999642189792304e+00
+   19 -1.2455755116140121e+00 -2.0483645027853807e+00 -3.9915953456529252e-01
+   20 -6.1533476323819203e+00 -1.0336110065476412e-01  7.2207408198501155e-01
+   21  2.2580812268964414e+00  8.8665782585823316e-01 -2.7867801730661323e+00
+   22 -5.0715437260287493e+00  3.2720805913066657e+00 -3.9870515109961557e+00
+   23  1.9067384153660658e+00  3.3666024181351721e+00  1.2360966484469924e+00
+   24  1.6076366668181861e+00  1.3129049141466476e+00  2.6481286770383776e+00
+   25  8.2849608759830151e-01 -1.0946573631083545e-01  1.4137379099564085e+00
+   26 -4.9245162995242880e-01 -6.5633188499443484e-01  1.2397189435323861e+00
+   27  2.0002068209516661e+00 -5.2635863568453822e-01  1.5812202387080725e+00
+   28  5.6469856769551852e-01  1.3419655823448202e+00  4.1390158656307525e+00
+   29 -3.0414702840012948e+00  9.2717141813720239e-01 -1.1446412926158587e+00
+   30 -1.5780449202280797e+00  1.1972994610432468e+00 -9.0937832538133612e-01
+   31 -1.6135468940121711e+00  1.4097747951848163e+00 -4.1013831792153099e-01
+   32 -3.3839861094060888e+00  5.3294244523688450e-01 -5.1150418397488095e-01
+   33  4.3179202422054406e+00 -2.0530236039826524e+00  2.7909047875298811e+00
+   34  3.6044665483098232e-01 -9.6636898593039144e-02  3.8719889716901629e-01
+   35  1.2574806392912055e+00 -1.5474474915601943e-01  2.5284696614854756e+00
+   36 -9.2507293281644375e-03 -2.5688826605251358e+00 -8.8917022692741904e-02
+   37 -1.7874734690581056e+00  1.7150271178647891e+00 -2.3271057624958509e+00
+   38 -2.4661620498076103e-01 -4.4857619626472056e-01  3.0090275233366270e-01
+   39  2.1876463817083560e+00 -1.2953665685718856e+00 -4.1070251548878520e+00
+   40  3.8954619284502536e+00 -1.9483835119233155e+00 -1.2227531289486768e+00
+   41  9.7565025130135041e-02 -5.2646053136013127e-01 -9.8280124384883183e-01
+   42 -4.1063684952413535e+00 -1.9251952021816745e+00 -2.9901720065849435e-01
+   43  6.7939692714052213e-01 -5.1874569217280806e+00 -3.9562141807204243e-01
+   44  3.2038887558507829e+00 -3.7312345150786044e+00  1.1791192854596575e+00
+   45 -1.1219574440264417e+00  1.4017870123386482e+00 -2.7737869798443779e+00
+   46 -2.3209294883861276e-01 -1.6182897275443398e+00  4.6296975809710883e+00
+   47  2.4602350208971560e+00  1.3452019899041738e+00  8.6358301884597988e-01
+   48  1.3093376440414450e+00  5.7371015819685922e-01 -3.5578408564713881e-01
+   49 -1.6696474765985014e+00 -4.7474039477977401e+00 -2.4607694981777248e+00
+   50  1.2989593641085595e-02  2.9812087098985032e+00 -1.4123464138675532e+00
+   51 -1.2853374902017087e+00  2.9768731587433548e+00  3.7403754374802158e+00
+   52  4.2768627438095859e+00 -4.4665207635055904e+00  4.4526942886426610e+00
+   53  2.8263576162367916e+00  2.8711821643474851e+00  1.6198032393140254e+00
+   54  2.4557393026757914e+00 -2.8576870371250496e+00 -1.7106753514157151e+00
+   55  8.7016650440839127e-01 -2.9993943594233912e+00 -3.5406400607258477e+00
+   56 -4.2720269240408387e-01  2.6284724466018883e-01 -2.0965871396618168e+00
+   57  1.8938909101993642e-01 -1.1500277319075947e+00 -3.0413618657652775e-01
+   58  2.7772395410738167e+00 -9.4351277181421578e-01  1.2588196612829914e+00
+   59  2.7573808165218825e+00  1.7074121472099479e+00 -1.8649938272758655e+00
+   60 -2.0326029067319982e+00 -5.2224816026297454e+00 -2.6126651787431214e+00
+   61 -3.8509493120844207e-01  1.9073567822120387e+00 -7.1625738088539748e-01
+   62 -2.6004175741382847e+00  2.4418292628003133e+00 -2.1615478367945307e+00
+   63  1.6782508781720011e+00 -3.0101538006831734e+00 -7.1986308169233931e-02
+   64  2.2749536899334073e+00  2.5303495677814198e+00  6.0668040667204064e+00
+...
diff --git a/unittest/force-styles/tests/manybody-pair-sw_twothree.yaml b/unittest/force-styles/tests/manybody-pair-sw_twothree.yaml
new file mode 100644
index 0000000000..0a7c60a892
--- /dev/null
+++ b/unittest/force-styles/tests/manybody-pair-sw_twothree.yaml
@@ -0,0 +1,157 @@
+---
+lammps_version: 23 Jun 2022
+date_generated: Sat Jul  2 18:29:21 2022
+epsilon: 1e-10
+skip_tests: gpu
+prerequisites: ! |
+  pair sw
+pre_commands: ! |
+  variable newton_pair delete
+  variable newton_pair index on
+post_commands: ! ""
+input_file: in.manybody
+pair_style: hybrid sw threebody on sw threebody off
+pair_coeff: ! |
+  * *   sw 1 Si.sw Si Si Si Si NULL NULL NULL NULL
+  * 5*8 sw 2 Si.sw Si Si Si Si Si Si Si Si
+extract: ! ""
+natoms: 64
+init_vdwl: -258.5086399744112
+init_coul: 0
+init_stress: ! |2-
+   6.4784606418926112e+00  8.9666260111962721e+00  1.6564019181847929e+01 -4.9679178424853108e+00  3.4388958502311766e+01  7.5390085880741020e-01
+init_forces: ! |2
+    1 -7.5117950925001176e-01  3.0512035938320858e+00  1.7548369060319566e+00
+    2 -2.5839943840157309e+00 -6.2407030855217227e-01 -2.0776063043672743e+00
+    3  6.4874626526431012e-01 -1.9191097130277632e-01 -2.8953907507029547e-01
+    4 -1.8780621642391011e+00  2.9563493639933633e+00  6.0045000947943949e-01
+    5 -1.3527836952861756e+00 -7.5563316408513048e-01 -4.0171785277050776e-01
+    6  3.0261027539317009e-01  3.3010495375946016e+00  1.0578432546004755e+00
+    7 -1.0220792530722718e+00 -8.9704171544868350e-01  2.2679286915120240e+00
+    8  7.3786854090375081e-02  6.8184832716858157e-01 -9.9742395408331985e-01
+    9  1.5404185888294175e-01 -2.4234656392100611e+00 -2.5547421022333259e+00
+   10  2.9152004537455556e-01 -1.3832499266817839e+00 -2.3112314079357352e+00
+   11  3.0397941652061906e+00 -3.2696818086953119e+00  2.0402858501197878e+00
+   12 -5.2427766862019523e+00 -2.9266230951551324e+00 -2.3274249447095405e+00
+   13 -3.4764983756087076e-01  5.1759636691465873e+00 -9.5777981490571462e-01
+   14 -1.3994974411693033e+00  3.6723581318644940e+00  4.9022891744156372e-01
+   15 -3.6451950102391031e+00  4.1804831124641391e+00 -2.3094319497556559e+00
+   16  1.7762576801244845e+00 -1.7769734947711072e-01  5.6118226682874788e+00
+   17  1.1626295956924018e+00  2.5434335885879951e+00 -4.1298909753889967e+00
+   18  2.6370967308167081e-01  4.8174395544262394e-01  3.2879300848711188e+00
+   19 -1.2180668170296169e+00 -2.0218982136836656e+00 -3.8444674827692210e-01
+   20 -6.1734234441618661e+00 -8.7047552939678141e-02  7.4088977580926274e-01
+   21  2.2527604735738231e+00  9.2512650808085084e-01 -2.7596546519202407e+00
+   22 -5.0794028512678571e+00  3.2609137644938517e+00 -3.9745643191135742e+00
+   23  1.8924999787954402e+00  3.3526647080652703e+00  1.2248568956854238e+00
+   24  1.5743771798508370e+00  1.3293691279058382e+00  2.6631027667815861e+00
+   25  8.3110919554353102e-01 -1.1460141213930673e-01  1.4368370342964809e+00
+   26 -4.7991049590854340e-01 -6.7362488036409351e-01  1.2327946774343894e+00
+   27  1.9900570741156840e+00 -5.0620387120655386e-01  1.5762394195123659e+00
+   28  5.7701286079972869e-01  1.3187742380597833e+00  4.1298244053155067e+00
+   29 -3.0416482921788530e+00  9.1958118398971411e-01 -1.1418981151511567e+00
+   30 -1.5986340571260498e+00  1.2172058599377520e+00 -8.9839567436920520e-01
+   31 -1.6221367664137194e+00  1.4053388522714974e+00 -4.1030835758060596e-01
+   32 -3.3999213065003993e+00  5.4646623792746152e-01 -4.9970596852221305e-01
+   33  4.3374523080961529e+00 -2.0526192390847209e+00  2.7863621822774500e+00
+   34  3.6899967841270293e-01 -9.7647299317203395e-02  3.7849093017581542e-01
+   35  1.2474956459695270e+00 -1.6786310914897268e-01  2.5255688468043052e+00
+   36  1.9423002050769304e-02 -2.5811032787101440e+00 -5.3464409483951571e-02
+   37 -1.7991755427583054e+00  1.7326288527074167e+00 -2.3172591544605829e+00
+   38 -2.6635345675769728e-01 -4.5619472453099841e-01  2.9146619578940203e-01
+   39  2.2040425723147274e+00 -1.2990665525340543e+00 -4.1031233229148558e+00
+   40  3.8636879669801210e+00 -1.9428932057790562e+00 -1.2090029697953577e+00
+   41  6.9184862237524403e-02 -5.5563025877752559e-01 -1.0104421056432389e+00
+   42 -4.1077204863643084e+00 -1.9092260113246491e+00 -2.7778884595397102e-01
+   43  6.9234276922332216e-01 -5.1959961010562941e+00 -3.8252772225624965e-01
+   44  3.1974368019347907e+00 -3.7333126721157721e+00  1.1927602690968555e+00
+   45 -1.0979421463666958e+00  1.4281871410588294e+00 -2.7844688870636198e+00
+   46 -2.3123927283410217e-01 -1.6246499267294727e+00  4.6068188624710249e+00
+   47  2.4575638270171472e+00  1.3529111936752540e+00  8.5779610605164602e-01
+   48  1.3053149069961458e+00  5.5515699432490606e-01 -3.4671208564970524e-01
+   49 -1.6274632987918134e+00 -4.7057286351454106e+00 -2.4249279782812714e+00
+   50  5.4224455439262353e-03  2.9897586979430182e+00 -1.3950914387971656e+00
+   51 -1.2459066473548797e+00  2.9456460712366872e+00  3.7288916669729959e+00
+   52  4.2616245425615027e+00 -4.4802874559509265e+00  4.4417404910060432e+00
+   53  2.7936251596841610e+00  2.8362368635929394e+00  1.5493162393308042e+00
+   54  2.4623429186012760e+00 -2.8582750315396499e+00 -1.7184511417663617e+00
+   55  8.8879734150460621e-01 -2.9956850724190431e+00 -3.5690867805221691e+00
+   56 -4.2180992335342188e-01  2.9462851508525667e-01 -2.1026878944189669e+00
+   57  1.9534125277666264e-01 -1.1222033415899244e+00 -3.0127694733977195e-01
+   58  2.7751167493305635e+00 -9.6251009716841907e-01  1.2847140239740573e+00
+   59  2.7332664162886871e+00  1.6874002693437411e+00 -1.8630367163899653e+00
+   60 -1.9920742303178280e+00 -5.1976595137487056e+00 -2.5715712256855774e+00
+   61 -3.9186643718089481e-01  1.8941052818415300e+00 -7.2852310082079819e-01
+   62 -2.6017296078018801e+00  2.4477411514482652e+00 -2.1740532348808843e+00
+   63  1.6751774499211569e+00 -2.9786131173037518e+00 -4.4746311293689334e-02
+   64  2.2350712682686358e+00  2.4856397598318183e+00  6.0442073184431804e+00
+run_vdwl: -258.49958453100083
+run_coul: 0
+run_stress: ! |2-
+   6.4308197607512207e+00  8.9800199663285003e+00  1.6644361563236384e+01 -5.0072799407290933e+00  3.4219821356106827e+01  1.0492826840671752e+00
+run_forces: ! |2
+    1 -7.5937225945190234e-01  3.0453338820624740e+00  1.7588997466292104e+00
+    2 -2.5842358982706335e+00 -6.4961465564215615e-01 -2.0836136472867430e+00
+    3  6.1692053064567098e-01 -1.7923404289169326e-01 -2.5776384969855004e-01
+    4 -1.8642434203060627e+00  2.9689111967459501e+00  5.7860631771685955e-01
+    5 -1.3707214670175798e+00 -7.6882987771621170e-01 -3.8201327706454102e-01
+    6  3.5155029154762341e-01  3.3059375310476078e+00  1.0816937673465203e+00
+    7 -1.0031791908375163e+00 -8.6956258364196903e-01  2.2425245701241256e+00
+    8  5.9471905500534855e-02  6.7712638453480301e-01 -9.9455163342971664e-01
+    9  1.3241459971867986e-01 -2.4451165560724939e+00 -2.5688790544877764e+00
+   10  2.7987758741645180e-01 -1.3869445825984155e+00 -2.2737317048352144e+00
+   11  3.0093494239500198e+00 -3.2460329093479796e+00  2.0365059310692528e+00
+   12 -5.2407962483722299e+00 -2.9126882828373892e+00 -2.3181917992781393e+00
+   13 -2.9313171711099439e-01  5.1682815536825712e+00 -9.3178794843042834e-01
+   14 -1.4205609886004000e+00  3.6728355746142340e+00  4.7973399106847658e-01
+   15 -3.6438539671591443e+00  4.1738585973197599e+00 -2.2995365264114183e+00
+   16  1.7665430073015751e+00 -1.6683625231758512e-01  5.5980371264386779e+00
+   17  1.1609247141613361e+00  2.5445069687633297e+00 -4.1101937186844282e+00
+   18  2.3250564926703476e-01  5.0119516573698042e-01  3.2999642189792335e+00
+   19 -1.2455755116140015e+00 -2.0483645027853901e+00 -3.9915953456528291e-01
+   20 -6.1533476323819176e+00 -1.0336110065476101e-01  7.2207408198501200e-01
+   21  2.2580812272923181e+00  8.8665782626079470e-01 -2.7867801726837302e+00
+   22 -5.0715437260287493e+00  3.2720805913066657e+00 -3.9870515109961557e+00
+   23  1.9067384153660658e+00  3.3666024181351721e+00  1.2360966484469924e+00
+   24  1.6076366668181858e+00  1.3129049141466480e+00  2.6481286770383776e+00
+   25  8.2849608748715486e-01 -1.0946573630945597e-01  1.4137379100581711e+00
+   26 -4.9245162995242892e-01 -6.5633188499443507e-01  1.2397189435323859e+00
+   27  2.0002065581614117e+00 -5.2635572637485362e-01  1.5812234025897816e+00
+   28  5.6469856770107940e-01  1.3419655834852620e+00  4.1390158667617349e+00
+   29 -3.0414702840545953e+00  9.2717141811819714e-01 -1.1446412927789829e+00
+   30 -1.5780449202280824e+00  1.1972994610432426e+00 -9.0937832538133057e-01
+   31 -1.6135468935693842e+00  1.4097747955859368e+00 -4.1013831752390606e-01
+   32 -3.3839861094059622e+00  5.3294244523702139e-01 -5.1150418397474551e-01
+   33  4.3179202422054441e+00 -2.0530236039826488e+00  2.7909047875298785e+00
+   34  3.6044667063424402e-01 -9.6636899664461151e-02  3.8719887922396817e-01
+   35  1.2574806392912077e+00 -1.5474474915574327e-01  2.5284696614857665e+00
+   36 -9.2507293281699435e-03 -2.5688826605251358e+00 -8.8917022692736422e-02
+   37 -1.7874734690551621e+00  1.7150271178623466e+00 -2.3271057624984728e+00
+   38 -2.4661620491429920e-01 -4.4857619628292789e-01  3.0090275228821284e-01
+   39  2.1876463817081504e+00 -1.2953665685720137e+00 -4.1070251548877099e+00
+   40  3.8954619284501790e+00 -1.9483835119233022e+00 -1.2227531289487130e+00
+   41  9.7565025130134986e-02 -5.2646053136013171e-01 -9.8280124384883216e-01
+   42 -4.1063684977228627e+00 -1.9251952046358491e+00 -2.9901720087297745e-01
+   43  6.7939692719606781e-01 -5.1874569217896553e+00 -3.9562141806867668e-01
+   44  3.2038887558519624e+00 -3.7312345150848865e+00  1.1791192854681274e+00
+   45 -1.1219574440264011e+00  1.4017870123386453e+00 -2.7737869798443744e+00
+   46 -2.3209294883240861e-01 -1.6182897275509909e+00  4.6296975808382292e+00
+   47  2.4602350215523230e+00  1.3452019889417968e+00  8.6358301807951909e-01
+   48  1.3093376440442195e+00  5.7371015819454974e-01 -3.5578408565068542e-01
+   49 -1.6696474765984912e+00 -4.7474039477977534e+00 -2.4607694981777111e+00
+   50  1.2989593641085762e-02  2.9812087098985032e+00 -1.4123464138675532e+00
+   51 -1.2853374902017072e+00  2.9768731587433566e+00  3.7403754374802136e+00
+   52  4.2768627438095717e+00 -4.4665207635060362e+00  4.4526942886425624e+00
+   53  2.8263576162367916e+00  2.8711821643474851e+00  1.6198032393140251e+00
+   54  2.4557393026757937e+00 -2.8576870371250473e+00 -1.7106753514157176e+00
+   55  8.7016650440838128e-01 -2.9993943594233770e+00 -3.5406400607258579e+00
+   56 -4.2720269240408387e-01  2.6284724466018883e-01 -2.0965871396618163e+00
+   57  1.8938909101993043e-01 -1.1500277319075998e+00 -3.0413618657653302e-01
+   58  2.7772395410738175e+00 -9.4351277181421511e-01  1.2588196612829905e+00
+   59  2.7573808001442890e+00  1.7074123239008328e+00 -1.8649940082533623e+00
+   60 -2.0326029067319991e+00 -5.2224816026297418e+00 -2.6126651787431188e+00
+   61 -3.8509493124293104e-01  1.9073567822530930e+00 -7.1625738092917579e-01
+   62 -2.6004175741383238e+00  2.4418292628003044e+00 -2.1615478367946075e+00
+   63  1.6782508782162848e+00 -3.0101538006328594e+00 -7.1986308168993651e-02
+   64  2.2749536899334060e+00  2.5303495677814132e+00  6.0668040667204073e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml b/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml
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
 ...
diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk.yaml b/unittest/force-styles/tests/mol-pair-lj_spica.yaml
similarity index 99%
rename from unittest/force-styles/tests/mol-pair-lj_sdk.yaml
rename to unittest/force-styles/tests/mol-pair-lj_spica.yaml
index 74f8b1d80d..10d0602934 100644
--- a/unittest/force-styles/tests/mol-pair-lj_sdk.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_spica.yaml
@@ -5,12 +5,12 @@ epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
   atom full
-  pair lj/sdk
+  pair lj/spica
 pre_commands: ! |
   variable write_data_pair index ij
 post_commands: ! ""
 input_file: in.fourmol
-pair_style: lj/sdk 8.0
+pair_style: lj/spica 8.0
 pair_coeff: ! |
   1 1 lj9_6  0.02 2.5
   1 2 lj9_6  0.01 1.58114
diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_spica_coul_long.yaml
similarity index 98%
rename from unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml
rename to unittest/force-styles/tests/mol-pair-lj_spica_coul_long.yaml
index 8decb35c5b..7f03b7b063 100644
--- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_spica_coul_long.yaml
@@ -5,7 +5,7 @@ epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
   atom full
-  pair lj/sdk/coul/long
+  pair lj/spica/coul/long
   kspace ewald
 pre_commands: ! |
   variable write_data_pair index ij
@@ -15,7 +15,7 @@ post_commands: ! |
   kspace_modify gewald 0.3
   kspace_modify compute no
 input_file: in.fourmol
-pair_style: lj/sdk/coul/long 8.0
+pair_style: lj/spica/coul/long 8.0
 pair_coeff: ! |
   1 1 lj9_6  0.02 2.5
   1 2 lj9_6  0.01 1.58114
diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_spica_coul_msm.yaml
similarity index 98%
rename from unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml
rename to unittest/force-styles/tests/mol-pair-lj_spica_coul_msm.yaml
index e0e0629d10..64ec316de4 100644
--- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_spica_coul_msm.yaml
@@ -5,7 +5,7 @@ epsilon: 5e-14
 skip_tests:
 prerequisites: ! |
   atom full
-  pair lj/sdk/coul/long
+  pair lj/spica/coul/long
   kspace ewald
 pre_commands: ! |
   variable write_data_pair index ij
@@ -16,7 +16,7 @@ post_commands: ! |
   kspace_modify cutoff/adjust no
   kspace_modify pressure/scalar no # required for OPENMP with msm
 input_file: in.fourmol
-pair_style: lj/sdk/coul/msm 12.0
+pair_style: lj/spica/coul/msm 12.0
 pair_coeff: ! |
   1 1 lj9_6  0.02 2.5
   1 2 lj9_6  0.01 1.58114
diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-lj_spica_coul_msm_table.yaml
similarity index 98%
rename from unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml
rename to unittest/force-styles/tests/mol-pair-lj_spica_coul_msm_table.yaml
index 035838fc1d..e7448e8337 100644
--- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_spica_coul_msm_table.yaml
@@ -5,7 +5,7 @@ epsilon: 5e-14
 skip_tests: gpu
 prerequisites: ! |
   atom full
-  pair lj/sdk/coul/long
+  pair lj/spica/coul/long
   kspace ewald
 pre_commands: ! |
   variable write_data_pair index ij
@@ -16,7 +16,7 @@ post_commands: ! |
   kspace_modify cutoff/adjust no
   kspace_modify pressure/scalar no # required for OPENMP with msm
 input_file: in.fourmol
-pair_style: lj/sdk/coul/msm 12.0
+pair_style: lj/spica/coul/msm 12.0
 pair_coeff: ! |
   1 1 lj9_6  0.02 2.5
   1 2 lj9_6  0.01 1.58114
diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_spica_coul_table.yaml
similarity index 98%
rename from unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml
rename to unittest/force-styles/tests/mol-pair-lj_spica_coul_table.yaml
index 108460d616..3d1468b16c 100644
--- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_spica_coul_table.yaml
@@ -5,7 +5,7 @@ epsilon: 5e-14
 skip_tests: gpu
 prerequisites: ! |
   atom full
-  pair lj/sdk/coul/long
+  pair lj/spica/coul/long
   kspace ewald
 pre_commands: ! |
   variable write_data_pair index ij
@@ -15,7 +15,7 @@ post_commands: ! |
   kspace_modify gewald 0.3
   kspace_modify compute no
 input_file: in.fourmol
-pair_style: lj/sdk/coul/long 8.0
+pair_style: lj/spica/coul/long 8.0
 pair_coeff: ! |
   1 1 lj9_6  0.02 2.5
   1 2 lj9_6  0.01 1.58114
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);
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");
 }
 
diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp
index fac9767f62..decd7d6379 100644
--- a/unittest/utils/test_utils.cpp
+++ b/unittest/utils/test_utils.cpp
@@ -139,6 +139,24 @@ TEST(Utils, count_words_with_extra_spaces)
     ASSERT_EQ(utils::count_words("   some text # comment   "), 4);
 }
 
+TEST(Utils, join_words)
+{
+    std::vector<std::string> words = {"one", "two", "three" };
+    auto combined = utils::join_words(words, " ");
+    ASSERT_THAT(combined, StrEq("one two three"));
+    combined = utils::join_words(words, "");
+    ASSERT_THAT(combined, StrEq("onetwothree"));
+    words[1] = "two ";
+    combined = utils::join_words(words, "__");
+    ASSERT_THAT(combined, StrEq("one__two __three"));
+    words.resize(1);
+    combined = utils::join_words(words, "/");
+    ASSERT_THAT(combined, StrEq("one"));
+    words.push_back("");
+    combined = utils::join_words(words, "1");
+    ASSERT_THAT(combined, StrEq("one1"));
+}
+
 TEST(Utils, split_words_simple)
 {
     auto list = utils::split_words("one two three");