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..4e8803fc5a 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
@@ -133,6 +134,7 @@ tools/coding_standard/* @rbberger
 tools/valgrind/*      @akohlmey
 tools/swig/*          @akohlmey
 tools/offline/*       @rbberger
+tools/vim/*           @hammondkd
 
 # tests
 unittest/*            @akohlmey @rbberger
diff --git a/.github/codecov.yml b/.github/codecov.yml
index 4645f52f7f..3c4ff888a4 100644
--- a/.github/codecov.yml
+++ b/.github/codecov.yml
@@ -7,7 +7,7 @@ coverage:
         threshold: 10%
         only_pulls: false
         branches:
-          - "master"
+          - "develop"
         flags:
           - "unit"
         paths:
@@ -16,14 +16,14 @@ coverage:
     project:
         default:
             branches:
-              - "master"
+              - "develop"
             paths:
               - "src"
             informational: true
     patch:
         default:
             branches:
-              - "master"
+              - "develop"
             paths:
               - "src"
             informational: true
diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml
index 7747be7b46..3ec5fc4cb0 100644
--- a/.github/workflows/compile-msvc.yml
+++ b/.github/workflows/compile-msvc.yml
@@ -3,7 +3,11 @@ name: "Native Windows Compilation and Unit Tests"
 
 on:
   push:
-    branches: [develop]
+    branches:
+      - develop
+  pull_request:
+    branches:
+      - develop
 
   workflow_dispatch:
 
diff --git a/.github/workflows/coverity.yml b/.github/workflows/coverity.yml
new file mode 100644
index 0000000000..7bda3a071f
--- /dev/null
+++ b/.github/workflows/coverity.yml
@@ -0,0 +1,103 @@
+name: "Run Coverity Scan"
+
+on:
+  schedule:
+    - cron: "0 0 * * FRI"
+
+  workflow_dispatch:
+
+jobs:
+  analyze:
+    name: Analyze
+    if: ${{ github.repository == 'lammps/lammps' }}
+    runs-on: ubuntu-latest
+    container:
+      image: lammps/buildenv:ubuntu20.04
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v3
+      with:
+        fetch-depth: 2
+
+    - name: Create Build and Download Folder
+      run: mkdir build download
+
+    - name: Cache Coverity
+      id: cache-coverity
+      uses: actions/cache@v3
+      with:
+        path: ./download/
+        key: ${{ runner.os }}-download-${{ hashFiles('**/coverity_tool.*') }}
+
+    - name: Download Coverity if necessary
+      if: steps.cache-coverity.outputs.cache-hit != 'true'
+      working-directory: download
+      run: |
+        wget -nv https://scan.coverity.com/download/linux64 --post-data "token=${{ secrets.COVERITY_TOKEN }}&project=LAMMPS" -O coverity_tool.tgz
+        wget -nv https://scan.coverity.com/download/linux64 --post-data "token=${{ secrets.COVERITY_TOKEN }}&project=LAMMPS&md5=1" -O coverity_tool.md5
+        echo " coverity_tool.tgz" >> coverity_tool.md5
+        md5sum -c coverity_tool.md5
+
+    - name: Setup Coverity
+      run: |
+        tar xzf download/coverity_tool.tgz
+        ln -s cov-analysis-linux64-* coverity
+
+    - name: Configure LAMMPS via CMake
+      shell: bash
+      working-directory: build
+      run: |
+        cmake \
+        -C ../cmake/presets/clang.cmake \
+        -C ../cmake/presets/most.cmake \
+        -C ../cmake/presets/kokkos-openmp.cmake \
+        -D CMAKE_BUILD_TYPE="RelWithDebug" \
+        -D CMAKE_TUNE_FLAGS="-Wall -Wextra -Wno-unused-result" \
+        -D BUILD_MPI=on \
+        -D BUILD_OMP=on \
+        -D BUILD_SHARED_LIBS=on \
+        -D LAMMPS_SIZES=SMALLBIG \
+        -D LAMMPS_EXCEPTIONS=off \
+        -D PKG_MESSAGE=on \
+        -D PKG_MPIIO=on \
+        -D PKG_ATC=on \
+        -D PKG_AWPMD=on \
+        -D PKG_BOCS=on \
+        -D PKG_EFF=on \
+        -D PKG_H5MD=on \
+        -D PKG_INTEL=on \
+        -D PKG_LATBOLTZ=on \
+        -D PKG_MANIFOLD=on \
+        -D PKG_MGPT=on \
+        -D PKG_ML-PACE=on \
+        -D PKG_ML-RANN=on \
+        -D PKG_MOLFILE=on \
+        -D PKG_NETCDF=on \
+        -D PKG_PTM=on \
+        -D PKG_QTB=on \
+        -D PKG_SMTBQ=on \
+        -D PKG_TALLY=on \
+        ../cmake
+
+    - name: Run Coverity Scan
+      shell: bash
+      working-directory: build
+      run: |
+        export PATH=$GITHUB_WORKSPACE/coverity/bin:$PATH
+        cov-build --dir cov-int cmake --build . --parallel 2
+
+    - name: Create tarball with scan results
+      shell: bash
+      working-directory: build
+      run: tar czf lammps.tgz cov-int
+
+    - name: Upload scan result to Coverity
+      shell: bash
+      run: |
+        curl --form token=${{ secrets.COVERITY_TOKEN }} \
+             --form email=${{ secrets.COVERITY_EMAIL }} \
+             --form file=@build/lammps.tgz \
+             --form version=${{ github.sha }} \
+             --form description="LAMMPS automated build" \
+             https://scan.coverity.com/builds?project=LAMMPS
diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml
index e6e5ccfdc8..2d29eac83e 100644
--- a/.github/workflows/unittest-macos.yml
+++ b/.github/workflows/unittest-macos.yml
@@ -3,7 +3,11 @@ name: "Unittest for MacOS"
 
 on:
   push:
-    branches: [develop]
+    branches:
+      - develop
+  pull_request:
+    branches:
+      - develop
 
   workflow_dispatch:
 
@@ -39,6 +43,7 @@ jobs:
       working-directory: build
       run: |
         ccache -z
+        python3 -m pip install numpy
         python3 -m pip install pyyaml
         cmake -C ../cmake/presets/clang.cmake \
               -C ../cmake/presets/most.cmake \
diff --git a/CITATION.cff b/CITATION.cff
new file mode 100644
index 0000000000..a8712ddcf2
--- /dev/null
+++ b/CITATION.cff
@@ -0,0 +1,91 @@
+# YAML 1.2
+---
+cff-version: 1.2.0
+title: "LAMMPS: Large-scale Atomic/Molecular Massively Parallel Simulator"
+type: software
+authors:
+  - family-names: "Plimpton"
+    given-names: "Steven J."
+  - family-names: "Kohlmeyer"
+    given-names: "Axel"
+    orcid: "https://orcid.org/0000-0001-6204-6475"
+  - family-names: "Thompson"
+    given-names: "Aidan P."
+    orcid: "https://orcid.org/0000-0002-0324-9114"
+  - family-names: "Moore"
+    given-names: "Stan G."
+  - family-names: "Berger"
+    given-names: "Richard"
+    orcid: "https://orcid.org/0000-0002-3044-8266"
+doi: 10.5281/zenodo.3726416
+license: GPL-2.0-only
+url: https://www.lammps.org
+repository-code: https://github.com/lammps/lammps/
+keywords:
+  - "Molecular Dynamics"
+  - "Materials Modeling"
+message: "If you are referencing LAMMPS in a publication, please cite the paper below."
+preferred-citation:
+  type: article
+  doi: "10.1016/j.cpc.2021.108171"
+  url: "https://www.sciencedirect.com/science/article/pii/S0010465521002836"
+  authors:
+  - family-names: "Thompson"
+    given-names: "Aidan P."
+    orcid: "https://orcid.org/0000-0002-0324-9114"
+  - family-names: "Aktulga"
+    given-names: "H. Metin"
+  - family-names: "Berger"
+    given-names: "Richard"
+    orcid: "https://orcid.org/0000-0002-3044-8266"
+  - family-names: "Bolintineanu"
+    given-names: "Dan S."
+  - family-names: "Brown"
+    given-names: "W. Michael"
+  - family-names: "Crozier"
+    given-names: "Paul S."
+  - family-names: "in 't Veld"
+    given-names: "Pieter J."
+  - family-names: "Kohlmeyer"
+    given-names: "Axel"
+    orcid: "https://orcid.org/0000-0001-6204-6475"
+  - family-names: "Moore"
+    given-names: "Stan G."
+  - family-names: "Nguyen"
+    given-names: "Trung Dac"
+  - family-names: "Shan"
+    given-names: "Ray"
+  - family-names: "Stevens"
+    given-names: "Mark J."
+  - family-names: "Tranchida"
+    given-names: "Julien"
+  - family-names: "Trott"
+    given-names: "Christian"
+  - family-names: "Plimpton"
+    given-names: "Steven J."
+  title: "LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales"
+  journal: "Computer Physics Communications"
+  keywords:
+   - Molecular dynamics
+   - Materials modeling
+   - Parallel algorithms
+   - LAMMPS
+  month: 2
+  volume: 271
+  issn: 0010-4655
+  pages: 108171
+  year: 2022
+references:
+ - title: "Fast Parallel Algorithms for Short-Range Molecular Dynamics"
+   type: article
+   journal: Journal of Computational Physics
+   volume: 117
+   number: 1
+   pages: "1-19"
+   year: 1995
+   issn: 0021-9991
+   doi: 10.1006/jcph.1995.1039
+   url: https://www.sciencedirect.com/science/article/pii/S002199918571039X
+   authors:
+   - family-names: "Plimpton"
+     given-names: "Steve"
diff --git a/README b/README
index 91e2cae44e..bb0f335848 100644
--- a/README
+++ b/README
@@ -1,22 +1,53 @@
-# Compile LAMMPS/POD 
+This is the LAMMPS software package.
 
-  1. go to lammps directory
-  2. mkdir build
-  3. cd build
-  4. cmake -C ../cmake/presets/basic.cmake -D BUILD_SHARED_LIBS=on -D LAMMPS_EXCEPTIONS=on -D PKG_PYTHON=on -D PKG_ML-POD=on ../cmake
-  5. cmake --build .
+LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel
+Simulator.
 
-# Run an example to fit a POD potential for Tantalum element
+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.
 
-  1. Go to lammps/examples/pod/Ta directory
-  2.  ../../../build/lmp -in in.podfit -sc tmp
+----------------------------------------------------------------------
 
-# Run an example to fit a POD potential for InP compound 
+LAMMPS is a classical molecular dynamics simulation code designed to
+run efficiently on parallel computers.  It was developed at Sandia
+National Laboratories, a US Department of Energy facility, with
+funding from the DOE.  It is an open-source code, distributed freely
+under the terms of the GNU Public License (GPL) version 2.
 
-  1. Go to lammps/examples/pod/InP directory
-  2.  ../../../build/lmp -in in.podfit -sc tmp
+The primary author of the code is Steve Plimpton, who can be emailed
+at sjplimp@sandia.gov.  The LAMMPS WWW Site at www.lammps.org has
+more information about the code and its uses.
 
-# Run an example to fit a POD potential for GaN compound 
+The LAMMPS distribution includes the following files and directories:
 
-  1. Go to lammps/examples/pod/GaN directory
-  2.  ../../../build/lmp -in in.podfit -sc tmp
+README                     this file
+LICENSE                    the GNU General Public License (GPL)
+bench                      benchmark problems
+cmake                      CMake build files
+doc                        documentation
+examples                   simple test problems
+fortran                    Fortran wrapper for LAMMPS
+lib                        additional provided or external libraries
+potentials                 interatomic potential files
+python                     Python wrappers for LAMMPS
+src                        source files
+tools                      pre- and post-processing tools
+
+Point your browser at any of these files to get started:
+
+https://docs.lammps.org/Manual.html         LAMMPS manual
+https://docs.lammps.org/Intro.html          hi-level introduction
+https://docs.lammps.org/Build.html          how to build LAMMPS
+https://docs.lammps.org/Run_head.html       how to run LAMMPS
+https://docs.lammps.org/Commands_all.html   Table of available commands
+https://docs.lammps.org/Library.html        LAMMPS library interfaces
+https://docs.lammps.org/Modify.html         how to modify and extend LAMMPS
+https://docs.lammps.org/Developer.html      LAMMPS developer info
+
+You can also create these doc pages locally:
+
+% cd doc
+% make html                # creates HTML pages in doc/html
+% make pdf                 # creates Manual.pdf
diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 076e0e32f6..7c2f643f2d 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -135,13 +135,11 @@ set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL "Use compiler extensions")
 # ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro
 # and prints lots of pointless warnings about "unsafe" functions
 if(MSVC)
-  if(CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
+  if((CMAKE_CXX_COMPILER_ID STREQUAL "MSVC") OR (CMAKE_CXX_COMPILER_ID STREQUAL "Intel"))
     add_compile_options(/Zc:__cplusplus)
     add_compile_options(/wd4244)
     add_compile_options(/wd4267)
-    if(LAMMPS_EXCEPTIONS)
-      add_compile_options(/EHsc)
-    endif()
+    add_compile_options(/EHsc)
   endif()
   add_compile_definitions(_CRT_SECURE_NO_WARNINGS)
 endif()
@@ -379,6 +377,7 @@ pkg_depends(DIELECTRIC EXTRA-PAIR)
 pkg_depends(CG-DNA MOLECULE)
 pkg_depends(CG-DNA ASPHERE)
 pkg_depends(ELECTRODE KSPACE)
+pkg_depends(EXTRA-MOLECULE MOLECULE)
 
 # detect if we may enable OpenMP support by default
 set(BUILD_OMP_DEFAULT OFF)
diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 9f624fc007..9b75209e16 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -110,14 +110,16 @@ function(FetchPotentials pkgfolder potfolder)
       math(EXPR plusone "${blank}+1")
       string(SUBSTRING ${line} 0 ${blank} pot)
       string(SUBSTRING ${line} ${plusone} -1 sum)
-      if(EXISTS ${LAMMPS_POTENTIALS_DIR}/${pot})
+      if(EXISTS "${LAMMPS_POTENTIALS_DIR}/${pot}")
         file(MD5 "${LAMMPS_POTENTIALS_DIR}/${pot}" oldsum)
       endif()
       if(NOT sum STREQUAL oldsum)
-        message(STATUS "Checking external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
-        file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}"
+        message(STATUS "Downloading external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
+        string(MD5 TMP_EXT "${CMAKE_BINARY_DIR}")
+        file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}"
           EXPECTED_HASH MD5=${sum} SHOW_PROGRESS)
-        file(COPY "${CMAKE_BINARY_DIR}/${pot}" DESTINATION ${LAMMPS_POTENTIALS_DIR})
+        file(COPY "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}" DESTINATION "${LAMMPS_POTENTIALS_DIR}")
+        file(RENAME "${LAMMPS_POTENTIALS_DIR}/${pot}.${TMP_EXT}" "${LAMMPS_POTENTIALS_DIR}/${pot}")
       endif()
     endforeach()
   endif()
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/MDI.cmake b/cmake/Modules/Packages/MDI.cmake
index d873c8f6d1..8f7c87b684 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/v1.4.1.tar.gz" CACHE STRING "URL for MDI tarball")
-  set(MDI_MD5 "f9505fccd4c79301a619f6452dad4ad9" CACHE STRING "MD5 checksum for MDI tarball")
+  set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.11.tar.gz" CACHE STRING "URL for MDI tarball")
+  set(MDI_MD5 "3791fe5081405c14aac07d4687f1cc58" CACHE STRING "MD5 checksum for MDI tarball")
   mark_as_advanced(MDI_URL)
   mark_as_advanced(MDI_MD5)
   enable_language(C)
diff --git a/cmake/presets/clang.cmake b/cmake/presets/clang.cmake
index a0d654ad35..f1964f3e0f 100644
--- a/cmake/presets/clang.cmake
+++ b/cmake/presets/clang.cmake
@@ -3,6 +3,13 @@
 # prefer flang over gfortran, if available
 find_program(CLANG_FORTRAN NAMES flang gfortran f95)
 set(ENV{OMPI_FC} ${CLANG_FORTRAN})
+get_filename_component(_tmp_fc ${CLANG_FORTRAN} NAME)
+if (_tmp_fc STREQUAL "flang")
+  set(FC_STD_VERSION "-std=f2018")
+  set(BUILD_MPI OFF)
+else()
+  set(FC_STD_VERSION "-std=f2003")
+endif()
 
 set(CMAKE_CXX_COMPILER "clang++" CACHE STRING "" FORCE)
 set(CMAKE_C_COMPILER "clang" CACHE STRING "" FORCE)
@@ -10,9 +17,9 @@ set(CMAKE_Fortran_COMPILER ${CLANG_FORTRAN} CACHE STRING "" FORCE)
 set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE)
 set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE)
 set(CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Wextra -g -std=f2003" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
+set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Wextra -g ${FC_STD_VERSION}" CACHE STRING "" FORCE)
+set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG ${FC_STD_VERSION}" CACHE STRING "" FORCE)
+set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG ${FC_STD_VERSION}" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
diff --git a/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/Bibliography.rst b/doc/src/Bibliography.rst
index 9f3591dcde..dff457836c 100644
--- a/doc/src/Bibliography.rst
+++ b/doc/src/Bibliography.rst
@@ -1373,7 +1373,7 @@ Bibliography
    Zhu, Tajkhorshid, and Schulten, Biophys. J. 83, 154 (2002).
 
 **(Ziegler)**
-   J.F. Ziegler, J. P. Biersack and U. Littmark, "The Stopping and Range of Ions in Matter," Volume 1, Pergamon, 1985.
+   J.F. Ziegler, J. P. Biersack and U. Littmark, "The Stopping and Range of Ions in Matter", Volume 1, Pergamon, 1985.
 
 **(Zimmerman2004)**
    Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE; Klein, PA; Bammann, DJ, "Calculation of stress in atomistic simulation." Special Issue of Modelling and Simulation in Materials Science and Engineering (2004),12:S319.
diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst
index 3dad393a52..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
 ^^^^^^^^^^^^^^^^
 
diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst
index 5e309c3ed0..f12cfb7336 100644
--- a/doc/src/Commands_all.rst
+++ b/doc/src/Commands_all.rst
@@ -61,6 +61,7 @@ An alphabetic list of general LAMMPS commands.
    * :doc:`kspace_modify <kspace_modify>`
    * :doc:`kspace_style <kspace_style>`
    * :doc:`label <label>`
+   * :doc:`labelmap <labelmap>`
    * :doc:`lattice <lattice>`
    * :doc:`log <log>`
    * :doc:`mass <mass>`
diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst
index e230426ab9..ac2d5882fb 100644
--- a/doc/src/Commands_bond.rst
+++ b/doc/src/Commands_bond.rst
@@ -44,6 +44,7 @@ OPT.
    * :doc:`harmonic (iko) <bond_harmonic>`
    * :doc:`harmonic/shift (o) <bond_harmonic_shift>`
    * :doc:`harmonic/shift/cut (o) <bond_harmonic_shift_cut>`
+   * :doc:`mesocnt <bond_mesocnt>`
    * :doc:`mm3 <bond_mm3>`
    * :doc:`morse (o) <bond_morse>`
    * :doc:`nonlinear (o) <bond_nonlinear>`
@@ -92,6 +93,7 @@ OPT.
    * :doc:`fourier/simple (o) <angle_fourier_simple>`
    * :doc:`gaussian <angle_gaussian>`
    * :doc:`harmonic (iko) <angle_harmonic>`
+   * :doc:`mesocnt <angle_mesocnt>`
    * :doc:`mm3 <angle_mm3>`
    * :doc:`quartic (o) <angle_quartic>`
    * :doc:`spica (o) <angle_spica>`
diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index 5ec352e92f..dda23d4a41 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -201,6 +201,7 @@ OPT.
    * :doc:`meam/spline (o) <pair_meam_spline>`
    * :doc:`meam/sw/spline <pair_meam_sw_spline>`
    * :doc:`mesocnt <pair_mesocnt>`
+   * :doc:`mesocnt/viscous <pair_mesocnt>`
    * :doc:`mesont/tpm <pair_mesont_tpm>`
    * :doc:`mgpt <pair_mgpt>`
    * :doc:`mie/cut (g) <pair_mie>`
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..c4831d8db7
--- /dev/null
+++ b/doc/src/Developer_updating.rst
@@ -0,0 +1,425 @@
+Notes for updating code written for older LAMMPS versions
+---------------------------------------------------------
+
+This section documents how C++ source files that are available *outside
+of the LAMMPS source distribution* (e.g. in external USER packages or as
+source files provided as a supplement to a publication) that are written
+for an older version of LAMMPS and thus need to be updated to be
+compatible with the current version of LAMMPS.  Due to the active
+development of LAMMPS it is likely to always be incomplete.  Please
+contact 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`_
+- `Use Output::get_dump_by_id() instead of Output::find_dump()`_
+
+----
+
+Setting flags in the constructor
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+As LAMMPS gains additional functionality, new flags may need to be set
+in the constructor or a class to signal compatibility with such features.
+Most of the time the defaults are chosen conservatively, but sometimes
+the conservative choice is the uncommon choice, and then those settings
+need to be made when updating code.
+
+Pair styles:
+
+  - ``manybody_flag``: set to 1 if your pair style is not pair-wise additive
+  - ``restartinfo``: set to 0 if your pair style does not store data in restart files
+
+
+Rename of pack/unpack_comm() to pack/unpack_forward_comm()
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 8Aug2014
+
+In this change set the functions to pack data into communication buffers
+and to unpack data from communication buffers for :doc:`forward
+communications <Developer_comm_ops>` were renamed from ``pack_comm()``
+and ``unpack_comm()`` to ``pack_forward_comm()`` and
+``unpack_forward_comm()``, respectively.  Also the meaning of the return
+value of these functions was changed: rather than returning the number
+of items per atom stored in the buffer, now the total number of items
+added (or unpacked) needs to be returned.  Here is an example from the
+`PairEAM` class.  Of course the member function declaration in corresponding
+header file needs to be updated accordingly.
+
+Old:
+
+.. code-block:: C++
+
+   int PairEAM::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
+   {
+     int m = 0;
+     for (int i = 0; i < n; i++) {
+       int j = list[i];
+       buf[m++] = fp[j];
+     }
+     return 1;
+   }
+
+New:
+
+.. code-block:: C++
+
+   int PairEAM::pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc)
+   {
+     int m = 0;
+     for (int i = 0; i < n; i++) {
+       int j = list[i];
+       buf[m++] = fp[j];
+     }
+     return m;
+   }
+
+.. note::
+
+   Because the various "pack" and "unpack" functions are defined in the
+   respective base classes as dummy functions doing nothing, and because
+   of the the name mismatch the custom versions in the derived class
+   will no longer be called, there will be no compilation error when
+   this change is not applied.  Only calculations will suddenly produce
+   incorrect results because the required forward communication calls
+   will cease to function correctly.
+
+Use ev_init() to initialize variables derived from eflag and vflag
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 29Mar2019
+
+There are several variables that need to be initialized based on
+the values of the "eflag" and "vflag" variables and since sometimes
+there are new bits added and new variables need to be set to 1 or 0.
+To make this consistent, across all styles, there is now an inline
+function ``ev_init(eflag, vflag)`` that makes those settings
+consistently and calls either ``ev_setup()`` or ``ev_unset()``.
+Example from a pair style:
+
+Old:
+
+.. code-block:: C++
+
+   if (eflag || vflag) ev_setup(eflag, vflag);
+   else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
+
+New:
+
+.. code-block:: C++
+
+   ev_init(eflag, vflag);
+
+Not applying this change will not cause a compilation error, but
+can lead to inconsistent behavior and incorrect tallying of
+energy or virial.
+
+Use utils::numeric() functions instead of force->numeric()
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 18Sep2020
+
+The "numeric()" conversion functions (including "inumeric()",
+"bnumeric()", and "tnumeric()") have been moved from the Force class to
+the utils namespace.  Also they take an additional argument that selects
+whether the ``Error::all()`` or ``Error::one()`` function should be
+called in case of an error.  The former should be used when *all* MPI
+processes call the conversion function and the latter *must* be used
+when they are called from only one or a subset of the MPI processes.
+
+Old:
+
+.. code-block:: C++
+
+    val = force->numeric(FLERR, arg[1]);
+    num = force->inumeric(FLERR, arg[2]);
+
+New:
+
+.. code-block:: C++
+
+    val = utils::numeric(FLERR, true, arg[1], lmp);
+    num = utils::inumeric(FLERR, false, arg[2], lmp);
+
+.. seealso::
+
+   :cpp:func:`utils::numeric() <LAMMPS_NS::utils::numeric>`,
+   :cpp:func:`utils::inumeric() <LAMMPS_NS::utils::inumeric>`,
+   :cpp:func:`utils::bnumeric() <LAMMPS_NS::utils::bnumeric>`,
+   :cpp:func:`utils::tnumeric() <LAMMPS_NS::utils::tnumeric>`
+
+Use utils::open_potential() function to open potential files
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 18Sep2020
+
+The :cpp:func:`utils::open_potential()
+<LAMMPS_NS::utils::open_potential>` function must be used to replace
+calls to ``force->open_potential()`` and should be used to replace
+``fopen()`` for opening potential files for reading.  The custom
+function does three additional steps compared to ``fopen()``: 1) it will
+try to parse the ``UNITS:`` and ``DATE:`` metadata will stop with an
+error on a units mismatch and will print the date info, if present, in
+the log file; 2) for pair styles that support it, it will set up
+possible automatic unit conversions based on the embedded unit
+information and LAMMPS' current units setting; 3) it will not only try
+to open a potential file at the given path, but will also search in the
+folders listed in the ``LAMMPS_POTENTIALS`` environment variable.  This
+allows to keep potential files in a common location instead of having to
+copy them around for simulations.
+
+Old:
+
+.. code-block:: C++
+
+   fp = force->open_potential(filename);
+   fp = fopen(filename, "r");
+
+New:
+
+.. code-block:: C++
+
+   fp = utils::open_potential(filename, lmp);
+
+Simplify customized error messages
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 14May2021
+
+Aided by features of the bundled {fmt} library, error messages now
+can have a variable number of arguments and the string will be interpreted
+as a {fmt} style format string so that custom error messages can be
+easily customized without having to use temporary buffers and ``sprintf()``.
+Example:
+
+Old:
+
+.. code-block:: C++
+
+   if (fptr == NULL) {
+     char str[128];
+     sprintf(str,"Cannot open AEAM potential file %s",filename);
+     error->one(FLERR,str);
+   }
+
+New:
+
+.. code-block:: C++
+
+   if (fptr == nullptr)
+     error->one(FLERR, "Cannot open AEAM potential file {}: {}", filename, utils::getsyserror());
+
+Use of "override" instead of "virtual"
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 17Feb2022
+
+Since LAMMPS requires C++11 we switched to use the "override" keyword
+instead of "virtual" to indicate polymorphism in derived classes.  This
+allows the C++ compiler to better detect inconsistencies when an
+override is intended or not.  Please note that "override" has to be
+added to **all** polymorph functions in derived classes and "virtual"
+*only* to the function in the base class (or the destructor).  Here is
+an example from the ``FixWallReflect`` class:
+
+Old:
+
+.. code-block:: C++
+
+   FixWallReflect(class LAMMPS *, int, char **);
+   virtual ~FixWallReflect();
+   int setmask();
+   void init();
+   void post_integrate();
+
+New:
+
+.. code-block:: C++
+
+   FixWallReflect(class LAMMPS *, int, char **);
+   ~FixWallReflect() override;
+   int setmask() override;
+   void init() override;
+   void post_integrate() override;
+
+This change set will neither cause a compilation failure, nor will it
+change functionality, but if you plan to submit the updated code for
+inclusion into the LAMMPS distribution, it will be requested for achieve
+a consistent :doc:`programming style <Modify_style>`.
+
+Simplified function names for forward and reverse communication
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 24Mar2022
+
+Rather then using the function name to distinguish between the different
+forward and reverse communication functions for styles, LAMMPS now uses
+the type of the "this" pointer argument.
+
+Old:
+
+.. code-block:: C++
+
+   comm->forward_comm_pair(this);
+   comm->forward_comm_fix(this);
+   comm->forward_comm_compute(this);
+   comm->forward_comm_dump(this);
+   comm->reverse_comm_pair(this);
+   comm->reverse_comm_fix(this);
+   comm->reverse_comm_compute(this);
+   comm->reverse_comm_dump(this);
+
+New:
+
+.. code-block:: C++
+
+   comm->forward_comm(this);
+   comm->reverse_comm(this);
+
+This change is **required** or else the code will not compile.
+
+Simplified and more compact neighbor list requests
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 24Mar2022
+
+This change set reduces the amount of code required to request a
+neighbor list.  It enforces consistency and no longer requires to change
+internal data of the request.  More information on neighbor list
+requests can be :doc:`found here <Developer_notes>`. Example from the
+``ComputeRDF`` class:
+
+Old:
+
+.. code-block:: C++
+
+   int irequest = neighbor->request(this,instance_me);
+   neighbor->requests[irequest]->pair = 0;
+   neighbor->requests[irequest]->compute = 1;
+   neighbor->requests[irequest]->occasional = 1;
+   if (cutflag) {
+     neighbor->requests[irequest]->cut = 1;
+     neighbor->requests[irequest]->cutoff = mycutneigh;
+   }
+
+New:
+
+.. code-block:: C++
+
+   auto req = neighbor->add_request(this, NeighConst::REQ_OCCASIONAL);
+   if (cutflag) req->set_cutoff(mycutneigh);
+
+Public access to the ``NeighRequest`` class data members has been
+removed so this update is **required** to avoid compilation failure.
+
+Split of fix STORE into fix STORE/GLOBAL and fix STORE/PERATOM
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: 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.
+
+Use Output::get_dump_by_id() instead of Output::find_dump()
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. versionchanged:: TBD
+
+The accessor function to individual dump style instances has been changed
+from ``Output::find_dump()`` returning the index of the dump instance in
+the list of dumps to ``Output::get_dump_by_id()`` returning a pointer to
+the dump directly.  Example:
+
+Old:
+
+.. code-block:: C++
+
+   int idump = output->find_dump(arg[iarg+1]);
+   if (idump < 0)
+     error->all(FLERR,"Dump ID in hyper command does not exist");
+   memory->grow(dumplist,ndump+1,"hyper:dumplist");
+   dumplist[ndump++] = idump;
+
+   [...]
+
+   if (dumpflag)
+     for (int idump = 0; idump < ndump; idump++)
+       output->dump[dumplist[idump]]->write();
+
+New:
+
+.. code-block:: C++
+
+   auto idump = output->get_dump_by_id(arg[iarg+1]);
+   if (!idump) error->all(FLERR,"Dump ID {} in hyper command does not exist", arg[iarg+1]);
+   dumplist.emplace_back(idump);
+
+   [...]
+
+   if (dumpflag) for (auto idump : dumplist) idump->write();
+
+This change is **required** or else the code will not compile.
diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index 43f12ef377..b92d817d87 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -175,6 +175,12 @@ and parsing files or arguments.
 .. doxygenfunction:: is_double
    :project: progguide
 
+.. doxygenfunction:: is_id
+   :project: progguide
+
+.. doxygenfunction:: is_type
+   :project: progguide
+
 Potential file functions
 ^^^^^^^^^^^^^^^^^^^^^^^^
 
@@ -205,10 +211,13 @@ Argument processing
 .. doxygenfunction:: expand_args
    :project: progguide
 
+.. doxygenfunction:: expand_type
+   :project: progguide
+
 Convenience functions
 ^^^^^^^^^^^^^^^^^^^^^
 
-.. doxygenfunction:: logmesg(LAMMPS *lmp, const S &format, Args&&... args)
+.. doxygenfunction:: logmesg(LAMMPS *lmp, const std::string &format, Args&&... args)
    :project: progguide
 
 .. doxygenfunction:: logmesg(LAMMPS *lmp, const std::string &mesg)
diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst
index 79eccf037b..b2a3c3cafb 100644
--- a/doc/src/Errors_messages.rst
+++ b/doc/src/Errors_messages.rst
@@ -5453,6 +5453,11 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
    Mass command must set a type from 1-N where N is the number of atom
    types.
 
+*Invalid label2type() function syntax in variable formula*
+   The first argument must be a label map kind (atom, bond, angle,
+   dihedral, or improper) and the second argument must be a valid type
+   label that has been assigned to a numeric type.
+
 *Invalid use of library file() function*
    This function is called through the library interface.  This
    error should not occur.  Contact the developers if it does.
@@ -5585,9 +5590,18 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
 *LJ6 off not supported in pair_style buck/long/coul/long*
    Self-explanatory.
 
+*Label map is incomplete: all types must be assigned a unique type label*
+   For a given type-kind (atom types, bond types, etc.) to be written to
+   the data file, all associated types must be assigned a type label, and
+   each type label can be assigned to only one numeric type.
+
 *Label wasn't found in input script*
    Self-explanatory.
 
+*Labelmap command before simulation box is defined*
+   The labelmap command cannot be used before a read_data,
+   read_restart, or create_box command.
+
 *Lattice orient vectors are not orthogonal*
    The three specified lattice orientation vectors must be mutually
    orthogonal.
@@ -5863,6 +5877,12 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
 *Must not have multiple fixes change box parameter ...*
    Self-explanatory.
 
+*Must read Angle Type Labels before Angles*
+   An Angle Type Labels section of a data file must come before the Angles section.
+
+*Must read Atom Type Labels before Atoms*
+   An Atom Type Labels section of a data file must come before the Atoms section.
+
 *Must read Atoms before Angles*
    The Atoms section of a data file must come before an Angles section.
 
@@ -5893,6 +5913,15 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
    The Atoms section of a data file must come before a Velocities
    section.
 
+*Must read Bond Type Labels before Bonds*
+   A Bond Type Labels section of a data file must come before the Bonds section.
+
+*Must read Dihedral Type Labels before Dihedrals*
+   An Dihedral Type Labels section of a data file must come before the Dihedrals section.
+
+*Must read Improper Type Labels before Impropers*
+   An Improper Type Labels section of a data file must come before the Impropers section.
+
 *Must re-specify non-restarted pair style (xxx) after read_restart*
    For pair styles, that do not store their settings in a restart file,
    it must be defined with a new 'pair_style' command after read_restart.
@@ -7849,6 +7878,10 @@ keyword to allow for additional bonds to be formed
    Number of local atoms times number of columns must fit in a 32-bit
    integer for dump.
 
+*Topology type exceeds system topology type*
+   The number of bond, angle, etc types exceeds the system setting. See
+   the create_box or read_data command for how to specify these values.
+
 *Tree structure in joint connections*
    Fix poems cannot (yet) work with coupled bodies whose joints connect
    the bodies in a tree structure.
@@ -7873,6 +7906,13 @@ keyword to allow for additional bonds to be formed
 *Two groups cannot be the same in fix spring couple*
    Self-explanatory.
 
+*The %s type label %s is already in use for type %s*
+   For a given type-kind (atom types, bond types, etc.), a given type
+   label can be assigned to only one numeric type.
+
+*Type label string %s for %s type %s is invalid*
+   See the labelmap command documentation for valid type labels.
+
 *Unable to initialize accelerator for use*
    There was a problem initializing an accelerator for the gpu package
 
diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst
index fef2ec8def..dd848a812e 100644
--- a/doc/src/Fortran.rst
+++ b/doc/src/Fortran.rst
@@ -38,11 +38,11 @@ found together with equivalent examples in C and C++ in the
 
 .. note::
 
-   A contributed (and complete!) Fortran interface that more
-   closely resembles the C-library interface is available
-   in the ``examples/COUPLE/fortran2`` folder.  Please see the
-   ``README`` file in that folder for more information about it
-   and how to contact its author and maintainer.
+   A contributed (and more complete!) Fortran interface that more
+   closely resembles the C-library interface is available in the
+   ``examples/COUPLE/fortran2`` folder.  Please see the ``README`` file
+   in that folder for more information about it and how to contact its
+   author and maintainer.
 
 ----------
 
@@ -65,8 +65,9 @@ the optional logical argument set to ``.true.``. Here is a simple example:
 
    PROGRAM testlib
      USE LIBLAMMPS                 ! include the LAMMPS library interface
+     IMPLICIT NONE
      TYPE(lammps)     :: lmp       ! derived type to hold LAMMPS instance
-     CHARACTER(len=*), DIMENSION(*), PARAMETER :: args = &
+     CHARACTER(len=*), PARAMETER :: args(3) = &
          [ CHARACTER(len=12) :: 'liblammps', '-log', 'none' ]
 
      ! create a LAMMPS instance (and initialize MPI)
@@ -78,6 +79,41 @@ the optional logical argument set to ``.true.``. Here is a simple example:
 
    END PROGRAM testlib
 
+It is also possible to pass command line flags from Fortran to C/C++ and
+thus make the resulting executable behave similar to the standalone
+executable (it will ignore the `-in/-i` flag, though).  This allows to
+use the command line to configure accelerator and suffix settings,
+configure screen and logfile output, or to set index style variables
+from the command line and more. Here is a correspondingly adapted
+version of the previous example:
+
+.. code-block:: fortran
+
+   PROGRAM testlib2
+     USE LIBLAMMPS                 ! include the LAMMPS library interface
+     IMPLICIT NONE
+     TYPE(lammps)     :: lmp       ! derived type to hold LAMMPS instance
+     CHARACTER(len=128), ALLOCATABLE :: command_args(:)
+     INTEGER :: i, argc
+
+     ! copy command line flags to `command_args()`
+     argc = COMMAND_ARGUMENT_COUNT()
+     ALLOCATE(command_args(0:argc))
+     DO i=0, argc
+       CALL GET_COMMAND_ARGUMENT(i, command_args(i))
+     END DO
+
+     ! create a LAMMPS instance (and initialize MPI)
+     lmp = lammps(command_args)
+     ! get and print numerical version code
+     PRINT*, 'Program name:   ', command_args(0)
+     PRINT*, 'LAMMPS Version: ', lmp%version()
+     ! delete LAMMPS instance (and shuts down MPI)
+     CALL lmp%close(.TRUE.)
+     DEALLOCATE(command_args)
+
+   END PROGRAM testlib2
+
 --------------------
 
 Executing LAMMPS commands
@@ -102,7 +138,7 @@ Below is a small demonstration of the uses of the different functions:
      USE LIBLAMMPS
      TYPE(lammps)     :: lmp
      CHARACTER(len=512) :: cmds
-     CHARACTER(len=40),ALLOCATABLE :: cmdlist(:)
+     CHARACTER(len=40), ALLOCATABLE :: cmdlist(:)
      CHARACTER(len=10) :: trimmed
      INTEGER :: i
 
@@ -111,10 +147,10 @@ Below is a small demonstration of the uses of the different functions:
      CALL lmp%command('variable zpos index 1.0')
      ! define 10 groups of 10 atoms each
      ALLOCATE(cmdlist(10))
-     DO i=1,10
+     DO i=1, 10
          WRITE(trimmed,'(I10)') 10*i
          WRITE(cmdlist(i),'(A,I1,A,I10,A,A)')       &
-             'group g',i-1,' id ',10*(i-1)+1,':',ADJUSTL(trimmed)
+             'group g', i-1, ' id ', 10*(i-1)+1, ':', ADJUSTL(trimmed)
      END DO
      CALL lmp%commands_list(cmdlist)
      ! run multiple commands from multi-line string
@@ -123,7 +159,7 @@ Below is a small demonstration of the uses of the different functions:
          'create_box 1 box' // NEW_LINE('A') //               &
          'create_atoms 1 single 1.0 1.0 ${zpos}'
      CALL lmp%commands_string(cmds)
-     CALL lmp%close()
+     CALL lmp%close(.TRUE.)
 
    END PROGRAM testcmd
 
@@ -137,9 +173,9 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
 
 .. f:type:: lammps
 
-   Derived type that is the general class of the Fortran interface.
-   It holds a reference to the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>` class instance
-   that any of the included calls are forwarded to.
+   Derived type that is the general class of the Fortran interface.  It
+   holds a reference to the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>`
+   class instance that any of the included calls are forwarded to.
 
    :f c_ptr handle: reference to the LAMMPS class
    :f close: :f:func:`close`
@@ -202,7 +238,7 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
    This method will call :cpp:func:`lammps_commands_list` to have LAMMPS
    execute a list of input lines.
 
-   :p character(len=*) cmd(*): list of LAMMPS input lines
+   :p character(len=*) cmd(:): list of LAMMPS input lines
 
 .. f:subroutine:: commands_string(str)
 
@@ -210,4 +246,3 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
    execute a block of commands from a string.
 
    :p character(len=*) str: LAMMPS input in string
-
diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst
index b4f14bccfa..715f13f09b 100644
--- a/doc/src/Howto.rst
+++ b/doc/src/Howto.rst
@@ -34,6 +34,7 @@ Settings howto
    :maxdepth: 1
 
    Howto_2d
+   Howto_type_labels
    Howto_triclinic
    Howto_thermostat
    Howto_barostat
diff --git a/doc/src/Howto_amoeba.rst b/doc/src/Howto_amoeba.rst
index 44458fcfdc..c6df8a9b5c 100644
--- a/doc/src/Howto_amoeba.rst
+++ b/doc/src/Howto_amoeba.rst
@@ -2,9 +2,9 @@ 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.  Their implementation
-in LAMMPS was done using F90 code provided by the Ponder group from
-their `Tinker MD code <https://dasher.wustl.edu/tinker/>`_.
+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)
diff --git a/doc/src/Howto_type_labels.rst b/doc/src/Howto_type_labels.rst
new file mode 100644
index 0000000000..ec32aff95f
--- /dev/null
+++ b/doc/src/Howto_type_labels.rst
@@ -0,0 +1,126 @@
+Type labels
+===========
+
+.. versionadded:: TBD
+
+Each atom in LAMMPS has an associated numeric atom type. Similarly,
+each bond, angle, dihedral, and improper is assigned a bond type,
+angle type, and so on.  The primary use of these types is to map
+potential (force field) parameters to the interactions of the atom,
+bond, angle, dihedral, and improper.
+
+By default, type values are entered as integers from 1 to Ntypes
+wherever they appear in LAMMPS input or output files.  The total number
+Ntypes for each interaction is "locked in" when the simulation box
+is created.
+
+A recent addition to LAMMPS is the option to use strings - referred
+to as type labels - as an alternative.  Using type labels instead of
+numeric types can be advantageous in various scenarios.  For example,
+type labels can make inputs more readable and generic (i.e. usable through
+the :doc:`include command <include>` for different systems with different
+numerical values assigned to types.  This generality also applies to
+other inputs like data files read by :doc:`read_data <read_data>` or
+molecule template files read by the :doc:`molecule <molecule>`
+command.  See below for a list of other commands that can use
+type labels in different ways.
+
+LAMMPS will *internally* continue to use numeric types, which means
+that many previous restrictions still apply.  For example, the total
+number of types is locked in when creating the simulation box, and
+potential parameters for each type must be provided even if not used
+by any interactions.
+
+A collection of type labels for all type-kinds (atom types, bond types,
+etc.) is stored as a "label map" which is simply a list of numeric types
+and their associated type labels.  Within a type-kind, each type label
+must be unique.  It can be assigned to only one numeric type.  To read
+and write type labels to data files for a given type-kind, *all*
+associated numeric types need have a type label assigned.  Partial
+maps can be saved with the :doc:`labelmap write <labelmap>` command
+and read back with the :doc:`include <include>` command.
+
+Valid type labels can contain most ASCII characters, but cannot start
+with a number, a '#', or a '*'.  Also, labels must not contain whitespace
+characters.  When using the :doc:`labelmap command <labelmap>` in the
+LAMMPS input, if certain characters appear in the type label, such as
+the single (') or double (") quote or the '#' character, the label
+must be put in either double, single, or triple (""") quotes.  Triple
+quotes allow for the most generic type label strings, but they require
+to have a leading and trailing blank space.  When defining type labels
+the blanks will be ignored. Example:
+
+.. code-block:: LAMMPS
+
+   labelmap angle 1 """ C1'-C2"-C3# """
+
+This command will map the string ```C1'-C2"-C3#``` to the angle type 1.
+
+There are two ways to define label maps.  One is via the :doc:`labelmap
+<labelmap>` command.  The other is via the :doc:`read_data <read_data>`
+command.  A data file can have sections such as *Atom Type Labels*, *Bond
+Type Labels*, etc., which assign type labels to numeric types.  The
+label map can be written out to data files by the :doc:`write_data
+<write_data>` command.  This map is also written to and read from
+restart files, by the :doc:`write_restart <write_restart>` and
+:doc:`read_restart <read_restart>` commands.
+
+----------
+
+Use of type labels in LAMMPS input or output
+""""""""""""""""""""""""""""""""""""""""""""
+
+Many LAMMPS input script commands that take a numeric type as an
+argument can use the associated type label instead.  If a type label
+is not defined for a particular numeric type, only its numeric type
+can be used.
+
+This example assigns labels to the atom types, and then uses the type
+labels to redefine the pair coefficients.
+
+.. code-block:: LAMMPS
+
+   pair_coeff 1 2 1.0 1.0              # numeric types
+   labelmap atom 1 C 2 H
+   pair_coeff C H 1.0 1.0              # type labels
+
+Adding support for type labels to various commands is an ongoing
+project.  If an input script command (or a section in a file read by a
+command) allows substituting a type label for a numeric type argument,
+it will be explicitly mentioned in that command's documentation page.
+
+As a temporary measure, input script commands can take advantage of
+variables and how they can be expanded during processing of the input.
+The variables can use functions that will translate type label strings
+to their respective number as defined in the current label map.  See the
+:doc:`variable <variable>` command for details.
+
+For example, here is how the pair_coeff command could be used with
+type labels if it did not yet support them, either with an explicit
+variable command or an implicit variable used in the pair_coeff
+command.
+
+.. code-block:: LAMMPS
+
+   labelmap atom 1 C 2 H
+   variable atom1 equal label2type(atom,C)
+   variable atom2 equal label2type(atom,H)
+   pair_coeff ${atom1} ${atom2} 1.0 1.0
+
+.. code-block:: LAMMPS
+
+   labelmap atom 1 C 2 H
+   pair_coeff $(label2type(atom,C)) $(label2type(atom,H)) 80.0 1.2
+
+----------
+
+Commands that can use label types
+"""""""""""""""""""""""""""""""""
+
+Any workflow that involves reading multiple data files, molecule
+templates or a combination of the two can be streamlined by using type
+labels instead of numeric types, because types are automatically synced
+between the files.  The creation of simulation-ready reaction templates
+for :doc:`fix bond/react <fix_bond_react>` is much simpler when using
+type labels, and results in templates that can be used without
+modification in multiple simulations or different systems.
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 962810181f..14d4862c40 100644
--- a/doc/src/Manual.rst
+++ b/doc/src/Manual.rst
@@ -49,12 +49,12 @@ descriptions of all commands included in the LAMMPS code.
 
 ----------
 
+.. _user_documentation:
 
 ************
 User Guide
 ************
 
-.. _user_documentation:
 .. toctree::
    :maxdepth: 2
    :numbered: 3
@@ -75,11 +75,12 @@ User Guide
    Errors
 
 
+.. _programmer_documentation:
+
 ******************
 Programmer Guide
 ******************
 
-.. _programmer_documentation:
 .. toctree::
    :maxdepth: 2
    :numbered: 3
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/Packages_details.rst b/doc/src/Packages_details.rst
index 2880e138a9..f89ab00039 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -157,14 +157,28 @@ AMOEBA package
 
 **Contents:**
 
-TODO
+Implementation of the AMOEBA and HIPPO polarized force fields
+originally 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
-* TODO
 
 ----------
 
@@ -200,9 +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).
 
@@ -261,7 +276,7 @@ the barostat as outlined in:
 
 N. J. H. Dunn and W. G. Noid, "Bottom-up coarse-grained models that
 accurately describe the structure, pressure, and compressibility of
-molecular liquids," J. Chem. Phys. 143, 243148 (2015).
+molecular liquids", J. Chem. Phys. 143, 243148 (2015).
 
 **Authors:** Nicholas J. H. Dunn and Michael R. DeLyser (The
 Pennsylvania State University)
@@ -317,6 +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
@@ -635,7 +652,7 @@ short-range or long-range interactions.
 * :doc:`pair_style lj/cut/dipole/cut <pair_dipole>`
 * :doc:`pair_style lj/cut/dipole/long <pair_dipole>`
 * :doc:`pair_style lj/long/dipole/long <pair_dipole>`
-* :doc: `angle_style dipole <angle_dipole>`
+* :doc:`angle_style dipole <angle_dipole>`
 * examples/dipole
 
 ----------
@@ -845,6 +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
@@ -913,6 +932,10 @@ EXTRA-MOLECULE package
 
 Additional bond, angle, dihedral, and improper styles that are less commonly used.
 
+**Install:**
+
+To use this package, also the :ref:`MOLECULE <PKG-MOLECULE>` package needs to be installed.
+
 **Supporting info:**
 
 * src/EXTRA-MOLECULE: filenames -> commands
@@ -1385,7 +1408,7 @@ This package has :ref:`specific installation instructions <machdyn>` on the :doc
 
 * src/MACHDYN: filenames -> commands
 * src/MACHDYN/README
-* doc/PDF/MACHDYN_LAMMPS_userguide.pdf
+* `doc/PDF/MACHDYN_LAMMPS_userguide.pdf <PDF/MACHDYN_LAMMPS_userguide.pdf>`_
 * examples/PACKAGES/machdyn
 * https://www.lammps.org/movies.html#smd
 
@@ -1537,31 +1560,40 @@ MESONT package
 
 **Contents:**
 
-MESONT is a LAMMPS package for simulation of nanomechanics of
-nanotubes (NTs). The model is based on a coarse-grained representation
-of NTs as "flexible cylinders" consisting of a variable number of
+MESONT is a LAMMPS package for simulation of nanomechanics of nanotubes
+(NTs). The model is based on a coarse-grained representation of NTs as
+"flexible cylinders" consisting of a variable number of
 segments. Internal interactions within a NT and the van der Waals
 interaction between the tubes are described by a mesoscopic force field
 designed and parameterized based on the results of atomic-level
 molecular dynamics simulations. The description of the force field is
-provided in the papers listed below. This package contains two
-independent implementations of this model: :doc:`pair_style mesocnt
-<pair_mesocnt>` is a (minimal) C++ implementation, and :doc:`pair_style
-mesont/tpm <pair_mesont_tpm>` is a more general and feature rich
-implementation based on a Fortran library in the ``lib/mesont`` folder.
+provided in the papers listed below.
+
+This package contains two independent implementations of this model:
+:doc:`pair_style mesont/tpm <pair_mesont_tpm>` is the original
+implementation of the model based on a Fortran library in the
+``lib/mesont`` folder. The second implementation is provided by the
+mesocnt styles (:doc:`bond_style mesocnt <bond_mesocnt>`,
+:doc:`angle_style mesocnt <angle_mesocnt>` and :doc:`pair_style mesocnt
+<pair_mesocnt>`).  The mesocnt implementation has the same features as
+the original implementation with the addition of friction, but is
+directly implemented in C++, interfaces more cleanly with general LAMMPS
+functionality, and is typically faster. It also does not require its own
+atom style and can be installed without any external libraries.
 
 **Download of potential files:**
 
-The potential files for these pair styles are *very* large and thus
-are not included in the regular downloaded packages of LAMMPS or the
-git repositories.  Instead, they will be automatically downloaded
-from a web server when the package is installed for the first time.
+The potential files for these pair styles are *very* large and thus are
+not included in the regular downloaded packages of LAMMPS or the git
+repositories.  Instead, they will be automatically downloaded from a web
+server when the package is installed for the first time.
 
 **Authors of the *mesont* styles:**
 
-Maxim V. Shugaev (University of Virginia), Alexey N. Volkov (University of Alabama), Leonid V. Zhigilei (University of Virginia)
+Maxim V. Shugaev (University of Virginia), Alexey N. Volkov (University
+of Alabama), Leonid V. Zhigilei (University of Virginia)
 
-**Author of the *mesocnt* pair style:**
+**Author of the *mesocnt* styles:**
 Philipp Kloza (U Cambridge)
 
 **Supporting info:**
@@ -1571,6 +1603,8 @@ Philipp Kloza (U Cambridge)
 * :doc:`atom_style mesont <atom_style>`
 * :doc:`pair_style mesont/tpm <pair_mesont_tpm>`
 * :doc:`compute mesont <compute_mesont>`
+* :doc:`bond_style mesocnt <bond_mesocnt>`
+* :doc:`angle_style mesocnt <angle_mesocnt>`
 * :doc:`pair_style mesocnt <pair_mesocnt>`
 * examples/PACKAGES/mesont
 * tools/mesont
@@ -2673,7 +2707,7 @@ Dynamics, Ernst Mach Institute, Germany).
 
 * src/SPH: filenames -> commands
 * src/SPH/README
-* doc/PDF/SPH_LAMMPS_userguide.pdf
+* `doc/PDF/SPH_LAMMPS_userguide.pdf <PDF/SPH_LAMMPS_userguide.pdf>`_
 * examples/PACKAGES/sph
 * https://www.lammps.org/movies.html#sph
 
diff --git a/doc/src/Run_options.rst b/doc/src/Run_options.rst
index ceae464a59..f3c7973197 100644
--- a/doc/src/Run_options.rst
+++ b/doc/src/Run_options.rst
@@ -14,6 +14,7 @@ letter abbreviation can be used:
 * :ref:`-m or -mpicolor <mpicolor>`
 * :ref:`-c or -cite <cite>`
 * :ref:`-nc or -nocite <nocite>`
+* :ref:`-nb or -nonbuf <nonbuf>`
 * :ref:`-pk or -package <package>`
 * :ref:`-p or -partition <partition>`
 * :ref:`-pl or -plog <plog>`
@@ -257,6 +258,24 @@ Disable generating a citation reminder (see above) at all.
 
 ----------
 
+.. _nonbuf:
+
+**-nonbuf**
+
+Turn off buffering for screen and logfile output.  For performance
+reasons, output to the screen and logfile is usually buffered, i.e.
+output is only written to a file if its buffer - typically 4096 bytes -
+has been filled.  When LAMMPS crashes for some reason, however, that can
+mean that there is important output missing.  With this flag the
+buffering can be turned off (only for screen and logfile output) and any
+output will be committed immediately.  Note that when running in
+parallel with MPI, the screen output may still be buffered by the MPI
+library and this cannot be changed by LAMMPS.  This flag should only be
+used for debugging and not for production simulations as the performance
+impact can be significant, especially for large parallel runs.
+
+----------
+
 .. _package:
 
 **-package style args ....**
@@ -476,7 +495,7 @@ run:
    write_dump group-ID dumpstyle dumpfile arg1 arg2 ...
 
 Note that the specified restartfile and dumpfile names may contain
-wild-card characters ("\*","%") as explained on the
+wild-card characters ("\*" or "%") as explained on the
 :doc:`read_restart <read_restart>` and :doc:`write_dump <write_dump>` doc
 pages.  The use of "%" means that a parallel restart file and/or
 parallel dump file can be read and/or written.  Note that a filename
diff --git a/doc/src/Speed_intel.rst b/doc/src/Speed_intel.rst
index 6526f836b2..2b53af8698 100644
--- a/doc/src/Speed_intel.rst
+++ b/doc/src/Speed_intel.rst
@@ -536,6 +536,6 @@ supported.
 References
 """"""""""
 
-* Brown, W.M., Carrillo, J.-M.Y., Mishra, B., Gavhane, N., Thakkar, F.M., De Kraker, A.R., Yamada, M., Ang, J.A., Plimpton, S.J., "Optimizing Classical Molecular Dynamics in LAMMPS," in Intel Xeon Phi Processor High Performance Programming: Knights Landing Edition, J. Jeffers, J. Reinders, A. Sodani, Eds. Morgan Kaufmann.
+* Brown, W.M., Carrillo, J.-M.Y., Mishra, B., Gavhane, N., Thakkar, F.M., De Kraker, A.R., Yamada, M., Ang, J.A., Plimpton, S.J., "Optimizing Classical Molecular Dynamics in LAMMPS", in Intel Xeon Phi Processor High Performance Programming: Knights Landing Edition, J. Jeffers, J. Reinders, A. Sodani, Eds. Morgan Kaufmann.
 * Brown, W. M., Semin, A., Hebenstreit, M., Khvostov, S., Raman, K., Plimpton, S.J. `Increasing Molecular Dynamics Simulation Rates with an 8-Fold Increase in Electrical Power Efficiency. <http://dl.acm.org/citation.cfm?id=3014915>`_ 2016 High Performance Computing, Networking, Storage and Analysis, SC16: International Conference (pp. 82-95).
 * Brown, W.M., Carrillo, J.-M.Y., Gavhane, N., Thakkar, F.M., Plimpton, S.J. Optimizing Legacy Molecular Dynamics Software with Directive-Based Offload. Computer Physics Communications. 2015. 195: p. 95-101.
diff --git a/doc/src/accel_styles.rst b/doc/src/accel_styles.rst
index 228953335c..11c127794f 100644
--- a/doc/src/accel_styles.rst
+++ b/doc/src/accel_styles.rst
@@ -6,7 +6,7 @@ page.  The accelerated styles take the same arguments and should
 produce the same results, except for round-off and precision issues.
 
 These accelerated styles are part of the GPU, INTEL, KOKKOS,
-OPENMP and OPT packages, respectively.  They are only enabled if
+OPENMP, and OPT packages, respectively.  They are only enabled if
 LAMMPS was built with those packages.  See the :doc:`Build package <Build_package>` page for more info.
 
 You can specify the accelerated styles explicitly in your input script
diff --git a/doc/src/angle_coeff.rst b/doc/src/angle_coeff.rst
index 07048c1432..a9d7d0395b 100644
--- a/doc/src/angle_coeff.rst
+++ b/doc/src/angle_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    angle_coeff N args
 
-* N = angle type (see asterisk form below)
+* N = numeric angle type (see asterisk form below), or type label
 * args = coefficients for one or more angle types
 
 Examples
@@ -22,6 +22,9 @@ Examples
    angle_coeff * 5.0
    angle_coeff 2*10 5.0
 
+   labelmap angle 1 hydroxyl
+   angle_coeff hydroxyl 300.0 107.0
+
 Description
 """""""""""
 
@@ -30,18 +33,24 @@ The number and meaning of the coefficients depends on the angle style.
 Angle coefficients can also be set in the data file read by the
 :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple angle types.  This takes the
-form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of angle types,
-then an asterisk with no numeric values means all types from 1 to N.  A
-leading asterisk means all types from 1 to n (inclusive).  A trailing
-asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
+:math:`N` can be specified in one of two ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be a
+type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command.
 
-Note that using an :doc:`angle_coeff <angle_coeff>` command can override a previous setting
-for the same angle type.  For example, these commands set the coeffs
-for all angle types, then overwrite the coeffs for just angle type 2:
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple angle types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n".  If :math:`N` is the number of angle types,
+then an asterisk with no numeric values means all types from 1 to
+:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).
+A trailing asterisk means all types from n to :math:`N` (inclusive).  A
+middle asterisk means all types from m to n (inclusive).
+
+Note that using an :doc:`angle_coeff <angle_coeff>` command can
+override a previous setting for the same angle type.  For example,
+these commands set the coeffs for all angle types, then overwrite the
+coeffs for just angle type 2:
 
 .. code-block:: LAMMPS
 
@@ -49,11 +58,11 @@ for all angle types, then overwrite the coeffs for just angle type 2:
    angle_coeff 2 50.0 107.0
 
 A line in a data file that specifies angle coefficients uses the exact
-same format as the arguments of the :doc:`angle_coeff <angle_coeff>` command in an input
-script, except that wild-card asterisks should not be used since
-coefficients for all N types must be listed in the file.  For example,
-under the "Angle Coeffs" section of a data file, the line that
-corresponds to the first example above would be listed as
+same format as the arguments of the :doc:`angle_coeff <angle_coeff>`
+command in an input script, except that wild-card asterisks should not
+be used since coefficients for all :math:`N` types must be listed in the
+file.  For example, under the "Angle Coeffs" section of a data file, the
+line that corresponds to the first example above would be listed as
 
 .. parsed-literal::
 
@@ -61,15 +70,14 @@ corresponds to the first example above would be listed as
 
 The :doc:`angle_style class2 <angle_class2>` is an exception to this
 rule, in that an additional argument is used in the input script to
-allow specification of the cross-term coefficients.   See its
-doc page for details.
+allow specification of the cross-term coefficients.  See its doc page
+for details.
 
 ----------
 
 The list of all angle styles defined in LAMMPS is given on the
 :doc:`angle_style <angle_style>` doc page.  They are also listed in more
-compact form on the :ref:`Commands angle <angle>` doc
-page.
+compact form on the :ref:`Commands angle <angle>` doc page.
 
 On either of those pages, click on the style to display the formula it
 computes and its coefficients as specified by the associated
diff --git a/doc/src/angle_mesocnt.rst b/doc/src/angle_mesocnt.rst
new file mode 100644
index 0000000000..94383929f8
--- /dev/null
+++ b/doc/src/angle_mesocnt.rst
@@ -0,0 +1,146 @@
+.. index:: angle_style mesocnt
+
+angle_style mesocnt command
+===========================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   angle_style mesocnt
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   angle_style mesocnt
+   angle_coeff 1 buckling C 10 10 20.0
+   angle_coeff 4 harmonic C 8 4 10.0
+   angle_coeff 2 buckling custom 400.0 50.0 5.0
+   angle_coeff 1 harmonic custom 300.0
+
+Description
+"""""""""""
+
+.. versionadded:: TBD
+
+The *mesocnt* angle style uses the potential
+
+.. math::
+
+   E = K_\text{H} \Delta \theta^2, \qquad |\Delta \theta| < \Delta
+   \theta_\text{B} \\
+   E = K_\text{H} \Delta \theta_\text{B}^2 +
+   K_\text{B} (\Delta \theta - \Delta \theta_\text{B}), \qquad |\Delta
+   \theta| \geq \Delta \theta_\text{B}
+
+where :math:`\Delta \theta = \theta - \pi` is the bending angle of the
+nanotube, :math:`K_\text{H}` and :math:`K_\text{B}` are prefactors for
+the harmonic and linear regime respectively and :math:`\Delta
+\theta_\text{B}` is the buckling angle. Note that the usual 1/2 factor
+for the harmonic potential is included in :math:`K_\text{H}`.
+
+The style implements parameterization presets of :math:`K_\text{H}`,
+:math:`K_\text{B}` and :math:`\Delta \theta_\text{B}` for mesoscopic
+simulations of carbon nanotubes based on the atomistic simulations of
+:ref:`(Srivastava) <Srivastava_2>` and buckling considerations of
+:ref:`(Zhigilei) <Zhigilei1_1>`.
+
+The following coefficients must be defined for each angle type via the
+:doc:`angle_coeff <angle_coeff>` command as in the examples above, or
+in the data file or restart files read by the :doc:`read_data
+<read_data>` or :doc:`read_restart <read_restart>` commands:
+
+* mode = *buckling* or *harmonic*
+* preset = *C* or *custom*
+* additional parameters depending on preset
+
+If mode *harmonic* is chosen, the potential is simply harmonic and
+does not switch to the linear term when the buckling angle is
+reached. In *buckling* mode, the full piecewise potential is used.
+
+Preset *C* is for carbon nanotubes, and the additional parameters are:
+
+* chiral index :math:`n` (unitless)
+* chiral index :math:`m` (unitless)
+* :math:`r_0` (distance)
+
+Here, :math:`r_0` is the equilibrium distance of the bonds included in
+the angle, see :doc:`bond_style mesocnt <bond_mesocnt>`.
+
+In harmonic mode with preset *custom*, the additional parameter is:
+
+* :math:`K_\text{H}` (energy)
+
+Hence, this setting is simply a wrapper for :doc:`bond_style harmonic
+<bond_harmonic>` with an equilibrium angle of 180 degrees.
+
+In harmonic mode with preset *custom*, the additional parameters are:
+
+* :math:`K_\text{H}` (energy)
+* :math:`K_\text{B}` (energy)
+* :math:`\Delta \theta_\text{B}` (degrees)
+
+:math:`\Delta \theta_\text{B}` is specified in degrees, but LAMMPS
+converts it to radians internally; hence :math:`K_\text{H}` is
+effectively energy per radian\^2 and :math:`K_\text{B}` is energy per
+radian.
+
+----------
+
+In *buckling* mode, this angle style adds the *buckled* property to
+all atoms in the simulation, which is an integer flag indicating
+whether the bending angle at a given atom has exceeded :math:`\Delta
+\theta_\text{B}`. It can be accessed as an atomic variable, e.g. for
+custom dump commands, as *i_buckled*.
+
+.. note::
+
+   If the initial state of the simulation contains buckled nanotubes
+   and :doc:`pair_style mesocnt <pair_mesocnt>` is used, the
+   *i_buckled* atomic variable needs to be initialized before the
+   pair_style is defined by doing a *run 0* command straight after the
+   angle_style command. See below for an example.
+
+If CNTs are already buckled at the start of the simulation, this
+script will correctly initialize *i_buckled*:
+
+.. code-block:: LAMMPS
+
+   angle_style mesocnt
+   angle_coeff 1 buckling C 10 10 20.0
+
+   run 0
+
+   pair_style mesocnt 60.0
+   pair_coeff * * C_10_10.mesocnt 1
+
+Restrictions
+""""""""""""
+
+This angle style can only be used if LAMMPS was built with the
+MOLECULE and MESONT packages.  See the :doc:`Build package
+<Build_package>` doc page for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`angle_coeff <angle_coeff>`
+
+Default
+"""""""
+
+none
+
+----------
+
+.. _Srivastava_2:
+
+**(Srivastava)** Zhigilei, Wei, Srivastava, Phys. Rev. B 71, 165417
+(2005).
+
+.. _Zhigilei1_1:
+
+**(Zhigilei)** Volkov and Zhigilei, ACS Nano 4, 6187 (2010).
diff --git a/doc/src/angle_style.rst b/doc/src/angle_style.rst
index e745524add..024481ce68 100644
--- a/doc/src/angle_style.rst
+++ b/doc/src/angle_style.rst
@@ -10,7 +10,7 @@ Syntax
 
    angle_style style
 
-* style = *none* or *hybrid* or *charmm* or *class2* or *cosine* or         *cosine/squared* or *harmonic*
+* style = *none* or *zero* or *hybrid* or *amoeba* or *charmm* or *class2* or *class2/p6* or *cosine* or *cosine/buck6d* or *cosine/delta* or *cosine/periodic* or *cosine/shift* or *cosine/shift/exp* or *cosine/squared* or *cross* or *dipole* or *fourier* or *fourier/simple* or *gaussian* or *harmonic* or *mm3* or *quartic* or *spica* or *table*
 
 Examples
 """"""""
@@ -90,6 +90,7 @@ of (g,i,k,o,t) to indicate which accelerated styles exist.
 * :doc:`fourier/simple <angle_fourier_simple>` - angle with a single cosine term
 * :doc:`gaussian <angle_gaussian>` - multi-centered Gaussian-based angle potential
 * :doc:`harmonic <angle_harmonic>` - harmonic angle
+* :doc:`mesocnt <angle_mesocnt>` - piecewise harmonic and linear angle for bending-buckling of nanotubes
 * :doc:`mm3 <angle_mm3>` - anharmonic angle
 * :doc:`quartic <angle_quartic>` - angle with cubic and quartic terms
 * :doc:`spica <angle_spica>` - harmonic angle with repulsive SPICA pair style between 1-3 atoms
diff --git a/doc/src/angle_zero.rst b/doc/src/angle_zero.rst
index a0d5a02e1e..c87f686bcb 100644
--- a/doc/src/angle_zero.rst
+++ b/doc/src/angle_zero.rst
@@ -8,7 +8,10 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   angle_style zero *nocoeff*
+   angle_style zero keyword
+
+* zero or more keywords may be appended
+* keyword = *nocoeff*
 
 Examples
 """"""""
diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst
index 74ae16820c..b753fdbe5f 100644
--- a/doc/src/atom_style.rst
+++ b/doc/src/atom_style.rst
@@ -10,7 +10,7 @@ Syntax
 
    atom_style style args
 
-* style = *amoeba* or *angle* or *atomic* or *body* or *bond* or *charge* or *dipole* or *dpd* or *edpd* or *electron* or *ellipsoid* or *full* or *line* or *mdpd* or *molecular* or *oxdna* or *peri* or *smd* or *sph* or *sphere* or or *bpm/sphere* or *spin* or *tdpd* or *tri* or *template* 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::
 
diff --git a/doc/src/balance.rst b/doc/src/balance.rst
index 1d24e467d8..4873fc35c9 100644
--- a/doc/src/balance.rst
+++ b/doc/src/balance.rst
@@ -6,7 +6,7 @@ balance command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    balance thresh style args ... keyword args ...
 
diff --git a/doc/src/bond_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/bond_coeff.rst b/doc/src/bond_coeff.rst
index 84a949a018..f5b7f01e38 100644
--- a/doc/src/bond_coeff.rst
+++ b/doc/src/bond_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    bond_coeff N args
 
-* N = bond type (see asterisk form below)
+* N = numeric bond type (see asterisk form below), or type label
 * args = coefficients for one or more bond types
 
 Examples
@@ -21,7 +21,10 @@ Examples
    bond_coeff 5 80.0 1.2
    bond_coeff * 30.0 1.5 1.0 1.0
    bond_coeff 1*4 30.0 1.5 1.0 1.0
-   bond_coeff 1 harmonic 200.0 1.0
+   bond_coeff 1 harmonic 200.0 1.0 (for bond_style hybrid)
+
+   labelmap bond 5 carbonyl
+   bond_coeff carbonyl 80.0 1.2
 
 Description
 """""""""""
@@ -31,14 +34,19 @@ The number and meaning of the coefficients depends on the bond style.
 Bond coefficients can also be set in the data file read by the
 :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple bond types.  This takes the
-form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of bond types,
-then an asterisk with no numeric values means all types from 1 to N.  A
+:math:`N` can be specified in one of several ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be a
+type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command.
+
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple bond types.  This takes the form "\*" or "\*n"
+or "n\*" or "m\*n".  If :math:`N` is the number of bond types, then an
+asterisk with no numeric values means all types from 1 to :math:`N`.  A
 leading asterisk means all types from 1 to n (inclusive).  A trailing
-asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
+asterisk means all types from n to :math:`N` (inclusive).  A middle
+asterisk means all types from m to n (inclusive).
 
 Note that using a bond_coeff command can override a previous setting
 for the same bond type.  For example, these commands set the coeffs
@@ -52,8 +60,8 @@ for all bond types, then overwrite the coeffs for just bond type 2:
 A line in a data file that specifies bond coefficients uses the exact
 same format as the arguments of the bond_coeff command in an input
 script, except that wild-card asterisks should not be used since
-coefficients for all N types must be listed in the file.  For example,
-under the "Bond Coeffs" section of a data file, the line that
+coefficients for all :math:`N` types must be listed in the file.  For
+example, under the "Bond Coeffs" section of a data file, the line that
 corresponds to the first example above would be listed as
 
 .. parsed-literal::
diff --git a/doc/src/bond_mesocnt.rst b/doc/src/bond_mesocnt.rst
new file mode 100644
index 0000000000..4631519440
--- /dev/null
+++ b/doc/src/bond_mesocnt.rst
@@ -0,0 +1,84 @@
+.. index:: bond_style mesocnt
+
+bond_style mesocnt command
+===========================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   bond_style mesocnt
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   bond_style mesocnt
+   bond_coeff 1 C 10 10 20.0
+   bond_coeff 4 custom 800.0 10.0
+
+Description
+"""""""""""
+
+.. versionadded:: TBD
+
+The *mesocnt* bond style is a wrapper for the :doc:`harmonic
+<bond_harmonic>` style, and uses the potential
+
+.. math::
+
+   E = K (r - r_0)^2
+
+where :math:`r_0` is the equilibrium bond distance.  Note that the
+usual 1/2 factor is included in :math:`K`.  The style implements
+parameterization presets of :math:`K` for mesoscopic simulations of
+carbon nanotubes based on the atomistic simulations of
+:ref:`(Srivastava) <Srivastava_1>`.
+
+Other presets can be readily implemented in the future.
+
+The following coefficients must be defined for each bond type via the
+:doc:`bond_coeff <bond_coeff>` command as in the example above, or in
+the data file or restart files read by the :doc:`read_data
+<read_data>` or :doc:`read_restart <read_restart>` commands:
+
+* preset = *C* or *custom*
+* additional parameters depending on preset
+
+Preset *C* is for carbon nanotubes, and the additional parameters are:
+
+* chiral index :math:`n` (unitless)
+* chiral index :math:`m` (unitless)
+* :math:`r_0` (distance)
+
+Preset *custom* is simply a direct wrapper for the :doc:`harmonic
+<bond_harmonic>` style, and the additional parameters are:
+
+* :math:`K` (energy/distance\^2)
+* :math:`r_0` (distance)
+
+Restrictions
+""""""""""""
+
+This bond style can only be used if LAMMPS was built with the MOLECULE
+and MESONT packages.  See the :doc:`Build package <Build_package>`
+page for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`bond_coeff <bond_coeff>`, :doc:`delete_bonds <delete_bonds>`
+
+Default
+"""""""
+
+none
+
+----------
+
+.. _Srivastava_1:
+
+**(Srivastava)** Zhigilei, Wei and Srivastava, Phys. Rev. B 71, 165417
+(2005).
diff --git a/doc/src/bond_style.rst b/doc/src/bond_style.rst
index 95ba1572c1..9197e6c4eb 100644
--- a/doc/src/bond_style.rst
+++ b/doc/src/bond_style.rst
@@ -10,7 +10,7 @@ Syntax
 
    bond_style style args
 
-* style = *none* or *hybrid* or *class2* or *fene* or *fene/expand* or         *harmonic* or *morse* or *nonlinear* or *quartic*
+* style = *none* or *zero* or *hybrid* or *bpm/rotational* or *bpm/spring* or *class2* or *fene* or *fene/expand* or *fene/nm* or *gaussian* or *gromos* or *harmonic* or *harmonic/shift* or *harmonic/shift/cut* or *morse* or *nonlinear* or *oxdna/fene* or *oxdena2/fene* or *oxrna2/fene* or *quartic* or *special* or *table*
 
 * args = none for any style except *hybrid*
 
@@ -95,6 +95,7 @@ accelerated styles exist.
 * :doc:`harmonic <bond_harmonic>` - harmonic bond
 * :doc:`harmonic/shift <bond_harmonic_shift>` - shifted harmonic bond
 * :doc:`harmonic/shift/cut <bond_harmonic_shift_cut>` - shifted harmonic bond with a cutoff
+* :doc:`mesocnt <bond_mesocnt>` - Harmonic bond wrapper with parameterization presets for nanotubes
 * :doc:`mm3 <bond_mm3>` - MM3 anharmonic bond
 * :doc:`morse <bond_morse>` - Morse bond
 * :doc:`nonlinear <bond_nonlinear>` - nonlinear bond
diff --git a/doc/src/bond_zero.rst b/doc/src/bond_zero.rst
index bcbbe8a014..cd18e857ef 100644
--- a/doc/src/bond_zero.rst
+++ b/doc/src/bond_zero.rst
@@ -8,7 +8,10 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   bond_style zero [nocoeff]
+   bond_style zero keyword
+
+* zero or more keywords may be appended
+* keyword = *nocoeff*
 
 Examples
 """"""""
diff --git a/doc/src/boundary.rst b/doc/src/boundary.rst
index d6458e7c39..3af0e2fa43 100644
--- a/doc/src/boundary.rst
+++ b/doc/src/boundary.rst
@@ -6,7 +6,7 @@ boundary command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    boundary x y z
 
diff --git a/doc/src/box.rst b/doc/src/box.rst
index b9c586b6f7..096a171249 100644
--- a/doc/src/box.rst
+++ b/doc/src/box.rst
@@ -6,7 +6,7 @@ box command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    box keyword value ...
 
diff --git a/doc/src/clear.rst b/doc/src/clear.rst
index e9664a6112..a8d224a5c9 100644
--- a/doc/src/clear.rst
+++ b/doc/src/clear.rst
@@ -6,18 +6,18 @@ clear command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    clear
 
 Examples
 """"""""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
-   (commands for 1st simulation)
+   # (commands for 1st simulation)
    clear
-   (commands for 2nd simulation)
+   # (commands for 2nd simulation)
 
 Description
 """""""""""
diff --git a/doc/src/comm_modify.rst b/doc/src/comm_modify.rst
index 914509b14d..d0526b792b 100644
--- a/doc/src/comm_modify.rst
+++ b/doc/src/comm_modify.rst
@@ -10,8 +10,8 @@ Syntax
 
    comm_modify keyword value ...
 
-* zero or more keyword/value pairs may be appended
-* keyword = *mode* or *cutoff* or *cutoff/multi* or *multi/reduce* or *group* or *vel*
+* one or more keyword/value pairs may be appended
+* keyword = *mode* or *cutoff* or *cutoff/multi* or *group* or *reduce/multi* or *vel*
 
   .. parsed-literal::
 
diff --git a/doc/src/commands_list.rst b/doc/src/commands_list.rst
index fdfb6d1d59..ee032bfd9e 100644
--- a/doc/src/commands_list.rst
+++ b/doc/src/commands_list.rst
@@ -56,6 +56,7 @@ Commands
    kspace_modify
    kspace_style
    label
+   labelmap
    lattice
    log
    mass
diff --git a/doc/src/compute.rst b/doc/src/compute.rst
index 508c440e78..7d1e423e93 100644
--- a/doc/src/compute.rst
+++ b/doc/src/compute.rst
@@ -6,7 +6,7 @@ compute command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID style args
 
@@ -33,8 +33,8 @@ they are calculated from information about atoms on the current
 timestep or iteration, though a compute may internally store some
 information about a previous state of the system.  Defining a compute
 does not perform a computation.  Instead computes are invoked by other
-LAMMPS commands as needed, e.g. to calculate a temperature needed for
-a thermostat fix or to generate thermodynamic or dump file output.
+LAMMPS commands as needed (e.g., to calculate a temperature needed for
+a thermostat fix or to generate thermodynamic or dump file output).
 See the :doc:`Howto output <Howto_output>` page for a summary of
 various LAMMPS output options, many of which involve computes.
 
@@ -45,15 +45,15 @@ underscores.
 
 Computes calculate one of three styles of quantities: global,
 per-atom, or local.  A global quantity is one or more system-wide
-values, e.g. the temperature of the system.  A per-atom quantity is
-one or more values per atom, e.g. the kinetic energy of each atom.
+values (e.g., the temperature of the system).  A per-atom quantity is
+one or more values per atom (e.g., the kinetic energy of each atom).
 Per-atom values are set to 0.0 for atoms not in the specified compute
 group.  Local quantities are calculated by each processor based on the
-atoms it owns, but there may be zero or more per atom, e.g. a list of
-bond distances.  Computes that produce per-atom quantities have the
-word "atom" in their style, e.g. *ke/atom*\ .  Computes that produce
-local quantities have the word "local" in their style,
-e.g. *bond/local*\ .  Styles with neither "atom" or "local" in their
+atoms it owns, but there may be zero or more per atom (e.g., a list of
+bond distances).  Computes that produce per-atom quantities have the
+word "atom" in their style (e.g., *ke/atom*\ ).  Computes that produce
+local quantities have the word "local" in their style
+(e.g., *bond/local*\ ).  Styles with neither "atom" or "local" in their
 style produce global quantities.
 
 Note that a single compute can produce either global or per-atom or
@@ -64,8 +64,8 @@ compute page will explain.
 Global, per-atom, and local quantities each come in three kinds: a
 single scalar value, a vector of values, or a 2d array of values.  The
 doc page for each compute describes the style and kind of values it
-produces, e.g. a per-atom vector.  Some computes produce more than one
-kind of a single style, e.g. a global scalar and a global vector.
+produces (e.g., a per-atom vector).  Some computes produce more than one
+kind of a single style (e.g., a global scalar and a global vector).
 
 When a compute quantity is accessed, as in many of the output commands
 discussed below, it can be referenced via the following bracket
@@ -80,14 +80,14 @@ notation, where ID is the ID of the compute:
 +-------------+--------------------------------------------+
 
 In other words, using one bracket reduces the dimension of the
-quantity once (vector -> scalar, array -> vector).  Using two brackets
-reduces the dimension twice (array -> scalar).  Thus a command that
-uses scalar compute values as input can also process elements of a
+quantity once (vector :math:`\to` scalar, array :math:`\to` vector).  Using two
+brackets reduces the dimension twice (array :math:`\to` scalar).  Thus a
+command that uses scalar compute values as input can also process elements of a
 vector or array.
 
 Note that commands and :doc:`variables <variable>` which use compute
-quantities typically do not allow for all kinds, e.g. a command may
-require a vector of values, not a scalar.  This means there is no
+quantities typically do not allow for all kinds (e.g., a command may
+require a vector of values, not a scalar).  This means there is no
 ambiguity about referring to a compute quantity as c_ID even if it
 produces, for example, both a scalar and vector.  The doc pages for
 various commands explain the details.
@@ -111,14 +111,14 @@ ways:
 
 The results of computes that calculate global quantities can be either
 "intensive" or "extensive" values.  Intensive means the value is
-independent of the number of atoms in the simulation,
-e.g. temperature.  Extensive means the value scales with the number of
-atoms in the simulation, e.g. total rotational kinetic energy.
+independent of the number of atoms in the simulation
+(e.g., temperature).  Extensive means the value scales with the number of
+atoms in the simulation (e.g., total rotational kinetic energy).
 :doc:`Thermodynamic output <thermo_style>` will normalize extensive
 values by the number of atoms in the system, depending on the
 "thermo_modify norm" setting.  It will not normalize intensive values.
-If a compute value is accessed in another way, e.g. by a
-:doc:`variable <variable>`, you may want to know whether it is an
+If a compute value is accessed in another way (e.g., by a
+:doc:`variable <variable>`), you may want to know whether it is an
 intensive or extensive value.  See the page for individual
 computes for further info.
 
@@ -187,8 +187,8 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`cluster/atom <compute_cluster_atom>` - cluster ID for each atom
 * :doc:`cna/atom <compute_cna_atom>` - common neighbor analysis (CNA) for each atom
 * :doc:`cnp/atom <compute_cnp_atom>` - common neighborhood parameter (CNP) for each atom
-* :doc:`com <compute_com>` - center-of-mass of group of atoms
-* :doc:`com/chunk <compute_com_chunk>` - center-of-mass for each chunk
+* :doc:`com <compute_com>` - center of mass of group of atoms
+* :doc:`com/chunk <compute_com_chunk>` - center of mass for each chunk
 * :doc:`contact/atom <compute_contact_atom>` - contact count for each spherical particle
 * :doc:`coord/atom <compute_coord_atom>` - coordination number for each atom
 * :doc:`damage/atom <compute_damage_atom>` - Peridynamic damage for each atom
@@ -198,10 +198,10 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`dipole <compute_dipole>` - dipole vector and total dipole
 * :doc:`dipole/chunk <compute_dipole_chunk>` - dipole vector and total dipole for each chunk
 * :doc:`displace/atom <compute_displace_atom>` - displacement of each atom
-* :doc:`dpd <compute_dpd>` -
-* :doc:`dpd/atom <compute_dpd_atom>` -
+* :doc:`dpd <compute_dpd>` - total values of internal conductive energy, internal mechanical energy, chemical energy, and harmonic average of internal temperature
+* :doc:`dpd/atom <compute_dpd_atom>` - per-particle values of internal conductive energy, internal mechanical energy, chemical energy, and internal temperature
 * :doc:`edpd/temp/atom <compute_edpd_temp_atom>` - per-atom temperature for each eDPD particle in a group
-* :doc:`efield/atom <compute_efield_atom>` -
+* :doc:`efield/atom <compute_efield_atom>` - electric field at each atom
 * :doc:`entropy/atom <compute_entropy_atom>` - pair entropy fingerprint of each atom
 * :doc:`erotate/asphere <compute_erotate_asphere>` - rotational energy of aspherical particles
 * :doc:`erotate/rigid <compute_erotate_rigid>` - rotational energy of rigid bodies
@@ -213,7 +213,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`fep/ta <compute_fep_ta>` - compute free energies for a test area perturbation
 * :doc:`force/tally <compute_tally>` - force between two groups of atoms via the tally callback mechanism
 * :doc:`fragment/atom <compute_cluster_atom>` - fragment ID for each atom
-* :doc:`global/atom <compute_global_atom>` -
+* :doc:`global/atom <compute_global_atom>` - assign global values to each atom from arrays of global values
 * :doc:`group/group <compute_group_group>` - energy/force between two groups of atoms
 * :doc:`gyration <compute_gyration>` - radius of gyration of group of atoms
 * :doc:`gyration/chunk <compute_gyration_chunk>` - radius of gyration for each chunk
@@ -232,7 +232,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`ke/atom/eff <compute_ke_atom_eff>` - per-atom translational and radial kinetic energy in the electron force field model
 * :doc:`ke/eff <compute_ke_eff>` - kinetic energy of a group of nuclei and electrons in the electron force field model
 * :doc:`ke/rigid <compute_ke_rigid>` - translational kinetic energy of rigid bodies
-* :doc:`mliap <compute_mliap>` - gradients of energy and forces w.r.t. model parameters and related quantities for training machine learning interatomic potentials
+* :doc:`mliap <compute_mliap>` - gradients of energy and forces with respect to model parameters and related quantities for training machine learning interatomic potentials
 * :doc:`momentum <compute_momentum>` - translational momentum
 * :doc:`msd <compute_msd>` - mean-squared displacement of group of atoms
 * :doc:`msd/chunk <compute_msd_chunk>` - mean-squared displacement for each chunk
@@ -254,35 +254,35 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`property/chunk <compute_property_chunk>` - extract various per-chunk attributes
 * :doc:`property/local <compute_property_local>` - convert local attributes to localvectors/arrays
 * :doc:`ptm/atom <compute_ptm_atom>` - determines the local lattice structure based on the Polyhedral Template Matching method
-* :doc:`rdf <compute_rdf>` - radial distribution function g(r) histogram of group of atoms
+* :doc:`rdf <compute_rdf>` - radial distribution function :math:`g(r)` histogram of group of atoms
 * :doc:`reduce <compute_reduce>` - combine per-atom quantities into a single global value
 * :doc:`reduce/chunk <compute_reduce_chunk>` - reduce per-atom quantities within each chunk
 * :doc:`reduce/region <compute_reduce>` - same as compute reduce, within a region
 * :doc:`rigid/local <compute_rigid_local>` - extract rigid body attributes
 * :doc:`saed <compute_saed>` - electron diffraction intensity on a mesh of reciprocal lattice nodes
 * :doc:`slice <compute_slice>` - extract values from global vector or array
-* :doc:`smd/contact/radius <compute_smd_contact_radius>` -
+* :doc:`smd/contact/radius <compute_smd_contact_radius>` - contact radius for Smooth Mach Dynamics
 * :doc:`smd/damage <compute_smd_damage>` - damage status of SPH particles in Smooth Mach Dynamics
-* :doc:`smd/hourglass/error <compute_smd_hourglass_error>` -
+* :doc:`smd/hourglass/error <compute_smd_hourglass_error>` - error associated with approximated relative separation in Smooth Mach Dynamics
 * :doc:`smd/internal/energy <compute_smd_internal_energy>` - per-particle enthalpy in Smooth Mach Dynamics
 * :doc:`smd/plastic/strain <compute_smd_plastic_strain>` - equivalent plastic strain per particle in Smooth Mach Dynamics
 * :doc:`smd/plastic/strain/rate <compute_smd_plastic_strain_rate>` - time rate of the equivalent plastic strain in Smooth Mach Dynamics
 * :doc:`smd/rho <compute_smd_rho>` - per-particle mass density in Smooth Mach Dynamics
 * :doc:`smd/tlsph/defgrad <compute_smd_tlsph_defgrad>` - deformation gradient in Smooth Mach Dynamics
 * :doc:`smd/tlsph/dt <compute_smd_tlsph_dt>` - CFL-stable time increment per particle in Smooth Mach Dynamics
-* :doc:`smd/tlsph/num/neighs <compute_smd_tlsph_num_neighs>` -
-* :doc:`smd/tlsph/shape <compute_smd_tlsph_shape>` -
-* :doc:`smd/tlsph/strain <compute_smd_tlsph_strain>` -
-* :doc:`smd/tlsph/strain/rate <compute_smd_tlsph_strain_rate>` -
+* :doc:`smd/tlsph/num/neighs <compute_smd_tlsph_num_neighs>` - number of particles inside the smoothing kernel radius for Smooth Mach Dynamics
+* :doc:`smd/tlsph/shape <compute_smd_tlsph_shape>` - current shape of the volume of a particle for Smooth Mach Dynamics
+* :doc:`smd/tlsph/strain <compute_smd_tlsph_strain>` - Green--Lagrange strain tensor for Smooth Mach Dynamics
+* :doc:`smd/tlsph/strain/rate <compute_smd_tlsph_strain_rate>` - rate of strain for Smooth Mach Dynamics
 * :doc:`smd/tlsph/stress <compute_smd_tlsph_stress>` - per-particle Cauchy stress tensor for SPH particles
-* :doc:`smd/triangle/vertices <compute_smd_triangle_vertices>` -
+* :doc:`smd/triangle/vertices <compute_smd_triangle_vertices>` - coordinates of vertices corresponding to the triangle elements of a mesh for Smooth Mach Dynamics
 * :doc:`smd/ulsph/effm <compute_smd_ulsph_effm>` - per-particle effective shear modulus
-* :doc:`smd/ulsph/num/neighs <compute_smd_ulsph_num_neighs>` -
-* :doc:`smd/ulsph/strain <compute_smd_ulsph_strain>` -
-* :doc:`smd/ulsph/strain/rate <compute_smd_ulsph_strain_rate>` -
+* :doc:`smd/ulsph/num/neighs <compute_smd_ulsph_num_neighs>` - number of neighbor particles inside the smoothing kernel radius for Smooth Mach Dynamics
+* :doc:`smd/ulsph/strain <compute_smd_ulsph_strain>` - logarithmic strain tensor for Smooth Mach Dynamics
+* :doc:`smd/ulsph/strain/rate <compute_smd_ulsph_strain_rate>` - logarithmic strain rate for Smooth Mach Dynamics
 * :doc:`smd/ulsph/stress <compute_smd_ulsph_stress>` - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics
 * :doc:`smd/vol <compute_smd_vol>` - per-particle volumes and their sum in Smooth Mach Dynamics
-* :doc:`snap <compute_sna_atom>` - gradients of SNAP energy and forces w.r.t. linear coefficients and related quantities for fitting SNAP potentials
+* :doc:`snap <compute_sna_atom>` - gradients of SNAP energy and forces with respect to linear coefficients and related quantities for fitting SNAP potentials
 * :doc:`sna/atom <compute_sna_atom>` - bispectrum components for each atom
 * :doc:`sna/grid <compute_sna_atom>` - global array of bispectrum components on a regular grid
 * :doc:`sna/grid/local <compute_sna_atom>` - local array of bispectrum components on a regular grid
@@ -308,7 +308,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`temp/cs <compute_temp_cs>` - temperature based on the center-of-mass velocity of atom pairs that are bonded to each other
 * :doc:`temp/deform <compute_temp_deform>` - temperature excluding box deformation velocity
 * :doc:`temp/deform/eff <compute_temp_deform_eff>` - temperature excluding box deformation velocity in the electron force field model
-* :doc:`temp/drude <compute_temp_drude>` - temperature of Core-Drude pairs
+* :doc:`temp/drude <compute_temp_drude>` - temperature of Core--Drude pairs
 * :doc:`temp/eff <compute_temp_eff>` - temperature of a group of nuclei and electrons in the electron force field model
 * :doc:`temp/partial <compute_temp_partial>` - temperature excluding one or more dimensions of velocity
 * :doc:`temp/profile <compute_temp_profile>` - temperature excluding a binned velocity profile
@@ -324,7 +324,7 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
 * :doc:`vcm/chunk <compute_vcm_chunk>` - velocity of center-of-mass for each chunk
 * :doc:`viscosity/cos <compute_viscosity_cos>` - velocity profile under cosine-shaped acceleration
 * :doc:`voronoi/atom <compute_voronoi_atom>` - Voronoi volume and neighbors for each atom
-* :doc:`xrd <compute_xrd>` - x-ray diffraction intensity on a mesh of reciprocal lattice nodes
+* :doc:`xrd <compute_xrd>` - X-ray diffraction intensity on a mesh of reciprocal lattice nodes
 
 Restrictions
 """"""""""""
@@ -333,7 +333,9 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`uncompute <uncompute>`, :doc:`compute_modify <compute_modify>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/time <fix_ave_time>`, :doc:`fix ave/histo <fix_ave_histo>`
+:doc:`uncompute <uncompute>`, :doc:`compute_modify <compute_modify>`,
+:doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/time <fix_ave_time>`,
+:doc:`fix ave/histo <fix_ave_histo>`
 
 Default
 """""""
diff --git a/doc/src/compute_ackland_atom.rst b/doc/src/compute_ackland_atom.rst
index 0dc6630980..33644b6d7e 100644
--- a/doc/src/compute_ackland_atom.rst
+++ b/doc/src/compute_ackland_atom.rst
@@ -6,7 +6,7 @@ compute ackland/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ackland/atom keyword/value
 
@@ -17,7 +17,7 @@ Syntax
 
   .. parsed-literal::
 
-       *legacy* yes/no = use (\ *yes*\ ) or do not use (\ *no*\ ) legacy ackland algorithm implementation
+       *legacy* args = *yes* or *no* = use (\ *yes*\ ) or do not use (\ *no*\ ) legacy Ackland algorithm implementation
 
 Examples
 """"""""
diff --git a/doc/src/compute_adf.rst b/doc/src/compute_adf.rst
index 31351a547c..6adc6cabf0 100644
--- a/doc/src/compute_adf.rst
+++ b/doc/src/compute_adf.rst
@@ -6,7 +6,7 @@ compute adf command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID adf Nbin itype1 jtype1 ktype1 Rjinner1 Rjouter1 Rkinner1 Rkouter1 ...
 
@@ -16,10 +16,10 @@ Syntax
 * itypeN = central atom type for Nth ADF histogram (see asterisk form below)
 * jtypeN = J atom type for Nth ADF histogram (see asterisk form below)
 * ktypeN = K atom type for Nth ADF histogram (see asterisk form below)
-* RjinnerN =  inner radius of J atom shell for Nth ADF histogram (distance units)
-* RjouterN =  outer radius of J atom shell for Nth ADF histogram (distance units)
+* RjinnerN = inner radius of J atom shell for Nth ADF histogram (distance units)
+* RjouterN = outer radius of J atom shell for Nth ADF histogram (distance units)
 * RkinnerN = inner radius of K atom shell for Nth ADF histogram (distance units)
-* RkouterN =  outer radius of K atom shell for Nth ADF histogram (distance units)
+* RkouterN = outer radius of K atom shell for Nth ADF histogram (distance units)
 * zero or one keyword/value pairs may be appended
 * keyword = *ordinate*
 
@@ -177,8 +177,8 @@ Output info
 """""""""""
 
 This compute calculates a global array with the number of rows =
-*Nbins*, and the number of columns = 1 + 2\*Ntriples, where Ntriples is the
-number of I,J,K triples specified.  The first column has the bin
+*Nbins* and the number of columns = :math:`1 + 2 \times` *Ntriples*, where *Ntriples*
+is the number of I,J,K triples specified.  The first column has the bin
 coordinate (angle-related ordinate at midpoint of bin). Each subsequent column has
 the two ADF values for a specific set of (\ *itypeN*,\ *jtypeN*,\ *ktypeN*\ )
 interactions, as described above.  These values can be used
@@ -192,10 +192,10 @@ The first column of array values is the angle-related ordinate, either
 the angle in degrees or radians, or the cosine of the angle.  Each
 subsequent pair of columns gives the first and second kinds of ADF
 for a specific set of (\ *itypeN*,\ *jtypeN*,\ *ktypeN*\ ). The values
-in the first ADF column are normalized numbers >= 0.0,
+in the first ADF column are normalized numbers :math:`\ge 0.0`,
 whose integral w.r.t. the ordinate is 1,
 i.e. the first ADF is a normalized probability distribution.
-The values in the second ADF column are also numbers >= 0.0.
+The values in the second ADF column are also numbers :math:`\ge 0.0`.
 They are the cumulative density distribution of angles per atom.
 By definition, this ADF is monotonically increasing from zero to
 a maximum value equal to the average total number of
diff --git a/doc/src/compute_angle.rst b/doc/src/compute_angle.rst
index b4a7d9a060..ee08af24d8 100644
--- a/doc/src/compute_angle.rst
+++ b/doc/src/compute_angle.rst
@@ -6,7 +6,7 @@ compute angle command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID angle
 
@@ -35,12 +35,12 @@ the hybrid sub-styles.
 Output info
 """""""""""
 
-This compute calculates a global vector of length N where N is the number of
-sub_styles defined by the :doc:`angle_style hybrid <angle_style>` command,
-which can be accessed by indices 1-N.  These values can be used by any command
-that uses global scalar or vector values from a compute as input.  See the
-:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+This compute calculates a global vector of length *N*, where *N* is the number
+of sub_styles defined by the :doc:`angle_style hybrid <angle_style>` command,
+which can be accessed by indices 1 through *N*.  These values can be used by
+any command that uses global scalar or vector values from a compute as input.
+See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
+output options.
 
 The vector values are "extensive" and will be in energy
 :doc:`units <units>`.
diff --git a/doc/src/compute_angle_local.rst b/doc/src/compute_angle_local.rst
index 688bfbeecb..126dd309af 100644
--- a/doc/src/compute_angle_local.rst
+++ b/doc/src/compute_angle_local.rst
@@ -6,7 +6,7 @@ compute angle/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID angle/local value1 value2 ... keyword args ...
 
@@ -47,7 +47,7 @@ interactions.  The number of datums generated, aggregated across all
 processors, equals the number of angles in the system, modified by the
 group parameter as explained below.
 
-The value *theta* is the angle for the 3 atoms in the interaction.
+The value *theta* is the angle for the three atoms in the interaction.
 
 The value *eng* is the interaction energy for the angle.
 
@@ -65,8 +65,8 @@ Note that the value of theta for each angle which stored in the
 internal variable is in radians, not degrees.
 
 As an example, these commands can be added to the bench/in.rhodo
-script to compute the cosine and cosine\^2 of every angle in the system
-and output the statistics in various ways:
+script to compute the cosine and cosine-squared of every angle in the
+system and output the statistics in various ways:
 
 .. code-block:: LAMMPS
 
@@ -83,19 +83,20 @@ and output the statistics in various ways:
 
    fix 10 all ave/histo 10 10 100 -1 1 20 c_2[3] mode vector file tmp.histo
 
-The :doc:`dump local <dump>` command will output the energy, angle,
-cosine(angle), cosine\^2(angle) for every angle in the system.  The
-:doc:`thermo_style <thermo_style>` command will print the average of
-those quantities via the :doc:`compute reduce <compute_reduce>` command
-with thermo output.  And the :doc:`fix ave/histo <fix_ave_histo>`
-command will histogram the cosine(angle) values and write them to a
+The :doc:`dump local <dump>` command will output the potential energy
+(:math:`\phi`), the angle (:math:`\theta`), :math:`\cos(\theta`), and
+:math:`\cos^2(\theta)` for every angle :math:`\theta` in the system.
+The :doc:`thermo_style <thermo_style>` command will print the
+average of those quantities via the :doc:`compute reduce <compute_reduce>`
+command with thermo output.  And the :doc:`fix ave/histo <fix_ave_histo>`
+command will histogram the :math:`\cos(\theta)` values and write them to a
 file.
 
 ----------
 
 The local data stored by this command is generated by looping over all
 the atoms owned on a processor and their angles.  An angle will only
-be included if all 3 atoms in the angle are in the specified compute
+be included if all three atoms in the angle are in the specified compute
 group.  Any angles that have been broken (see the
 :doc:`angle_style <angle_style>` command) by setting their angle type to
 0 are not included.  Angles that have been turned off (see the :doc:`fix shake <fix_shake>` or :doc:`delete_bonds <delete_bonds>` commands) by
diff --git a/doc/src/compute_angmom_chunk.rst b/doc/src/compute_angmom_chunk.rst
index 10678c4e47..ba3ec526cf 100644
--- a/doc/src/compute_angmom_chunk.rst
+++ b/doc/src/compute_angmom_chunk.rst
@@ -6,7 +6,7 @@ compute angmom/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID angmom/chunk chunkID
 
@@ -72,8 +72,8 @@ Output info
 """""""""""
 
 This compute calculates a global array where the number of rows = the
-number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns =
-3 for the 3 xyz components of the angular momentum for each chunk.
+number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns = 3 for the three
+(*x*, *y*, *z*) components of the angular momentum for each chunk.
 These values can be accessed by any command that uses global array
 values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
diff --git a/doc/src/compute_ave_sphere_atom.rst b/doc/src/compute_ave_sphere_atom.rst
index 48dbf377cb..e5ed7e1437 100644
--- a/doc/src/compute_ave_sphere_atom.rst
+++ b/doc/src/compute_ave_sphere_atom.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *ave/sphere/atom/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ave/sphere/atom keyword values ...
 
@@ -37,13 +37,13 @@ Description
 
 Define a computation that calculates the local mass density and
 temperature for each atom based on its neighbors inside a spherical
-cutoff.  If an atom has M neighbors, then its local mass density is
-calculated as the sum of its mass and its M neighbor masses, divided
+cutoff.  If an atom has :math:`M` neighbors, then its local mass density is
+calculated as the sum of its mass and its :math:`M` neighbor masses, divided
 by the volume of the cutoff sphere (or circle in 2d).  The local
 temperature of the atom is calculated as the temperature of the
-collection of M+1 atoms, after subtracting the center-of-mass velocity
-of the M+1 atoms from each of the M+1 atom's velocities.  This is
-effectively the thermal velocity of the neighborhood of the central
+collection of :math:`M+1` atoms, after subtracting the center-of-mass velocity
+of the :math:`M+1` atoms from each of the :math:`M+1` atom's velocities.  This
+is effectively the thermal velocity of the neighborhood of the central
 atom, similar to :doc:`compute temp/com <compute_temp_com>`.
 
 The optional keyword *cutoff* defines the distance cutoff used when
diff --git a/doc/src/compute_basal_atom.rst b/doc/src/compute_basal_atom.rst
index 3a74379acb..b6391eb5b5 100644
--- a/doc/src/compute_basal_atom.rst
+++ b/doc/src/compute_basal_atom.rst
@@ -6,7 +6,7 @@ compute basal/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID basal/atom
 
@@ -47,12 +47,12 @@ in examples/PACKAGES/basal.
 Output info
 """""""""""
 
-This compute calculates a per-atom array with 3 columns, which can be
-accessed by indices 1-3 by any command that uses per-atom values from
+This compute calculates a per-atom array with three columns, which can be
+accessed by indices 1--3 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.
 
-The per-atom vector values are unitless since the 3 columns represent
+The per-atom vector values are unitless since the three columns represent
 components of a unit vector.
 
 Restrictions
diff --git a/doc/src/compute_body_local.rst b/doc/src/compute_body_local.rst
index 662838b08f..95c8b14330 100644
--- a/doc/src/compute_body_local.rst
+++ b/doc/src/compute_body_local.rst
@@ -6,7 +6,7 @@ compute body/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID body/local input1 input2 ...
 
@@ -33,7 +33,7 @@ Description
 """""""""""
 
 Define a computation that calculates properties of individual body
-sub-particles.  The number of datums generated, aggregated across all
+sub-particles.  The number of data generated, aggregated across all
 processors, equals the number of body sub-particles plus the number of
 non-body particles in the system, modified by the group parameter as
 explained below.  See the :doc:`Howto body <Howto_body>` page for
@@ -41,8 +41,8 @@ more details on using body particles.
 
 The local data stored by this command is generated by looping over all
 the atoms.  An atom will only be included if it is in the group.  If
-the atom is a body particle, then its N sub-particles will be looped
-over, and it will contribute N datums to the count of datums.  If it
+the atom is a body particle, then its :math:`N` sub-particles will be looped
+over, and it will contribute :math:`N` data to the count of data.  If it
 is not a body particle, it will contribute 1 datum.
 
 For both body particles and non-body particles, the *id* keyword
@@ -64,8 +64,8 @@ by the :doc:`atom_style body <atom_style>`, determines how many fields
 exist and what they are.  See the :doc:`Howto_body <Howto_body>` doc
 page for details of the different styles.
 
-Here is an example of how to output body information using the :doc:`dump local <dump>` command with this compute.  If fields 1,2,3 for the
-body sub-particles are x,y,z coordinates, then the dump file will be
+Here is an example of how to output body information using the :doc:`dump local <dump>` command with this compute.  If fields 1, 2, and 3 for the
+body sub-particles are (*x*, *y*, *z*) coordinates, then the dump file will be
 formatted similar to the output of a :doc:`dump atom or custom <dump>`
 command.
 
@@ -79,7 +79,7 @@ Output info
 
 This compute calculates a local vector or local array depending on the
 number of keywords.  The length of the vector or number of rows in the
-array is the number of datums as described above.  If a single keyword
+array is the number of data as described above.  If a single keyword
 is specified, a local vector is produced.  If two or more keywords are
 specified, a local array is produced where the number of columns = the
 number of keywords.  The vector or array can be accessed by any
diff --git a/doc/src/compute_bond.rst b/doc/src/compute_bond.rst
index ddca97420d..82caef8e93 100644
--- a/doc/src/compute_bond.rst
+++ b/doc/src/compute_bond.rst
@@ -6,7 +6,7 @@ compute bond command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID bond
 
@@ -35,10 +35,13 @@ or more of the hybrid sub-styles.
 Output info
 """""""""""
 
-This compute calculates a global vector of length N where N is the
-number of sub_styles defined by the :doc:`bond_style hybrid <bond_style>` command, which can be accessed by indices 1-N.
+This compute calculates a global vector of length :math:`N`, where :math:`N`
+is the number of sub_styles defined by the
+:doc:`bond_style hybrid <bond_style>` command,
+which can be accessed by indices 1 through :math:`N`.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The vector values are "extensive" and will be in energy
diff --git a/doc/src/compute_bond_local.rst b/doc/src/compute_bond_local.rst
index 24b0943484..ed779d986e 100644
--- a/doc/src/compute_bond_local.rst
+++ b/doc/src/compute_bond_local.rst
@@ -6,7 +6,7 @@ compute bond/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID bond/local value1 value2 ... keyword args ...
 
@@ -35,8 +35,8 @@ Syntax
 
 .. parsed-literal::
 
-     *set* args = dist name
-       dist = only currently allowed arg
+     *set* args = *dist* name
+       *dist* = only currently allowed arg
        name = name of variable to set with distance (dist)
 
 Examples
@@ -49,7 +49,7 @@ Examples
 
    compute 1 all bond/local dist fx fy fz
 
-   compute 1 all angle/local dist v_distsq set dist d
+   compute 1 all bond/local dist v_distsq set dist d
 
 Description
 """""""""""
@@ -82,32 +82,34 @@ relative to the center of mass (COM) velocity of the 2 atoms in the
 bond.
 
 The value *engvib* is the vibrational kinetic energy of the two atoms
-in the bond, which is simply 1/2 m1 v1\^2 + 1/2 m2 v2\^2, where v1 and
-v2 are the magnitude of the velocity of the 2 atoms along the bond
-direction, after the COM velocity has been subtracted from each.
-
-The value *engrot* is the rotational kinetic energy of the two atoms
-in the bond, which is simply 1/2 m1 v1\^2 + 1/2 m2 v2\^2, where v1 and
-v2 are the magnitude of the velocity of the 2 atoms perpendicular to
-the bond direction, after the COM velocity has been subtracted from
+in the bond, which is simply :math:`\frac12 m_1 v_1^2 + \frac12 m_2 v_2^2,`
+where :math:`v_1` and :math:`v_2` are the magnitude of the velocity of the two
+atoms along the bond direction, after the COM velocity has been subtracted from
 each.
 
-The value *engtrans* is the translational kinetic energy associated
-with the motion of the COM of the system itself, namely 1/2 (m1+m2)
-Vcm\^2 where Vcm = magnitude of the velocity of the COM.
+The value *engrot* is the rotational kinetic energy of the two atoms
+in the bond, which is simply :math:`\frac12 m_1 v_1^2 + \frac12 m_2 v_2^2,`
+where :math:`v_1` and :math:`v_2` are the magnitude of the velocity of the two
+atoms perpendicular to the bond direction, after the COM velocity has been
+subtracted from each.
 
-Note that these 3 kinetic energy terms are simply a partitioning of
-the summed kinetic energy of the 2 atoms themselves.  I.e. total KE =
-1/2 m1 v1\^2 + 1/2 m2 v2\^2 = engvib + engrot + engtrans, where v1,v2
-are the magnitude of the velocities of the 2 atoms, without any
-adjustment for the COM velocity.
+The value *engtrans* is the translational kinetic energy associated
+with the motion of the COM of the system itself, namely :math:`\frac12(m_1+m_2)
+V_{\mathrm{cm}}^2`, where `Vcm` = magnitude of the velocity of the COM.
+
+Note that these three kinetic energy terms are simply a partitioning of
+the summed kinetic energy of the two atoms themselves.  That is, the total
+kinetic energy is
+:math:`\frac12 m_1 v_1^2 + \frac12 m_2 v_2^2` = engvib + engrot + engtrans,
+where :math:`v_1` and :math:`v_2` are the magnitude of the velocities of the
+two atoms, without any adjustment for the COM velocity.
 
 The value *omega* is the magnitude of the angular velocity of the
 two atoms around their COM position.
 
 The value *velvib* is the magnitude of the relative velocity of the
 two atoms in the bond towards each other.  A negative value means the
-2 atoms are moving toward each other; a positive value means they are
+two atoms are moving toward each other; a positive value means they are
 moving apart.
 
 The value *v_name* can be used together with the *set* keyword to
@@ -121,7 +123,7 @@ directly.  The *set* keyword is used to identify the name of this
 other variable associated with theta.
 
 As an example, these commands can be added to the bench/in.rhodo
-script to compute the distance\^2 of every bond in the system and
+script to compute the length\ :math:`^2` of every bond in the system and
 output the statistics in various ways:
 
 .. code-block:: LAMMPS
@@ -138,12 +140,12 @@ output the statistics in various ways:
 
    fix 10 all ave/histo 10 10 100 0 6 20 c_2[3] mode vector file tmp.histo
 
-The :doc:`dump local <dump>` command will output the energy, distance,
-distance\^2 for every bond in the system.  The
+The :doc:`dump local <dump>` command will output the energy, length,
+and length\ :math:`^2` for every bond in the system.  The
 :doc:`thermo_style <thermo_style>` command will print the average of
 those quantities via the :doc:`compute reduce <compute_reduce>` command
-with thermo output.  And the :doc:`fix ave/histo <fix_ave_histo>`
-command will histogram the distance\^2 values and write them to a file.
+with thermo output, and the :doc:`fix ave/histo <fix_ave_histo>`
+command will histogram the length\ :math:`^2` values and write them to a file.
 
 ----------
 
diff --git a/doc/src/compute_born_matrix.rst b/doc/src/compute_born_matrix.rst
index 84d002a621..52bed6a357 100644
--- a/doc/src/compute_born_matrix.rst
+++ b/doc/src/compute_born_matrix.rst
@@ -6,20 +6,26 @@ compute born/matrix command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID born/matrix keyword value ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * born/matrix = style name of this compute command
-* zero or more keyword/value pairs may be appended
+* zero or more keywords or keyword/value pairs may be appended
 
   .. parsed-literal::
 
-     keyword = *numdiff*
+     keyword = *numdiff* or *pair* or *bond* or *angle* or *dihedral* or *improper*
        *numdiff* values = delta virial-ID
          delta = magnitude of strain (dimensionless)
          virial-ID = ID of pressure compute for virial (string)
+         (*numdiff* cannot be used with any other keyword)
+       *pair* = compute pair-wise contributions
+       *bond* = compute bonding contributions
+       *angle* = compute angle contributions
+       *dihedral* = compute dihedral contributions
+       *improper* = compute improper contributions
 
 Examples
 """"""""
@@ -33,9 +39,11 @@ 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
+:math:`\frac{\partial{}^2U}{\partial\varepsilon_{i}\partial\varepsilon_{j}},` the
+second derivatives of the potential energy :math:`U` with respect to the strain
 tensor :math:`\varepsilon` elements. These values are related to:
 
 .. math::
@@ -67,14 +75,14 @@ whose 21 independent elements are output in this order:
 
 .. math::
 
-    \begin{matrix}
+    \begin{bmatrix}
        C_{1}  & C_{7}   & C_{8}  & C_{9}  & C_{10} & C_{11} \\
        C_{7}  & C_{2}   & C_{12} & C_{13} & C_{14} & C_{15} \\
        \vdots & C_{12}  & C_{3}  & C_{16} & C_{17} & C_{18} \\
        \vdots & C_{13}  & C_{16} & C_{4}  & C_{19} & C_{20} \\
        \vdots & \vdots  & \vdots & C_{19} & C_{5}  & C_{21} \\
        \vdots & \vdots  & \vdots & \vdots & C_{21} & C_{6}
-    \end{matrix}
+    \end{bmatrix}
 
 in this matrix the indices of :math:`C_{k}` value are the corresponding element
 :math:`k` in the global vector output by this compute. Each term comes from the sum
@@ -167,7 +175,7 @@ requiring that it use the virial keyword e.g.
 **Output info:**
 
 This compute calculates a global vector with 21 values that are
-the second derivatives of the potential energy w.r.t. strain.
+the second derivatives of the potential energy with respect to strain.
 The values are in energy units.
 The values are ordered as explained above. These values can be used
 by any command that uses global values from a compute as input. See
@@ -186,7 +194,7 @@ the :doc:`Build package <Build_package>` page for more info.
 
 The Born term can be decomposed as a product of two terms. The first one is a
 general term which depends on the configuration. The second one is specific to
-every interaction composing your force field (non-bonded, bonds, angle...).
+every interaction composing your force field (non-bonded, bonds, angle, ...).
 Currently not all LAMMPS interaction styles implement the *born_matrix* method
 giving first and second order derivatives and LAMMPS will exit with an error if
 this compute is used with such interactions unless the *numdiff* option is
diff --git a/doc/src/compute_centro_atom.rst b/doc/src/compute_centro_atom.rst
index 3d32b75459..eab8793466 100644
--- a/doc/src/compute_centro_atom.rst
+++ b/doc/src/compute_centro_atom.rst
@@ -6,17 +6,17 @@ compute centro/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID centro/atom lattice keyword value ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
-  centro/atom = style name of this compute command
-  lattice = *fcc* or *bcc* or N = # of neighbors per atom to include
+* centro/atom = style name of this compute command
+* lattice = *fcc* or *bcc* or N = # of neighbors per atom to include
 * zero or more keyword/value pairs may be appended
 * keyword = *axes*
 
-.. parsed-literal::
+  .. parsed-literal::
 
      *axes* value = *no* or *yes*
        *no* = do not calculate 3 symmetry axes
@@ -83,12 +83,13 @@ atoms with smallest contributions to the centrosymmetry parameter,
 i.e. the two most symmetric pairs of atoms.  The third vector is
 normal to the first two by the right-hand rule.  All three vectors are
 normalized to unit length.  For FCC crystals, the first two vectors
-will lie along a <110> direction, while the third vector will lie
-along either a <100> or <111> direction.  For HCP crystals, the first
-two vectors will lie along <1000> directions, while the third vector
-will lie along <0001>.  This provides a simple way to measure local
-orientation in HCP structures.  In general, the *axes* keyword can be
-used to estimate the orientation of symmetry axes in the neighborhood
+will lie along a :math:`\langle110\rangle` direction, while the third vector
+will lie along either a :math:`\langle100\rangle` or :math:`\langle111\rangle`
+direction.  For HCP crystals, the first two vectors will lie along
+:math:`\langle1000\rangle` directions, while the third vector
+will lie along :math:`\langle0001\rangle`.  This provides a simple way to
+measure local orientation in HCP structures.  In general, the *axes* keyword
+can be used to estimate the orientation of symmetry axes in the neighborhood
 of any atom.
 
 Only atoms within the cutoff of the pairwise neighbor list are
@@ -96,7 +97,7 @@ considered as possible neighbors.  Atoms not in the compute group are
 included in the :math:`N` neighbors used in this calculation.
 
 The neighbor list needed to compute this quantity is constructed each
-time the calculation is performed (e.g. each time a snapshot of atoms
+time the calculation is performed (e.g., each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each with a
 *centro/atom* style.
@@ -111,11 +112,11 @@ options.
 
 If the *axes* keyword setting is *yes*, then a per-atom array is
 calculated. The first column is the centrosymmetry parameter.  The
-next three columns are the x, y, and z components of the first
+next three columns are the *x*, *y*, and *z* components of the first
 symmetry axis, followed by the second, and third symmetry axes in
-columns 5-7 and 8-10.
+columns 5--7 and 8--10.
 
-The centrosymmetry values are unitless values >= 0.0.  Their magnitude
+The centrosymmetry values are unitless values :math:`\ge 0.0`. Their magnitude
 depends on the lattice style due to the number of contributing neighbor
 pairs in the summation in the formula above.  And it depends on the
 local defects surrounding the central atom, as described above.  For
diff --git a/doc/src/compute_chunk_atom.rst b/doc/src/compute_chunk_atom.rst
index 42a5ca9301..d151692771 100644
--- a/doc/src/compute_chunk_atom.rst
+++ b/doc/src/compute_chunk_atom.rst
@@ -6,7 +6,7 @@ compute chunk/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID chunk/atom style args keyword values ...
 
@@ -15,7 +15,7 @@ Syntax
 
   .. parsed-literal::
 
-     style = *bin/1d* or *bin/2d* or *bin/3d* or *bin/sphere* or *type* or *molecule* or c_ID, c_ID[I], f_ID, f_ID[I], v_name
+     style = *bin/1d* or *bin/2d* or *bin/3d* or *bin/sphere* or *bin/cylinder* or *type* or *molecule* or c_ID, c_ID[I], f_ID, f_ID[I], v_name
        *bin/1d* args = dim origin delta
          dim = *x* or *y* or *z*
          origin = *lower* or *center* or *upper* or coordinate value (distance units)
@@ -49,7 +49,7 @@ Syntax
          v_name = per-atom vector calculated by an atom-style variable with name
 
 * zero or more keyword/values pairs may be appended
-* keyword = *region* or *nchunk* or *static* or *compress* or *bound* or *discard* or *pbc* or *units*
+* keyword = *region* or *nchunk* or *limit* or *ids* or *compress* or *discard* or *bound* or *pbc* or *units*
 
   .. parsed-literal::
 
@@ -74,7 +74,7 @@ Syntax
          no = keep atoms with out-of-range chunk IDs by assigning a valid chunk ID
          mixed = keep or discard such atoms according to spatial binning rule
        *bound* values = x/y/z lo hi
-         x/y/z = *x* or *y* or *z* to bound sptial bins in this dimension
+         x/y/z = *x* or *y* or *z* to bound spatial bins in this dimension
          lo = *lower* or coordinate value (distance units)
          hi = *upper* or coordinate value (distance units)
        *pbc* value = *no* or *yes*
@@ -150,14 +150,14 @@ The *binning* styles perform a spatial binning of atoms, and assign an
 atom the chunk ID corresponding to the bin number it is in.  *Nchunk*
 is set to the number of bins, which can change if the simulation box
 size changes.  This also depends on the setting of the *units*
-keyword; e.g. for *reduced* units the number of chunks may not change
-even if the box size does.
+keyword (e.g., for *reduced* units the number of chunks may not change
+even if the box size does).
 
 The *bin/1d*, *bin/2d*, and *bin/3d* styles define bins as 1d layers
 (slabs), 2d pencils, or 3d boxes.  The *dim*, *origin*, and *delta*
 settings are specified 1, 2, or 3 times.  For 2d or 3d bins, there is
-no restriction on specifying dim = x before dim = y or z, or dim = y
-before dim = z.  Bins in a particular *dim* have a bin size in that
+no restriction on specifying dim = *x* before dim = *y* or *z*, or dim = *y*
+before dim = *z*.  Bins in a particular *dim* have a bin size in that
 dimension given by *delta*\ .  In each dimension, bins are defined
 relative to a specified *origin*, which may be the lower/upper edge of
 the simulation box (in that dimension), or its center point, or a
@@ -170,10 +170,11 @@ boxes aligned with the xyz coordinate axes.  For triclinic
 (non-orthogonal) simulation boxes, the bin faces are parallel to the
 tilted faces of the simulation box.  See the :doc:`Howto triclinic <Howto_triclinic>` page for a discussion of the
 geometry of triclinic boxes in LAMMPS.  As described there, a tilted
-simulation box has edge vectors a,b,c.  In that nomenclature, bins in
-the x dimension have faces with normals in the "b" cross "c"
-direction.  Bins in y have faces normal to the "a" cross "c"
-direction.  And bins in z have faces normal to the "a" cross "b"
+simulation box has edge vectors :math:`\vec a`, :math:`\vec b`, and
+:math:`\vec c`.  In that nomenclature, bins in
+the *x* dimension have faces with normals in the :math:`\vec b \times \vec c`
+direction, bins in *y* have faces normal to the :math:`\vec a \times \vec c`
+direction, and bins in *z* have faces normal to the :math:`\vec a \times \vec b`
 direction.  Note that in order to define the size and position of
 these bins in an unambiguous fashion, the *units* option must be set
 to *reduced* when using a triclinic simulation box, as noted below.
@@ -181,46 +182,46 @@ to *reduced* when using a triclinic simulation box, as noted below.
 The meaning of *origin* and *delta* for triclinic boxes is as follows.
 Consider a triclinic box with bins that are 1d layers or slabs in the
 x dimension.  No matter how the box is tilted, an *origin* of 0.0
-means start layers at the lower "b" cross "c" plane of the simulation
-box and an *origin* of 1.0 means to start layers at the upper "b"
-cross "c" face of the box.  A *delta* value of 0.1 in *reduced* units
-means there will be 10 layers from 0.0 to 1.0, regardless of the
-current size or shape of the simulation box.
+means start layers at the lower :math:`\vec b \times \vec c` plane of the
+simulation box and an *origin* of 1.0 means to start layers at the upper
+:math:`\vec b \times \vec c` face of the box.  A *delta* value of 0.1 in
+*reduced* units means there will be 10 layers from 0.0 to 1.0, regardless of
+the current size or shape of the simulation box.
 
 The *bin/sphere* style defines a set of spherical shell bins around
 the origin (\ *xorig*,\ *yorig*,\ *zorig*\ ), using *nsbin* bins with radii
 equally spaced between *srmin* and *srmax*\ .  This is effectively a 1d
 vector of bins.  For example, if *srmin* = 1.0 and *srmax* = 10.0 and
-*nsbin* = 9, then the first bin spans 1.0 < r < 2.0, and the last bin
-spans 9.0 < r 10.0.  The geometry of the bins is the same whether the
-simulation box is orthogonal or triclinic; i.e. the spherical shells
+*nsbin* = 9, then the first bin spans :math:`1.0 < r < 2.0`, and the last bin
+spans :math:`9.0 < r < 10.0`.  The geometry of the bins is the same whether the
+simulation box is orthogonal or triclinic (i.e., the spherical shells
 are not tilted or scaled differently in different dimensions to
-transform them into ellipsoidal shells.
+transform them into ellipsoidal shells).
 
 The *bin/cylinder* style defines bins for a cylinder oriented along
 the axis *dim* with the axis coordinates in the other two radial
-dimensions at (\ *c1*,\ *c2*\ ).  For dim = x, c1/c2 = y/z; for dim = y,
-c1/c2 = x/z; for dim = z, c1/c2 = x/y.  This is effectively a 2d array
-of bins.  The first dimension is along the cylinder axis, the second
-dimension is radially outward from the cylinder axis.  The bin size
-and positions along the cylinder axis are specified by the *origin*
-and *delta* values, the same as for the *bin/1d*, *bin/2d*, and
-*bin/3d* styles.  There are *ncbin* concentric circle bins in the
+dimensions at (\ *c1*,\ *c2*\ ).  For dim = *x*, :math:`c_1/c_2 = y/z`;
+for dim = *y*, :math:`c_1/c_2 = x/z`; for dim = *z*,
+:math:`c_1/c_2 = x/y`.  This is effectively a 2d array of bins.  The first
+dimension is along the cylinder axis, the second dimension is radially outward
+from the cylinder axis.  The bin size and positions along the cylinder axis are
+specified by the *origin* and *delta* values, the same as for the *bin/1d*,
+*bin/2d*, and *bin/3d* styles.  There are *ncbin* concentric circle bins in the
 radial direction from the cylinder axis with radii equally spaced
 between *crmin* and *crmax*\ .  For example, if *crmin* = 1.0 and
-*crmax* = 10.0 and *ncbin* = 9, then the first bin spans 1.0 < r <
-2.0, and the last bin spans 9.0 < r 10.0.  The geometry of the bins in
+*crmax* = 10.0 and *ncbin* = 9, then the first bin spans :math:`1.0 < r < 2.0`
+and the last bin spans :math:`9.0 < r < 10.0`.  The geometry of the bins in
 the radial dimensions is the same whether the simulation box is
-orthogonal or triclinic; i.e. the concentric circles are not tilted or
+orthogonal or triclinic (i.e., the concentric circles are not tilted or
 scaled differently in the two different dimensions to transform them
-into ellipses.
+into ellipses).
 
 The created bins (and hence the chunk IDs) are numbered consecutively
 from 1 to the number of bins = *Nchunk*\ .  For *bin2d* and *bin3d*, the
 numbering varies most rapidly in the first dimension (which could be
-x, y, or z), next rapidly in the second dimension, and most slowly in the
+*x*, *y*, or *z*), next rapidly in the second dimension, and most slowly in the
 third dimension.  For *bin/sphere*, the bin with smallest radii is chunk
-1 and the bni with largest radii is chunk Nchunk = *ncbin*\ .  For
+1 and the bin with largest radii is chunk Nchunk = *ncbin*\ .  For
 *bin/cylinder*, the numbering varies most rapidly in the dimension
 along the cylinder axis and most slowly in the radial direction.
 
@@ -236,8 +237,8 @@ assigned to the atom.
 ----------
 
 The *type* style uses the atom type as the chunk ID.  *Nchunk* is set
-to the number of atom types defined for the simulation, e.g. via the
-:doc:`create_box <create_box>` or :doc:`read_data <read_data>` commands.
+to the number of atom types defined for the simulation (e.g., via the
+:doc:`create_box <create_box>` or :doc:`read_data <read_data>` commands).
 
 ----------
 
@@ -264,8 +265,8 @@ on a quantity calculated and stored by a compute, fix, or variable.
 In each case, it must be a per-atom quantity.  In each case the
 referenced floating point values are converted to an integer chunk ID
 as follows.  The floating point value is truncated (rounded down) to
-an integer value.  If the integer value is <= 0, then a chunk ID of 0
-is assigned to the atom.  If the integer value is > 0, it becomes the
+an integer value.  If the integer value is :math:`\le 0`, then a chunk ID of 0
+is assigned to the atom.  If the integer value is :math:`> 0`, it becomes the
 chunk ID to the atom.  *Nchunk* is set to the largest chunk ID.  Note
 that this excludes atoms which are not in the specified group or
 optional region.
@@ -362,7 +363,7 @@ If *limit* is set to *Nc* = 0, then no limit is imposed on *Nchunk*,
 though the *compress* keyword can still be used to reduce *Nchunk*, as
 described below.
 
-If *Nc* > 0, then the effect of the *limit* keyword depends on whether
+If *Nc* :math:`>` 0, then the effect of the *limit* keyword depends on whether
 the *compress* keyword is also used with a setting of *yes*, and
 whether the *compress* keyword is specified before the *limit* keyword
 or after.
@@ -374,7 +375,7 @@ First, here is what occurs if *compress yes* is not set.  If *limit*
 is set to *Nc max*, then *Nchunk* is reset to the smaller of *Nchunk*
 and *Nc*\ .  If *limit* is set to *Nc exact*, then *Nchunk* is reset to
 *Nc*, whether the original *Nchunk* was larger or smaller than *Nc*\ .
-If *Nchunk* shrank due to the *limit* setting, then atom chunk IDs >
+If *Nchunk* shrank due to the *limit* setting, then atom chunk IDs :math:`>`
 *Nchunk* will be reset to 0 or *Nchunk*, depending on the setting of
 the *discard* keyword.  If *Nchunk* grew, there will simply be some
 chunks with no atoms assigned to them.
@@ -384,22 +385,22 @@ If *compress yes* is set, and the *compress* keyword comes before the
 described below, which resets *Nchunk*\ .  The *limit* keyword is then
 applied to the new *Nchunk* value, exactly as described in the
 preceding paragraph.  Note that in this case, all atoms will end up
-with chunk IDs <= *Nc*, but their original values (e.g. molecule ID or
-compute/fix/variable) may have been > *Nc*, because of the compression
-operation.
+with chunk IDs :math:`\le` *Nc*, but their original values (e.g., molecule ID
+or compute/fix/variable) may have been :math:`>` *Nc*, because of the
+compression operation.
 
 If *compress yes* is set, and the *compress* keyword comes after the
 *limit* keyword, then the *limit* value of *Nc* is applied first to
-the uncompressed value of *Nchunk*, but only if *Nc* < *Nchunk*
+the uncompressed value of *Nchunk*, but only if *Nc* :math:`<` *Nchunk*
 (whether *Nc max* or *Nc exact* is used).  This effectively means all
-atoms with chunk IDs > *Nc* have their chunk IDs reset to 0 or *Nc*,
+atoms with chunk IDs :math:`>` *Nc* have their chunk IDs reset to 0 or *Nc*,
 depending on the setting of the *discard* keyword.  The compression
 operation is then performed, which may shrink *Nchunk* further.  If
-the new *Nchunk* < *Nc* and *limit* = *Nc exact* is specified, then
+the new *Nchunk* :math:`<` *Nc* and *limit* = *Nc exact* is specified, then
 *Nchunk* is reset to *Nc*, which results in extra chunks with no atoms
 assigned to them.  Note that in this case, all atoms will end up with
-chunk IDs <= *Nc*, and their original values (e.g. molecule ID or
-compute/fix/variable value) will also have been <= *Nc*\ .
+chunk IDs :math:`\le` *Nc*, and their original values (e.g., molecule ID or
+compute/fix/variable value) will also have been :math:`\le` *Nc*\ .
 
 ----------
 
@@ -601,7 +602,8 @@ be used.  For non-orthogonal (triclinic) simulation boxes, only the
 *reduced* option may be used.
 
 A *box* value selects standard distance units as defined by the
-:doc:`units <units>` command, e.g. Angstroms for units = real or metal.
+:doc:`units <units>` command (e.g., :math:`\mathrm{\mathring A}`
+for units = *real* or *metal*).
 A *lattice* value means the distance units are in lattice spacings.
 The :doc:`lattice <lattice>` command must have been previously used to
 define the lattice spacing.  A *reduced* value means normalized
@@ -615,8 +617,8 @@ scaled by the lattice spacing or reduced value of the *x* dimension.
 
 Note that for the *bin/cylinder* style, the radii *crmin* and *crmax*
 are scaled by the lattice spacing or reduced value of the first
-dimension perpendicular to the cylinder axis.  E.g. y for an x-axis
-cylinder, x for a y-axis cylinder, and x for a z-axis cylinder.
+dimension perpendicular to the cylinder axis (e.g., *y* for an *x*-axis
+cylinder, *x* for a *y*-axis cylinder, and *x* for a *z*-axis cylinder).
 
 ----------
 
diff --git a/doc/src/compute_chunk_spread_atom.rst b/doc/src/compute_chunk_spread_atom.rst
index 1fd260ab2c..dc80ad9ea9 100644
--- a/doc/src/compute_chunk_spread_atom.rst
+++ b/doc/src/compute_chunk_spread_atom.rst
@@ -6,7 +6,7 @@ compute chunk/spread/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID chunk/spread/atom chunkID input1 input2 ...
 
@@ -18,10 +18,10 @@ Syntax
 
   .. parsed-literal::
 
-       c_ID = global vector calculated by a compute with ID
-       c_ID[I] = Ith column of global array calculated by a compute with ID, I can include wildcard (see below)
-       f_ID = global vector calculated by a fix with ID
-       f_ID[I] = Ith column of global array calculated by a fix with ID, I can include wildcard (see below)
+     c_ID = global vector calculated by a compute with ID
+     c_ID[I] = Ith column of global array calculated by a compute with ID, I can include wildcard (see below)
+     f_ID = global vector calculated by a fix with ID
+     f_ID[I] = Ith column of global array calculated by a fix with ID, I can include wildcard (see below)
 
 Examples
 """"""""
diff --git a/doc/src/compute_cluster_atom.rst b/doc/src/compute_cluster_atom.rst
index 32954480cc..876186b6b6 100644
--- a/doc/src/compute_cluster_atom.rst
+++ b/doc/src/compute_cluster_atom.rst
@@ -14,7 +14,7 @@ compute aggregate/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID cluster/atom cutoff
    compute ID group-ID fragment/atom keyword value ...
@@ -69,9 +69,9 @@ fragments or not, based on the *yes* or *no* setting.  If the setting
 is *no* (the default), their fragment IDs are set to 0.
 
 An aggregate is defined by combining the rules for clusters and
-fragments, i.e. a set of atoms, where each of it is within the cutoff
+fragments (i.e., a set of atoms, where each of them is within the cutoff
 distance from one or more atoms within a fragment that is part of
-the same cluster. This measure can be used to track molecular assemblies
+the same cluster). This measure can be used to track molecular assemblies
 like micelles.
 
 For computes *cluster/atom* and *aggregate/atom* a neighbor list
@@ -92,9 +92,9 @@ style computes.
    does not apply when using long-range coulomb (\ *coul/long*, *coul/msm*,
    *coul/wolf* or similar.  One way to get around this would be to set
    special_bond scaling factors to very tiny numbers that are not exactly
-   zero (e.g. 1.0e-50). Another workaround is to write a dump file, and
-   use the :doc:`rerun <rerun>` command to compute the clusters for
-   snapshots in the dump file.  The rerun script can use a
+   zero (e.g., :math:`1.0 \times 10^{-50}`). Another workaround is to write a
+   dump file and use the :doc:`rerun <rerun>` command to compute the clusters
+   for snapshots in the dump file.  The rerun script can use a
    :doc:`special_bonds <special_bonds>` command that includes all pairs in
    the neighbor list.
 
@@ -114,7 +114,7 @@ any command that uses per-atom values from a compute as input.  See
 the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
-The per-atom vector values will be an ID > 0, as explained above.
+The per-atom vector values will be an ID :math:`> 0`, as explained above.
 
 Restrictions
 """"""""""""
@@ -129,5 +129,5 @@ Related commands
 Default
 """""""
 
-The default for fragment/atom is single no.
+The default for fragment/atom is single=no.
 
diff --git a/doc/src/compute_cna_atom.rst b/doc/src/compute_cna_atom.rst
index 756a9d932c..144a09d467 100644
--- a/doc/src/compute_cna_atom.rst
+++ b/doc/src/compute_cna_atom.rst
@@ -6,7 +6,7 @@ compute cna/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID cna/atom cutoff
 
@@ -44,20 +44,22 @@ performed on mono-component systems.
 
 The CNA calculation can be sensitive to the specified cutoff value.
 You should insure the appropriate nearest neighbors of an atom are
-found within the cutoff distance for the presumed crystal structure.
-E.g. 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest
-neighbors for perfect BCC crystals.  These formulas can be used to
+found within the cutoff distance for the presumed crystal structure
+(e.g., 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest
+neighbors for perfect BCC crystals).  These formulas can be used to
 obtain a good cutoff distance:
 
 .. math::
 
-  r_{c}^{fcc} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) \mathrm{a} \simeq 0.8536 \:\mathrm{a} \\
-  r_{c}^{bcc} = & \frac{1}{2}(\sqrt{2} + 1) \mathrm{a} \simeq 1.207 \:\mathrm{a} \\
-  r_{c}^{hcp} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) \mathrm{a}
+  r_{c}^{\mathrm{fcc}} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) a
+    \approx 0.8536 a \\
+  r_{c}^{\mathrm{bcc}} = & \frac{1}{2}(\sqrt{2} + 1) a
+    \approx 1.207 a \\
+  r_{c}^{\mathrm{hcp}} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) a
 
-where a is the lattice constant for the crystal structure concerned
-and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a
-for HCP crystals.
+where :math:`a` is the lattice constant for the crystal structure concerned
+and in the HCP case, :math:`x = (c/a) / 1.633`, where 1.633 is the ideal
+:math:`c/a` for HCP crystals.
 
 Also note that since the CNA calculation in LAMMPS uses the neighbors
 of an owned atom to find the nearest neighbors of a ghost atom, the
diff --git a/doc/src/compute_cnp_atom.rst b/doc/src/compute_cnp_atom.rst
index 59c45107b3..41fdb8324e 100644
--- a/doc/src/compute_cnp_atom.rst
+++ b/doc/src/compute_cnp_atom.rst
@@ -6,7 +6,7 @@ compute cnp/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID cnp/atom cutoff
 
@@ -28,7 +28,7 @@ Define a computation that calculates the Common Neighborhood
 Parameter (CNP) for each atom in the group.  In solid-state systems
 the CNP is a useful measure of the local crystal structure
 around an atom and can be used to characterize whether the
-atom is part of a perfect lattice, a local defect (e.g. a dislocation
+atom is part of a perfect lattice, a local defect (e.g., a dislocation
 or stacking fault), or at a surface.
 
 The value of the CNP parameter will be 0.0 for atoms not in the
@@ -40,7 +40,7 @@ This parameter is computed using the following formula from
 
 .. math::
 
-   Q_{i} = \frac{1}{n_i}\sum_{j = 1}^{n_i} \left | \sum_{k = 1}^{n_{ij}}  \vec{R}_{ik} + \vec{R}_{jk} \right | ^{2}
+   Q_{i} = \frac{1}{n_i}\sum_{j = 1}^{n_i} \left\lVert \sum_{k = 1}^{n_{ij}}  \vec{R}_{ik} + \vec{R}_{jk} \right\rVert^{2}
 
 where the index *j* goes over the :math:`n_i` nearest neighbors of atom
 *i*, and the index *k* goes over the :math:`n_{ij}` common nearest neighbors
@@ -58,13 +58,15 @@ obtain a good cutoff distance:
 
 .. math::
 
-  r_{c}^{fcc} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) \mathrm{a} \simeq 0.8536 \:\mathrm{a} \\
-  r_{c}^{bcc} = & \frac{1}{2}(\sqrt{2} + 1) \mathrm{a} \simeq 1.207 \:\mathrm{a} \\
-  r_{c}^{hcp} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) \mathrm{a}
+  r_{c}^{\mathrm{fcc}} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) a
+    \approx 0.8536 a \\
+  r_{c}^{\mathrm{bcc}} = & \frac{1}{2}(\sqrt{2} + 1) a
+    \approx 1.207 a \\
+  r_{c}^{\mathrm{hcp}} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) a
 
-where a is the lattice constant for the crystal structure concerned
-and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a
-for HCP crystals.
+where :math:`a` is the lattice constant for the crystal structure concerned
+and in the HCP case, :math:`x = (c/a) / 1.633`, where 1.633 is the ideal
+:math:`c/a` for HCP crystals.
 
 Also note that since the CNP calculation in LAMMPS uses the neighbors
 of an owned atom to find the nearest neighbors of a ghost atom, the
@@ -81,7 +83,7 @@ cutoff is the argument used with the compute cnp/atom command.  LAMMPS
 will issue a warning if this is not the case.
 
 The neighbor list needed to compute this quantity is constructed each
-time the calculation is performed (e.g. each time a snapshot of atoms
+time the calculation is performed (e.g., each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each with a
 *cnp/atom* style.
@@ -103,9 +105,9 @@ values:
    BCC lattice = 0.0
    HCP lattice = 4.4
 
-   FCC (111) surface ~ 13.0
-   FCC (100) surface ~ 26.5
-   FCC dislocation core ~ 11
+   FCC (111) surface = 13.0
+   FCC (100) surface = 26.5
+   FCC dislocation core = 11
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_com.rst b/doc/src/compute_com.rst
index 203eaaf687..6fa3fda64c 100644
--- a/doc/src/compute_com.rst
+++ b/doc/src/compute_com.rst
@@ -6,7 +6,7 @@ compute com command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID com
 
@@ -28,7 +28,7 @@ of atoms, including all effects due to atoms passing through periodic
 boundaries.
 
 A vector of three quantities is calculated by this compute, which
-are the x,y,z coordinates of the center of mass.
+are the :math:`(x,y,z)` coordinates of the center of mass.
 
 .. note::
 
@@ -38,13 +38,14 @@ are the x,y,z coordinates of the center of mass.
    "unwrapped" coordinates.  See the Atoms section of the
    :doc:`read_data <read_data>` command for a discussion of image flags and
    how they are set for each atom.  You can reset the image flags
-   (e.g. to 0) before invoking this compute by using the :doc:`set image <set>` command.
+   (e.g., to 0) before invoking this compute by using the
+   :doc:`set image <set>` command.
 
 Output info
 """""""""""
 
 This compute calculates a global vector of length 3, which can be
-accessed by indices 1-3 by any command that uses global vector values
+accessed by indices 1--3 by any command that uses global vector values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
diff --git a/doc/src/compute_com_chunk.rst b/doc/src/compute_com_chunk.rst
index 3165acfbcc..2556d97b09 100644
--- a/doc/src/compute_com_chunk.rst
+++ b/doc/src/compute_com_chunk.rst
@@ -6,7 +6,7 @@ compute com/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID com/chunk chunkID
 
@@ -34,7 +34,7 @@ molecule or atoms in a spatial bin.  See the :doc:`compute chunk/atom <compute_c
 doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
-This compute calculates the x,y,z coordinates of the center-of-mass
+This compute calculates the :math:`(x,y,z)` coordinates of the center of mass
 for each chunk, which includes all effects due to atoms passing through
 periodic boundaries.
 
@@ -54,7 +54,8 @@ non-zero chunk IDs.
    for a discussion of "unwrapped" coordinates.  See the Atoms section of
    the :doc:`read_data <read_data>` command for a discussion of image flags
    and how they are set for each atom.  You can reset the image flags
-   (e.g. to 0) before invoking this compute by using the :doc:`set image <set>` command.
+   (e.g., to 0) before invoking this compute by using the
+   :doc:`set image <set>` command.
 
 The simplest way to output the results of the compute com/chunk
 calculation to a file is to use the :doc:`fix ave/time <fix_ave_time>`
@@ -70,8 +71,8 @@ Output info
 """""""""""
 
 This compute calculates a global array where the number of rows = the
-number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns =
-3 for the x,y,z center-of-mass coordinates of each chunk.  These
+number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns is
+3 for the :math:`(x,y,z)` center-of-mass coordinates of each chunk.  These
 values can be accessed by any command that uses global array values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
diff --git a/doc/src/compute_contact_atom.rst b/doc/src/compute_contact_atom.rst
index 23b5f4639d..31aa24aa60 100644
--- a/doc/src/compute_contact_atom.rst
+++ b/doc/src/compute_contact_atom.rst
@@ -6,7 +6,7 @@ compute contact/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID contact/atom group2-ID
 
@@ -44,11 +44,11 @@ accessed by any command that uses per-atom values from a compute as
 input.  See the :doc:`Howto output <Howto_output>` page for an
 overview of LAMMPS output options.
 
-The per-atom vector values will be a number >= 0.0, as explained
+The per-atom vector values will be a number :math:`\ge 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'.
+contribute to the coordination number. Default setting is group 'all.'
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_coord_atom.rst b/doc/src/compute_coord_atom.rst
index bff2a8a8af..b8bd29135b 100644
--- a/doc/src/compute_coord_atom.rst
+++ b/doc/src/compute_coord_atom.rst
@@ -9,23 +9,23 @@ Accelerator Variants: *coord/atom/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
-   compute ID group-ID coord/atom cstyle args ...
+   compute ID group-ID coord/atom style args ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * coord/atom = style name of this compute command
-* cstyle = *cutoff* or *orientorder*
+* style = *cutoff* or *orientorder*
 
   .. parsed-literal::
 
-       *cutoff* args = cutoff [group group2-ID] typeN
-         cutoff = distance within which to count coordination neighbors (distance units)
-         group *group2-ID* = select group-ID to restrict which atoms to consider for coordination number (optional)
-         typeN = atom type for Nth coordination count (see asterisk form below)
-       *orientorder* args = orientorderID threshold
-         orientorderID = ID of an orientorder/atom compute
-         threshold = minimum value of the product of two "connected" atoms
+     *cutoff* args = cutoff [*group* group2-ID] typeN
+       cutoff = distance within which to count coordination neighbors (distance units)
+       *group* group2-ID = select group-ID to restrict which atoms to consider for coordination number (optional)
+       typeN = atom type for Nth coordination count (see asterisk form below)
+     *orientorder* args = orientorderID threshold
+       orientorderID = ID of an orientorder/atom compute
+       threshold = minimum value of the product of two "connected" atoms
 
 Examples
 """"""""
@@ -54,7 +54,7 @@ neighboring atoms, unless selected by type, type range, or group option,
 are included in the coordination number tally.
 
 The optional *group* keyword allows to specify from which group atoms
-contribute to the coordination number. Default setting is group 'all'.
+contribute to the coordination number. Default setting is group 'all.'
 
 The *typeN* keywords allow specification of which atom types
 contribute to each coordination number.  One coordination number is
@@ -65,15 +65,15 @@ includes atoms of all types (same as the "\*" format, see below).
 The *typeN* keywords can be specified in one of two ways.  An explicit
 numeric value can be used, as in the second example above.  Or a
 wild-card asterisk can be used to specify a range of atom types.  This
-takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of
+takes the form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N` is the number of
 atom types, then an asterisk with no numeric values means all types
-from 1 to N.  A leading asterisk means all types from 1 to n
-(inclusive).  A trailing asterisk means all types from n to N
+from 1 to :math:`N`.  A leading asterisk means all types from 1 to n
+(inclusive).  A trailing asterisk means all types from m to :math:`N`
 (inclusive).  A middle asterisk means all types from m to n
 (inclusive).
 
 The *orientorder* cstyle calculates the number of "connected" neighbor
-atoms J around each central atom I.  For this *cstyle*, connected is
+atoms *j* around each central atom *i*\ .  For this *cstyle*, connected is
 defined by the orientational order parameter calculated by the
 :doc:`compute orientorder/atom <compute_orientorder_atom>` command.
 This *cstyle* thus allows one to apply the ten Wolde's criterion to
@@ -84,16 +84,16 @@ The ID of the previously specified :doc:`compute orientorder/atom <compute_orien
 calculate components of the *Ybar_lm* vector for each atoms, as
 described in its documentation.  Note that orientorder/atom compute
 defines its own criteria for identifying neighboring atoms.  If the
-scalar product (*Ybar_lm(i)*,*Ybar_lm(j)*), calculated by the
+scalar product (*Ybar_lm(i)*, *Ybar_lm(j)*), calculated by the
 orientorder/atom compute is larger than the specified *threshold*,
-then I and J are connected, and the coordination value of I is
+then *i* and *j* are connected, and the coordination value of *i* is
 incremented by one.
 
 For all *cstyle* settings, all coordination values will be 0.0 for
 atoms not in the specified compute group.
 
 The neighbor list needed to compute this quantity is constructed each
-time the calculation is performed (i.e. each time a snapshot of atoms
+time the calculation is performed (i.e., each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently.
 
@@ -127,7 +127,7 @@ For *cstyle* cutoff, this compute can calculate a per-atom vector or
 array.  If single *type1* keyword is specified (or if none are
 specified), this compute calculates a per-atom vector.  If multiple
 *typeN* keywords are specified, this compute calculates a per-atom
-array, with N columns.
+array, with :math:`N` columns.
 
 For *cstyle* orientorder, this compute calculates a per-atom vector.
 
@@ -135,7 +135,7 @@ 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.
 
-The per-atom vector or array values will be a number >= 0.0, as
+The per-atom vector or array values will be a number :math:`\ge 0.0`, as
 explained above.
 
 Restrictions
diff --git a/doc/src/compute_damage_atom.rst b/doc/src/compute_damage_atom.rst
index 3847a4de66..b75a3ebc57 100644
--- a/doc/src/compute_damage_atom.rst
+++ b/doc/src/compute_damage_atom.rst
@@ -6,7 +6,7 @@ compute damage/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID damage/atom
 
@@ -48,7 +48,7 @@ any command that uses per-atom values from a compute as input.  See
 the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
-The per-atom vector values are unitless numbers (damage) >= 0.0.
+The per-atom vector values are unitless numbers (damage) :math:`\ge 0.0`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_dihedral.rst b/doc/src/compute_dihedral.rst
index d4198dde3c..1d987ec12f 100644
--- a/doc/src/compute_dihedral.rst
+++ b/doc/src/compute_dihedral.rst
@@ -6,7 +6,7 @@ compute dihedral command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID dihedral
 
@@ -34,10 +34,12 @@ total energy contributed by one or more of the hybrid sub-styles.
 Output info
 """""""""""
 
-This compute calculates a global vector of length N where N is the
-number of sub_styles defined by the :doc:`dihedral_style hybrid <dihedral_style>` command.  which can be accessed by indices
-1-N.  These values can be used by any command that uses global scalar
-or vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+This compute calculates a global vector of length :math:`N`, where :math:`N`
+is the number of sub_styles defined by the
+:doc:`dihedral_style hybrid <dihedral_style>` command, which can be accessed by
+the indices 1 through :math:`N`.  These values can be used by any command that
+uses global scalar or vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The vector values are "extensive" and will be in energy
diff --git a/doc/src/compute_dihedral_local.rst b/doc/src/compute_dihedral_local.rst
index 82d3c3ab72..291b870373 100644
--- a/doc/src/compute_dihedral_local.rst
+++ b/doc/src/compute_dihedral_local.rst
@@ -6,7 +6,7 @@ compute dihedral/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID dihedral/local value1 value2 ... keyword args ...
 
@@ -35,7 +35,6 @@ Examples
 .. code-block:: LAMMPS
 
    compute 1 all dihedral/local phi
-
    compute 1 all dihedral/local phi v_cos set phi p
 
 Description
@@ -46,25 +45,26 @@ interactions.  The number of datums generated, aggregated across all
 processors, equals the number of dihedral angles in the system, modified
 by the group parameter as explained below.
 
-The value *phi* is the dihedral angle, as defined in the diagram on
-the :doc:`dihedral_style <dihedral_style>` doc page.
+The value *phi* (:math:`\phi`) is the dihedral angle, as defined in the diagram
+on the :doc:`dihedral_style <dihedral_style>` doc page.
 
-The value *v_name* can be used together with the *set* keyword to
-compute a user-specified function of the dihedral angle phi.  The
-*name* specified for the *v_name* value is the name of an :doc:`equal-style variable <variable>` which should evaluate a formula based on a
-variable which will store the angle phi.  This other variable must
+The value *v_name* can be used together with the *set* keyword to compute a
+user-specified function of the dihedral angle :math:`\phi`.  The *name*
+specified for the *v_name* value is the name of an
+:doc:`equal-style variable <variable>` which should evaluate a formula based on
+a variable which will store the angle :math:`\phi`.  This other variable must
 be an :doc:`internal-style variable <variable>` defined in the input
 script; its initial numeric value can be anything.  It must be an
 internal-style variable, because this command resets its value
 directly.  The *set* keyword is used to identify the name of this
-other variable associated with phi.
+other variable associated with :math:`\phi`.
 
-Note that the value of phi for each angle which stored in the internal
+Note that the value of :math:`\phi` for each angle which stored in the internal
 variable is in radians, not degrees.
 
 As an example, these commands can be added to the bench/in.rhodo
-script to compute the cosine and cosine\^2 of every dihedral angle in
-the system and output the statistics in various ways:
+script to compute the :math:`\cos\phi` and :math:`\cos^2\phi` of every dihedral
+angle in the system and output the statistics in various ways:
 
 .. code-block:: LAMMPS
 
@@ -81,19 +81,18 @@ the system and output the statistics in various ways:
 
    fix 10 all ave/histo 10 10 100 -1 1 20 c_2[2] mode vector file tmp.histo
 
-The :doc:`dump local <dump>` command will output the angle,
-cosine(angle), cosine\^2(angle) for every dihedral in the system.  The
-:doc:`thermo_style <thermo_style>` command will print the average of
+The :doc:`dump local <dump>` command will output the angle (:math:`\phi`),
+:math:`\cos(\phi)`, and :math:`\cos^2(\phi)` for every dihedral in the system.
+The :doc:`thermo_style <thermo_style>` command will print the average of
 those quantities via the :doc:`compute reduce <compute_reduce>` command
 with thermo output.  And the :doc:`fix ave/histo <fix_ave_histo>`
-command will histogram the cosine(angle) values and write them to a
-file.
+command will histogram the cosine(angle) values and write them to a file.
 
 ----------
 
 The local data stored by this command is generated by looping over all
 the atoms owned on a processor and their dihedrals.  A dihedral will
-only be included if all 4 atoms in the dihedral are in the specified
+only be included if all four atoms in the dihedral are in the specified
 compute group.
 
 Note that as atoms migrate from processor to processor, there will be
@@ -101,7 +100,8 @@ no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, dihedral output from the :doc:`compute property/local <compute_property_local>` command can be combined
+For example, dihedral output from the
+:doc:`compute property/local <compute_property_local>` command can be combined
 with data from this command and output by the :doc:`dump local <dump>`
 command in a consistent way.
 
@@ -120,9 +120,10 @@ This compute calculates a local vector or local array depending on the
 number of values.  The length of the vector or number of rows in the
 array is the number of dihedrals.  If a single value is specified, a
 local vector is produced.  If two or more values are specified, a
-local array is produced where the number of columns = the number of
+local array is produced where the number of columns is equal to the number of
 values.  The vector or array can be accessed by any command that uses
-local values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+local values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The output for *phi* will be in degrees.
diff --git a/doc/src/compute_dilatation_atom.rst b/doc/src/compute_dilatation_atom.rst
index 0e3159ffe7..8e3c86a4af 100644
--- a/doc/src/compute_dilatation_atom.rst
+++ b/doc/src/compute_dilatation_atom.rst
@@ -6,12 +6,12 @@ compute dilatation/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID dilatation/atom
 
 * ID, group-ID are documented in compute command
-* dilation/atom = style name of this compute command
+* dilatation/atom = style name of this compute command
 
 Examples
 """"""""
@@ -30,13 +30,13 @@ for an overview of LAMMPS commands for Peridynamics modeling.
 For small deformation, dilatation of is the measure of the volumetric
 strain.
 
-The dilatation "theta" for each peridynamic particle I is calculated
-as a sum over its neighbors with unbroken bonds, where the
-contribution of the IJ pair is a function of the change in bond length
+The dilatation :math:`\theta` for each peridynamic particle :math:`i` is
+calculated as a sum over its neighbors with unbroken bonds, where the
+contribution of the :math:`ij` pair is a function of the change in bond length
 (versus the initial length in the reference state), the volume
 fraction of the particles and an influence function.  See the
-`PDLAMMPS user guide <http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf>`_ for a formal
-definition of dilatation.
+`PDLAMMPS user guide <http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf>`_ for
+a formal definition of dilatation.
 
 This command can only be used with a subset of the Peridynamic :doc:`pair styles <pair_peri>`: peri/lps, peri/ves and peri/eps.
 
@@ -51,13 +51,14 @@ any command that uses per-atom values from a compute as input.  See
 the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
-The per-atom vector values are unitless numbers (theta) >= 0.0.
+The per-atom vector values are unitless numbers :math:`(\theta \ge 0.0)`.
 
 Restrictions
 """"""""""""
 
 This compute is part of the PERI package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.  See the
+:doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_dipole.rst b/doc/src/compute_dipole.rst
index 243efc0576..95c5e216f0 100644
--- a/doc/src/compute_dipole.rst
+++ b/doc/src/compute_dipole.rst
@@ -6,13 +6,13 @@ compute dipole command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
-   compute ID group-ID dipole charge-correction
+   compute ID group-ID dipole arg
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * dipole = style name of this compute command
-* charge-correction = *mass* or *geometry*, use COM or geometric center for charged chunk correction (optional)
+* arg = *mass* or *geometry* = use COM or geometric center for charged chunk correction (optional)
 
 Examples
 """"""""
@@ -43,7 +43,7 @@ and per-atom dipole moments, if present, contribute to the computed dipole.
    :doc:`dump custom <dump>` command for a discussion of "unwrapped"
    coordinates.  See the Atoms section of the :doc:`read_data
    <read_data>` command for a discussion of image flags and how they are
-   set for each atom.  You can reset the image flags (e.g. to 0) before
+   set for each atom.  You can reset the image flags (e.g., to 0) before
    invoking this compute by using the :doc:`set image <set>` command.
 
 Output info
@@ -55,7 +55,8 @@ dipole vector.  See the :doc:`Howto output <Howto_output>` page for
 an overview of LAMMPS output options.
 
 The computed values are "intensive".  The array values will be in
-dipole units, i.e. charge units times distance :doc:`units <units>`.
+dipole units (i.e., charge :doc:`units <units>` times distance
+:doc:`units <units>`).
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_dipole_chunk.rst b/doc/src/compute_dipole_chunk.rst
index fc1e8d7709..504e6f20d0 100644
--- a/doc/src/compute_dipole_chunk.rst
+++ b/doc/src/compute_dipole_chunk.rst
@@ -6,14 +6,14 @@ compute dipole/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
-   compute ID group-ID dipole/chunk chunkID charge-correction
+   compute ID group-ID dipole/chunk chunkID arg
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * dipole/chunk = style name of this compute command
 * chunkID = ID of :doc:`compute chunk/atom <compute_chunk_atom>` command
-* charge-correction = *mass* or *geometry*, use COM or geometric center for charged chunk correction (optional)
+* arg = *mass* or *geometry* = use COM or geometric center for charged chunk correction (optional)
 
 Examples
 """"""""
@@ -38,8 +38,8 @@ or atoms in a spatial bin.  See the :doc:`compute chunk/atom
 details of how chunks can be defined and examples of how they can be
 used to measure properties of a system.
 
-This compute calculates the x,y,z coordinates of the dipole vector and
-the total dipole moment for each chunk, which includes all effects due
+This compute calculates the :math:`(x,y,z)` coordinates of the dipole vector
+and the total dipole moment for each chunk, which includes all effects due
 to atoms passing through periodic boundaries. For chunks with a net
 charge the resulting dipole is made position independent by subtracting
 the position vector of the center of mass or geometric center times the
@@ -62,7 +62,7 @@ chunk IDs.
    "unwrapped" coordinates.  See the Atoms section of the
    :doc:`read_data <read_data>` command for a discussion of image flags
    and how they are set for each atom.  You can reset the image flags
-   (e.g. to 0) before invoking this compute by using the :doc:`set image
+   (e.g., to 0) before invoking this compute by using the :doc:`set image
    <set>` command.
 
 The simplest way to output the results of the compute com/chunk
@@ -80,14 +80,15 @@ Output info
 
 This compute calculates a global array where the number of rows = the
 number of chunks *Nchunk* as calculated by the specified :doc:`compute
-chunk/atom <compute_chunk_atom>` command.  The number of columns = 4 for
-the x,y,z dipole vector components and the total dipole of each
+chunk/atom <compute_chunk_atom>` command.  The number of columns is 4 for
+the :math:`(x,y,z)` dipole vector components and the total dipole of each
 chunk. These values can be accessed by any command that uses global
 array values from a compute as input.  See the :doc:`Howto output
 <Howto_output>` page for an overview of LAMMPS output options.
 
 The array values are "intensive".  The array values will be in
-dipole units, i.e. charge units times distance :doc:`units <units>`.
+dipole units (i.e., charge :doc:`units <units>` times distance
+:doc:`units <units>`).
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_displace_atom.rst b/doc/src/compute_displace_atom.rst
index 688e73d914..fc063cea50 100644
--- a/doc/src/compute_displace_atom.rst
+++ b/doc/src/compute_displace_atom.rst
@@ -6,7 +6,7 @@ compute displace/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID displace/atom
 
@@ -35,9 +35,9 @@ atom in the group from its original (reference) coordinates, including
 all effects due to atoms passing through periodic boundaries.
 
 A vector of four quantities per atom is calculated by this compute.
-The first 3 elements of the vector are the dx,dy,dz displacements.
-The fourth component is the total displacement, i.e. sqrt(dx\*dx + dy\*dy +
-dz\*dz).
+The first three elements of the vector are the :math:`(dx,dy,dz)`
+displacements.  The fourth component is the total displacement
+(i.e., :math:`\sqrt{dx^2 + dy^2 + dz^2}`).
 
 The displacement of an atom is from its original position at the time
 the compute command was issued.  The value of the displacement will be
@@ -50,7 +50,7 @@ the compute command was issued.  The value of the displacement will be
    <dump>` command for a discussion of "unwrapped" coordinates.  See
    the Atoms section of the :doc:`read_data <read_data>` command for a
    discussion of image flags and how they are set for each atom.  You
-   can reset the image flags (e.g. to 0) before invoking this compute
+   can reset the image flags (e.g., to 0) before invoking this compute
    by using the :doc:`set image <set>` command.
 
 .. note::
@@ -60,7 +60,7 @@ the compute command was issued.  The value of the displacement will be
    you should use the same ID for this compute, as in the original run.
    This is so that the fix this compute creates to store per-atom
    quantities will also have the same ID, and thus be initialized
-   correctly with time=0 atom coordinates from the restart file.
+   correctly with time = 0 atom coordinates from the restart file.
 
 ----------
 
@@ -95,14 +95,15 @@ something like the following commands:
                    refresh c_dsp delay 100
 
 The :doc:`dump_modify thresh <dump_modify>` command will only output
-atoms that have displaced more than 0.6 Angstroms on each snapshot
-(assuming metal units).  The dump_modify *refresh* option triggers a
+atoms that have displaced more than :math:`0.6~\mathrm{\mathring A}` on each
+snapshot (assuming metal units).  The dump_modify *refresh* option triggers a
 call to this compute at the end of every dump.
 
-The *refresh* argument for this compute is the ID of an :doc:`atom-style variable <variable>` which calculates a Boolean value (0 or 1)
+The *refresh* argument for this compute is the ID of an
+:doc:`atom-style variable <variable>` which calculates a Boolean value (0 or 1)
 based on the same criterion used by dump_modify thresh.  This compute
-evaluates the atom-style variable.  For each atom that returns 1
-(true), the original (reference) coordinates of the atom (stored by
+evaluates the atom-style variable.  For each atom that returns 1 (true),
+the original (reference) coordinates of the atom (stored by
 this compute) are updated.
 
 The effect of these commands is that a particular atom will only be
@@ -125,8 +126,8 @@ would be empty.
 Output info
 """""""""""
 
-This compute calculates a per-atom array with 4 columns, which can be
-accessed by indices 1-4 by any command that uses per-atom values from
+This compute calculates a per-atom array with four columns, which can be
+accessed by indices 1--4 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.
 
diff --git a/doc/src/compute_dpd.rst b/doc/src/compute_dpd.rst
index bc6e1d2321..16fa9279ff 100644
--- a/doc/src/compute_dpd.rst
+++ b/doc/src/compute_dpd.rst
@@ -6,7 +6,7 @@ compute dpd command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID dpd
 
@@ -24,9 +24,9 @@ Description
 """""""""""
 
 Define a computation that accumulates the total internal conductive
-energy (:math:`U^{cond}`), the total internal mechanical energy
-(:math:`U^{mech}`), the total chemical energy (:math:`U^{chem}`)
-and the *harmonic* average of the internal temperature (:math:`\theta_{avg}`)
+energy (:math:`U^{\text{cond}}`), the total internal mechanical energy
+(:math:`U^{\text{mech}}`), the total chemical energy (:math:`U^\text{chem}`)
+and the *harmonic* average of the internal temperature (:math:`\theta_\text{avg}`)
 for the entire system of particles.  See the
 :doc:`compute dpd/atom <compute_dpd_atom>` command if you want
 per-particle internal energies and internal temperatures.
@@ -36,22 +36,24 @@ relations:
 
 .. math::
 
-   U^{cond} = & \displaystyle\sum_{i=1}^{N} u_{i}^{cond} \\
-   U^{mech} = & \displaystyle\sum_{i=1}^{N} u_{i}^{mech} \\
-   U^{chem} = & \displaystyle\sum_{i=1}^{N} u_{i}^{chem} \\
-          U = & \displaystyle\sum_{i=1}^{N} (u_{i}^{cond} + u_{i}^{mech} + u_{i}^{chem}) \\
-   \theta_{avg} = & (\frac{1}{N}\displaystyle\sum_{i=1}^{N} \frac{1}{\theta_{i}})^{-1} \\
+   U^\text{cond} = & \sum_{i=1}^{N} u_{i}^\text{cond} \\
+   U^\text{mech} = & \sum_{i=1}^{N} u_{i}^\text{mech} \\
+   U^\text{chem} = & \sum_{i=1}^{N} u_{i}^\text{chem} \\
+               U = & \sum_{i=1}^{N} (u_{i}^\text{cond}
+                     + u_{i}^\text{mech} + u_{i}^\text{chem}) \\
+   \theta_{avg} = & \biggl(\frac{1}{N}\sum_{i=1}^{N}
+                          \frac{1}{\theta_{i}}\biggr)^{-1} \\
 
-where :math:`N` is the number of particles in the system
+where :math:`N` is the number of particles in the system.
 
 ----------
 
 Output info
 """""""""""
 
-This compute calculates a global vector of length 5 (:math:`U^{cond}`,
-:math:`U^{mech}`, :math:`U^{chem}`, :math:`\theta_{avg}`, :math:`N`),
-which can be accessed by indices 1-5.
+This compute calculates a global vector of length 5 (:math:`U^\text{cond}`,
+:math:`U^\text{mech}`, :math:`U^\text{chem}`, :math:`\theta_\text{avg}`,
+:math:`N`), which can be accessed by indices 1 through 5.
 See the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
@@ -61,7 +63,8 @@ Restrictions
 """"""""""""
 
 This command is part of the DPD-REACT package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.
+See the :doc:`Build package <Build_package>` page for more info.
 
 This command also requires use of the :doc:`atom_style dpd <atom_style>`
 command.
diff --git a/doc/src/compute_dpd_atom.rst b/doc/src/compute_dpd_atom.rst
index 6104c4a273..7b38b8ff4f 100644
--- a/doc/src/compute_dpd_atom.rst
+++ b/doc/src/compute_dpd_atom.rst
@@ -6,7 +6,7 @@ compute dpd/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID dpd/atom
 
@@ -23,29 +23,28 @@ Examples
 Description
 """""""""""
 
-Define a computation that accesses the per-particle internal
-conductive energy (:math:`u^{cond}`), internal mechanical
-energy (:math:`u^{mech}`), internal chemical energy (:math:`u^{chem}`)
-and internal temperatures (:math:`\theta`) for each particle in a group.
+Define a computation that accesses the per-particle internal conductive energy
+(:math:`u^\text{cond}`), internal mechanical energy (:math:`u^\text{mech}`),
+internal chemical energy (:math:`u^\text{chem}`) and internal temperatures
+(:math:`\theta`) for each particle in a group.
 See the :doc:`compute dpd <compute_dpd>` command if you want the total
 internal conductive energy, the total internal mechanical energy, the
-total chemical energy and
-average internal temperature of the entire system or group of dpd
-particles.
+total chemical energy and average internal temperature of the entire system or
+group of dpd particles.
 
 Output info
 """""""""""
 
-This compute calculates a per-particle array with 4 columns (:math:`u^{cond}`,
-:math:`u^{mech}`, :math:`u^{chem}`, :math:`\theta`), which can be accessed
-by indices 1-4 by any
+This compute calculates a per-particle array with four columns
+(:math:`u^\text{cond}`, :math:`u^\text{mech}`, :math:`u^\text{chem}`,
+:math:`\theta`), which can be accessed by indices 1--4 by any
 command that uses per-particle values from a compute as input.  See
 the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
-The per-particle array values will be in energy (:math:`u^{cond}`,
-:math:`u^{mech}`, :math:`u^{chem}`)
-and temperature (:math:`theta`) :doc:`units <units>`.
+The per-particle array values will be in energy (:math:`u^\text{cond}`,
+:math:`u^\text{mech}`, :math:`u^\text{chem}`)
+and temperature (:math:`\theta`) :doc:`units <units>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_edpd_temp_atom.rst b/doc/src/compute_edpd_temp_atom.rst
index 3568a6364f..d376511ec0 100644
--- a/doc/src/compute_edpd_temp_atom.rst
+++ b/doc/src/compute_edpd_temp_atom.rst
@@ -6,7 +6,7 @@ compute edpd/temp/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID edpd/temp/atom
 
diff --git a/doc/src/compute_efield_atom.rst b/doc/src/compute_efield_atom.rst
index a3d2cb888d..1e63264b2a 100644
--- a/doc/src/compute_efield_atom.rst
+++ b/doc/src/compute_efield_atom.rst
@@ -6,12 +6,19 @@ compute efield/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
-   compute ID group-ID efield/atom
+   compute ID group-ID efield/atom keyword val
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * efield/atom = style name of this compute command
+* zero or more keyword/value pairs may be appended
+* keyword = *pair* or *kspace*
+
+  .. parsed-literal::
+
+     *pair* args = *yes* or *no*
+     *kspace* args = *yes* or *no*
 
 Examples
 """"""""
@@ -23,10 +30,10 @@ Examples
 
 Used in input scripts:
 
-   .. parsed-literal::
+.. parsed-literal::
 
-      examples/PACKAGES/dielectric/in.confined
-      examples/PACKAGES/dielectric/in.nopbc
+   examples/PACKAGES/dielectric/in.confined
+   examples/PACKAGES/dielectric/in.nopbc
 
 Description
 """""""""""
diff --git a/doc/src/compute_entropy_atom.rst b/doc/src/compute_entropy_atom.rst
index e3d585dfde..78f784ff75 100644
--- a/doc/src/compute_entropy_atom.rst
+++ b/doc/src/compute_entropy_atom.rst
@@ -6,24 +6,23 @@ compute entropy/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID entropy/atom sigma cutoff keyword value ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * entropy/atom = style name of this compute command
-* sigma = width of gaussians used in the g(r) smoothing
-* cutoff = cutoff for the g(r) calculation
+* sigma = width of Gaussians used in the :math:`g(r)` smoothing
+* cutoff = cutoff for the :math:`g(r)` calculation
 * one or more keyword/value pairs may be appended
 
 .. parsed-literal::
 
    keyword = *avg* or *local*
-     *avg* values = *yes* or *no* cutoff2
-       *yes* = average the pair entropy over neighbors
-       *no* = do not average the pair entropy over neighbors
+     *avg* args = neigh cutoff2
+       neigh value = *yes* or *no* = whether to average the pair entropy over neighbors
        cutoff2 = cutoff for the averaging over neighbors
-     *local* values = *yes* or *no* = use the local density around each atom to normalize the g(r)
+     *local* arg = *yes* or *no* = use the local density around each atom to normalize the g(r)
 
 Examples
 """"""""
@@ -53,31 +52,32 @@ This parameter for atom i is computed using the following formula from
 
    s_S^i=-2\pi\rho k_B \int\limits_0^{r_m} \left [ g(r) \ln g(r) - g(r) + 1 \right ] r^2 dr
 
-where r is a distance, g(r) is the radial distribution function of atom
-i and rho is the density of the system. The g(r) computed for each
-atom i can be noisy and therefore it is smoothed using:
+where :math:`r` is a distance, :math:`g(r)` is the radial distribution function
+of atom :math:`i`, and :math:`\rho` is the density of the system.
+The :math:`g(r)` computed for each atom :math:`i` can be noisy and therefore it
+is smoothed using
 
 .. math::
 
    g_m^i(r) = \frac{1}{4 \pi \rho r^2} \sum\limits_{j} \frac{1}{\sqrt{2 \pi \sigma^2}} e^{-(r-r_{ij})^2/(2\sigma^2)}
 
-where the sum in j goes through the neighbors of atom i, and :math:`\sigma`
-is a parameter to control the smoothing.
+where the sum over :math:`j` goes through the neighbors of atom :math:`i` and
+:math:`\sigma` is a parameter to control the smoothing.
 
 The input parameters are *sigma* the smoothing parameter :math:`\sigma`,
-and the *cutoff* for the calculation of g(r).
+and the *cutoff* for the calculation of :math:`g(r)`.
 
 If the keyword *avg* has the setting *yes*, then this compute also
-averages the parameter over the neighbors  of atom i according to:
+averages the parameter over the neighbors  of atom :math:`i` according to
 
 .. math::
 
-  \left< s_S^i \right>  = \frac{\sum_j s_S^j + s_S^i}{N + 1}
+  \left< s_S^i \right>  = \frac{\sum_j s_S^j + s_S^i}{N + 1},
 
-where the sum j goes over the neighbors of atom i and N is the number
-of neighbors. This procedure provides a sharper distinction between
-order and disorder environments. In this case the input parameter
-*cutoff2* is the cutoff for the averaging over the neighbors and
+where the sum over :math:`j` goes over the neighbors of atom :math:`i` and
+:math:`N` is the number of neighbors. This procedure provides a sharper
+distinction between order and disorder environments. In this case the input
+parameter *cutoff2* is the cutoff for the averaging over the neighbors and
 must also be specified.
 
 If the *avg yes* option is used, the effective cutoff of the neighbor
@@ -90,14 +90,14 @@ to increase the skin of the neighbor list with:
 
 See :doc:`neighbor <neighbor>` for details.
 
-If the *local yes* option is used, the g(r) is normalized by the
+If the *local yes* option is used, the :math:`g(r)` is normalized by the
 local density around each atom, that is to say the density around each
 atom  is the number of neighbors within the neighbor list cutoff divided
 by the corresponding volume. This option can be useful when dealing with
 inhomogeneous systems such as those that have surfaces.
 
 Here are typical input parameters for fcc aluminum (lattice
-constant 4.05 Angstroms),
+constant :math:`4.05~\mathrm{\mathring A}`),
 
 .. parsed-literal::
 
@@ -114,7 +114,8 @@ Output info
 
 By default, this compute calculates the pair entropy value for each
 atom as a per-atom vector, which can be accessed by any command that
-uses per-atom values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+uses per-atom values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The pair entropy values have units of the Boltzmann constant. They are
diff --git a/doc/src/compute_erotate_asphere.rst b/doc/src/compute_erotate_asphere.rst
index 2b4edc8017..35691d8c9a 100644
--- a/doc/src/compute_erotate_asphere.rst
+++ b/doc/src/compute_erotate_asphere.rst
@@ -6,7 +6,7 @@ compute erotate/asphere command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID erotate/asphere
 
@@ -30,9 +30,9 @@ ellipsoids, or line segments, or triangles.  See the
 for descriptions of these options.
 
 For all 3 types of particles, the rotational kinetic energy is
-computed as 1/2 I w\^2, where I is the inertia tensor for the
-aspherical particle and w is its angular velocity, which is computed
-from its angular momentum if needed.
+computed as :math:`\frac12 I \omega^2`, where :math:`I` is the inertia tensor
+for the aspherical particle and :math:`\omega` is its angular velocity, which
+is computed from its angular momentum if needed.
 
 .. note::
 
@@ -65,7 +65,7 @@ This compute requires that triangular particles atoms store a size and
 shape and quaternion orientation and angular momentum as defined by
 the :doc:`atom_style tri <atom_style>` command.
 
-All particles in the group must be finite-size.  They cannot be point
+All particles in the group must be of finite size.  They cannot be point
 particles.
 
 Related commands
diff --git a/doc/src/compute_erotate_rigid.rst b/doc/src/compute_erotate_rigid.rst
index acbcf5cb0c..b1342bf15e 100644
--- a/doc/src/compute_erotate_rigid.rst
+++ b/doc/src/compute_erotate_rigid.rst
@@ -6,7 +6,7 @@ compute erotate/rigid command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID erotate/rigid fix-ID
 
@@ -25,18 +25,20 @@ Description
 """""""""""
 
 Define a computation that calculates the rotational kinetic energy of
-a collection of rigid bodies, as defined by one of the :doc:`fix rigid <fix_rigid>` command variants.
+a collection of rigid bodies, as defined by one of the
+:doc:`fix rigid <fix_rigid>` command variants.
 
-The rotational energy of each rigid body is computed as 1/2 I Wbody\^2,
-where I is the inertia tensor for the rigid body, and Wbody is its
-angular velocity vector.  Both I and Wbody are in the frame of
-reference of the rigid body, i.e. I is diagonalized.
+The rotational energy of each rigid body is computed as
+:math:`\frac12 I \omega_\text{body}^2`,
+where :math:`I` is the inertia tensor for the rigid body and
+:math:`\omega_\text{body}` is its angular velocity vector.
+Both :math:`I` and :math:`\omega_\text{body}` are in the frame of
+reference of the rigid body (i.e., :math:`I` is diagonal).
 
 The *fix-ID* should be the ID of one of the :doc:`fix rigid <fix_rigid>`
 commands which defines the rigid bodies.  The group specified in the
 compute command is ignored.  The rotational energy of all the rigid
-bodies defined by the fix rigid command in included in the
-calculation.
+bodies defined by the fix rigid command in included in the calculation.
 
 Output info
 """""""""""
@@ -53,7 +55,8 @@ Restrictions
 """"""""""""
 
 This compute is part of the RIGID package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.  See the
+:doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_erotate_sphere.rst b/doc/src/compute_erotate_sphere.rst
index 6890f18212..aae37277a4 100644
--- a/doc/src/compute_erotate_sphere.rst
+++ b/doc/src/compute_erotate_sphere.rst
@@ -6,7 +6,7 @@ compute erotate/sphere command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID erotate/sphere
 
@@ -26,8 +26,9 @@ Description
 Define a computation that calculates the rotational kinetic energy of
 a group of spherical particles.
 
-The rotational energy is computed as 1/2 I w\^2, where I is the moment
-of inertia for a sphere and w is the particle's angular velocity.
+The rotational energy is computed as :math:`\frac12 I \omega^2`,
+where :math:`I` is the moment of inertia for a sphere and :math:`\omega`
+is the particle's angular velocity.
 
 .. note::
 
diff --git a/doc/src/compute_erotate_sphere_atom.rst b/doc/src/compute_erotate_sphere_atom.rst
index 76025b36f7..611cd83c01 100644
--- a/doc/src/compute_erotate_sphere_atom.rst
+++ b/doc/src/compute_erotate_sphere_atom.rst
@@ -6,7 +6,7 @@ compute erotate/sphere/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID erotate/sphere/atom
 
@@ -26,8 +26,9 @@ Description
 Define a computation that calculates the rotational kinetic energy for
 each particle in a group.
 
-The rotational energy is computed as 1/2 I w\^2, where I is the moment
-of inertia for a sphere and w is the particle's angular velocity.
+The rotational energy is computed as :math:`\frac12 I \omega^2`, where
+:math:`I` is the moment of inertia for a sphere and :math:`\omega` is the
+particle's angular velocity.
 
 .. note::
 
@@ -36,8 +37,7 @@ of inertia for a sphere and w is the particle's angular velocity.
    as in 3d.
 
 The value of the rotational kinetic energy will be 0.0 for atoms not
-in the specified compute group or for point particles with a radius =
-0.0.
+in the specified compute group or for point particles with a radius of 0.0.
 
 Output info
 """""""""""
diff --git a/doc/src/compute_event_displace.rst b/doc/src/compute_event_displace.rst
index 6cf04e83ba..43881460f4 100644
--- a/doc/src/compute_event_displace.rst
+++ b/doc/src/compute_event_displace.rst
@@ -6,7 +6,7 @@ compute event/displace command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID event/displace threshold
 
@@ -27,10 +27,9 @@ Description
 Define a computation that flags an "event" if any particle in the
 group has moved a distance greater than the specified threshold
 distance when compared to a previously stored reference state
-(i.e. the previous event).  This compute is typically used in
+(i.e., the previous event).  This compute is typically used in
 conjunction with the :doc:`prd <prd>` and :doc:`tad <tad>` commands,
-to detect if a transition
-to a new minimum energy basin has occurred.
+to detect if a transition to a new minimum energy basin has occurred.
 
 This value calculated by the compute is equal to 0 if no particle has
 moved far enough, and equal to 1 if one or more particles have moved
@@ -41,7 +40,7 @@ further than the threshold distance.
    If the system is undergoing significant center-of-mass motion,
    due to thermal motion, an external force, or an initial net momentum,
    then this compute will not be able to distinguish that motion from
-   local atom displacements and may generate "false positives."
+   local atom displacements and may generate "false positives".
 
 Output info
 """""""""""
diff --git a/doc/src/compute_fabric.rst b/doc/src/compute_fabric.rst
index 3ded3d7adc..f1a5d3d7f9 100644
--- a/doc/src/compute_fabric.rst
+++ b/doc/src/compute_fabric.rst
@@ -6,9 +6,9 @@ compute fabric command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
-   compute ID group-ID fabric cutoff attribute1 attribute2 ... keyword values ...
+   compute ID group-ID fabric cutoff attribute ... keyword values ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * fabric = style name of this compute command
@@ -20,6 +20,7 @@ Syntax
        *radius* = cutoffs determined based on atom diameters (atom style sphere)
 
 * one or more attributes may be appended
+* attribute = *contact* or *branch* or *force/normal* or *force/tangential*
 
   .. parsed-literal::
 
@@ -63,7 +64,7 @@ tangential force tensor. The contact tensor is calculated as
 
 .. math::
 
-   C_{ab}  =  \frac{15}{2} (\phi_{ab} - \mathrm{tr}(\phi) \delta_{ab})
+   C_{ab}  =  \frac{15}{2} (\phi_{ab} - \mathrm{Tr}(\phi) \delta_{ab})
 
 where :math:`a` and :math:`b` are the :math:`x`, :math:`y`, :math:`z`
 directions, :math:`\delta_{ab}` is the Kronecker delta function, and
@@ -75,13 +76,14 @@ the tensor :math:`\phi` is defined as
 
 where :math:`n` loops over the :math:`N_p` pair interactions in the simulation,
 :math:`r_{a}` is the :math:`a` component of the radial vector between the
-two pairwise interacting particles, and :math:`r` is the magnitude of the radial vector.
+two pairwise interacting particles, and :math:`r` is the magnitude of the
+radial vector.
 
 The branch tensor is calculated as
 
 .. math::
 
-   B_{ab}  =  \frac{15}{6 \mathrm{tr}(D)} (D_{ab} - \mathrm{tr}(D) \delta_{ab})
+   B_{ab}  =  \frac{15}{6 \mathrm{Tr}(D)} (D_{ab} - \mathrm{Tr}(D) \delta_{ab})
 
 where the tensor :math:`D` is defined as
 
@@ -91,14 +93,15 @@ where the tensor :math:`D` is defined as
                 \frac{1}{N_c (r^2 + C_{cd} r_c r_d)}
                 \frac{r_{a} r_{b}}{r}
 
-where :math:`N_c` is the total number of contacts in the system and the subscripts
-:math:`c` and :math:`d` indices are summed according to Einstein notation.
+where :math:`N_c` is the total number of contacts in the system and the
+subscripts :math:`c` and :math:`d` indices are summed according to Einstein
+notation.
 
 The normal force fabric tensor is calculated as
 
 .. math::
 
-   F^n_{ab}  =  \frac{15}{6 \mathrm{tr}(N)} (N_{ab} - \mathrm{tr}(N) \delta_{ab})
+   F^n_{ab}  =  \frac{15}{6\, \mathrm{Tr}(N)} (N_{ab} - \mathrm{Tr}(N) \delta_{ab})
 
 where the tensor :math:`N` is defined as
 
@@ -116,7 +119,7 @@ as
 
 .. math::
 
-   F^t_{ab}  =  \frac{15}{9 \mathrm{tr}(N)} (T_{ab} - \mathrm{tr}(T) \delta_{ab})
+   F^t_{ab}  =  \frac{15}{9\, \mathrm{Tr}(N)} (T_{ab} - \mathrm{Tr}(T) \delta_{ab})
 
 where the tensor :math:`T` is defined as
 
@@ -133,21 +136,23 @@ Interactions between two atoms are only included in calculations if the atom typ
 are in the two lists. Each list consists of a series of type
 ranges separated by commas. The range can be specified as a
 single numeric value, or a wildcard asterisk can be used to specify a range
-of values.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  For
-example, if M = the number of atom types, then an asterisk with no numeric
-values means all types from 1 to M.  A leading asterisk means all types
-from 1 to n (inclusive).  A trailing asterisk means all types from n to M
-(inclusive).  A middle asterisk means all types from m to n (inclusive).
-Multiple *type/include* keywords may be added.
+of values.  This takes the form "\*" or "\*n" or "m\*" or "m\*n".  For
+example, if :math:`M` is the number of atom types, then an asterisk with no
+numeric values means all types from 1 to :math:`M`.  A leading asterisk means
+all types from 1 to n (inclusive).  A trailing asterisk means all types from
+m to :math:`M` (inclusive).  A middle asterisk means all types from m to n
+(inclusive).  Multiple *type/include* keywords may be added.
 
 Output info
 """""""""""
 
-This compute calculates a local vector of doubles and a scalar. The vector stores the
-unique components of the first requested tensor in the order xx, yy, zz, xy, xz, yz
-followed by the same components for all subsequent tensors. The length of the vector
-is therefore six times the number of requested tensors. The scalar output is the
-number of pairwise interactions included in the calculation of the fabric tensor.
+This compute calculates a local vector of doubles and a scalar. The vector
+stores the unique components of the first requested tensor in the order
+:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`
+followed by the same components for all subsequent tensors.
+The length of the vector is therefore six times the number of requested
+tensors. The scalar output is the number of pairwise interactions included in
+the calculation of the fabric tensor.
 
 Restrictions
 """"""""""""
@@ -164,7 +169,7 @@ following fixes which add rigid-body constraints: :doc:`fix shake
 <fix_shake>`, :doc:`fix rattle <fix_shake>`, :doc:`fix rigid
 <fix_rigid>`, :doc:`fix rigid/small <fix_rigid>`. It does not support
 granular pair styles that extend beyond the contact of atomic radii
-(e.g. JKR and DMT).
+(e.g., JKR and DMT).
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_fep.rst b/doc/src/compute_fep.rst
index 5275716c45..481e4ead91 100644
--- a/doc/src/compute_fep.rst
+++ b/doc/src/compute_fep.rst
@@ -6,7 +6,7 @@ compute fep command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID fep temp attribute args ... keyword value ...
 
@@ -19,12 +19,12 @@ Syntax
   .. parsed-literal::
 
        *pair* args = pstyle pparam I J v_delta
-         pstyle = pair style name, e.g. lj/cut
+         pstyle = pair style name (e.g., *lj/cut*)
          pparam = parameter to perturb
          I,J = type pair(s) to set parameter for
          v_delta = variable with perturbation to apply (in the units of the parameter)
        *atom* args = aparam I v_delta
-         aparam = parameter to perturb
+         aparam = *charge* = parameter to perturb
          I = type to set parameter for
          v_delta = variable with perturbation to apply (in the units of the parameter)
 
@@ -37,8 +37,8 @@ Syntax
          *no* = ignore tail correction to pair energies (usually small in fep)
          *yes* = include tail correction to pair energies
        *volume* value = *no* or *yes*
-         *no* = ignore volume changes (e.g. in *NVE* or *NVT* trajectories)
-         *yes* = include volume changes (e.g. in *NpT* trajectories)
+         *no* = ignore volume changes (e.g., in *NVE* or *NVT* trajectories)
+         *yes* = include volume changes (e.g., in *NPT* trajectories)
 
 Examples
 """"""""
@@ -84,7 +84,7 @@ It is possible but not necessary that the coupling parameter (or a
 function thereof) appears as a multiplication factor of the potential
 energy. Therefore, this compute can apply perturbations to interaction
 parameters that are not directly proportional to the potential energy
-(e.g. :math:`\sigma` in Lennard-Jones potentials).
+(e.g., :math:`\sigma` in Lennard-Jones potentials).
 
 This command can be combined with :doc:`fix adapt <fix_adapt>` to
 perform multistage free-energy perturbation calculations along
@@ -92,9 +92,9 @@ stepwise alchemical transformations during a simulation run:
 
 .. math::
 
-   \Delta_0^1 A = \sum_{i=0}^{n-1} \Delta_{\lambda_i}^{\lambda_{i+1}} A = - kT
+   \Delta_0^1 A = \sum_{i=0}^{n-1} \Delta_{\lambda_i}^{\lambda_{i+1}} A = - k_B T
    \sum_{i=0}^{n-1} \ln \left< \exp \left( - \frac{U(\lambda_{i+1}) -
-   U(\lambda_i)}{kT} \right) \right>_{\lambda_i}
+   U(\lambda_i)}{k_B T} \right) \right>_{\lambda_i}
 
 This compute is suitable for the finite-difference thermodynamic
 integration (FDTI) method :ref:`(Mezei) <Mezei>`, which is based on an
@@ -107,7 +107,8 @@ perturbation method using a very small :math:`\delta`:
    A(\lambda)}{\partial\lambda} \right)_\lambda \mathrm{d}\lambda \approx
    \sum_{i=0}^{n-1} w_i \frac{A(\lambda_{i} + \delta) - A(\lambda_i)}{\delta}
 
-where :math:`w_i` are weights of a numerical quadrature. The :doc:`fix adapt <fix_adapt>` command can be used to define the stages of
+where :math:`w_i` are weights of a numerical quadrature. The
+:doc:`fix adapt <fix_adapt>` command can be used to define the stages of
 :math:`\lambda` at which the derivative is calculated and averaged.
 
 The compute fep calculates the exponential Boltzmann term and also the
@@ -125,14 +126,14 @@ the derivative of the potential energy with respect to :math:`\lambda`:
 
 Another technique to calculate free energy differences is the
 acceptance ratio method :ref:`(Bennet) <Bennet>`, which can be implemented
-by calculating the potential energy differences with :math:`\delta` = 1.0 on
+by calculating the potential energy differences with :math:`\delta = 1.0` on
 both the forward and reverse routes:
 
 .. math::
 
-   \left< \frac{1}{1 + \exp\left[\left(U_1 - U_0 - \Delta_0^1A \right) /kT
+   \left< \frac{1}{1 + \exp\left[\left(U_1 - U_0 - \Delta_0^1A \right) /k_B T
    \right]} \right>_0 = \left< \frac{1}{1 + \exp\left[\left(U_0 - U_1 +
-   \Delta_0^1A \right) /kT \right]} \right>_1
+   \Delta_0^1A \right) /k_B T \right]} \right>_1
 
 The value of the free energy difference is determined by numerical
 root finding to establish the equality.
@@ -226,17 +227,17 @@ the pair\_\*.cpp file associated with the potential.
 
 Similar to the :doc:`pair_coeff <pair_coeff>` command, I and J can be
 specified in one of two ways.  Explicit numeric values can be used for
-each, as in the first example above.  I <= J is required.  LAMMPS sets
+each, as in the first example above.  I :math:`\le` J is required.  LAMMPS sets
 the coefficients for the symmetric J,I interaction to the same
 values. A wild-card asterisk can be used in place of or in conjunction
 with the I,J arguments to set the coefficients for multiple pairs of
-atom types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N =
-the number of atom types, then an asterisk with no numeric values
-means all types from 1 to N.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from n to N
+atom types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If
+:math:`N` is the number of atom types, then an asterisk with no numeric values
+means all types from 1 to :math:`N`.   A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
+(inclusive).  Note that only type pairs with I :math:`\le` J are considered; if
+asterisks imply type pairs where J :math:`<` I, they are ignored.
 
 If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is being
 used, then the *pstyle* will be a sub-style name.  You must specify
@@ -275,8 +276,8 @@ trajectories during which the volume fluctuates or changes :ref:`(Allen and Tild
 
 .. math::
 
-   \Delta_0^1 A = - kT \sum_{i=0}^{n-1} \ln \frac{\left< V \exp \left( -
-   \frac{U(\lambda_{i+1}) - U(\lambda_i)}{kT} \right)
+   \Delta_0^1 A = - k_B T \sum_{i=0}^{n-1} \ln \frac{\left< V \exp \left( -
+   \frac{U(\lambda_{i+1}) - U(\lambda_i)}{k_B T} \right)
    \right>_{\lambda_i}}{\left< V \right>_{\lambda_i}}
 
 ----------
@@ -286,8 +287,8 @@ Output info
 
 This compute calculates a global vector of length 3 which contains the
 energy difference ( :math:`U_1-U_0` ) as c_ID[1], the
-Boltzmann factor :math:`\exp(-(U_1-U_0)/kT)`, or
-:math:`V \exp(-(U_1-U_0)/kT)`, as c_ID[2] and the
+Boltzmann factor :math:`\exp(-(U_1-U_0)/k_B T)`, or
+:math:`V \exp(-(U_1-U_0)/k_B T)`, as c_ID[2] and the
 volume of the simulation box :math:`V` as c_ID[3]. :math:`U_1` is the
 pair potential energy obtained with the perturbed parameters and
 :math:`U_0` is the pair potential energy obtained with the
diff --git a/doc/src/compute_fep_ta.rst b/doc/src/compute_fep_ta.rst
index eeb4a10915..1fe89194ca 100644
--- a/doc/src/compute_fep_ta.rst
+++ b/doc/src/compute_fep_ta.rst
@@ -6,7 +6,7 @@ compute fep/ta command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID fep/ta temp plane scale_factor keyword value ...
 
@@ -20,9 +20,9 @@ Syntax
 
   .. parsed-literal::
 
-       *tail* value = *no* or *yes*
-         *no* = ignore tail correction to pair energies (usually small in fep)
-         *yes* = include tail correction to pair energies
+     *tail* value = *no* or *yes*
+       *no* = ignore tail correction to pair energies (usually small in fep)
+       *yes* = include tail correction to pair energies
 
 Examples
 """"""""
@@ -42,11 +42,12 @@ in a single simulation:
 .. math::
 
    \gamma = \lim_{\Delta \mathcal{A} \to 0} \left( \frac{\Delta A_{0 \to 1 }}{\Delta \mathcal{A}}\right)_{N,V,T}
-   = - \frac{kT}{\Delta \mathcal{A}} \ln \left< \exp(-(U_1 - U_0)/kT) \right>_0
+   = - \frac{k_B T}{\Delta \mathcal{A}} \ln \left\langle \exp\left(\frac{-(U_1 - U_0)}{k_B T}\right) \right\rangle_0
 
 During the perturbation, both axes of *plane* are scaled by multiplying
-:math:`\sqrt{scale\_factor}`, while the other axis divided by
-*scale_factor* such that the overall volume of the system is maintained.
+:math:`\sqrt{\mathrm{scale\_factor}}`, while the other axis divided by
+:math:`\mathrm{scale\_factor}` such that the overall volume of the system is
+maintained.
 
 The *tail* keyword controls the calculation of the tail correction to
 "van der Waals" pair energies beyond the cutoff, if this has been
@@ -60,8 +61,8 @@ Output info
 """""""""""
 
 This compute calculates a global vector of length 3 which contains the
-energy difference ( :math:`U_1-U_0` ) as c_ID[1], the Boltzmann factor
-:math:`\exp(-(U_1-U_0)/kT)`, as c_ID[2] and the change in the *plane*
+energy difference :math:`(U_1-U_0)` as c_ID[1], the Boltzmann factor
+:math:`\exp\bigl(-(U_1-U_0)/k_B T\bigr)`, as c_ID[2] and the change in the *plane*
 area :math:`\Delta \mathcal{A}` as c_ID[3]. :math:`U_1` is the potential
 energy of the perturbed state and :math:`U_0` is the potential energy of
 the reference state.  The energies include kspace terms if these are
diff --git a/doc/src/compute_global_atom.rst b/doc/src/compute_global_atom.rst
index 1ee4abdde0..b013a6f270 100644
--- a/doc/src/compute_global_atom.rst
+++ b/doc/src/compute_global_atom.rst
@@ -6,7 +6,7 @@ compute global/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID style index input1 input2 ...
 
@@ -55,18 +55,20 @@ reference a global vector or array from a :doc:`compute <compute>` or
 :doc:`fix <fix>` or the evaluation of an vector-style
 :doc:`variable <variable>`.  Details are given below.
 
-The *index* value for an atom is used as a index I (from 1 to N) into
-the vector associated with each of the input values.  The Ith value
+The *index* value for an atom is used as an index :math:`I` (from 1 to
+:math:`N`, where :math:`N` is the number of atoms) into the vector
+associated with each of the input values.  The :math:`I`\ th value
 from the input vector becomes one output value for that atom.  If the
-atom is not in the specified group, or the index I < 1 or I > M, where
-M is the actual length of the input vector, then an output value of
-0.0 is assigned to the atom.
+atom is not in the specified group, or the index :math:`I < 1` or
+:math:`I > M`, where :math:`M` is the actual length of the input vector,
+then an output value of 0.0 is assigned to the atom.
 
 An example of how this command is useful, is in the context of
 "chunks" which are static or dynamic subsets of atoms.  The :doc:`compute chunk/atom <compute_chunk_atom>` command assigns unique chunk IDs
-to each atom.  It's output can be used as the *index* parameter for
+to each atom.  Its output can be used as the *index* parameter for
 this command.  Various other computes with "chunk" in their style
-name, such as :doc:`compute com/chunk <compute_com_chunk>` or :doc:`compute msd/chunk <compute_msd_chunk>`, calculate properties for each
+name, such as :doc:`compute com/chunk <compute_com_chunk>` or
+:doc:`compute msd/chunk <compute_msd_chunk>`, calculate properties for each
 chunk.  The output of these commands are global vectors or arrays,
 with one or more values per chunk, and can be used as input values for
 this command.  This command will then assign the global chunk value to
@@ -102,17 +104,18 @@ they work.
 Note that for input values from a compute or fix, the bracketed index
 I can be specified using a wildcard asterisk with the index to
 effectively specify multiple values.  This takes the form "\*" or "\*n"
-or "n\*" or "m\*n".  If N = the size of the vector (for *mode* = scalar)
+or "m\*" or "m\*n".  If :math:`N` is the size of the vector
+(for *mode* = scalar)
 or the number of columns in the array (for *mode* = vector), then an
-asterisk with no numeric values means all indices from 1 to N.  A
-leading asterisk means all indices from 1 to n (inclusive).  A
-trailing asterisk means all indices from n to N (inclusive).  A middle
-asterisk means all indices from m to n (inclusive).
+asterisk with no numeric values means all indices from 1 to :math:`N`.
+A leading asterisk means all indices from 1 to n (inclusive).  A
+trailing asterisk means all indices from m to :math:`N` (inclusive).
+A middle asterisk 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 compute global/atom commands
-are equivalent, since the :doc:`compute com/chunk <compute_com_chunk>`
-command creates a global array with 3 columns:
+had been listed one by one. For example, the following two compute global/atom
+commands are equivalent, since the :doc:`compute com/chunk <compute_com_chunk>`
+command creates a global array with three columns:
 
 .. code-block:: LAMMPS
 
@@ -124,14 +127,14 @@ command creates a global array with 3 columns:
 ----------
 
 This section explains the *index* parameter.  Note that it must
-reference per-atom values, as contrasted with the *input* values which
+reference per-atom values, as contrasted with the *input* values, which
 must reference global values.
 
 Note that all of these options generate floating point values.  When
 they are used as an index into the specified input vectors, they
 simple rounded down to convert the value to integer indices.  The
-final values should range from 1 to N (inclusive), since they are used
-to access values from N-length vectors.
+final values should range from 1 to :math:`N` (inclusive), since they are used
+to access values from :math:`N`-length vectors.
 
 If *index* begins with "c\_", a compute ID must follow which has been
 previously defined in the input script.  The compute must generate
@@ -177,7 +180,8 @@ global vector or array.  See the individual :doc:`compute <compute>` doc
 page for details.  If no bracketed integer is appended, the vector
 calculated by the compute is used.  If a bracketed integer is
 appended, the Ith column of the 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
+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 asterisk to effectively specify
 multiple values.
 
diff --git a/doc/src/compute_group_group.rst b/doc/src/compute_group_group.rst
index d361bc806d..b4eccf959f 100644
--- a/doc/src/compute_group_group.rst
+++ b/doc/src/compute_group_group.rst
@@ -6,7 +6,7 @@ compute group/group command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID group/group group2-ID keyword value ...
 
@@ -102,19 +102,20 @@ frequently.
 
    If you have a bonded system, then the settings of
    :doc:`special_bonds <special_bonds>` command can remove pairwise
-   interactions between atoms in the same bond, angle, or dihedral.  This
-   is the default setting for the :doc:`special_bonds <special_bonds>`
-   command, and means those pairwise interactions do not appear in the
-   neighbor list.  Because this compute uses a neighbor list, it also
-   means those pairs will not be included in the group/group interaction.
-   This does not apply when using long-range coulomb interactions
-   (\ *coul/long*, *coul/msm*, *coul/wolf* or similar.  One way to get
-   around this would be to set special_bond scaling factors to very tiny
-   numbers that are not exactly zero (e.g. 1.0e-50). Another workaround
-   is to write a dump file, and use the :doc:`rerun <rerun>` command to
-   compute the group/group interactions for snapshots in the dump file.
-   The rerun script can use a :doc:`special_bonds <special_bonds>` command
-   that includes all pairs in the neighbor list.
+   interactions between atoms in the same bond, angle, or dihedral.  This is
+   the default setting for the :doc:`special_bonds <special_bonds>` command,
+   and means those pairwise interactions do not appear in the neighbor list.
+   Because this compute uses a neighbor list, it also means those pairs will
+   not be included in the group/group interaction.  This does not apply when
+   using long-range Coulomb interactions
+   (\ *coul/long*, *coul/msm*, *coul/wolf* or similar).  One way to get
+   around this would be to set *special_bond* scaling factors to very tiny
+   numbers that are not exactly zero (e.g., :math:`1.0 \times 10^{-50}`).
+   Another workaround would be to write a dump file and use the
+   :doc:`rerun <rerun>` command to compute the group/group interactions for
+   snapshots in the dump file. The rerun script can use a
+   :doc:`special_bonds <special_bonds>` command that includes all pairs in the
+   neighbor list.
 
 If you desire a breakdown of the interactions into a pairwise and
 Kspace component, simply invoke the compute twice with the appropriate
@@ -132,9 +133,10 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the energy) and a global
-vector of length 3 (force), which can be accessed by indices 1-3.
+vector of length 3 (force), which can be accessed by indices 1--3.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 Both the scalar and vector values calculated by this compute are
@@ -145,7 +147,7 @@ Restrictions
 """"""""""""
 
 Not all pair styles can be evaluated in a pairwise mode as required by
-this compute.  For example, 3-body and other many-body potentials,
+this compute.  For example, three-body and other many-body potentials,
 such as :doc:`Tersoff <pair_tersoff>` and
 :doc:`Stillinger-Weber <pair_sw>` cannot be used.  :doc:`EAM <pair_eam>`
 potentials will re-use previously computed embedding term contributions,
diff --git a/doc/src/compute_gyration.rst b/doc/src/compute_gyration.rst
index 18c46f4772..eaefc3abbb 100644
--- a/doc/src/compute_gyration.rst
+++ b/doc/src/compute_gyration.rst
@@ -6,7 +6,7 @@ compute gyration command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID gyration
 
@@ -23,51 +23,54 @@ Examples
 Description
 """""""""""
 
-Define a computation that calculates the radius of gyration Rg of the
+Define a computation that calculates the radius of gyration :math:`R_g` of the
 group of atoms, including all effects due to atoms passing through
 periodic boundaries.
 
-Rg is a measure of the size of the group of atoms, and is computed as
-the square root of the Rg\^2 value in this formula
+:math:`R_g` is a measure of the size of the group of atoms, and is computed as
+the square root of the :math:`R_g^2` value in this formula
 
 .. math::
 
- {R_g}^2 = \frac{1}{M} \sum_i m_i (r_i - r_{cm})^2
+   R_g^2 = \frac{1}{M} \sum_i m_i (r_i - r_{\text{cm}})^2
 
-where :math:`M` is the total mass of the group, :math:`r_{cm}` is the
+where :math:`M` is the total mass of the group, :math:`r_{\text{cm}}` is the
 center-of-mass position of the group, and the sum is over all atoms in
 the group.
 
-A :math:`{R_g}^2` tensor, stored as a 6-element vector, is also calculated
+A :math:`R_g^2` tensor, stored as a 6-element vector, is also calculated
 by this compute.  The formula for the components of the tensor is the
-same as the above formula, except that :math:`(r_i - r_{cm})^2` is replaced
-by :math:`(r_{i,x} - r_{cm,x}) \cdot (r_{i,y} - r_{cm,y})` for the xy component,
-and so on.  The 6 components of the vector are ordered xx, yy, zz, xy, xz, yz.
-Note that unlike the scalar :math:`R_g`, each of the 6 values of the tensor
+same as the above formula, except that :math:`(r_i - r_{\text{cm}})^2` is
+replaced by
+:math:`(r_{i,x} - r_{\text{cm},x}) \cdot (r_{i,y} - r_{\text{cm},y})` for the
+:math:`xy` component, and so on.  The six components of the vector are ordered
+:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
+Note that unlike the scalar :math:`R_g`, each of the six values of the tensor
 is effectively a "squared" value, since the cross-terms may be negative
-and taking a sqrt() would be invalid.
+and taking a square root would be invalid.
 
 .. note::
 
    The coordinates of an atom contribute to :math:`R_g` in "unwrapped" form,
-   by using the image flags associated with each atom.  See the :doc:`dump custom <dump>` command for a discussion of "unwrapped" coordinates.
+   by using the image flags associated with each atom.  See the
+   :doc:`dump custom <dump>` command for a discussion of "unwrapped" coordinates.
    See the Atoms section of the :doc:`read_data <read_data>` command for a
    discussion of image flags and how they are set for each atom.  You can
-   reset the image flags (e.g. to 0) before invoking this compute by
+   reset the image flags (e.g., to 0) before invoking this compute by
    using the :doc:`set image <set>` command.
 
 Output info
 """""""""""
 
 This compute calculates a global scalar (:math:`R_g`) and a global vector of
-length 6 (:math:`{R_g}^2` tensor), which can be accessed by indices 1-6.  These
+length 6 (:math:`R_g^2` tensor), which can be accessed by indices 1--6.  These
 values can be used by any command that uses a global scalar value or
 vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The scalar and vector values calculated by this compute are
 "intensive".  The scalar and vector values will be in distance and
-distance\^2 :doc:`units <units>` respectively.
+distance\ :math:`^2` :doc:`units <units>`, respectively.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_gyration_chunk.rst b/doc/src/compute_gyration_chunk.rst
index 0255d4f95a..e7517cdbcd 100644
--- a/doc/src/compute_gyration_chunk.rst
+++ b/doc/src/compute_gyration_chunk.rst
@@ -6,7 +6,7 @@ compute gyration/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID gyration/chunk chunkID keyword value ...
 
@@ -31,28 +31,31 @@ Examples
 Description
 """""""""""
 
-Define a computation that calculates the radius of gyration Rg for
+Define a computation that calculates the radius of gyration :math:`R_g` for
 multiple chunks of atoms.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
+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>` and :doc:`Howto chunk <Howto_chunk>`
+molecule or atoms in a spatial bin.
+See the :doc:`compute chunk/atom <compute_chunk_atom>` and
+:doc:`Howto chunk <Howto_chunk>`
 doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
-This compute calculates the radius of gyration Rg for each chunk,
+This compute calculates the radius of gyration :math:`R_g` for each chunk,
 which includes all effects due to atoms passing through periodic
 boundaries.
 
-Rg is a measure of the size of a chunk, and is computed by this
+:math:`R_g` is a measure of the size of a chunk, and is computed by the
 formula
 
 .. math::
 
- {R_g}^2 = \frac{1}{M} \sum_i m_i (r_i - r_{cm})^2
+   R_g^2 = \frac{1}{M} \sum_i m_i (r_i - r_{\text{cm}})^2
 
-where :math:`M` is the total mass of the chunk, :math:`r_{cm}` is
+where :math:`M` is the total mass of the chunk, :math:`r_{\text{cm}}` is
 the center-of-mass position of the chunk, and the sum is over all atoms in the
 chunk.
 
@@ -64,13 +67,13 @@ thus also not contribute to this calculation.  You can specify the
 "all" group for this command if you simply want to include atoms with
 non-zero chunk IDs.
 
-If the *tensor* keyword is specified, then the scalar Rg value is not
-calculated, but an Rg tensor is instead calculated for each chunk.
+If the *tensor* keyword is specified, then the scalar :math:`R_g` value is not
+calculated, but an :math:`R_g` tensor is instead calculated for each chunk.
 The formula for the components of the tensor is the same as the above
-formula, except that :math:`(r_i - r_{cm})^2` is replaced by
-:math:`(r_{i,x} - r_{cm,x}) \cdot (r_{i,y} - r_{cm,y})` for the xy
-component, and so on.  The 6 components of the tensor are
-ordered xx, yy, zz, xy, xz, yz.
+formula, except that :math:`(r_i - r_{\text{cm}})^2` is replaced by
+:math:`(r_{i,x} - r_{\text{cm},x}) \cdot (r_{i,y} - r_{\text{cm},y})` for the
+:math:`xy` component, and so on.  The six components of the tensor are
+ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 .. note::
 
@@ -79,7 +82,7 @@ ordered xx, yy, zz, xy, xz, yz.
    command for a discussion of "unwrapped" coordinates.
    See the Atoms section of the :doc:`read_data <read_data>` command for a
    discussion of image flags and how they are set for each atom.  You can
-   reset the image flags (e.g. to 0) before invoking this compute by
+   reset the image flags (e.g., to 0) before invoking this compute by
    using the :doc:`set image <set>` command.
 
 The simplest way to output the results of the compute gyration/chunk
@@ -98,8 +101,9 @@ Output info
 This compute calculates a global vector if the *tensor* keyword is not
 specified and a global array if it is.  The length of the vector or
 number of rows in the array = the number of chunks *Nchunk* as
-calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  If the *tensor* keyword
-is specified, the global array has 6 columns.  The vector or array can
+calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>`
+command.  If the *tensor* keyword is specified, the global array has six
+columns.  The vector or array can
 be accessed by any command that uses global values from a compute as
 input.  See the :doc:`Howto output <Howto_output>` page for an
 overview of LAMMPS output options.
diff --git a/doc/src/compute_gyration_shape.rst b/doc/src/compute_gyration_shape.rst
index 8eee14e787..2cbffbbdf4 100644
--- a/doc/src/compute_gyration_shape.rst
+++ b/doc/src/compute_gyration_shape.rst
@@ -6,7 +6,7 @@ compute gyration/shape command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID gyration/shape compute-ID
 
@@ -28,30 +28,33 @@ Define a computation that calculates the eigenvalues of the gyration tensor of a
 group of atoms and three shape parameters. The computation includes all effects
 due to atoms passing through periodic boundaries.
 
-The three computed shape parameters are the asphericity, b, the acylindricity, c,
-and the relative shape anisotropy, k:
+The three computed shape parameters are the asphericity, :math:`b`,
+the acylindricity, :math:`c`, and the relative shape anisotropy, :math:`k`,
+viz.,
 
 .. math::
 
- c = & l_z - 0.5(l_y+l_x) \\
- b = & l_y - l_x \\
- k = & \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2}
+ b &= l_z - \frac12(l_y+l_x) \\
+ c &= l_y - l_x \\
+ k &= \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2}
 
-where :math:`l_x` <= :math:`l_y` <= :math:`l_z` are the three eigenvalues of the gyration tensor. A general description
-of these parameters is provided in :ref:`(Mattice) <Mattice1>` while an application to polymer systems
+where :math:`l_x \le l_y \le l_z` are the three eigenvalues of the gyration
+tensor. A general description of these parameters is provided in
+:ref:`(Mattice) <Mattice1>` while an application to polymer systems
 can be found in :ref:`(Theodorou) <Theodorou1>`.
-The asphericity  is always non-negative and zero only when the three principal
-moments are equal. This zero condition is met when the distribution of particles
-is spherically symmetric (hence the name asphericity) but also whenever the particle
-distribution is symmetric with respect to the three coordinate axes, e.g.,
-when the particles are distributed uniformly on a cube, tetrahedron or other Platonic
-solid. The acylindricity is always non-negative and zero only when the two principal
-moments are equal. This zero condition is met when the distribution of particles is
-cylindrically symmetric (hence the name, acylindricity), but also whenever the particle
-distribution is symmetric with respect to the two coordinate axes, e.g., when the
-particles are distributed uniformly on a regular prism. the relative shape anisotropy
-is bounded between zero (if all points are spherically symmetric) and one
-(if all points lie on a line).
+The asphericity is always non-negative and zero only when the three principal
+moments are equal. This zero condition is met when the distribution of
+particles is spherically symmetric (hence the name asphericity) but also
+whenever the particle distribution is symmetric with respect to the three
+coordinate axes (e.g., when the particles are distributed uniformly on a cube,
+tetrahedron or other Platonic solid). The acylindricity is always non-negative
+and zero only when the two principal moments are equal. This zero condition is
+met when the distribution of particles is cylindrically symmetric (hence the
+name, acylindricity), but also whenever the particle distribution is symmetric
+with respect to the two coordinate axes (e.g., when the
+particles are distributed uniformly on a regular prism).
+The relative shape anisotropy is bounded between zero (if all points are
+spherically symmetric) and one (if all points lie on a line).
 
 .. note::
 
@@ -60,22 +63,23 @@ is bounded between zero (if all points are spherically symmetric) and one
    See the :doc:`dump custom <dump>` command for a discussion of "unwrapped"
    coordinates. See the Atoms section of the :doc:`read_data <read_data>`
    command for a discussion of image flags and how they are set for each
-   atom.  You can reset the image flags (e.g. to 0) before invoking this
+   atom.  You can reset the image flags (e.g., to 0) before invoking this
    compute by using the :doc:`set image <set>` command.
 
 Output info
 """""""""""
 
-This compute calculates a global vector of
-length 6, which can be accessed by indices 1-6. The first three values are the
-eigenvalues of the gyration tensor followed by the asphericity, the acylindricity
-and the relative shape anisotropy.  The computed values can be used by any command
-that uses global  vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+This compute calculates a global vector of length 6, which can be accessed by
+indices 1--6. The first three values are the eigenvalues of the gyration tensor
+followed by the asphericity, the acylindricity and the relative shape
+anisotropy.  The computed values can be used by any command that uses global
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The vector values calculated by this compute are
 "intensive".  The first five vector values will be in
-distance\^2 :doc:`units <units>` while the sixth one is dimensionless.
+distance\ :math:`2` :doc:`units <units>` while the sixth one is dimensionless.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_gyration_shape_chunk.rst b/doc/src/compute_gyration_shape_chunk.rst
index f9d9df8db0..62a25b05a3 100644
--- a/doc/src/compute_gyration_shape_chunk.rst
+++ b/doc/src/compute_gyration_shape_chunk.rst
@@ -6,7 +6,7 @@ compute gyration/shape/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID gyration/shape/chunk compute-ID
 
@@ -28,28 +28,32 @@ Define a computation that calculates the eigenvalues of the gyration tensor and
 three shape parameters of multiple chunks of atoms. The computation includes
 all effects due to atoms passing through periodic boundaries.
 
-The three computed shape parameters are the asphericity, b, the acylindricity, c,
-and the relative shape anisotropy, k:
+The three computed shape parameters are the asphericity, :math:`b`,
+the acylindricity, :math:`c`, and the relative shape anisotropy, :math:`k`,
+viz.,
 
 .. math::
 
- c = & l_z - 0.5(l_y+l_x) \\
- b = & l_y - l_x \\
- k = & \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2}
+ b &= l_z - \frac12(l_y+l_x) \\
+ c &= l_y - l_x \\
+ k &= \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2}
 
-where :math:`l_x` <= :math:`l_y` <= :math:`l_z` are the three eigenvalues of the gyration tensor. A general description
-of these parameters is provided in :ref:`(Mattice) <Mattice2>` while an application to polymer systems
-can be found in :ref:`(Theodorou) <Theodorou2>`. The asphericity  is always non-negative and zero
-only when the three principal moments are equal. This zero condition is met when the distribution
-of particles is spherically symmetric (hence the name asphericity) but also whenever the particle
-distribution is symmetric with respect to the three coordinate axes, e.g.,
-when the particles are distributed uniformly on a cube, tetrahedron or other Platonic
-solid. The acylindricity is always non-negative and zero only when the two principal
-moments are equal. This zero condition is met when the distribution of particles is
-cylindrically symmetric (hence the name, acylindricity), but also whenever the particle
-distribution is symmetric with respect to the two coordinate axes, e.g., when the
-particles are distributed uniformly on a regular prism. the relative shape anisotropy
-is bounded between zero (if all points are spherically symmetric) and one
+where :math:`l_x \le l_y \le l_z` are the three eigenvalues of the gyration
+tensor. A general description of these parameters is provided in
+:ref:`(Mattice) <Mattice2>` while an application to polymer systems
+can be found in :ref:`(Theodorou) <Theodorou2>`. The asphericity is always
+non-negative and zero only when the three principal moments are equal.
+This zero condition is met when the distribution of particles is spherically
+symmetric (hence the name asphericity) but also whenever the particle
+distribution is symmetric with respect to the three coordinate axes (e.g.,
+when the particles are distributed uniformly on a cube, tetrahedron, or other
+Platonic solid). The acylindricity is always non-negative and zero only when
+the two principal moments are equal. This zero condition is met when the
+distribution of particles is cylindrically symmetric (hence the name,
+acylindricity), but also whenever the particle distribution is symmetric with
+respect to the two coordinate axes (e.g., when the particles are distributed
+uniformly on a regular prism). The relative shape anisotropy
+is bounded between 0 (if all points are spherically symmetric) and 1
 (if all points lie on a line).
 
 The tensor keyword must be specified in the compute gyration/chunk command.
@@ -61,22 +65,23 @@ The tensor keyword must be specified in the compute gyration/chunk command.
    See the :doc:`dump custom <dump>` command for a discussion of "unwrapped"
    coordinates. See the Atoms section of the :doc:`read_data <read_data>`
    command for a discussion of image flags and how they are set for each
-   atom.  You can reset the image flags (e.g. to 0) before invoking this
+   atom.  You can reset the image flags (e.g., to 0) before invoking this
    compute by using the :doc:`set image <set>` command.
 
 Output info
 """""""""""
 
 This compute calculates a global array with six columns,
-which can be accessed by indices 1-6. The first three columns are the
-eigenvalues of the gyration tensor followed by the asphericity, the acylindricity
-and the relative shape anisotropy.  The computed values can be used by any command
-that uses global array values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+which can be accessed by indices 1--6. The first three columns are the
+eigenvalues of the gyration tensor followed by the asphericity, the
+acylindricity and the relative shape anisotropy.  The computed values can be
+used by any command that uses global array values from a compute as input.
+See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
+output options.
 
 The array calculated by this compute is
 "intensive".  The first five columns will be in
-distance\^2 :doc:`units <units>` while the sixth one is dimensionless.
+distance\ :math:`^2` :doc:`units <units>` while the sixth one is dimensionless.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_heat_flux.rst b/doc/src/compute_heat_flux.rst
index 56975adc70..b88cb76260 100644
--- a/doc/src/compute_heat_flux.rst
+++ b/doc/src/compute_heat_flux.rst
@@ -6,7 +6,7 @@ compute heat/flux command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID heat/flux ke-ID pe-ID stress-ID
 
@@ -28,13 +28,13 @@ Description
 
 Define a computation that calculates the heat flux vector based on
 contributions from atoms in the specified group.  This can be used by
-itself to measure the heat flux through a set of atoms (e.g. a region
+itself to measure the heat flux through a set of atoms (e.g., a region
 between two thermostatted reservoirs held at different temperatures),
 or to calculate a thermal conductivity using the equilibrium
 Green-Kubo formalism.
 
 For other non-equilibrium ways to compute a thermal conductivity, see
-the :doc:`Howto kappa <Howto_kappa>` doc page..  These include use of
+the :doc:`Howto kappa <Howto_kappa>` doc page.  These include use of
 the :doc:`fix thermal/conductivity <fix_thermal_conductivity>` command
 for the Muller-Plathe method.  Or the :doc:`fix heat <fix_heat>` command
 which can add or subtract heat from groups of atoms.
@@ -52,12 +52,12 @@ third calculates per-atom stress (\ *stress-ID*\ ).
    (or any group whose atoms are superset of the atoms in this compute's
    group).  LAMMPS does not check for this.
 
-In case of two-body interactions, the heat flux is defined as:
+In case of two-body interactions, the heat flux :math:`\mathbf{J}` is defined as
 
 .. math::
    \mathbf{J} &= \frac{1}{V} \left[ \sum_i e_i \mathbf{v}_i - \sum_{i} \mathbf{S}_{i} \mathbf{v}_i \right] \\
    &= \frac{1}{V} \left[ \sum_i e_i \mathbf{v}_i + \sum_{i<j} \left( \mathbf{F}_{ij} \cdot \mathbf{v}_j \right) \mathbf{r}_{ij} \right] \\
-   &= \frac{1}{V} \left[ \sum_i e_i \mathbf{v}_i + \frac{1}{2} \sum_{i<j} \left( \mathbf{F}_{ij} \cdot \left(\mathbf{v}_i + \mathbf{v}_j \right)  \right) \mathbf{r}_{ij} \right]
+   &= \frac{1}{V} \left[ \sum_i e_i \mathbf{v}_i + \frac{1}{2} \sum_{i<j} \bigl( \mathbf{F}_{ij} \cdot \left(\mathbf{v}_i + \mathbf{v}_j \right) \bigr) \mathbf{r}_{ij} \right]
 
 :math:`e_i` in the first term of the equation
 is the per-atom energy (potential and kinetic).
@@ -68,12 +68,12 @@ See :doc:`compute stress/atom <compute_stress_atom>`
 and :doc:`compute centroid/stress/atom <compute_stress_atom>`
 for possible definitions of atomic stress :math:`\mathbf{S}_i`
 in the case of bonded and many-body interactions.
-The tensor multiplies :math:`\mathbf{v}_i` as a 3x3 matrix-vector multiply
+The tensor multiplies :math:`\mathbf{v}_i` by a :math:`3\times3` matrix
 to yield a vector.
-Note that as discussed below, the 1/:math:`{V}` scaling factor in the
-equation for :math:`\mathbf{J}` is NOT included in the calculation performed by
-these computes; you need to add it for a volume appropriate to the atoms
-included in the calculation.
+Note that as discussed below, the :math:`1/V` scaling factor in the
+equation for :math:`\mathbf{J}` is **not** included in the calculation
+performed by these computes; you need to add it for a volume appropriate to the
+atoms included in the calculation.
 
 .. note::
 
@@ -103,7 +103,7 @@ included in the calculation.
    contribution when computed via :doc:`compute stress/atom <compute_stress_atom>`
    are highly unphysical and should not be used.
 
-The Green-Kubo formulas relate the ensemble average of the
+The Green--Kubo formulas relate the ensemble average of the
 auto-correlation of the heat flux :math:`\mathbf{J}`
 to the thermal conductivity :math:`\kappa`:
 
@@ -112,17 +112,18 @@ to the thermal conductivity :math:`\kappa`:
 
 ----------
 
-The heat flux can be output every so many timesteps (e.g. via the
+The heat flux can be output every so many timesteps (e.g., via the
 :doc:`thermo_style custom <thermo_style>` command).  Then as a
 post-processing operation, an auto-correlation can be performed, its
-integral estimated, and the Green-Kubo formula above evaluated.
+integral estimated, and the Green--Kubo formula above evaluated.
 
 The :doc:`fix ave/correlate <fix_ave_correlate>` command can calculate
 the auto-correlation.  The trap() function in the
 :doc:`variable <variable>` command can calculate the integral.
 
-An example LAMMPS input script for solid Ar is appended below.  The
-result should be: average conductivity ~0.29 in W/mK.
+An example LAMMPS input script for solid argon is appended below.  The
+result should be an average conductivity
+:math:`\approx 0.29~\mathrm{W/m \cdot K}`.
 
 ----------
 
@@ -130,25 +131,25 @@ Output info
 """""""""""
 
 This compute calculates a global vector of length 6.
-The first 3 components are the :math:`x`, :math:`y`, :math:`z`
-components of the full heat flux vector,
-i.e. (:math:`J_x`, :math:`J_y`, :math:`J_z`).
-The next 3 components are the :math:`x`, :math:`y`, :math:`z` components
-of just the convective portion of the flux, i.e. the
-first term in the equation for :math:`\mathbf{J}`.
-Each component can be
-accessed by indices 1-6. These values can be used by any command that
-uses global vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+The first three components are the :math:`x`, :math:`y`, and :math:`z`
+components of the full heat flux vector
+(i.e., :math:`J_x`, :math:`J_y`, and :math:`J_z`).
+The next three components are the :math:`x`, :math:`y`, and :math:`z`
+components of just the convective portion of the flux (i.e., the
+first term in the equation for :math:`\mathbf{J}`).
+Each component can be accessed by indices 1--6. These values can be used by any
+command that uses global vector values from a compute as input.
+See the :doc:`Howto output <Howto_output>` documentation for an overview of
+LAMMPS output options.
 
 The vector values calculated by this compute are "extensive", meaning
 they scale with the number of atoms in the simulation.  They can be
-divided by the appropriate volume to get a flux, which would then be
-an "intensive" value, meaning independent of the number of atoms in
-the simulation.  Note that if the compute is "all", then the
-appropriate volume to divide by is the simulation box volume.
-However, if a sub-group is used, it should be the volume containing
-those atoms.
+divided by the appropriate volume to get a flux, which would then be an
+"intensive" value, meaning independent of the number of atoms in the
+simulation.  Note that if the compute group is "all", then the
+appropriate volume to divide by is the simulation box volume.  However,
+if a group with a subset of atoms is used, it should be the volume
+containing those atoms.
 
 The vector values will be in energy\*velocity :doc:`units <units>`.  Once
 divided by a volume the units will be that of flux, namely
@@ -172,6 +173,9 @@ none
 
 ----------
 
+Example Input File
+------------------
+
 .. code-block:: LAMMPS
 
    # Sample LAMMPS input script for thermal conductivity of solid Ar
diff --git a/doc/src/compute_hexorder_atom.rst b/doc/src/compute_hexorder_atom.rst
index 8b8bc3f4d0..1fb8113a89 100644
--- a/doc/src/compute_hexorder_atom.rst
+++ b/doc/src/compute_hexorder_atom.rst
@@ -6,7 +6,7 @@ compute hexorder/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID hexorder/atom keyword values ...
 
@@ -102,7 +102,7 @@ Output info
 
 This compute calculates a per-atom array with 2 columns, giving the
 real and imaginary parts :math:`q_n`, a complex number restricted to the
-unit disk of the complex plane i.e. :math:`Re(q_n)^2 + Im(q_n)^2 <= 1`.
+unit disk of the complex plane (i.e., :math:`\Re(q_n)^2 + \Im(q_n)^2 \le 1`).
 
 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
diff --git a/doc/src/compute_hma.rst b/doc/src/compute_hma.rst
index e9c3133ebb..4fa4579651 100644
--- a/doc/src/compute_hma.rst
+++ b/doc/src/compute_hma.rst
@@ -6,20 +6,23 @@ compute hma command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID hma temp-ID keyword ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * hma = style name of this compute command
 * temp-ID = ID of fix that specifies the set temperature during canonical simulation
-* keyword = *anharmonic* *u* *p Pharm* *cv*
+* one or more keywords or keyword/argument pairs must be appended
+* keyword = *anharmonic* or *u* or *p* or *cv*
 
 .. parsed-literal::
 
      *anharmonic* = compute will return anharmonic property values
      *u* = compute will return potential energy
-     *p* = compute will return pressure.  the following keyword must be the difference between the harmonic pressure and lattice pressure as described below
+     *p* value = Pharm = compute will return pressure
+        Pharm = difference between the harmonic pressure and lattice pressure
+                as described below
      *cv* = compute will return the heat capacity
 
 Examples
@@ -74,44 +77,48 @@ A detailed description of this method can be found in (:ref:`Moustafa <hma-Moust
 
 .. math::
 
-   \left< U\right>_{HMA} = \frac{d}{2} (N-1) k_B T  + \left< U + \frac{1}{2} F\bullet\Delta r \right>
+   \left< U\right>_\text{HMA} = \frac{d}{2} (N-1) k_B T  + \left< U + \frac{1}{2} \vec F\cdot\Delta \vec r \right>
 
 where :math:`N` is the number of atoms in the system, :math:`k_B` is Boltzmann's
-constant, :math:`T` is the temperature, :math:`d` is the
-dimensionality of the system (2 or 3 for 2d/3d), :math:`F\bullet\Delta r` is the sum of dot products of the
-atomic force vectors and displacement (from lattice sites) vectors, and :math:`U` is the sum of
-pair, bond, angle, dihedral, improper, kspace (long-range), and fix energies.
+constant, :math:`T` is the temperature, :math:`d` is the dimensionality of the
+system (2 or 3 for 2d/3d), :math:`\vec F\cdot\Delta\vec r` is the sum of dot
+products of the atomic force vectors and displacement (from lattice sites)
+vectors, and :math:`U` is the sum of pair, bond, angle, dihedral, improper,
+kspace (long-range), and fix energies.
 
 The pressure is computed by the formula:
 
 .. math::
 
-   \left< P\right>_{HMA} = \Delta \hat P + \left< P_{vir} + \frac{\beta \Delta \hat P - \rho}{d(N-1)} F\bullet\Delta r \right>
+   \left< P\right>_{HMA} = \Delta \hat P + \left< P_\text{vir}
+   + \frac{\beta \Delta \hat P - \rho}{d(N-1)} \vec F\cdot\Delta \vec r \right>
 
-where :math:`\rho` is the number density of the system, :math:`\Delta \hat P` is the
-difference between the harmonic and lattice pressure, :math:`P_{vir}` is
-the virial pressure computed as the sum of pair, bond, angle, dihedral,
-improper, kspace (long-range), and fix contributions to the force on each
-atom, and :math:`k_B=1/k_B T`.  Although the method will work for any value of :math:`\Delta \hat P`
+where :math:`\rho` is the number density of the system, :math:`\Delta \hat P`
+is the difference between the harmonic and lattice pressure,
+:math:`P_\text{vir}` is the virial pressure computed as the sum of pair, bond,
+angle, dihedral, improper, kspace (long-range), and fix contributions to the
+force on each atom, and :math:`k_B=1/k_B T`.  Although the method will work for
+any value of :math:`\Delta \hat P`
 specified (use pressure :doc:`units <units>`), the precision of the resultant
 pressure is sensitive to :math:`\Delta \hat P`; the precision tends to be
-best when :math:`\Delta \hat P` is the actual the difference between the lattice
-pressure and harmonic pressure.
+best when :math:`\Delta \hat P` is the actual the difference between the
+lattice pressure and harmonic pressure.
 
 .. math::
 
-   \left<C_V \right>_{HMA} = \frac{d}{2} (N-1) k_B + \frac{1}{k_B T^2} \left( \left<
-   U_{HMA}^2 \right> - \left<U_{HMA}\right>^2 \right) + \frac{1}{4 T}
-   \left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right>
+   \left<C_V \right>_\text{HMA} = \frac{d}{2} (N-1) k_B
+    + \frac{1}{k_B T^2} \left( \left<U_\text{HMA}^2 \right>
+                         - \left<U_\text{HMA}\right>^2 \right) + \frac{1}{4 T}
+   \left<\vec F\cdot\Delta\vec r + \Delta r \cdot\Phi\cdot \Delta\vec r\right>
 
 where :math:`\Phi` is the Hessian matrix. The compute hma command
 computes the full expression for :math:`C_V` except for the
-:math:`\left<U_{HMA}^2\right>^2` in the variance term, which can be obtained by
-passing the *u* keyword; you must add this extra contribution to the :math:`C_V`
-value reported by this compute.  The variance term can cause significant
-round-off error when computing :math:`C_V`.  To address this, the *anharmonic*
-keyword can be passed and/or the output format can be specified with more
-digits.
+:math:`\left<U_\text{HMA}\right>^2` in the variance term, which can be obtained
+by passing the *u* keyword; you must add this extra contribution to the
+:math:`C_V` value reported by this compute.  The variance term can cause
+significant round-off error when computing :math:`C_V`.  To address this, the
+*anharmonic* keyword can be passed and/or the output format can be specified
+with more digits.
 
 .. code-block:: LAMMPS
 
@@ -124,8 +131,10 @@ When using this keyword, the compute must be first active (it must be included
 via a :doc:`thermo_style custom <thermo_style>` command) while the atoms are
 still at their lattice sites (before equilibration).
 
-The temp-ID specified with compute hma command should be same as the fix-ID of Nose-Hoover (:doc:`fix nvt <fix_nh>`) or
-Berendsen (:doc:`fix temp/berendsen <fix_temp_berendsen>`) thermostat used for the simulation. While using this command, Langevin thermostat
+The temp-ID specified with compute hma command should be same as the fix-ID of
+the Nose--Hoover (:doc:`fix nvt <fix_nh>`) or
+Berendsen (:doc:`fix temp/berendsen <fix_temp_berendsen>`) thermostat used for
+the simulation. While using this command, the Langevin thermostat
 (:doc:`fix langevin <fix_langevin>`)
 should be avoided as its extra forces interfere with the HMA implementation.
 
@@ -160,7 +169,7 @@ Output info
 
 This compute calculates a global vector that includes the n properties
 requested as arguments to the command (the potential energy, pressure and/or heat
-capacity).  The elements of the vector can be accessed by indices 1-n by any
+capacity).  The elements of the vector can be accessed by indices 1--n by any
 command that uses global vector values as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output options.
 
 The vector values calculated by this compute are "extensive".  The
@@ -180,7 +189,7 @@ Related commands
 :doc:`compute pe <compute_pe>`, :doc:`compute pressure <compute_pressure>`
 
 :doc:`dynamical matrix <dynamical_matrix>` provides a finite difference
-formulation of the hessian provided by Pair's single_hessian, which is used by
+formulation of the Hessian provided by Pair's single_hessian, which is used by
 this compute.
 
 Default
diff --git a/doc/src/compute_improper.rst b/doc/src/compute_improper.rst
index 2d6684b240..75e944d8d2 100644
--- a/doc/src/compute_improper.rst
+++ b/doc/src/compute_improper.rst
@@ -6,7 +6,7 @@ compute improper command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID improper
 
@@ -34,11 +34,13 @@ total energy contributed by one or more of the hybrid sub-styles.
 Output info
 """""""""""
 
-This compute calculates a global vector of length N where N is the
-number of sub_styles defined by the :doc:`improper_style hybrid <improper_style>` command.  which can be accessed by indices
-1-N.  These values can be used by any command that uses global scalar
-or vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+This compute calculates a global vector of length :math:`N`, where :math:`N` is
+the number of sub_styles defined by the
+:doc:`improper_style hybrid <improper_style>` command.
+These styles can be accessed by the indices 1 through :math:`N`.
+These values can be used by any command that uses global scalar or vector
+values from a compute as input.  See the :doc:`Howto output <Howto_output>`
+page for an overview of LAMMPS output options.
 
 The vector values are "extensive" and will be in energy
 :doc:`units <units>`.
diff --git a/doc/src/compute_improper_local.rst b/doc/src/compute_improper_local.rst
index 3a849bf20c..5377b60baa 100644
--- a/doc/src/compute_improper_local.rst
+++ b/doc/src/compute_improper_local.rst
@@ -6,7 +6,7 @@ compute improper/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID improper/local value1 value2 ...
 
@@ -40,7 +40,7 @@ the individual improper styles listed on
 
 The local data stored by this command is generated by looping over all
 the atoms owned on a processor and their impropers.  An improper will
-only be included if all 4 atoms in the improper are in the specified
+only be included if all four atoms in the improper are in the specified
 compute group.
 
 Note that as atoms migrate from processor to processor, there will be
@@ -69,7 +69,8 @@ array is the number of impropers.  If a single keyword is specified, a
 local vector is produced.  If two or more keywords are specified, a
 local array is produced where the number of columns = the number of
 keywords.  The vector or array can be accessed by any command that
-uses local values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+uses local values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The output for *chi* will be in degrees.
diff --git a/doc/src/compute_inertia_chunk.rst b/doc/src/compute_inertia_chunk.rst
index 42f5725d92..6569c3965d 100644
--- a/doc/src/compute_inertia_chunk.rst
+++ b/doc/src/compute_inertia_chunk.rst
@@ -6,7 +6,7 @@ compute inertia/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID inertia/chunk chunkID
 
@@ -27,16 +27,20 @@ Description
 Define a computation that calculates the inertia tensor for multiple
 chunks of atoms.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
+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>` and :doc:`Howto chunk <Howto_chunk>`
+molecule or atoms in a spatial bin.  See the
+:doc:`compute chunk/atom <compute_chunk_atom>` and
+:doc:`Howto chunk <Howto_chunk>`
 doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
-This compute calculates the 6 components of the symmetric inertia
-tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz.  The
-calculation includes all effects due to atoms passing through periodic
+This compute calculates the six components of the symmetric inertia
+tensor for each chunk, ordered
+:math:`I_{xx},I_{yy},I_{zz},I_{xy},I_{yz},I_{xz}`.
+The calculation includes all effects due to atoms passing through periodic
 boundaries.
 
 Note that only atoms in the specified group contribute to the
@@ -55,7 +59,8 @@ non-zero chunk IDs.
    of "unwrapped" coordinates.  See the Atoms section of the
    :doc:`read_data <read_data>` command for a discussion of image flags and
    how they are set for each atom.  You can reset the image flags
-   (e.g. to 0) before invoking this compute by using the :doc:`set image <set>` command.
+   (e.g., to 0) before invoking this compute by using the
+   :doc:`set image <set>` command.
 
 The simplest way to output the results of the compute inertia/chunk
 calculation to a file is to use the :doc:`fix ave/time <fix_ave_time>`
@@ -71,14 +76,16 @@ Output info
 """""""""""
 
 This compute calculates a global array where the number of rows = the
-number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns =
-6 for the 6 components of the inertia tensor for each chunk, ordered
-as listed above.  These values can be accessed by any command that
-uses global array values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+number of chunks *Nchunk* as calculated by the specified
+:doc:`compute chunk/atom <compute_chunk_atom>` command.
+The number of columns is 6, one for each of the 6 components of the inertia
+tensor for each chunk, ordered as listed above.  These values can be accessed
+by any command that uses global array values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The array values are "intensive".  The array values will be in
-mass\*distance\^2 :doc:`units <units>`.
+mass\*distance\ :math:`^2` :doc:`units <units>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_ke.rst b/doc/src/compute_ke.rst
index 786f17b1d8..8a19438640 100644
--- a/doc/src/compute_ke.rst
+++ b/doc/src/compute_ke.rst
@@ -6,7 +6,7 @@ compute ke command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ke
 
@@ -27,7 +27,8 @@ Define a computation that calculates the translational kinetic energy
 of a group of particles.
 
 The kinetic energy of each particle is computed as :math:`\frac{1}{2} m
-v^2`, where *m* and *v* are the mass and velocity of the particle.
+v^2`, where *m* and *v* are the mass and velocity of the particle,
+respectively.
 
 There is a subtle difference between the quantity calculated by this
 compute and the kinetic energy calculated by the *ke* or *etotal*
@@ -38,10 +39,10 @@ formula above.  For thermodynamic output, the *ke* keyword infers
 kinetic energy from the temperature of the system with
 :math:`\frac{1}{2} k_B T` of energy for each degree of freedom.  For the
 default temperature computation via the :doc:`compute temp
-<compute_temp>` command, these are the same.  But different computes
-that calculate temperature can subtract out different non-thermal
-components of velocity and/or include different degrees of freedom
-(translational, rotational, etc).
+<compute_temp>` command, these are the same.
+However, different computes that calculate temperature can subtract out
+different non-thermal components of velocity and/or include different degrees
+of freedom (translational, rotational, etc.).
 
 Output info
 """""""""""
diff --git a/doc/src/compute_ke_atom.rst b/doc/src/compute_ke_atom.rst
index 277b6ea6d6..34a5ab4073 100644
--- a/doc/src/compute_ke_atom.rst
+++ b/doc/src/compute_ke_atom.rst
@@ -6,7 +6,7 @@ compute ke/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ke/atom
 
@@ -26,8 +26,8 @@ Description
 Define a computation that calculates the per-atom translational
 kinetic energy for each atom in a group.
 
-The kinetic energy is simply 1/2 m v\^2, where m is the mass and v is
-the velocity of each atom.
+The kinetic energy is simply :math:`\frac12 m v^2`, where :math:`m` is the mass
+and :math:`v` is the velocity of each atom.
 
 The value of the kinetic energy will be 0.0 for atoms not in the
 specified compute group.
diff --git a/doc/src/compute_ke_atom_eff.rst b/doc/src/compute_ke_atom_eff.rst
index 4587632818..fa186225bd 100644
--- a/doc/src/compute_ke_atom_eff.rst
+++ b/doc/src/compute_ke_atom_eff.rst
@@ -6,7 +6,7 @@ compute ke/atom/eff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ke/atom/eff
 
diff --git a/doc/src/compute_ke_eff.rst b/doc/src/compute_ke_eff.rst
index 233352ba7a..8e49d25cbe 100644
--- a/doc/src/compute_ke_eff.rst
+++ b/doc/src/compute_ke_eff.rst
@@ -6,7 +6,7 @@ compute ke/eff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ke/eff
 
@@ -29,9 +29,9 @@ group of eFF particles (nuclei and electrons), as modeled with the
 
 The kinetic energy for each nucleus is computed as :math:`\frac{1}{2} m
 v^2` and the kinetic energy for each electron is computed as
-:math:`\frac{1}{2}(m_e v^2 + \frac{3}{4} m_e s^2)`, where *m*
-corresponds to the nuclear mass, :math:`m_e` to the electron mass, *v*
-to the translational velocity of each particle, and *s* to the radial
+:math:`\frac{1}{2}(m_e v^2 + \frac{3}{4} m_e s^2)`, where :math:`m`
+corresponds to the nuclear mass, :math:`m_e` to the electron mass, :math:`v`
+to the translational velocity of each particle, and :math:`s` to the radial
 velocity of the electron, respectively.
 
 There is a subtle difference between the quantity calculated by this
diff --git a/doc/src/compute_ke_rigid.rst b/doc/src/compute_ke_rigid.rst
index 680b1a60fc..e77cabfeb6 100644
--- a/doc/src/compute_ke_rigid.rst
+++ b/doc/src/compute_ke_rigid.rst
@@ -6,7 +6,7 @@ compute ke/rigid command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ke/rigid fix-ID
 
@@ -25,11 +25,13 @@ Description
 """""""""""
 
 Define a computation that calculates the translational kinetic energy
-of a collection of rigid bodies, as defined by one of the :doc:`fix rigid <fix_rigid>` command variants.
+of a collection of rigid bodies, as defined by one of the
+:doc:`fix rigid <fix_rigid>` command variants.
 
-The kinetic energy of each rigid body is computed as 1/2 M Vcm\^2,
-where M is the total mass of the rigid body, and Vcm is its
-center-of-mass velocity.
+The kinetic energy of each rigid body is computed as
+:math:`\frac12 M V_\text{cm}^2`,
+where :math:`M` is the total mass of the rigid body, and :math:`V_\text{cm}`
+is its center-of-mass velocity.
 
 The *fix-ID* should be the ID of one of the :doc:`fix rigid <fix_rigid>`
 commands which defines the rigid bodies.  The group specified in the
@@ -42,7 +44,8 @@ Output info
 
 This compute calculates a global scalar (the summed KE of all the
 rigid bodies).  This value can be used by any command that uses a
-global scalar value from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+global scalar value from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The scalar value calculated by this compute is "extensive".  The
diff --git a/doc/src/compute_mesont.rst b/doc/src/compute_mesont.rst
index c396a33dbc..0569155134 100644
--- a/doc/src/compute_mesont.rst
+++ b/doc/src/compute_mesont.rst
@@ -6,30 +6,29 @@ compute mesont command
 Syntax
 """"""
 
+.. code-block:: LAMMPS
 
-.. parsed-literal::
-
-   compute ID group-ID mesont mode
+   compute ID group-ID mesont style
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * mesont = style name of the compute command
-* mode = one of estretch, ebend, etube (see details below)
+* style = *estretch* or *ebend* or *etube*
 
 Examples
 """"""""
 
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute 1 all mesont estretch
 
 Description
 """""""""""
 
-These computes define computations for the stretching (estretch), bending
-(ebend), and intertube (etube) per-node (atom) and total energies. The
-evaluated value is selected by a parameter passed to the compute: estretch,
-ebend, etube.
+These computes define computations for the stretching (*estretch*), bending
+(*ebend*), and intertube (*etube*) per-node (atom) and total energies. The
+evaluated value is selected by the style parameter passed to the compute
+(*estretch*, *ebend*,or *etube*).
 
 Output info
 """""""""""
diff --git a/doc/src/compute_mliap.rst b/doc/src/compute_mliap.rst
index 350f4c800c..6abd3e5a6b 100644
--- a/doc/src/compute_mliap.rst
+++ b/doc/src/compute_mliap.rst
@@ -36,10 +36,10 @@ Description
 """""""""""
 
 Compute style *mliap* provides a general interface to the gradient
-of machine-learning interatomic potentials w.r.t. model parameters.
+of machine-learning interatomic potentials with respect to model parameters.
 It is used primarily for calculating the gradient of energy, force, and
-stress components w.r.t. model parameters, which is useful when training
-:doc:`mliap pair_style <pair_mliap>` models to match target data.
+stress components with respect to model parameters, which is useful when
+training :doc:`mliap pair_style <pair_mliap>` models to match target data.
 It provides separate
 definitions of the interatomic potential functional form (*model*)
 and the geometric quantities that characterize the atomic positions
@@ -58,8 +58,8 @@ The compute *mliap* command must be followed by two keywords
 
 The *model* keyword is followed by the model style (*linear*,
 *quadratic* or *mliappy*).  The *mliappy* model is only available if
-LAMMPS is built with the *mliappy* python module. There are
-:ref:`specific installation instructions <mliap>` for that.
+LAMMPS is built with the *mliappy* Python module. There are
+:ref:`specific installation instructions <mliap>` for that module.
 
 The *descriptor* keyword is followed by a descriptor style, and
 additional arguments.  The compute currently supports two descriptor
@@ -79,13 +79,13 @@ described in detail there.
    must match the value of *nelems* in the descriptor file.
 
 Compute *mliap* calculates a global array containing gradient information.
-The number of columns in the array is :math:`nelems \times nparams + 1`.
-The first row of the array contain the derivative of potential energy w.r.t. to
-each parameter and each element. The last six rows
+The number of columns in the array is *nelems* :math:`\times` *nparams* + 1.
+The first row of the array contain the derivative of potential energy with
+respect to. to each parameter and each element. The last six rows
 of the array contain the corresponding derivatives of the
 virial stress tensor, listed in Voigt notation: *pxx*, *pyy*, *pzz*,
-*pyz*, *pxz*, *pxy*. In between the energy and stress rows are
-the 3\*\ *N* rows containing the derivatives of the force components.
+*pyz*, *pxz*, and *pxy*. In between the energy and stress rows are
+the :math:`3N` rows containing the derivatives of the force components.
 See section below on output for a detailed description of how
 rows and columns are ordered.
 
@@ -107,19 +107,19 @@ layout in the global array.
 
 The optional keyword *gradgradflag* controls how the force
 gradient is calculated. A value of 1 requires that the model provide
-the matrix of double gradients of energy w.r.t. both parameters
+the matrix of double gradients of energy with respect to both parameters
 and descriptors. For the linear and quadratic models this matrix is
 sparse and so is easily calculated and stored. For other models, this
 matrix may be prohibitively expensive to calculate and store.
 A value of 0 requires that the descriptor provide the derivative
-of the descriptors w.r.t. the position of every neighbor atom.
+of the descriptors with respect to the position of every neighbor atom.
 This is not optimal for linear and quadratic models, but may be
 a better choice for more complex models.
 
 Atoms not in the group do not contribute to this compute.
 Neighbor atoms not in the group do not contribute to this compute.
 The neighbor list needed to compute this quantity is constructed each
-time the calculation is performed (i.e. each time a snapshot of atoms
+time the calculation is performed (i.e., each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently.
 
@@ -144,17 +144,20 @@ too frequently.
 Output info
 """""""""""
 
-Compute *mliap* evaluates a global array.
-The columns are arranged into
+Compute *mliap* evaluates a global array.  The columns are arranged into
 *nelems* blocks, listed in order of element *I*\ . Each block
 contains one column for each of the *nparams* model parameters.
 A final column contains the corresponding energy, force component
 on an atom, or virial stress component. The rows of the array appear
 in the following order:
 
-* 1 row: Derivatives of potential energy w.r.t. each parameter of each element.
-* 3\*\ *N* rows: Derivatives of force components. x, y, and z components of force on atom *i* appearing in consecutive rows. The atoms are sorted based on atom ID.
-* 6 rows: Derivatives of virial stress tensor  w.r.t. each parameter of each element. The ordering of the rows follows Voigt notation: *pxx*, *pyy*, *pzz*, *pyz*, *pxz*, *pxy*.
+* 1 row: Derivatives of potential energy with respect to each parameter of each element.
+* :math:`3N` rows: Derivatives of force components; the *x*, *y*, and *z*
+  components of the force on atom *i* appear in consecutive rows. The atoms are
+  sorted based on atom ID.
+* 6 rows: Derivatives of the virial stress tensor with respect to each
+  parameter of each element. The ordering of the rows follows Voigt notation:
+  *pxx*, *pyy*, *pzz*, *pyz*, *pxz*, *pxy*.
 
 These values can be accessed by any command that uses a global array
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
diff --git a/doc/src/compute_modify.rst b/doc/src/compute_modify.rst
index a68f3c14e1..947a610b88 100644
--- a/doc/src/compute_modify.rst
+++ b/doc/src/compute_modify.rst
@@ -37,24 +37,27 @@ Description
 Modify one or more parameters of a previously defined compute.  Not
 all compute styles support all parameters.
 
-The *extra/dof* or *extra* keyword refers to how many
-degrees-of-freedom are subtracted (typically from 3N) as a normalizing
+The *extra/dof* or *extra* keyword refers to how many degrees of freedom are
+subtracted (typically from :math:`3N`) as a normalizing
 factor in a temperature computation.  Only computes that compute a
-temperature use this option.  The default is 2 or 3 for :doc:`2d or 3d systems <dimension>` which is a correction factor for an ensemble
-of velocities with zero total linear momentum. For compute
+temperature use this option.  The default is 2 or 3 for
+:doc:`2d or 3d systems <dimension>`, which is a correction factor for an
+ensemble of velocities with zero total linear momentum. For compute
 temp/partial, if one or more velocity components are excluded, the
 value used for *extra* is scaled accordingly. You can use a negative
 number for the *extra* parameter if you need to add
 degrees-of-freedom.  See the :doc:`compute temp/asphere <compute_temp_asphere>` command for an example.
 
 The *dynamic/dof* or *dynamic* keyword determines whether the number
-of atoms N in the compute group and their associated degrees of
-freedom are re-computed each time a temperature is computed.  Only
+of atoms :math:`N` in the compute group and their associated degrees of
+freedom (DOF) are re-computed each time a temperature is computed.  Only
 compute styles that calculate a temperature use this option.  By
-default, N and their DOF are assumed to be constant.  If you are
-adding atoms or molecules to the system (see the :doc:`fix pour <fix_pour>`, :doc:`fix deposit <fix_deposit>`, and :doc:`fix gcmc <fix_gcmc>` commands) or expect atoms or molecules to be lost
-(e.g. due to exiting the simulation box or via :doc:`fix evaporate <fix_evaporate>`), then this option should be used to
-insure the temperature is correctly normalized.
+default, :math:`N` and their DOF are assumed to be constant.  If you are
+adding atoms or molecules to the system (see the :doc:`fix pour <fix_pour>`,
+:doc:`fix deposit <fix_deposit>`, and :doc:`fix gcmc <fix_gcmc>` commands) or
+expect atoms or molecules to be lost (e.g., due to exiting the simulation box
+or via :doc:`fix evaporate <fix_evaporate>`), then this option should be used
+to ensure the temperature is correctly normalized.
 
 .. note::
 
@@ -75,4 +78,4 @@ Default
 """""""
 
 The option defaults are extra/dof = 2 or 3 for 2d or 3d systems and
-dynamic/dof = no.
+dynamic/dof = *no*.
diff --git a/doc/src/compute_momentum.rst b/doc/src/compute_momentum.rst
index 40d2f527f5..d16d220673 100644
--- a/doc/src/compute_momentum.rst
+++ b/doc/src/compute_momentum.rst
@@ -6,7 +6,7 @@ compute momentum command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID momentum
 
@@ -24,7 +24,8 @@ Description
 """""""""""
 
 Define a computation that calculates the translational momentum *p*
-of a group of particles.  It is computed as the sum :math:`\vec{p} = \sum_i m_i \cdot \vec{v}_i`
+of a group of particles.  It is computed as the sum
+:math:`\vec{p} = \sum_i m_i \cdot \vec{v}_i`
 over all particles in the compute group, where *m* and *v* are
 the mass and velocity vector of the particle, respectively.
 
diff --git a/doc/src/compute_msd.rst b/doc/src/compute_msd.rst
index 6e89cc59c1..bc16a3de6f 100644
--- a/doc/src/compute_msd.rst
+++ b/doc/src/compute_msd.rst
@@ -6,7 +6,7 @@ compute msd command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID msd keyword values ...
 
@@ -34,12 +34,13 @@ Description
 Define a computation that calculates the mean-squared displacement
 (MSD) of the group of atoms, including all effects due to atoms
 passing through periodic boundaries.  For computation of the non-Gaussian
-parameter of mean-squared displacement, see the :doc:`compute msd/nongauss <compute_msd_nongauss>` command.
+parameter of mean-squared displacement, see the
+:doc:`compute msd/nongauss <compute_msd_nongauss>` command.
 
-A vector of four quantities is calculated by this compute.  The first 3
-elements of the vector are the squared dx,dy,dz displacements, summed
-and averaged over atoms in the group.  The fourth element is the total
-squared displacement, i.e. (dx\*dx + dy\*dy + dz\*dz), summed and
+A vector of four quantities is calculated by this compute.  The first three
+elements of the vector are the squared *dx*, *dy*, and *dz* displacements,
+summed and averaged over atoms in the group.  The fourth element is the total
+squared displacement (i.e., :math:`dx^2 + dy^2 + dz^2`), summed and
 averaged over atoms in the group.
 
 The slope of the mean-squared displacement (MSD) versus time is
@@ -100,12 +101,12 @@ Output info
 """""""""""
 
 This compute calculates a global vector of length 4, which can be
-accessed by indices 1-4 by any command that uses global vector values
+accessed by indices 1--4 by any command that uses global vector values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
 The vector values are "intensive".  The vector values will be in
-distance\^2 :doc:`units <units>`.
+distance\ :math:`^2` :doc:`units <units>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_msd_chunk.rst b/doc/src/compute_msd_chunk.rst
index ed13a32b7c..584453d76b 100644
--- a/doc/src/compute_msd_chunk.rst
+++ b/doc/src/compute_msd_chunk.rst
@@ -6,7 +6,7 @@ compute msd/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID msd/chunk chunkID
 
@@ -27,19 +27,21 @@ Description
 Define a computation that calculates the mean-squared displacement
 (MSD) for multiple chunks of atoms.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
+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>` and :doc:`Howto chunk <Howto_chunk>`
+molecule or atoms in a spatial bin.  See the
+:doc:`compute chunk/atom <compute_chunk_atom>` and
+:doc:`Howto chunk <Howto_chunk>`
 doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
 Four quantities are calculated by this compute for each chunk.  The
-first 3 quantities are the squared dx,dy,dz displacements of the
-center-of-mass.  The fourth component is the total squared displacement,
-i.e. (dx\*dx + dy\*dy + dz\*dz) of the center-of-mass.  These
-calculations include all effects due to atoms passing through periodic
-boundaries.
+first 3 quantities are the squared *dx*, *dy*, and *dz* displacements of the
+center-of-mass.  The fourth component is the total squared displacement
+(i.e., :math:`dx^2 + dy^2 + dz^2`) of the center-of-mass.  These calculations
+include all effects due to atoms passing through periodic boundaries.
 
 Note that only atoms in the specified group contribute to the
 calculation.  The :doc:`compute chunk/atom <compute_chunk_atom>` command
@@ -58,12 +60,14 @@ compute command was first invoked.
 
 .. note::
 
-   The number of chunks *Nchunk* calculated by the :doc:`compute chunk/atom <compute_chunk_atom>` command must remain constant each
-   time this compute is invoked, so that the displacement for each chunk
+   The number of chunks *Nchunk* calculated by the
+   :doc:`compute chunk/atom <compute_chunk_atom>` command must remain constant
+   each time this compute is invoked, so that the displacement for each chunk
    from its original position can be computed consistently.  If *Nchunk*
    does not remain constant, an error will be generated.  If needed, you
-   can enforce a constant *Nchunk* by using the *nchunk once* or *ids
-   once* options when specifying the :doc:`compute chunk/atom <compute_chunk_atom>` command.
+   can enforce a constant *Nchunk* by using the *nchunk once* or *ids once*
+   options when specifying the :doc:`compute chunk/atom <compute_chunk_atom>`
+   command.
 
 .. note::
 
@@ -84,7 +88,8 @@ compute command was first invoked.
    "unwrapped" coordinates.  See the Atoms section of the
    :doc:`read_data <read_data>` command for a discussion of image flags and
    how they are set for each atom.  You can reset the image flags
-   (e.g. to 0) before invoking this compute by using the :doc:`set image <set>` command.
+   (e.g., to 0) before invoking this compute by using the
+   :doc:`set image <set>` command.
 
 .. note::
 
@@ -109,14 +114,15 @@ Output info
 """""""""""
 
 This compute calculates a global array where the number of rows = the
-number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns =
-4 for dx,dy,dz and the total displacement.  These values can be
-accessed by any command that uses global array values from a compute
-as input.  See the :doc:`Howto output <Howto_output>` page for an
+number of chunks *Nchunk* as calculated by the specified
+:doc:`compute chunk/atom <compute_chunk_atom>` command.
+The number of columns = 4 for *dx*, *dy*, *dz*, and the total displacement.
+These values can be accessed by any command that uses global array values from
+a compute as input.  See the :doc:`Howto output <Howto_output>` page for an
 overview of LAMMPS output options.
 
 The array values are "intensive".  The array values will be in
-distance\^2 :doc:`units <units>`.
+distance\ :math:`^2` :doc:`units <units>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_msd_nongauss.rst b/doc/src/compute_msd_nongauss.rst
index 1658d26f93..512437a932 100644
--- a/doc/src/compute_msd_nongauss.rst
+++ b/doc/src/compute_msd_nongauss.rst
@@ -6,7 +6,7 @@ compute msd/nongauss command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID msd/nongauss keyword values ...
 
@@ -35,21 +35,21 @@ Define a computation that calculates the mean-squared displacement
 including all effects due to atoms passing through periodic boundaries.
 
 A vector of three quantities is calculated by this compute.  The first
-element of the vector is the total squared dx,dy,dz displacements
-drsquared = (dx\*dx + dy\*dy + dz\*dz) of atoms, and the second is the
-fourth power of these displacements drfourth = (dx\*dx + dy\*dy +
-dz\*dz)\*(dx\*dx + dy\*dy + dz\*dz), summed and averaged over atoms in the
-group.  The third component is the nonGaussian diffusion parameter NGP =
-3\*drfourth/(5\*drsquared\*drsquared), i.e.
+element of the vector is the total squared displacement,
+:math:`dr^2 = dx^2 + dy^2 + dz^2`, of the atoms, and the second is the
+fourth power of these displacements, :math:`dr^4 = (dx^2 + dy^2 + dz^2)^2`,
+summed and averaged over atoms in the group.  The third component is the
+non-Gaussian diffusion parameter NGP,
 
 .. math::
 
- NGP(t) = 3<(r(t)-r(0))^4>/(5<(r(t)-r(0))^2>^2) - 1
+   \text{NGP}(t) = \frac{3\left\langle(r(t)-r(0))^4\right\rangle}
+                        {5\left\langle(r(t)-r(0))^2\right\rangle^2} - 1.
 
 The NGP is a commonly used quantity in studies of dynamical
-heterogeneity.  Its minimum theoretical value (-0.4) occurs when all
-atoms have the same displacement magnitude.  NGP=0 for Brownian
-diffusion, while NGP > 0 when some mobile atoms move faster than
+heterogeneity.  Its minimum theoretical value :math:`(-0.4)` occurs when all
+atoms have the same displacement magnitude.  :math:`\text{NGP}=0` for Brownian
+diffusion, while :math:`\text{NGP} > 0` when some mobile atoms move faster than
 others.
 
 If the *com* option is set to *yes* then the effect of any drift in
@@ -63,13 +63,13 @@ Output info
 """""""""""
 
 This compute calculates a global vector of length 3, which can be
-accessed by indices 1-3 by any command that uses global vector values
+accessed by indices 1--3 by any command that uses global vector values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
 The vector values are "intensive".  The first vector value will be in
-distance\^2 :doc:`units <units>`, the second is in distance\^4 units, and
-the third is dimensionless.
+distance\ :math:`^2` :doc:`units <units>`, the second is in
+distance\ :math:`^4` units, and the third is dimensionless.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_nbond_atom.rst b/doc/src/compute_nbond_atom.rst
index e86986287f..0e53de3e49 100644
--- a/doc/src/compute_nbond_atom.rst
+++ b/doc/src/compute_nbond_atom.rst
@@ -6,7 +6,7 @@ compute nbond/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID nbond/atom
 
diff --git a/doc/src/compute_omega_chunk.rst b/doc/src/compute_omega_chunk.rst
index 90baf9e2b3..7eaddff602 100644
--- a/doc/src/compute_omega_chunk.rst
+++ b/doc/src/compute_omega_chunk.rst
@@ -6,7 +6,7 @@ compute omega/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID omega/chunk chunkID
 
@@ -27,18 +27,23 @@ Description
 Define a computation that calculates the angular velocity (omega) of
 multiple chunks of atoms.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
+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>` and :doc:`Howto chunk <Howto_chunk>`
+molecule or atoms in a spatial bin.  See the
+:doc:`compute chunk/atom <compute_chunk_atom>` and
+:doc:`Howto chunk <Howto_chunk>`
 doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
-This compute calculates the 3 components of the angular velocity
-vector for each chunk, via the formula L = Iw where L is the angular
-momentum vector of the chunk, I is its moment of inertia tensor, and w
-is omega = angular velocity of the chunk.  The calculation includes
-all effects due to atoms passing through periodic boundaries.
+This compute calculates the three components of the angular velocity
+vector for each chunk via the formula
+:math:`\vec L = \mathrm{I}\cdot \vec\omega`, where :math:`\vec L` is the
+angular momentum vector of the chunk, :math:`\mathrm{I}` is its moment of
+inertia tensor, and :math:`\omega` is the angular velocity of the chunk.
+The calculation includes all effects due to atoms passing through periodic
+boundaries.
 
 Note that only atoms in the specified group contribute to the
 calculation.  The :doc:`compute chunk/atom <compute_chunk_atom>` command
@@ -56,7 +61,8 @@ non-zero chunk IDs.
    of "unwrapped" coordinates.  See the Atoms section of the
    :doc:`read_data <read_data>` command for a discussion of image flags and
    how they are set for each atom.  You can reset the image flags
-   (e.g. to 0) before invoking this compute by using the :doc:`set image <set>` command.
+   (e.g., to 0) before invoking this compute by using the
+   :doc:`set image <set>` command.
 
 The simplest way to output the results of the compute omega/chunk
 calculation to a file is to use the :doc:`fix ave/time <fix_ave_time>`
@@ -71,12 +77,12 @@ command, for example:
 Output info
 """""""""""
 
-This compute calculates a global array where the number of rows = the
-number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns =
-3 for the 3 xyz components of the angular velocity for each chunk.
+This compute calculates a global array where the number of rows is the
+number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns is 3 for the three
+(*x*, *y*, *z*) components of the angular velocity for each chunk.
 These values can be accessed by any command that uses global array
-values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+values from a compute as input.  See the :doc:`Howto output <Howto_output>`
+page for an overview of LAMMPS output options.
 
 The array values are "intensive".  The array values will be in
 velocity/distance :doc:`units <units>`.
diff --git a/doc/src/compute_orientorder_atom.rst b/doc/src/compute_orientorder_atom.rst
index bc608e21d7..01535aa880 100644
--- a/doc/src/compute_orientorder_atom.rst
+++ b/doc/src/compute_orientorder_atom.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *orientorder/atom/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID orientorder/atom keyword values ...
 
@@ -19,12 +19,12 @@ Syntax
 
   .. parsed-literal::
 
-     keyword = *cutoff* or *nnn* or *degrees* or *components* or *chunksize*
+     keyword = *cutoff* or *nnn* or *degrees* or *wl* or *wl/hat* or *components* or *chunksize*
        *cutoff* value = distance cutoff
        *nnn* value = number of nearest neighbors
        *degrees* values = nlvalues, l1, l2,...
-       *wl* value = yes or no
-       *wl/hat* value = yes or no
+       *wl* value = *yes* or *no*
+       *wl/hat* value = *yes* or *no*
        *components* value = ldegree
        *chunksize* value = number of atoms in each pass
 
@@ -42,30 +42,30 @@ Description
 """""""""""
 
 Define a computation that calculates a set of bond-orientational
-order parameters :math:`Q_l` for each atom in a group. These order parameters
+order parameters :math:`Q_\ell` for each atom in a group. These order parameters
 were introduced by :ref:`Steinhardt et al. <Steinhardt>` as a way to
 characterize the local orientational order in atomic structures.
-For each atom, :math:`Q_l` is a real number defined as follows:
+For each atom, :math:`Q_\ell` is a real number defined as follows:
 
 .. math::
 
-   \bar{Y}_{lm} = & \frac{1}{nnn}\sum_{j = 1}^{nnn} Y_{lm}( \theta( {\bf r}_{ij} ), \phi( {\bf r}_{ij} ) ) \\
-   Q_l = & \sqrt{\frac{4 \pi}{2 l + 1} \sum_{m = -l}^{m = l} \bar{Y}_{lm} \bar{Y}^*_{lm}}
+   \bar{Y}_{\ell m} = & \frac{1}{nnn}\sum_{j = 1}^{nnn} Y_{\ell m}\bigl( \theta( {\bf r}_{ij} ), \phi( {\bf r}_{ij} ) \bigr) \\
+   Q_\ell  = & \sqrt{\frac{4 \pi}{2 \ell  + 1} \sum_{m = -\ell }^{m = \ell } \bar{Y}_{\ell m} \bar{Y}^*_{\ell m}}
 
 The first equation defines the local order parameters as averages
-of the spherical harmonics :math:`Y_{lm}` for each neighbor.
+of the spherical harmonics :math:`Y_{\ell m}` for each neighbor.
 These are complex number components of the 3D analog of the 2D order
 parameter :math:`q_n`, which is implemented as LAMMPS compute
 :doc:`hexorder/atom <compute_hexorder_atom>`.
 The summation is over the *nnn* nearest
-neighbors of the central atom.
-The angles :math:`theta` and :math:`phi` are the standard spherical polar angles
+neighbors of the central atom.  The angles :math:`\theta` and :math:`\phi` are
+the standard spherical polar angles
 defining the direction of the bond vector :math:`r_{ij}`.
-The phase and sign of :math:`Y_{lm}` follow the standard conventions,
-so that :math:`{\rm sign}(Y_{ll}(0,0)) = (-1)^l`.
-The second equation defines :math:`Q_l`, which is a
+The phase and sign of :math:`Y_{\ell m}` follow the standard conventions,
+so that :math:`\mathrm{sign}(Y_{\ell\ell}(0,0)) = (-1)^\ell`.
+The second equation defines :math:`Q_\ell`, which is a
 rotationally invariant non-negative amplitude obtained by summing
-over all the components of degree *l*\ .
+over all the components of degree :math:`\ell`.
 
 The optional keyword *cutoff* defines the distance cutoff
 used when searching for neighbors. The default value, also
@@ -73,7 +73,7 @@ the maximum allowable value, is the cutoff specified
 by the pair style.
 
 The optional keyword *nnn* defines the number of nearest
-neighbors used to calculate :math:`Q_l`. The default value is 12.
+neighbors used to calculate :math:`Q_\ell`. The default value is 12.
 If the value is NULL, then all neighbors up to the
 specified distance cutoff are used.
 
@@ -84,32 +84,45 @@ degree of each order parameter. Because :math:`Q_2` and all odd-degree order
 parameters are zero for atoms in cubic crystals (see
 :ref:`Steinhardt <Steinhardt>`), the default order parameters are :math:`Q_4`,
 :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`. For the FCC
-crystal with *nnn* =12, :math:`Q_4 = \sqrt{\frac{7}{192}} = 0.19094...`.
+crystal with *nnn* =12,
+
+.. math::
+   Q_4 = \sqrt{\frac{7}{192}} \approx 0.19094
+
 The numerical values of all order
-parameters up to :math:`Q_12` for a range of commonly encountered
+parameters up to :math:`Q_{12}` for a range of commonly encountered
 high-symmetry structures are given in Table I of :ref:`Mickel et al. <Mickel>`,
 and these can be reproduced with this compute.
 
-The optional keyword *wl* will output the third-order invariants :math:`W_l`
+The optional keyword *wl* will output the third-order invariants :math:`W_\ell`
 (see Eq. 1.4 in :ref:`Steinhardt <Steinhardt>`) for the same degrees as
-for the :math:`Q_l` parameters. For the FCC crystal with *nnn* =12,
-:math:`W_4` = -sqrt(14/143).(49/4096)/Pi\^1.5 = -0.0006722136...
+for the :math:`Q_\ell` parameters. For the FCC crystal with *nnn* = 12,
+
+.. math::
+
+   W_4 = -\sqrt{\frac{14}{143}} \left(\frac{49}{4096}\right) \pi^{-3/2} \approx -0.0006722136
 
 The optional keyword *wl/hat* will output the normalized third-order
-invariants :math:`\hat{W}_l` (see Eq. 2.2 in :ref:`Steinhardt <Steinhardt>`)
-for the same degrees as for the :math:`Q_l` parameters. For the FCC crystal
-with *nnn* =12, :math:`\hat{W}_4 = -\frac{7}{3} \sqrt{\frac{2}{429}} = -0.159317...`
-The numerical
-values of :math:`\hat{W}_l` for a range of commonly encountered high-symmetry
-structures are given in Table I of :ref:`Steinhardt <Steinhardt>`, and these
-can be reproduced with this keyword.
+invariants :math:`\hat{W}_\ell` (see Eq. 2.2 in :ref:`Steinhardt <Steinhardt>`)
+for the same degrees as for the :math:`Q_\ell` parameters. For the FCC crystal
+with *nnn* =12,
+
+.. math::
+
+   \hat{W}_4 = -\frac{7}{3} \sqrt{\frac{2}{429}} \approx -0.159317
+
+The numerical values of :math:`\hat{W}_\ell` for a range of commonly
+encountered high-symmetry structures are given in Table I of
+:ref:`Steinhardt <Steinhardt>`, and these can be reproduced with this keyword.
 
 The optional keyword *components* will output the components of the
-*normalized* complex vector :math:`\hat{Y}_{lm} = \bar{Y}_{lm}/|\bar{Y}_{lm}|` of degree *ldegree*\,
-which must be included in the list of order parameters to be computed. This option can be used
-in conjunction with :doc:`compute coord_atom <compute_coord_atom>` to
-calculate the ten Wolde's criterion to identify crystal-like
-particles, as discussed in :ref:`ten Wolde <tenWolde2>`.
+*normalized* complex vector
+:math:`\hat{Y}_{\ell m} = \bar{Y}_{\ell m}/|\bar{Y}_{\ell m}|`
+of degree *ldegree*\, which must be included in the list of order parameters to
+be computed. This option can be used in conjunction with
+:doc:`compute coord_atom <compute_coord_atom>` to calculate the ten Wolde's
+criterion to identify crystal-like particles, as discussed in
+:ref:`ten Wolde <tenWolde2>`.
 
 The optional keyword *chunksize* is only applicable when using the
 the KOKKOS package and is ignored otherwise. This keyword controls
@@ -119,12 +132,12 @@ if there are 32768 atoms in the simulation and the *chunksize*
 is set to 16384, the parameter calculation will be broken up
 into two passes.
 
-The value of :math:`Q_l` is set to zero for atoms not in the
+The value of :math:`Q_\ell` is set to zero for atoms not in the
 specified compute group, as well as for atoms that have less than
 *nnn* neighbors within the distance cutoff, unless *nnn* is NULL.
 
 The neighbor list needed to compute this quantity is constructed each
-time the calculation is performed (i.e. each time a snapshot of atoms
+time the calculation is performed (i.e., each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently.
 
@@ -155,19 +168,21 @@ Output info
 """""""""""
 
 This compute calculates a per-atom array with *nlvalues* columns,
-giving the :math:`Q_l` values for each atom, which are real numbers on the
-range :math:`0 <= Q_l <= 1`.
+giving the :math:`Q_\ell` values for each atom, which are real numbers in the
+range :math:`0 \le Q_\ell \le 1`.
 
-If the keyword *wl* is set to yes, then the :math:`W_l` values for each
+If the keyword *wl* is set to yes, then the :math:`W_\ell` values for each
 atom will be added to the output array, which are real numbers.
 
-If the keyword *wl/hat* is set to yes, then the :math:`\hat{W}_l`
+If the keyword *wl/hat* is set to yes, then the :math:`\hat{W}_\ell`
 values for each atom will be added to the output array, which are real numbers.
 
 If the keyword *components* is set, then the real and imaginary parts
-of each component of *normalized* :math:`\hat{Y}_{lm}` will be added to the
-output array in the following order: :math:`{\rm Re}(\hat{Y}_{-m}), {\rm Im}(\hat{Y}_{-m}),
-{\rm Re}(\hat{Y}_{-m+1}), {\rm Im}(\hat{Y}_{-m+1}), \dots , {\rm Re}(\hat{Y}_m), {\rm Im}(\hat{Y}_m)`.
+of each component of *normalized* :math:`\hat{Y}_{\ell m}` will be added to the
+output array in the following order:
+:math:`\Re(\hat{Y}_{-m}),` :math:`\Im(\hat{Y}_{-m}),`
+:math:`\Re(\hat{Y}_{-m+1}),` :math:`\Im(\hat{Y}_{-m+1}), \dotsc,`
+:math:`\Re(\hat{Y}_m),` :math:`\Im(\hat{Y}_m).`
 
 In summary, the per-atom array will contain *nlvalues* columns, followed by
 an additional *nlvalues* columns if *wl* is set to yes, followed by
@@ -193,7 +208,7 @@ Default
 """""""
 
 The option defaults are *cutoff* = pair style cutoff, *nnn* = 12,
-*degrees* = 5 4 6 8 10 12 i.e. :math:`Q_4`, :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`,
+*degrees* = 5 4 6 8 10 12 (i.e., :math:`Q_4`, :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`),
 *wl* = no, *wl/hat* = no, *components* off, and *chunksize* = 16384
 
 ----------
diff --git a/doc/src/compute_pair.rst b/doc/src/compute_pair.rst
index b43c4bd6d7..2ec7fc0421 100644
--- a/doc/src/compute_pair.rst
+++ b/doc/src/compute_pair.rst
@@ -6,7 +6,7 @@ compute pair command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID pair pstyle [nstyle] [evalue]
 
@@ -74,7 +74,7 @@ Output info
 
 This compute calculates a global scalar which is *epair* or *evdwl* or
 *ecoul*\ .  If the pair style supports it, it also calculates a global
-vector of length >= 1, as determined by the pair style.  These values
+vector of length :math:`\ge` 1, as determined by the pair style.  These values
 can be used by any command that uses global scalar or vector values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
diff --git a/doc/src/compute_pair_local.rst b/doc/src/compute_pair_local.rst
index 38953d203c..bcfec11f80 100644
--- a/doc/src/compute_pair_local.rst
+++ b/doc/src/compute_pair_local.rst
@@ -6,14 +6,14 @@ compute pair/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID pair/local value1 value2 ... keyword args ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * pair/local = style name of this compute command
 * one or more values may be appended
-* value = *dist* or *dx* or *dy* or *dz* or *eng* or *force* or *fx* or *fy* or *fz* or *pN*
+* value = *dist* or *dx* or *dy* or *dz* or *eng* or *force* or *fx* or *fy* or *fz* or *p1* or *p2* or ...
 
   .. parsed-literal::
 
@@ -22,7 +22,7 @@ Syntax
        *eng* = pairwise energy
        *force* = pairwise force
        *fx*,\ *fy*,\ *fz* = components of pairwise force
-       *pN* = pair style specific quantities for allowed N values
+       *p1*, *p2*, ... = pair style specific quantities for allowed N values
 
 * zero or more keyword/arg pairs may be appended
 * keyword = *cutoff*
@@ -57,7 +57,7 @@ force cutoff distance for that interaction, as defined by the
 commands.
 
 The value *dist* is the distance between the pair of atoms.
-The values *dx*, *dy*, and *dz* are the xyz components of the
+The values *dx*, *dy*, and *dz* are the :math:`(x,y,z)` components of the
 *distance* between the pair of atoms. This value is always the
 distance from the atom of lower to the one with the higher id.
 
@@ -65,21 +65,21 @@ The value *eng* is the interaction energy for the pair of atoms.
 
 The value *force* is the force acting between the pair of atoms, which
 is positive for a repulsive force and negative for an attractive
-force.  The values *fx*, *fy*, and *fz* are the xyz components of
+force.  The values *fx*, *fy*, and *fz* are the :math:`(x,y,z)` components of
 *force* on atom I.
 
 A pair style may define additional pairwise quantities which can be
-accessed as *p1* to *pN*, where N is defined by the pair style.  Most
-pair styles do not define any additional quantities, so N = 0.  An
-example of ones that do are the :doc:`granular pair styles <pair_gran>`
+accessed as *p1* to *pN*, where :math:`N` is defined by the pair style.
+Most pair styles do not define any additional quantities, so :math:`N = 0`.
+An example of ones that do are the :doc:`granular pair styles <pair_gran>`
 which calculate the tangential force between two particles and return
-its components and magnitude acting on atom I for N = 1,2,3,4.  See
-individual pair styles for details.
+its components and magnitude acting on atom :math:`I` for
+:math:`N \in \{1,2,3,4\}`.  See individual pair styles for details.
 
 When using *pN* with pair style *hybrid*, the output will be the Nth
 quantity from the sub-style that computes the pairwise interaction
 (based on atom types).  If that sub-style does not define a *pN*,
-the output will be 0.0.  The maximum allowed N is the maximum number
+the output will be 0.0.  The maximum allowed :math:`N` is the maximum number
 of quantities provided by any sub-style.
 
 When using *pN* with pair style *hybrid/overlay* the quantities
@@ -104,7 +104,9 @@ the pairwise cutoff defined by the :doc:`pair_style <pair_style>`
 command for the types of the two atoms is used.  For the *radius*
 setting, the sum of the radii of the two particles is used as a
 cutoff.  For example, this is appropriate for granular particles which
-only interact when they are overlapping, as computed by :doc:`granular pair styles <pair_gran>`.  Note that if a granular model defines atom
+only interact when they are overlapping, as computed by
+:doc:`granular pair styles <pair_gran>`.
+Note that if a granular model defines atom
 types such that all particles of a specific type are monodisperse
 (same diameter), then the two settings are effectively identical.
 
@@ -113,7 +115,8 @@ no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, pair output from the :doc:`compute property/local <compute_property_local>` command can be combined
+For example, pair output from the
+:doc:`compute property/local <compute_property_local>` command can be combined
 with data from this command and output by the :doc:`dump local <dump>`
 command in a consistent way.
 
@@ -127,13 +130,13 @@ Here is an example of how to do this:
 
 .. note::
 
-   For pairs, if two atoms I,J are involved in 1-2, 1-3, 1-4
+   For pairs, if two atoms I,J are involved in 1--2, 1--3, and 1--4
    interactions within the molecular topology, their pairwise interaction
    may be turned off, and thus they may not appear in the neighbor list,
    and will not be part of the local data created by this command.  More
    specifically, this will be true of I,J pairs with a weighting factor
    of 0.0; pairs with a non-zero weighting factor are included.  The
-   weighting factors for 1-2, 1-3, and 1-4 pairwise interactions are set
+   weighting factors for 1--2, 1--3, and 1--4 pairwise interactions are set
    by the :doc:`special_bonds <special_bonds>` command.  An exception is if
    long-range Coulombics are being computed via the
    :doc:`kspace_style <kspace_style>` command, then atom pairs with
diff --git a/doc/src/compute_pe.rst b/doc/src/compute_pe.rst
index 4597ea7533..a96bdd249e 100644
--- a/doc/src/compute_pe.rst
+++ b/doc/src/compute_pe.rst
@@ -6,7 +6,7 @@ compute pe command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID pe keyword ...
 
@@ -32,14 +32,14 @@ entire system of atoms.  The specified group must be "all".  See the
 energies.  These per-atom values could be summed for a group of atoms
 via the :doc:`compute reduce <compute_reduce>` command.
 
-The energy is calculated by the various pair, bond, etc potentials
+The energy is calculated by the various pair, bond, etc. potentials
 defined for the simulation.  If no extra keywords are listed, then the
 potential energy is the sum of pair, bond, angle, dihedral, improper,
-kspace (long-range), and fix energy.  I.e. it is as if all the
-keywords were listed.  If any extra keywords are listed, then only
+:math:`k`-space (long-range), and fix energy (i.e., it is as though all the
+keywords were listed).  If any extra keywords are listed, then only
 those components are summed to compute the potential energy.
 
-The Kspace contribution requires 1 extra FFT each timestep the energy
+The :math:`k`-space contribution requires 1 extra FFT each timestep the energy
 is calculated, if using the PPPM solver via the :doc:`kspace_style pppm <kspace_style>` command.  Thus it can increase the cost of the
 PPPM calculation if it is needed on a large fraction of the simulation
 timesteps.
diff --git a/doc/src/compute_pe_atom.rst b/doc/src/compute_pe_atom.rst
index ab6db9c786..99f63ca877 100644
--- a/doc/src/compute_pe_atom.rst
+++ b/doc/src/compute_pe_atom.rst
@@ -6,7 +6,7 @@ compute pe/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID pe/atom keyword ...
 
@@ -34,20 +34,20 @@ you want the potential energy of the entire system.
 The per-atom energy is calculated by the various pair, bond, etc
 potentials defined for the simulation.  If no extra keywords are
 listed, then the potential energy is the sum of pair, bond, angle,
-dihedral,improper, kspace (long-range), and fix energy.  I.e. it is as
-if all the keywords were listed.  If any extra keywords are listed,
+dihedral, improper, :math:`k`-space (long-range), and fix energy (i.e., it is as
+though all the keywords were listed).  If any extra keywords are listed,
 then only those components are summed to compute the potential energy.
 
 Note that the energy of each atom is due to its interaction with all
 other atoms in the simulation, not just with other atoms in the group.
 
-For an energy contribution produced by a small set of atoms (e.g. 4
+For an energy contribution produced by a small set of atoms (e.g., 4
 atoms in a dihedral or 3 atoms in a Tersoff 3-body interaction), that
-energy is assigned in equal portions to each atom in the set.
-E.g. 1/4 of the dihedral energy to each of the 4 atoms.
+energy is assigned in equal portions to each atom in the set (e.g., 1/4 of the
+dihedral energy to each of the four atoms).
 
 The :doc:`dihedral_style charmm <dihedral_charmm>` style calculates
-pairwise interactions between 1-4 atoms.  The energy contribution of
+pairwise interactions between 1--4 atoms.  The energy contribution of
 these terms is included in the pair energy, not the dihedral energy.
 
 The KSpace contribution is calculated using the method in
@@ -81,8 +81,9 @@ in the last 2 columns of thermo output:
 .. note::
 
    The per-atom energy does not include any Lennard-Jones tail
-   corrections to the energy added by the :doc:`pair_modify tail yes <pair_modify>` command, since those are contributions to the
-   global system energy.
+   corrections to the energy added by the
+   :doc:`pair_modify tail yes <pair_modify>` command, since those are
+   contributions to the global system energy.
 
 Output info
 """""""""""
diff --git a/doc/src/compute_plasticity_atom.rst b/doc/src/compute_plasticity_atom.rst
index 6861dd7cfc..45d77d228d 100644
--- a/doc/src/compute_plasticity_atom.rst
+++ b/doc/src/compute_plasticity_atom.rst
@@ -6,7 +6,7 @@ compute plasticity/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID plasticity/atom
 
@@ -24,16 +24,19 @@ Description
 """""""""""
 
 Define a computation that calculates the per-atom plasticity for each
-atom in a group.  This is a quantity relevant for :doc:`Peridynamics models <pair_peri>`.  See `this document <PDF/PDLammps_overview.pdf>`_
+atom in a group.  This is a quantity relevant for
+:doc:`Peridynamics models <pair_peri>`.
+See `this document <PDF/PDLammps_overview.pdf>`_
 for an overview of LAMMPS commands for Peridynamics modeling.
 
 The plasticity for a Peridynamic particle is the so-called consistency
-parameter (lambda).  For elastic deformation lambda = 0, otherwise
-lambda > 0 for plastic deformation.  For details, see
+parameter (:math:`\lambda`).  For elastic deformation, :math:`\lambda = 0`,
+otherwise :math:`\lambda > 0` for plastic deformation.  For details, see
 :ref:`(Mitchell) <Mitchell>` and the PDF doc included in the LAMMPS
 distribution in `doc/PDF/PDLammps_EPS.pdf <PDF/PDLammps_EPS.pdf>`_.
 
-This command can be invoked for one of the Peridynamic :doc:`pair styles <pair_peri>`: peri/eps.
+This command can be invoked for one of the Peridynamic
+:doc:`pair styles <pair_peri>`: peri/eps.
 
 The plasticity value will be 0.0 for atoms not in the specified
 compute group.
@@ -46,7 +49,7 @@ any command that uses per-atom values from a compute as input.  See
 the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
 
-The per-atom vector values are unitless numbers (lambda) >= 0.0.
+The per-atom vector values are unitless numbers :math:`\lambda \ge 0.0`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst
index ab57786c05..bf344be270 100644
--- a/doc/src/compute_pressure.rst
+++ b/doc/src/compute_pressure.rst
@@ -6,7 +6,7 @@ compute pressure command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID pressure temp-ID keyword ...
 
@@ -29,7 +29,8 @@ Description
 """""""""""
 
 Define a computation that calculates the pressure of the entire system
-of atoms.  The specified group must be "all".  See the :doc:`compute stress/atom <compute_stress_atom>` command if you want per-atom
+of atoms.  The specified group must be "all".  See the
+:doc:`compute stress/atom <compute_stress_atom>` command if you want per-atom
 pressure (stress).  These per-atom values could be summed for a group
 of atoms via the :doc:`compute reduce <compute_reduce>` command.
 
@@ -37,35 +38,37 @@ The pressure is computed by the formula
 
 .. math::
 
-   P = \frac{N k_B T}{V} + \frac{\sum_{i}^{N'} r_i \bullet f_i}{dV}
+   P = \frac{N k_B T}{V} + \frac{1}{V d}\sum_{i=1}^{N'} \vec r_i \cdot \vec f_i
 
 where *N* is the number of atoms in the system (see discussion of DOF
-below), :math:`k_B` is the Boltzmann constant, *T* is the temperature, d
-is the dimensionality of the system (2 or 3 for 2d/3d), and *V* is the
-system volume (or area in 2d).  The second term is the virial, equal to
--dU/dV, computed for all pairwise as well as 2-body, 3-body, 4-body,
-many-body, and long-range interactions, where :math:`r_i` and
-:math:`f_i` are the position and force vector of atom *i*, and the black
-dot indicates a dot product.  This is computed in parallel for each
-sub-domain and then summed over all parallel processes. Thus N'
-necessarily includes atoms from neighboring sub-domains (so-called ghost
-atoms) and the position and force vectors of ghost atoms are thus
-included in the summation.  Only when running in serial and without
-periodic boundary conditions is N' = N = the number of atoms in the
-system.  :doc:`Fixes <fix>` that impose constraints (e.g. the :doc:`fix
-shake <fix_shake>` command) may also contribute to the virial term.
+below), :math:`k_B` is the Boltzmann constant, :math:`T` is the
+temperature, *d* is the dimensionality of the system (2 for 2d, 3 for
+3d), and *V* is the system volume (or area in 2d).  The second term is
+the virial, equal to :math:`-dU/dV`, computed for all pairwise as well
+as 2-body, 3-body, 4-body, many-body, and long-range interactions, where
+:math:`\vec r_i` and :math:`\vec f_i` are the position and force vector
+of atom *i*, and the dot indicates the dot product (scalar product).
+This is computed in parallel for each sub-domain and then summed over
+all parallel processes. Thus :math:`N'` necessarily includes atoms from
+neighboring sub-domains (so-called ghost atoms) and the position and
+force vectors of ghost atoms are thus included in the summation.  Only
+when running in serial and without periodic boundary conditions is
+:math:`N' = N` the number of atoms in the system.  :doc:`Fixes <fix>`
+that impose constraints (e.g., the :doc:`fix shake <fix_shake>` command)
+may also contribute to the virial term.
 
 A symmetric pressure tensor, stored as a 6-element vector, is also
-calculated by this compute.  The 6 components of the vector are
-ordered xx, yy, zz, xy, xz, yz.  The equation for the I,J components
-(where I and J = x,y,z) is similar to the above formula, except that
-the first term uses components of the kinetic energy tensor and the
+calculated by this compute.  The six components of the vector are
+ordered :math:`xx,` :math:`yy,` :math:`zz,` :math:`xy,` :math:`xz,` :math:`yz.`
+The equation for the :math:`(I,J)` components (where :math:`I` and :math:`J`
+are :math:`x`, :math:`y`, or :math:`z`) is similar to the above formula,
+except that the first term uses components of the kinetic energy tensor and the
 second term uses components of the virial tensor:
 
 .. math::
 
-   P_{IJ} = \frac{\sum_{k}^{N} m_k v_{k_I} v_{k_J}}{V} +
-   \frac{\sum_{k}^{N'} r_{k_I} f_{k_J}}{V}
+   P_{IJ} = \frac{1}{V}\sum_{k=1}^{N} m_k v_{k_I} v_{k_J} +
+   \frac{1}{V}\sum_{k=1}^{N'} r_{k_I} f_{k_J}.
 
 If no extra keywords are listed, the entire equations above are
 calculated.  This includes a kinetic energy (temperature) term and the
@@ -89,27 +92,30 @@ command.  If the kinetic energy is not included in the pressure, than
 the temperature compute is not used and can be specified as NULL.
 Normally the temperature compute used by compute pressure should
 calculate the temperature of all atoms for consistency with the virial
-term, but any compute style that calculates temperature can be used,
-e.g. one that excludes frozen atoms or other degrees of freedom.
+term, but any compute style that calculates temperature can be used
+(e.g., one that excludes frozen atoms or other degrees of freedom).
 
 Note that if desired the specified temperature compute can be one that
 subtracts off a bias to calculate a temperature using only the thermal
-velocity of the atoms, e.g. by subtracting a background streaming
-velocity.  See the doc pages for individual :doc:`compute commands <compute>` to determine which ones include a bias.
+velocity of the atoms (e.g., by subtracting a background streaming
+velocity).
+See the doc pages for individual :doc:`compute commands <compute>` to determine
+which ones include a bias.
 
-Also note that the N in the first formula above is really
-degrees-of-freedom divided by d = dimensionality, where the DOF value
-is calculated by the temperature compute.  See the various :doc:`compute temperature <compute>` styles for details.
+Also note that the :math:`N` in the first formula above is really
+degrees-of-freedom divided by :math:`d` = dimensionality, where the DOF value
+is calculated by the temperature compute.
+See the various :doc:`compute temperature <compute>` styles for details.
 
-A compute of this style with the ID of "thermo_press" is created when
+A compute of this style with the ID of thermo_press is created when
 LAMMPS starts up, as if this command were in the input script:
 
 .. code-block:: LAMMPS
 
    compute thermo_press all pressure thermo_temp
 
-where "thermo_temp" is the ID of a similarly defined compute of style
-"temp".  See the "thermo_style" command for more details.
+where thermo_temp is the ID of a similarly defined compute of style
+"temp".  See the :doc:`thermo_style <thermo_style>` command for more details.
 
 ----------
 
@@ -122,12 +128,13 @@ Output info
 
 This compute calculates a global scalar (the pressure) and a global
 vector of length 6 (pressure tensor), which can be accessed by indices
-1-6.  These values can be used by any command that uses global scalar
+1--6.  These values can be used by any command that uses global scalar
 or vector values from a compute as input.  See the :doc:`Howto output
 <Howto_output>` page for an overview of LAMMPS output options.
 
 The ordering of values in the symmetric pressure tensor is as follows:
-pxx, pyy, pzz, pxy, pxz, pyz.
+:math:`p_{xx},` :math:`p_{yy},` :math:`p_{zz},` :math:`p_{xy},`
+:math:`p_{xz},` :math:`p_{yz}.`
 
 The scalar and vector values calculated by this compute are
 "intensive".  The scalar and vector values will be in pressure
diff --git a/doc/src/compute_pressure_uef.rst b/doc/src/compute_pressure_uef.rst
index 2e53961d00..2168272b57 100644
--- a/doc/src/compute_pressure_uef.rst
+++ b/doc/src/compute_pressure_uef.rst
@@ -6,7 +6,7 @@ compute pressure/uef command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID pressure/uef temp-ID keyword ...
 
@@ -42,14 +42,14 @@ Restrictions
 """"""""""""
 
 This fix is part of the UEF package. It is only enabled if LAMMPS
-was built with that package. See the :doc:`Build package <Build_package>` page for more info.
+was built with that package. See the :doc:`Build package <Build_package>` page
+for more info.
 
 This command can only be used when :doc:`fix nvt/uef <fix_nh_uef>`
 or :doc:`fix npt/uef <fix_nh_uef>` is active.
 
 The kinetic contribution to the pressure tensor
-will be accurate only when
-the compute specified by *temp-ID* is a
+will be accurate only when the compute specified by *temp-ID* is a
 :doc:`compute temp/uef <compute_temp_uef>`.
 
 Related commands
diff --git a/doc/src/compute_property_atom.rst b/doc/src/compute_property_atom.rst
index fee859d96e..71cf4dda72 100644
--- a/doc/src/compute_property_atom.rst
+++ b/doc/src/compute_property_atom.rst
@@ -6,7 +6,7 @@ compute property/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID property/atom input1 input2 ...
 
@@ -31,7 +31,7 @@ Syntax
                              corner2x, corner2y, corner2z,
                              corner3x, corner3y, corner3z,
                              i_name, d_name, i2_name[I], d2_name[I],
-                             vfrac, s0, spin, eradius, ervel, erforce,
+                             vfrac, s0, espin, eradius, ervel, erforce,
                              rho, drho, e, de, cv, buckling,
 
   .. parsed-literal::
@@ -76,7 +76,7 @@ Syntax
   .. parsed-literal::
 
            EFF and AWPMD package per-atom properties:
-           spin = electron spin
+           espin = electron spin
            eradius = electron radius
            ervel = electron radial velocity
            erforce = electron radial force
@@ -127,7 +127,7 @@ LAMMPS.
 The values are stored in a per-atom vector or array as discussed
 below.  Zeroes are stored for atoms not in the specified group or for
 quantities that are not defined for a particular particle in the group
-(e.g. *shapex* if the particle is not an ellipsoid).
+(e.g., *shapex* if the particle is not an ellipsoid).
 
 Attributes *i_name*, *d_name*, *i2_name*, *d2_name* refer to custom
 per-atom integer and floating-point vectors or arrays that have been
@@ -135,7 +135,7 @@ added via the :doc:`fix property/atom <fix_property_atom>` command.
 When that command is used specific names are given to each attribute
 which are the "name" portion of these attributes.  For arrays *i2_name*
 and *d2_name*, the column of the array must also be included following
-the name in brackets: e.g. d2_xyz[2], i2_mySpin[3].
+the name in brackets (e.g., d2_xyz[2] or i2_mySpin[3]).
 
 The additional quantities only accessible via this command, and not
 directly via the :doc:`dump custom <dump>` command, are as follows.
@@ -144,21 +144,21 @@ directly via the :doc:`dump custom <dump>` command, are as follows.
 number of explicit bonds assigned to an atom.  Note that if the
 :doc:`newton bond <newton>` command is set to *on*\ , which is the
 default, then every bond in the system is assigned to only one of the
-two atoms in the bond.  Thus a bond between atoms I,J may be tallied
-for either atom I or atom J.  If :doc:`newton bond off <newton>` is
-set, it will be tallied with both atom I and atom J.
+two atoms in the bond.  Thus a bond between atoms :math:`I` and :math:`J` may
+be tallied for either atom :math:`I` or atom :math:`J`.
+If :doc:`newton bond off <newton>` is set, it will be tallied with both atom
+:math:`I` and atom :math:`J`.
 
-*Shapex*, *shapey*, and *shapez* are defined for ellipsoidal particles
-and define the 3d shape of each particle.
+The quantities *shapex*, *shapey*, and *shapez* are defined for ellipsoidal
+particles and define the 3d shape of each particle.
 
-*Quatw*, *quati*, *quatj*, and *quatk* are defined for ellipsoidal
-particles and body particles and store the 4-vector quaternion
+The quantities *quatw*, *quati*, *quatj*, and *quatk* are defined for
+ellipsoidal particles and body particles and store the 4-vector quaternion
 representing the orientation of each particle.  See the :doc:`set <set>`
 command for an explanation of the quaternion vector.
 
-*End1x*, *end1y*, *end1z*, *end2x*, *end2y*, *end2z*, are
-defined for line segment particles and define the end points of each
-line segment.
+*End1x*, *end1y*, *end1z*, *end2x*, *end2y*, *end2z*, are defined for line
+segment particles and define the end points of each line segment.
 
 *Corner1x*, *corner1y*, *corner1z*, *corner2x*, *corner2y*,
 *corner2z*, *corner3x*, *corner3y*, *corner3z*, are defined for
@@ -167,6 +167,10 @@ triangular particles and define the corner points of each triangle.
 In addition, the various per-atom quantities listed above for specific
 packages are only accessible by this command.
 
+.. versionchanged:: TBD
+
+  The *espin* property was previously called *spin*.
+
 Output info
 """""""""""
 
@@ -179,12 +183,12 @@ per-atom values from a compute as input.  See the :doc:`Howto output
 <Howto_output>` page for an overview of LAMMPS output options.
 
 The vector or array values will be in whatever :doc:`units <units>` the
-corresponding attribute is in, e.g. velocity units for vx, charge
-units for q, etc.
+corresponding attribute is in (e.g., velocity units for *vx*, charge
+units for *q*).
 
-For the spin quantities, sp is in the units of the Bohr magneton, spx,
-spy, and spz are unitless quantities, and fmx, fmy and fmz are given
-in rad/THz.
+For the spin quantities, *sp* is in the units of the Bohr magneton;
+*spx*, *spy*, and *spz* are unitless quantities; and *fmx*, *fmy*, and *fmz*
+are given in rad/THz.
 
 Restrictions
 """"""""""""
@@ -194,8 +198,8 @@ Related commands
 """"""""""""""""
 
 :doc:`dump custom <dump>`, :doc:`compute reduce <compute_reduce>`,
-:doc::doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk
-:doc:<fix_ave_chunk>`, `fix property/atom <fix_property_atom>`
+:doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`,
+:doc:`fix property/atom <fix_property_atom>`
 
 Default
 """""""
diff --git a/doc/src/compute_property_chunk.rst b/doc/src/compute_property_chunk.rst
index 48b3641e84..7c06b8d51e 100644
--- a/doc/src/compute_property_chunk.rst
+++ b/doc/src/compute_property_chunk.rst
@@ -6,7 +6,7 @@ compute property/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID property/chunk chunkID input1 input2 ...
 
@@ -35,19 +35,24 @@ Description
 Define a computation that stores the specified attributes of chunks of
 atoms.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
+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>` and :doc:`Howto chunk <Howto_chunk>`
-doc pages for details of how chunks can be defined and examples of how
-they can be used to measure properties of a system.
+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>`
+and :doc:`Howto chunk <Howto_chunk>` doc pages for details of how chunks can be
+defined and examples of how they can be used to measure properties of a system.
 
 This compute calculates and stores the specified attributes of chunks
-as global data so they can be accessed by other :doc:`output commands <Howto_output>` and used in conjunction with other
-commands that generate per-chunk data, such as :doc:`compute com/chunk <compute_com_chunk>` or :doc:`compute msd/chunk <compute_msd_chunk>`.
+as global data so they can be accessed by other
+:doc:`output commands <Howto_output>` and used in conjunction with other
+commands that generate per-chunk data, such as
+:doc:`compute com/chunk <compute_com_chunk>` or
+:doc:`compute msd/chunk <compute_msd_chunk>`.
 
 Note that only atoms in the specified group contribute to the
-calculation of the *count* attribute.  The :doc:`compute chunk/atom <compute_chunk_atom>` command defines its own group;
+calculation of the *count* attribute.  The
+:doc:`compute chunk/atom <compute_chunk_atom>` command defines its own group;
 atoms will have a chunk ID = 0 if they are not in that group,
 signifying they are not assigned to a chunk, and will thus also not
 contribute to this calculation.  You can specify the "all" group for
@@ -59,7 +64,7 @@ The *count* attribute is the number of atoms in the chunk.
 The *id* attribute stores the original chunk ID for each chunk.  It
 can only be used if the *compress* keyword was set to *yes* for the
 :doc:`compute chunk/atom <compute_chunk_atom>` command referenced by
-chunkID.  This means that the original chunk IDs (e.g. molecule IDs)
+chunkID.  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 (molecule ID in this case) of 415.  The *id* attribute will
@@ -75,7 +80,7 @@ is the center point of the bin in the corresponding dimension.  Style
 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
 *coordN* attributes will be in distance :doc:`units <units>`.  If the
 value of the *units* keyword is *reduced*, the *coordN* attributes
-will be in unitless reduced units (0-1).
+will be in unitless reduced units (0--1).
 
 The simplest way to output the results of the compute property/chunk
 calculation to a file is to use the :doc:`fix ave/time <fix_ave_time>`
diff --git a/doc/src/compute_property_local.rst b/doc/src/compute_property_local.rst
index 357f46b70d..f1234ade09 100644
--- a/doc/src/compute_property_local.rst
+++ b/doc/src/compute_property_local.rst
@@ -6,37 +6,65 @@ compute property/local command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID property/local attribute1 attribute2 ... keyword args ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * property/local = style name of this compute command
-* one or more attributes may be appended
+* one or more attributes of the same type (neighbor, pair, bond, angle,
+  dihedral, or improper) may be appended
 
   .. parsed-literal::
 
-       possible attributes = natom1 natom2 ntype1 ntype2
-                             patom1 patom2 ptype1 ptype2
-                             batom1 batom2 btype
-                             aatom1 aatom2 aatom3 atype
-                             datom1 datom2 datom3 datom4 dtype
-                             iatom1 iatom2 iatom3 iatom4 itype
+     possible attributes = natom1, natom2, ntype1, ntype2,
+                           patom1, patom2, ptype1, ptype2,
+                           batom1, batom2, btype,
+                           aatom1, aatom2, aatom3, atype,
+                           datom1, datom2, datom3, datom4, dtype,
+                           iatom1, iatom2, iatom3, iatom4, itype
+
+  * Neighbor attributes
 
   .. parsed-literal::
 
-          natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff)
-          ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff)
-          patom1, patom2 = IDs of 2 atoms in each pair (within force cutoff)
-          ptype1, ptype2 = type of 2 atoms in each pair (within force cutoff)
-          batom1, batom2 = IDs of 2 atoms in each bond
-          btype = bond type of each bond
-          aatom1, aatom2, aatom3 = IDs of 3 atoms in each angle
-          atype = angle type of each angle
-          datom1, datom2, datom3, datom4 = IDs of 4 atoms in each dihedral
-          dtype = dihedral type of each dihedral
-          iatom1, iatom2, iatom3, iatom4 = IDs of 4 atoms in each improper
-          itype = improper type of each improper
+     natom1, natom2 = store IDs of 2 atoms in each pair (within neighbor cutoff)
+     ntype1, ntype2 = store types of 2 atoms in each pair (within neighbor cutoff)
+
+  * Pair attributes
+
+  .. parsed-literal::
+
+     patom1, patom2 = store IDs of 2 atoms in each pair (within force cutoff)
+     ptype1, ptype2 = store types of 2 atoms in each pair (within force cutoff)
+
+  * Bond attributes
+
+  .. parsed-literal::
+
+     batom1, batom2 = store IDs of 2 atoms in each bond
+     btype = store bond type of each bond
+
+  * Angle attributes
+
+  .. parsed-literal::
+
+     aatom1, aatom2, aatom3 = store IDs of 3 atoms in each angle
+     atype = store angle type of each angle
+
+  * Dihedral attributes
+
+  .. parsed-literal::
+
+     datom1, datom2, datom3, datom4 = store IDs of 4 atoms in each dihedral
+     dtype = store dihedral type of each dihedral
+
+  * Improper attributes
+
+  .. parsed-literal::
+
+     iatom1, iatom2, iatom3, iatom4 = store IDs of 4 atoms in each improper
+     itype = store improper type of each improper
 
 * zero or more keyword/arg pairs may be appended
 * keyword = *cutoff*
@@ -66,7 +94,7 @@ If multiple attributes are specified then they must all generate the
 same amount of information, so that the resulting local array has the
 same number of rows for each column.  This means that only bond
 attributes can be specified together, or angle attributes, etc.  Bond
-and angle attributes can not be mixed in the same compute
+and angle attributes cannot be mixed in the same compute
 property/local command.
 
 If the inputs are pair attributes, the local data is generated by
@@ -113,21 +141,21 @@ same for local vectors or arrays generated by other compute commands.
 For example, output from the :doc:`compute bond/local <compute_bond_local>` command can be combined with bond
 atom indices from this command and output by the :doc:`dump local <dump>` command in a consistent way.
 
-The *natom1* and *natom2*, or *patom1* and *patom2* attributes refer
+The *natom1* and *natom2* or *patom1* and *patom2* attributes refer
 to the atom IDs of the 2 atoms in each pairwise interaction computed
 by the :doc:`pair_style <pair_style>` command.  The *ntype1* and
-*ntype2*, or *ptype1* and *ptype2* attributes refer to the atom types
+*ntype2* or *ptype1* and *ptype2* attributes refer to the atom types
 of the 2 atoms in each pairwise interaction.
 
 .. note::
 
-   For pairs, if two atoms I,J are involved in 1-2, 1-3, 1-4
+   For pairs, if two atoms :math:`I,J` are involved in 1--2, 1--3, 1--4
    interactions within the molecular topology, their pairwise interaction
    may be turned off, and thus they may not appear in the neighbor list,
    and will not be part of the local data created by this command.  More
-   specifically, this may be true of I,J pairs with a weighting factor of
-   0.0; pairs with a non-zero weighting factor are included.  The
-   weighting factors for 1-2, 1-3, and 1-4 pairwise interactions are set
+   specifically, this may be true of :math:`I,J` pairs with a weighting factor
+   of 0.0; pairs with a non-zero weighting factor are included.  The
+   weighting factors for 1--2, 1--3, and 1--4 pairwise interactions are set
    by the :doc:`special_bonds <special_bonds>` command.
 
 The *batom1* and *batom2* attributes refer to the atom IDs of the 2
@@ -136,7 +164,7 @@ the type of the bond, from 1 to Nbtypes = # of bond types.  The number
 of bond types is defined in the data file read by the
 :doc:`read_data <read_data>` command.
 
-The attributes that start with "a", "d", "i", refer to similar values
+The attributes that start with "a", "d", and "i" refer to similar values
 for :doc:`angles <angle_style>`, :doc:`dihedrals <dihedral_style>`, and
 :doc:`impropers <improper_style>`.
 
@@ -149,7 +177,8 @@ the array is the number of bonds, angles, etc.  If a single input is
 specified, a local vector is produced.  If two or more inputs are
 specified, a local array is produced where the number of columns = the
 number of inputs.  The vector or array can be accessed by any command
-that uses local values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+that uses local values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The vector or array values will be integers that correspond to the
diff --git a/doc/src/compute_ptm_atom.rst b/doc/src/compute_ptm_atom.rst
index 3e209d1dc5..3d024802ab 100644
--- a/doc/src/compute_ptm_atom.rst
+++ b/doc/src/compute_ptm_atom.rst
@@ -6,13 +6,13 @@ compute ptm/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID ptm/atom structures threshold group2-ID
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * ptm/atom = style name of this compute command
-* structures = structure types to search for
+* structures = *default* or *all* or any hyphen-separated combination of *fcc*, *hcp*, *bcc*, *ico*, *sc*, *dcub*, *dhex*, or *graphene* = structure types to search for
 * threshold = lattice distortion threshold (RMSD)
 * group2-ID determines which group is used for neighbor selection (optional, default "all")
 
@@ -43,9 +43,10 @@ Currently, there are seven lattice structures PTM recognizes:
 * dhex (diamond hexagonal) = 7
 * graphene = 8
 
-The value of the PTM structure will be 0 for unknown types and -1 for atoms not in the specified
-compute group.  The choice of structures to search for can be specified using the "structures"
-argument, which is a hyphen-separated list of structure keywords.
+The value of the PTM structure will be 0 for unknown types and :math:`-1` for
+atoms not in the specified compute group.  The choice of structures to search
+for can be specified using the "structures" argument, which is a
+hyphen-separated list of structure keywords.
 Two convenient pre-set options are provided:
 
 * default: fcc-hcp-bcc-ico
@@ -63,21 +64,25 @@ The deviation is calculated as:
 
 .. math::
 
-   \text{RMSD}(\mathbf{u}, \mathbf{v}) = \min_{s, \mathbf{Q}} \sqrt{\frac{1}{N} \sum\limits_{i=1}^{N}
-   {\left|\left| s[\vec{u_i} - \overline{\mathbf{u}}] - \mathbf{Q} \vec{v_i} \right|\right|}^2}
+   \text{RMSD}(\mathbf{u}, \mathbf{v})
+    = \min_{s, \mathbf{Q}} \sqrt{\frac{1}{N} \sum\limits_{i=1}^{N}
+   {\left\lVert s[\vec{u_i} - \mathbf{\bar{u}}]
+                 - \mathbf{Q} \cdot \vec{v_i} \right\rVert}^2}
 
-Here, u and v contain the coordinates of the local and ideal structures respectively,
-s is a scale factor, and Q is a rotation.  The best match is identified by the
-lowest RMSD value, using the optimal scaling, rotation, and correspondence between the
+Here, :math:`\vec u` and :math:`\vec v` contain the coordinates of the local
+and ideal structures respectively, :math:`s` is a scale factor, and
+:math:`\mathbf Q` is a rotation.  The best match is identified by the lowest
+RMSD value, using the optimal scaling, rotation, and correspondence between the
 points.
 
-The 'threshold' keyword sets an upper limit on the maximum permitted deviation before
-a local structure is identified as disordered.  Typical values are in the range 0.1-0.15,
-but larger values may be desirable at higher temperatures.
-A value of 0 is equivalent to infinity and can be used if no threshold is desired.
+The *threshold* keyword sets an upper limit on the maximum permitted deviation
+before a local structure is identified as disordered.  Typical values are in
+the range 0.1--0.15, but larger values may be desirable at higher temperatures.
+A value of 0 is equivalent to infinity and can be used if no threshold is
+desired.
 
 The neighbor list needed to compute this quantity is constructed each
-time the calculation is performed (e.g. each time a snapshot of atoms
+time the calculation is performed (e.g., each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each with a
 *ptm/atom* style. By default the compute processes **all** neighbors
@@ -102,11 +107,12 @@ Results are stored in the per-atom array in the following order:
 * qy
 * qz
 
-The type is a number from -1 to 8.  The rmsd is a positive real number.
+The type is a number from :math:`-1` to 8. The rmsd is a positive real number.
 The interatomic distance is computed from the scale factor in the RMSD equation.
-The (qw,qx,qy,qz) parameters represent the orientation of the local structure
-in quaternion form.  The reference coordinates for each template (from which the
-orientation is determined) can be found in the *ptm_constants.h* file in the PTM source directory.
+The :math:`(qw,qx,qy,qz)` parameters represent the orientation of the local
+structure in quaternion form.  The reference coordinates for each template
+(from which the orientation is determined) can be found in the
+*ptm_constants.h* file in the PTM source directory.
 For atoms that are not within the compute group-ID, all values are set to zero.
 
 Restrictions
diff --git a/doc/src/compute_rdf.rst b/doc/src/compute_rdf.rst
index 85366eab2a..e40775c6e0 100644
--- a/doc/src/compute_rdf.rst
+++ b/doc/src/compute_rdf.rst
@@ -6,7 +6,7 @@ compute rdf command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID rdf Nbin itype1 jtype1 itype2 jtype2 ... keyword/value ...
 
@@ -38,7 +38,7 @@ Description
 """""""""""
 
 Define a computation that calculates the radial distribution function
-(RDF), also called g(r), and the coordination number for a group of
+(RDF), also called :math:`g(r)`, and the coordination number for a group of
 particles.  Both are calculated in histogram form by binning pairwise
 distances into *Nbin* bins from 0.0 to the maximum force cutoff
 defined by the :doc:`pair_style <pair_style>` command or the cutoff
@@ -58,27 +58,27 @@ shell of distances in 3d and a thin ring of distances in 2d.
    using long-range coulomb interactions (\ *coul/long*, *coul/msm*,
    *coul/wolf* or similar.  One way to get around this would be to set
    special_bond scaling factors to very tiny numbers that are not exactly
-   zero (e.g. 1.0e-50). Another workaround is to write a dump file, and
-   use the :doc:`rerun <rerun>` command to compute the RDF for snapshots in
-   the dump file.  The rerun script can use a
+   zero (e.g., :math:`1.0 \times 10^{-50}`).  Another workaround is to write a
+   dump file, and use the :doc:`rerun <rerun>` command to compute the RDF for
+   snapshots in the dump file.  The rerun script can use a
    :doc:`special_bonds <special_bonds>` command that includes all pairs in
    the neighbor list.
 
 By default the RDF is computed out to the maximum force cutoff defined
 by the :doc:`pair_style <pair_style>` command.  If the *cutoff* keyword
-is used, then the RDF is computed accurately out to the *Rcut* > 0.0
+is used, then the RDF is computed accurately out to the *Rcut* :math:`> 0.0`
 distance specified.
 
 .. note::
 
    Normally, you should only use the *cutoff* keyword if no pair
-   style is defined, e.g. the :doc:`rerun <rerun>` command is being used to
-   post-process a dump file of snapshots.  Or if you really want the RDF
+   style is defined (e.g., the :doc:`rerun <rerun>` command is being used to
+   post-process a dump file of snapshots) or if you really want the RDF
    for distances beyond the pair_style force cutoff and cannot easily
    post-process a dump file to calculate it.  This is because using the
    *cutoff* keyword incurs extra computation and possibly communication,
-   which may slow down your simulation.  If you specify a *Rcut* <= force
-   cutoff, you will force an additional neighbor list to be built at
+   which may slow down your simulation.  If you specify *Rcut* :math:`\le`
+   force cutoff, you will force an additional neighbor list to be built at
    every timestep this command is invoked (or every reneighboring
    timestep, whichever is less frequent), which is inefficient.  LAMMPS
    will warn you if this is the case.  If you specify a *Rcut* > force
@@ -92,56 +92,56 @@ distance specified.
 
 The *itypeN* and *jtypeN* arguments are optional.  These arguments
 must come in pairs.  If no pairs are listed, then a single histogram
-is computed for g(r) between all atom types.  If one or more pairs are
+is computed for :math:`g(r)` between all atom types.  If one or more pairs are
 listed, then a separate histogram is generated for each
 *itype*,\ *jtype* pair.
 
 The *itypeN* and *jtypeN* settings can be specified in one of two
 ways.  An explicit numeric value can be used, as in the fourth example
 above.  Or a wild-card asterisk can be used to specify a range of atom
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the
-number of atom types, then an asterisk with no numeric values means
-all types from 1 to N.  A leading asterisk means all types from 1 to n
-(inclusive).  A trailing asterisk means all types from n to N
-(inclusive).  A middle asterisk means all types from m to n
-(inclusive).
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If
+:math:`N` is the number of atom types, then an asterisk with no numeric values
+means all types from 1 to :math:`N`. A leading asterisk means all types from 1
+to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
+(inclusive).  A middle asterisk means all types from m to n (inclusive).
 
 If both *itypeN* and *jtypeN* are single values, as in the fourth example
-above, this means that a g(r) is computed where atoms of type *itypeN*
+above, this means that a :math:`g(r)` is computed where atoms of type *itypeN*
 are the central atom, and atoms of type *jtypeN* are the distribution
 atom.  If either *itypeN* and *jtypeN* represent a range of values via
 the wild-card asterisk, as in the fifth example above, this means that a
-g(r) is computed where atoms of any of the range of types represented
+:math:`g(r)` is computed where atoms of any of the range of types represented
 by *itypeN* are the central atom, and atoms of any of the range of
 types represented by *jtypeN* are the distribution atom.
 
 Pairwise distances are generated by looping over a pairwise neighbor
 list, just as they would be in a :doc:`pair_style <pair_style>`
-computation.  The distance between two atoms I and J is included in a
-specific histogram if the following criteria are met:
+computation.  The distance between two atoms :math:`I` and :math:`J` is
+included in a specific histogram if the following criteria are met:
 
-* atoms I,J are both in the specified compute group
-* the distance between atoms I,J is less than the maximum force cutoff
-* the type of the I atom matches itypeN (one or a range of types)
-* the type of the J atom matches jtypeN (one or a range of types)
+* atoms :math:`I` and :math:`J` are both in the specified compute group
+* the distance between atoms :math:`I` and :math:`J` is less than the maximum
+  force cutoff
+* the type of the :math:`I` atom matches *itypeN* (one or a range of types)
+* the type of the :math:`J` atom matches *jtypeN* (one or a range of types)
 
 It is OK if a particular pairwise distance is included in more than
 one individual histogram, due to the way the *itypeN* and *jtypeN*
 arguments are specified.
 
-The g(r) value for a bin is calculated from the histogram count by
+The :math:`g(r)` value for a bin is calculated from the histogram count by
 scaling it by the idealized number of how many counts there would be
 if atoms of type *jtypeN* were uniformly distributed.  Thus it
 involves the count of *itypeN* atoms, the count of *jtypeN* atoms, the
 volume of the entire simulation box, and the volume of the bin's thin
 shell in 3d (or the area of the bin's thin ring in 2d).
 
-A coordination number coord(r) is also calculated, which is the number
-of atoms of type *jtypeN* within the current bin or closer, averaged
+A coordination number :math:`\mathrm{coord}(r)` is also calculated, which is
+the number of atoms of type *jtypeN* within the current bin or closer, averaged
 over atoms of type *itypeN*\ .  This is calculated as the area- or
-volume-weighted sum of g(r) values over all bins up to and including
+volume-weighted sum of :math:`g(r)` values over all bins up to and including
 the current bin, multiplied by the global average volume density of
-atoms of type jtypeN.
+atoms of type *jtypeN*.
 
 The simplest way to output the results of the compute rdf calculation
 to a file is to use the :doc:`fix ave/time <fix_ave_time>` command, for
@@ -155,12 +155,13 @@ example:
 Output info
 """""""""""
 
-This compute calculates a global array with the number of rows =
-*Nbins*, and the number of columns = 1 + 2\*Npairs, where Npairs is the
-number of I,J pairings specified.  The first column has the bin
-coordinate (center of the bin), Each successive set of 2 columns has
-the g(r) and coord(r) values for a specific set of *itypeN* versus
-*jtypeN* interactions, as described above.  These values can be used
+This compute calculates a global array in which the number of rows is
+*Nbins* and the number of columns is :math:`1 + 2N_\text{pairs}`, where
+:math:`N_\text{pairs}` is the number of :math:`I,J` pairings specified.
+The first column has the bin coordinate (center of the bin), and each
+successive set of two columns has the :math:`g(r)` and :math:`\text{coord}(r)`
+values for a specific set of *itypeN* versus *jtypeN* interactions,
+as described above.  These values can be used
 by any command that uses a global values from a compute as input.  See
 the :doc:`Howto output <Howto_output>` page for an overview of
 LAMMPS output options.
@@ -168,28 +169,29 @@ LAMMPS output options.
 The array values calculated by this compute are all "intensive".
 
 The first column of array values will be in distance
-:doc:`units <units>`.  The g(r) columns of array values are normalized
-numbers >= 0.0.  The coordination number columns of array values are
-also numbers >= 0.0.
+:doc:`units <units>`.  The :math:`g(r)` columns of array values are normalized
+numbers :math:`\ge 0.0`.  The coordination number columns of array values are
+also numbers :math:`\ge 0.0`.
 
 Restrictions
 """"""""""""
 
 The RDF is not computed for distances longer than the force cutoff,
-since processors (in parallel) don't know about atom coordinates for
+since processors (in parallel) do not know about atom coordinates for
 atoms further away than that distance.  If you want an RDF for larger
 distances, you can use the :doc:`rerun <rerun>` command to post-process
 a dump file and set the cutoff for the potential to be longer in the
 rerun script.  Note that in the rerun context, the force cutoff is
 arbitrary, since you are not running dynamics and thus are not changing
-your model.  The definition of g(r) used by LAMMPS is only appropriate
+your model.  The definition of :math:`g(r)` used by LAMMPS is only appropriate
 for characterizing atoms that are uniformly distributed throughout the
 simulation cell. In such cases, the coordination number is still
 correct and meaningful.  As an example, if a large simulation cell
-contains only one atom of type *itypeN* and one of *jtypeN*, then g(r)
+contains only one atom of type *itypeN* and one of *jtypeN*, then :math:`g(r)`
 will register an arbitrarily large spike at whatever distance they
-happen to be at, and zero everywhere else.  Coord(r) will show a step
-change from zero to one at the location of the spike in g(r).
+happen to be at, and zero everywhere else.
+The function :math:`\text{coord}(r)` will show a step
+change from zero to one at the location of the spike in :math:`g(r)`.
 
 .. note::
 
@@ -198,7 +200,7 @@ change from zero to one at the location of the spike in g(r).
    parameters need to be re-computed in every step and include collective
    communication operations. This will reduce performance and limit
    parallel efficiency and scaling. For systems, where only the type
-   of atoms changes (e.g. when using :doc:`fix atom/swap <fix_atom_swap>`),
+   of atoms changes (e.g., when using :doc:`fix atom/swap <fix_atom_swap>`),
    you need to explicitly request the dynamic normalization updates
    via :doc:`compute_modify dynamic yes <compute_modify>`
 
diff --git a/doc/src/compute_reduce.rst b/doc/src/compute_reduce.rst
index c2d85753db..89554ebece 100644
--- a/doc/src/compute_reduce.rst
+++ b/doc/src/compute_reduce.rst
@@ -10,7 +10,7 @@ compute reduce/region command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID style arg mode input1 input2 ... keyword args ...
 
@@ -25,11 +25,11 @@ Syntax
 
 * mode = *sum* or *min* or *max* or *ave* or *sumsq* or *avesq* or *sumabs* or *aveabs*
 * one or more inputs can be listed
-* input = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name
+* input = *x* or *y* or *z* or *vx* or *vy* or *vz* or *fx* or *fy* or *fz* or c_ID or c_ID[N] or f_ID or f_ID[N] or v_name
 
   .. parsed-literal::
 
-       x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
+       *x*,\ *y*,\ *z*,\ *vx*,\ *vy*,\ *vz*,\ *fx*,\ *fy*,\ *fz* = atom attribute (position, velocity, force component)
        c_ID = per-atom or local vector calculated by a compute with ID
        c_ID[I] = Ith column of per-atom or local array calculated by a compute with ID, I can include wildcard (see below)
        f_ID = per-atom or local vector calculated by a fix with ID
@@ -76,10 +76,10 @@ then divides by the number of values in the vector.  The *sumsq*
 option sums the square of the values in the vector into a global
 total.  The *avesq* setting does the same as *sumsq*, then divides the
 sum of squares by the number of values.  The last two options can be
-useful for calculating the variance of some quantity, e.g. variance =
-sumsq - ave\^2.  The *sumabs* option sums the absolute values in the
-vector into a global total.  The *aveabs* setting does the same as
-*sumabs*, then divides the sum of absolute values by the number of
+useful for calculating the variance of some quantity (e.g., variance =
+sumsq :math:`-` ave\ :math:`^2`).  The *sumabs* option sums the absolute
+values in the vector into a global total.  The *aveabs* setting does the same
+as *sumabs*, then divides the sum of absolute values by the number of
 values.
 
 Each listed input is operated on independently.  For per-atom inputs,
@@ -97,20 +97,21 @@ component) or can be the result of a :doc:`compute <compute>` or
 :doc:`fix <fix>` or the evaluation of an atom-style
 :doc:`variable <variable>`.
 
-Note that for values from a compute or fix, the bracketed index I can
+Note that for values from a compute or fix, the bracketed index :math:`I` can
 be specified using a wildcard asterisk with the index to effectively
-specify multiple values.  This takes the form "\*" or "\*n" or "n\*" or
-"m\*n".  If N = the size of the vector (for *mode* = scalar) or the
+specify multiple values.  This takes the form "\*" or "\*n" or "m\*" or
+"m\*n".  If :math:`N` is the size of the vector (for *mode* = scalar) or the
 number of columns in the array (for *mode* = vector), then an asterisk
-with no numeric values means all indices from 1 to N.  A leading
+with no numeric values means all indices from 1 to :math:`N`.  A leading
 asterisk means all indices from 1 to n (inclusive).  A trailing
-asterisk means all indices from n to N (inclusive).  A middle asterisk
+asterisk means all indices from m to :math:`N` (inclusive).  A middle asterisk
 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 compute reduce commands are
-equivalent, since the :doc:`compute stress/atom <compute_stress_atom>`
-command creates a per-atom array with 6 columns:
+had been listed one by one. For example, the following two compute reduce
+commands are equivalent, since the
+:doc:`compute stress/atom <compute_stress_atom>` command creates a per-atom
+array with six columns:
 
 .. code-block:: LAMMPS
 
@@ -121,9 +122,10 @@ command creates a per-atom array with 6 columns:
 
 ----------
 
-The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
-self-explanatory.  Note that other atom attributes can be used as
-inputs to this fix by using the :doc:`compute property/atom <compute_property_atom>` command and then specifying
+The atom attribute values (*x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, and
+*fz*) are self-explanatory.  Note that other atom attributes can be used as
+inputs to this fix by using the
+:doc:`compute property/atom <compute_property_atom>` command and then specifying
 an input value from that compute.
 
 If a value begins with "c\_", a compute ID must follow which has been
@@ -134,7 +136,7 @@ is appended, the vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the 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 asterisk
+discussion above for how :math:`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
@@ -145,27 +147,27 @@ timesteps, which must be compatible with when compute reduce
 references the values, else an error results.  If no bracketed integer
 is appended, the vector calculated by the fix is used.  If a bracketed
 integer is appended, the Ith column of the array calculated by the fix
-is used.  Users can also write code for their own fix style 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.
+is used.  Users can also write code for their own fix style and
+:doc:`add them to LAMMPS <Modify>`.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
+multiple values.
 
 If a value begins with "v\_", a variable name must follow which has
 been previously defined in the input script.  It must be an
 :doc:`atom-style variable <variable>`.  Atom-style variables can
 reference thermodynamic keywords and various per-atom attributes, or
 invoke other computes, fixes, or variables when they are evaluated, so
-this is a very general means of generating per-atom quantities to
-reduce.
+this is a very general means of generating per-atom quantities to reduce.
 
 ----------
 
 If the *replace* keyword is used, two indices *vec1* and *vec2* are
-specified, where each index ranges from 1 to the # of input values.
+specified, where each index ranges from 1 to the number of input values.
 The replace keyword can only be used if the *mode* is *min* or *max*\ .
 It works as follows.  A min/max is computed as usual on the *vec2*
-input vector.  The index N of that value within *vec2* is also stored.
+input vector.  The index :math:`N` of that value within *vec2* is also stored.
 Then, instead of performing a min/max on the *vec1* input vector, the
-stored index is used to select the Nth element of the *vec1* vector.
+stored index is used to select the :math:`N`\ th element of the *vec1* vector.
 
 Thus, for example, if you wish to use this compute to find the bond
 with maximum stretch, you can do it as follows:
@@ -178,8 +180,10 @@ with maximum stretch, you can do it as follows:
    thermo_style custom step temp c_3[1] c_3[2] c_3[3]
 
 The first two input values in the compute reduce command are vectors
-with the IDs of the 2 atoms in each bond, using the :doc:`compute property/local <compute_property_local>` command.  The last input
-value is bond distance, using the :doc:`compute bond/local <compute_bond_local>` command.  Instead of taking the
+with the IDs of the 2 atoms in each bond, using the
+:doc:`compute property/local <compute_property_local>` command.  The last input
+value is bond distance, using the
+:doc:`compute bond/local <compute_bond_local>` command.  Instead of taking the
 max of the two atom ID vectors, which does not yield useful
 information in this context, the *replace* keywords will extract the
 atom IDs for the two atoms in the bond of maximum stretch.  These atom
@@ -192,10 +196,13 @@ value.  If multiple inputs are specified, this compute produces a
 global vector of values, the length of which is equal to the number of
 inputs specified.
 
-As discussed below, for the *sum*, *sumabs* and *sumsq* modes, the value(s)
+As discussed below, for the *sum*, *sumabs*, and *sumsq* modes, the value(s)
 produced by this compute are all "extensive", meaning their value
 scales linearly with the number of atoms involved.  If normalized
-values are desired, this compute can be accessed by the :doc:`thermo_style custom <thermo_style>` command with :doc:`thermo_modify norm yes <thermo_modify>` set as an option.  Or it can be accessed by a
+values are desired, this compute can be accessed by the
+:doc:`thermo_style custom <thermo_style>` command with
+:doc:`thermo_modify norm yes <thermo_modify>` set as an option.
+Or it can be accessed by a
 :doc:`variable <variable>` that divides by the appropriate atom count.
 
 ----------
@@ -203,15 +210,15 @@ values are desired, this compute can be accessed by the :doc:`thermo_style custo
 Output info
 """""""""""
 
-This compute calculates a global scalar if a single input value is
-specified or a global vector of length N where N is the number of
-inputs, and which can be accessed by indices 1 to N.  These values can
+This compute calculates a global scalar if a single input value is specified
+or a global vector of length :math:`N`, where :math:`N` is the number of
+inputs, and which can be accessed by indices 1 to :math:`N`.  These values can
 be used by any command that uses global scalar or vector values from a
 compute as input.  See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
 All the scalar or vector values calculated by this compute are
-"intensive", except when the *sum*, *sumabs* or *sumsq* modes are used on
+"intensive", except when the *sum*, *sumabs*, or *sumsq* modes are used on
 per-atom or local vectors, in which case the calculated values are
 "extensive".
 
diff --git a/doc/src/compute_reduce_chunk.rst b/doc/src/compute_reduce_chunk.rst
index 256ff15920..43fee39cf2 100644
--- a/doc/src/compute_reduce_chunk.rst
+++ b/doc/src/compute_reduce_chunk.rst
@@ -61,7 +61,7 @@ per-atom values for each chunk.
 
 Note that only atoms in the specified group contribute to the
 reduction operation.  If the *chunkID* compute returns a 0 for the
-chunk ID of an atom (i.e. the atom is not in a chunk defined by the
+chunk ID of an atom (i.e., the atom is not in a chunk defined by the
 :doc:`compute chunk/atom <compute_chunk_atom>` command), that atom will
 also not contribute to the reduction operation.  An input that is a
 compute or fix may define its own group which affects the quantities
@@ -74,17 +74,18 @@ of an atom-style :doc:`variable <variable>`.
 
 Note that for values from a compute or fix, the bracketed index I can
 be specified using a wildcard asterisk with the index to effectively
-specify multiple values.  This takes the form "\*" or "\*n" or "n\*" or
-"m\*n".  If N = the size of the vector (for *mode* = scalar) or the
+specify multiple values.  This takes the form "\*" or "\*n" or "m\*" or
+"m\*n".  If :math:`N` is the size of the vector (for *mode* = scalar) or the
 number of columns in the array (for *mode* = vector), then an asterisk
-with no numeric values means all indices from 1 to N.  A leading
+with no numeric values means all indices from 1 to :math:`N`.  A leading
 asterisk means all indices from 1 to n (inclusive).  A trailing
-asterisk means all indices from n to N (inclusive).  A middle asterisk
+asterisk means all indices from n to :math:`N` (inclusive).  A middle asterisk
 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 compute reduce/chunk
-commands are equivalent, since the :doc:`compute property/chunk <compute_property_chunk>` command creates a per-atom
+had been listed one by one.  For example, the following two compute reduce/chunk
+commands are equivalent, since the
+:doc:`compute property/chunk <compute_property_chunk>` command creates a per-atom
 array with 3 columns:
 
 .. code-block:: LAMMPS
@@ -105,9 +106,9 @@ to a group called "phobic".
 
 These commands will assign a unique cluster ID to all HP atoms within
 a specified distance of each other.  A cluster will contain all HP
-atoms in a single molecule, but also the HP atoms in nearby molecules,
-e.g. molecules that have clumped to form a micelle due to the
-attraction induced by the hydrophobicity.  The output of the
+atoms in a single molecule, but also the HP atoms in nearby molecules
+(e.g., molecules that have clumped to form a micelle due to the
+attraction induced by the hydrophobicity).  The output of the
 chunk/reduce command will be a cluster ID per chunk (molecule).
 Molecules with the same cluster ID are in the same micelle.
 
@@ -136,7 +137,7 @@ atoms of that atom's molecule belong to.
 
 The result from compute chunk/spread/atom can be used to define a new
 set of chunks, where all the atoms in all the molecules in the same
-micelle are assigned to the same chunk, i.e. one chunk per micelle.
+micelle are assigned to the same chunk (i.e., one chunk per micelle).
 
 .. code-block:: LAMMPS
 
@@ -144,9 +145,8 @@ micelle are assigned to the same chunk, i.e. one chunk per micelle.
 
 Further analysis on a per-micelle basis can now be performed using any
 of the per-chunk computes listed on the :doc:`Howto chunk <Howto_chunk>`
-doc page.  E.g. count the number of atoms in each micelle, calculate
-its center or mass, shape (moments of inertia), radius of gyration,
-etc.
+doc page (e.g., count the number of atoms in each micelle, calculate
+its center or mass, shape/moments of inertia, and radius of gyration).
 
 .. code-block:: LAMMPS
 
@@ -155,7 +155,7 @@ etc.
 
 Each snapshot in the tmp.micelle file will have one line per micelle
 with its count of atoms, plus a first line for a chunk with all the
-solvent atoms.  By the time 50000 steps have elapsed there are a
+solvent atoms.  By the time 50000 steps have elapsed, there are a
 handful of large micelles.
 
 ----------
diff --git a/doc/src/compute_rigid_local.rst b/doc/src/compute_rigid_local.rst
index 6817f0ac1e..456fc57c38 100644
--- a/doc/src/compute_rigid_local.rst
+++ b/doc/src/compute_rigid_local.rst
@@ -108,7 +108,8 @@ The *mass* attribute is the total mass of the rigid body.
 
 There are two options for outputting the coordinates of the center of
 mass (COM) of the body.  The *x*, *y*, *z* attributes write the COM
-"unscaled", in the appropriate distance :doc:`units <units>` (Angstroms,
+"unscaled", in the appropriate distance :doc:`units <units>`
+(:math:`\mathrm{\mathring A}`,
 sigma, etc).  Use *xu*, *yu*, *zu* if you want the COM "unwrapped" by
 the image flags for each body.  Unwrapped means that if the body
 COM has passed through a periodic boundary one or more times, the value
diff --git a/doc/src/compute_saed.rst b/doc/src/compute_saed.rst
index 37ee302f8f..1a746ab7b9 100644
--- a/doc/src/compute_saed.rst
+++ b/doc/src/compute_saed.rst
@@ -41,8 +41,8 @@ Examples
    compute 1 all saed 0.0251 Al O Kmax 1.70 Zone 0 0 1 dR_Ewald 0.01 c 0.5 0.5 0.5
    compute 2 all saed 0.0251 Ni Kmax 1.70 Zone 0 0 0 c 0.05 0.05 0.05 manual echo
 
-   fix saed/vtk 1 1 1 c_1 file Al2O3_001.saed
-   fix saed/vtk 1 1 1 c_2 file Ni_000.saed
+   fix 1 all saed/vtk 1 1 1 c_1 file Al2O3_001.saed
+   fix 2 all saed/vtk 1 1 1 c_2 file Ni_000.saed
 
 Description
 """""""""""
@@ -86,19 +86,20 @@ will defined using the *c* values for the spacing along each reciprocal
 lattice axis. Note that manual mapping of the reciprocal space mesh is
 good for comparing diffraction results from  multiple simulations; however
 it can reduce the likelihood that Bragg reflections will be satisfied
-unless small spacing parameters <0.05 Angstrom\^(-1) are implemented.
-Meshes with manual spacing do not require a periodic boundary.
+unless small spacing parameters (:math:`<0.05~\mathrm{\mathring A}^-1`)
+are implemented.  Meshes with manual spacing do not require a periodic
+boundary.
 
 The limits of the reciprocal lattice mesh are determined by the use of
 the *Kmax*, *Zone*, and *dR_Ewald* parameters.  The rectilinear mesh
 created about the origin of reciprocal space is terminated at the
 boundary of a sphere of radius *Kmax* centered at the origin.  If
-*Zone* parameters z1=z2=z3=0 are used, diffraction intensities are
+*Zone* parameters *z1* = *z2* = *z3* = 0 are used, diffraction intensities are
 computed throughout the entire spherical volume - note this can
 greatly increase the cost of computation.  Otherwise, *Zone*
-parameters will denote the z1=h, z2=k, and z3=l (in a global since)
-zone axis of an intersecting Ewald sphere.  Diffraction intensities
-will only be computed at the intersection of the reciprocal lattice
+parameters will denote the :math:`z1=h`, :math:`z2=k`, and :math:`z3=\ell`
+(in a global sense) zone axis of an intersecting Ewald sphere.  Diffraction
+intensities will only be computed at the intersection of the reciprocal lattice
 mesh and a *dR_Ewald* thick surface of the Ewald sphere.  See the
 example 3D intensity data and the intersection of a [010] zone axis
 in the below image.
diff --git a/doc/src/compute_smd_triangle_vertices.rst b/doc/src/compute_smd_triangle_vertices.rst
index 9f478b7262..d1aebfb29e 100644
--- a/doc/src/compute_smd_triangle_vertices.rst
+++ b/doc/src/compute_smd_triangle_vertices.rst
@@ -18,7 +18,7 @@ Examples
 
 .. code-block:: LAMMPS
 
-   compute 1 all smd/triangle/mesh/vertices
+   compute 1 all smd/triangle/vertices
 
 Description
 """""""""""
diff --git a/doc/src/compute_stress_atom.rst b/doc/src/compute_stress_atom.rst
index 2c8be0c05a..3b21fbf102 100644
--- a/doc/src/compute_stress_atom.rst
+++ b/doc/src/compute_stress_atom.rst
@@ -10,7 +10,7 @@ compute centroid/stress/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID style temp-ID keyword ...
 
@@ -222,6 +222,26 @@ result. I.e. the last 2 columns of thermo output will be the same:
    <pair_modify>` command, since those are contributions to the global
    system pressure.
 
+The compute stress/atom can be used in a number of ways.  Here is an
+example to compute a 1-d pressure profile in z-direction across the
+complete simulation box. You will need to adjust the number of bins and the
+selections for time averaging to your specific simulation.  This assumes
+that the dimensions of the simulation cell does not change.
+
+.. code-block:: LAMMPS
+
+   # set number of bins
+   variable nbins index 20
+   variable fraction equal 1.0/v_nbins
+   # define bins as chunks
+   compute cchunk all chunk/atom bin/1d x lower ${fraction} units reduced
+   compute stress all stress/atom NULL
+   # apply conversion to pressure early since we have no variable style for processing chunks
+   variable press atom -(c_stress[1]+c_stress[2]+c_stress[3])/(3.0*vol*${fraction})
+   compute binpress all reduce/chunk cchunk sum v_press
+   fix avg all ave/time 10 40 400 c_binpress mode vector file ave_stress.txt
+
+
 Output info
 """""""""""
 
diff --git a/doc/src/compute_stress_mop.rst b/doc/src/compute_stress_mop.rst
index d439e18d34..4ad2261bb0 100644
--- a/doc/src/compute_stress_mop.rst
+++ b/doc/src/compute_stress_mop.rst
@@ -10,7 +10,7 @@ compute stress/mop/profile command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID style dir args keywords ...
 
@@ -28,6 +28,9 @@ Syntax
        origin = *lower* or *center* or *upper* or coordinate value (distance units) is the position of the first plane
        delta = value (distance units) is the distance between planes
 
+Examples
+""""""""
+
 .. code-block:: LAMMPS
 
    compute 1 all stress/mop x lower total
@@ -49,7 +52,7 @@ components are computed in directions *dir*,\ *x*\ ; *dir*,\ *y*\ ; and
 *dir*,\ *z*\ ; where *dir* is the direction normal to the plane, while
 in compute *stress/mop/profile* the profile of the stress is computed.
 
-Contrary to methods based on histograms of atomic stress (i.e. using
+Contrary to methods based on histograms of atomic stress (i.e., using
 :doc:`compute stress/atom <compute_stress_atom>`), the method of planes is
 compatible with mechanical balance in heterogeneous systems and at
 interfaces :ref:`(Todd) <mop-todd>`.
@@ -57,9 +60,9 @@ interfaces :ref:`(Todd) <mop-todd>`.
 The stress tensor is the sum of a kinetic term and a configurational
 term, which are given respectively by Eq. (21) and Eq. (16) in
 :ref:`(Todd) <mop-todd>`. For the kinetic part, the algorithm considers that
-atoms have crossed the plane if their positions at times t-dt and t are
-one on either side of the plane, and uses the velocity at time t-dt/2
-given by the velocity-Verlet algorithm.
+atoms have crossed the plane if their positions at times :math:`t-\Delta t`
+and :math:`t` are one on either side of the plane, and uses the velocity at
+time :math:`t-\Delta t/2` given by the velocity Verlet algorithm.
 
 Between one and three keywords can be used to indicate which
 contributions to the stress must be computed: kinetic stress (kin),
@@ -74,11 +77,9 @@ command, since those are contributions to the global system pressure.
 NOTE 3: The local stress profile generated by compute *stress/mop/profile*
 is similar to that obtained by compute
 :doc:`stress/cartesian <compute_stress_profile>`.
-A key difference
-is that compute *stress/mop/profile* considers particles
-crossing a set of planes,
-while compute *stress/cartesian* computes averages for a set of
-small volumes.  More information
+A key difference is that compute *stress/mop/profile* considers particles
+crossing a set of planes, while compute *stress/cartesian* computes averages
+for a set of small volumes.  More information
 on the similarities and differences can be found in
 :ref:`(Ikeshoji)<Ikeshoji2>`.
 
diff --git a/doc/src/compute_stress_profile.rst b/doc/src/compute_stress_profile.rst
index 9cd89fdb07..cb4628bd5d 100644
--- a/doc/src/compute_stress_profile.rst
+++ b/doc/src/compute_stress_profile.rst
@@ -15,7 +15,7 @@ compute stress/spherical command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID style args
 
@@ -26,8 +26,9 @@ Syntax
 .. parsed-literal::
 
   *stress/cartesian* args = dim bin_width
-    dim = x, y, or z. One or two dim/bin_width pairs may be appended
+    dim = *x* or *y* or *z*
     bin_width = width of the bin
+    one or two dim/bin_width pairs may be appended
   *stress/cylinder* args = zlo zh Rmax bin_width keyword
     zlo = minimum z-boundary for cylinder
     zhi = maximum z-boundary for cylinder
@@ -63,7 +64,7 @@ gives the total stress tensor :math:`P = P^k+P^v`. These computes can
 for example be used to calculate the diagonal components of the local
 stress tensor of interfaces with flat, cylindrical, or spherical
 symmetry. These computes obeys momentum balance through fluid
-interfaces. They use the Irving-Kirkwood contour, which is the straight
+interfaces. They use the Irving--Kirkwood contour, which is the straight
 line between particle pairs.
 
 The *stress/cartesian* computes the stress profile along one or two
@@ -83,27 +84,28 @@ center of the local volume in the first and second dimensions, number
 density, :math:`P^k_{xx}`, :math:`P^k_{yy}`, :math:`P^k_{zz}`,
 :math:`P^v_{xx}`, :math:`P^v_{yy}`, and :math:`P^v_{zz}`. There are 8
 columns when one dimension is specified and 9 columns when two
-dimensions are specified. The number of bins/rows are
-(L1/bin_width1)*(L2/bin_width2), L1 and L2 are the sizes of the
-simulation box in the specified dimensions, and bin_width1 and
-bin_width2 are the specified bin widths. When only one dimension is
-specified the number of bins/rows are L1/bin_width.
+dimensions are specified. The number of bins (rows) is
+:math:`(L_1/b_1)(L_2/b_2)`, where :math:`L_1` and :math:`L_2` are the lengths
+of the simulation box in the specified dimensions and :math:`b_1` and
+:math:`b_2` are the specified bin widths. When only one dimension is
+specified, the number of bins (rows) is :math:`L_1/b_1`.
 
 The default output columns for *stress/cylinder* are the radius to the
 center of the cylindrical shell, number density, :math:`P^k_{rr}`,
 :math:`P^k_{\phi\phi}`, :math:`P^k_{zz}`, :math:`P^v_{rr}`,
 :math:`P^v_{\phi\phi}`, and :math:`P^v_{zz}`. When the keyword *ke* is
-set to no, the kinetic contributions are not calculated, and
-consequently there are only 5 columns the radius to the center of the
-cylindrical shell, number density, :math:`P^v_{rr}`,
-:math:`P^v_{\phi\phi}`, :math:`P^v_{zz}`. The number of bins/rows are
-Rmax/bin_width.
+set to *no*, the kinetic contributions are not calculated, and
+consequently there are only 5 columns: the position of the center of the
+cylindrical shell, the number density, :math:`P^v_{rr}`,
+:math:`P^v_{\phi\phi}`, and :math:`P^v_{zz}`. The number of bins (rows) is
+:math:`R_\text{max}/b`, where :math:`b` is the specified bin width.
 
-The output columns for *stress/spherical* are the radius to the center
-of the spherical shell, number density, :math:`P^k_{rr}`,
+The output columns for *stress/spherical* are the position of the center
+of the spherical shell, the number density, :math:`P^k_{rr}`,
 :math:`P^k_{\theta\theta}`, :math:`P^k_{\phi\phi}`, :math:`P^v_{rr}`,
 :math:`P^v_{\theta\theta}`, and :math:`P^v_{\phi\phi}`. There are 8
-columns and the number of bins/rows are Rmax/bin_width.
+columns and the number of bins (rows) is :math:`R_\text{max}/b`, where
+:math:`b` is the specified bin width.
 
 This array can be output with :doc:`fix ave/time <fix_ave_time>`,
 
@@ -117,7 +119,8 @@ values will be in pressure :doc:`units <units>`. The number density
 values are in inverse volume :doc:`units <units>`.
 
 NOTE 1: The local stress does not include any Lennard-Jones tail
-corrections to the stress added by the :doc:`pair_modify tail yes <pair_modify>`
+corrections to the stress added by the
+:doc:`pair_modify tail yes <pair_modify>`
 command, since those are contributions to the global system pressure.
 
 NOTE 2: The local stress profiles generated by these computes are
@@ -134,11 +137,11 @@ Restrictions
 """"""""""""
 
 These computes calculate the stress tensor contributions for pair
-styles only (i.e. no bond, angle, dihedral, etc. contributions, and in
+styles only (i.e., no bond, angle, dihedral, etc. contributions, and in
 the presence of bonded interactions, the result will be incorrect due to
 exclusions for special bonds) and requires pairwise force calculations
-not available for most many-body pair styles. K-space calculations are
-also excluded.
+not available for most many-body pair styles.
+Note that :math:`k`-space calculations are also excluded.
 
 These computes are part of the EXTRA-COMPUTE package.  They are only
 enabled if LAMMPS was built with that package.  See the :doc:`Build
diff --git a/doc/src/compute_tally.rst b/doc/src/compute_tally.rst
index 47f8c5da48..6eff1e186e 100644
--- a/doc/src/compute_tally.rst
+++ b/doc/src/compute_tally.rst
@@ -26,7 +26,7 @@ compute stress/tally command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID style group2-ID
 
@@ -57,8 +57,8 @@ accumulated directly during the non-bonded force computation. The
 computes *force/tally*, *pe/tally*, *stress/tally*, and
 *heat/flux/tally* are primarily provided as example how to program
 additional, more sophisticated computes using the tally callback
-mechanism. Compute *pe/mol/tally* is one such style, that can
-- through using this mechanism - separately tally intermolecular
+mechanism. Compute *pe/mol/tally* is one such style, that can---through using
+this mechanism---separately tally intermolecular
 and intramolecular energies. Something that would otherwise be
 impossible without integrating this as a core functionality into
 the base classes of LAMMPS.
@@ -92,7 +92,7 @@ Although, the *heat/flux/virial/tally* compute
 does not include the convective term,
 it can be used to obtain the total heat flux over control surfaces,
 when there are no particles crossing over,
-such as is often in solid-solid and solid-liquid interfaces.
+such as is often in solid--solid and solid--liquid interfaces.
 This would be identical to the method of planes method.
 Note that the *heat/flux/virial/tally* compute is distinctly different
 from the *heat/flux* and *heat/flux/tally* computes,
@@ -152,7 +152,7 @@ Output info
   atom scalar (the contributions of the single atom to the global
   scalar).
 
-- Compute *pe/mol/tally* calculates a global 4-element vector containing
+- Compute *pe/mol/tally* calculates a global four-element vector containing
   (in this order): *evdwl* and *ecoul* for intramolecular pairs and
   *evdwl* and *ecoul* for intermolecular pairs. Since molecules are
   identified by their molecule IDs, the partitioning does not have to be
@@ -165,19 +165,19 @@ Output info
 
 - Compute *stress/tally* calculates a global scalar
   (average of the diagonal elements of the stress tensor) and a per atom
-  vector (the 6 elements of stress tensor contributions from the
+  vector (the six elements of stress tensor contributions from the
   individual atom).
 
 - As in :doc:`compute heat/flux <compute_heat_flux>`,
   compute *heat/flux/tally* calculates a global vector of length 6,
-  where the first 3 components are the :math:`x`, :math:`y`, :math:`z`
+  where the first three components are the :math:`x`, :math:`y`, :math:`z`
   components of the full heat flow vector,
-  and the next 3 components are the corresponding components
-  of just the convective portion of the flow, i.e. the
-  first term in the equation for :math:`\mathbf{Q}`.
+  and the next three components are the corresponding components
+  of just the convective portion of the flow (i.e., the
+  first term in the equation for :math:`\mathbf{Q}`).
 
 - Compute *heat/flux/virial/tally* calculates a global scalar (heat flow)
-  and a per atom 3-element vector
+  and a per atom three-element vector
   (contribution to the force acting over atoms in the first group
   from individual atoms in both groups).
 
diff --git a/doc/src/compute_tdpd_cc_atom.rst b/doc/src/compute_tdpd_cc_atom.rst
index d12cca7591..e0a68e6a0a 100644
--- a/doc/src/compute_tdpd_cc_atom.rst
+++ b/doc/src/compute_tdpd_cc_atom.rst
@@ -6,7 +6,7 @@ compute tdpd/cc/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID tdpd/cc/atom index
 
diff --git a/doc/src/compute_temp.rst b/doc/src/compute_temp.rst
index 3163de2272..1d5a62d6f6 100644
--- a/doc/src/compute_temp.rst
+++ b/doc/src/compute_temp.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *temp/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp
 
@@ -29,19 +29,27 @@ Description
 
 Define a computation that calculates the temperature of a group of
 atoms.  A compute of this style can be used by any command that
-computes a temperature, e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+computes a temperature (e.g., :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`)
 
-The temperature is calculated by the formula KE = dim/2 N k T, where
-KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2),
-dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in the group, k = Boltzmann constant, and T = temperature.
+The temperature is calculated by the formula
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+.. math::
+
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
+
+where KE = total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann
+constant, and :math:`T` is the absolute temperature.
+
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+the above formula, except that :math:`v^2` is replaced by
+:math:`v_x v_y` for the :math:`xy` component, and so on.
+The six components of the vector are ordered :math:`xx`, :math:`yy`,
+:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -77,9 +85,10 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length six (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The scalar value calculated by this compute is "intensive".  The
diff --git a/doc/src/compute_temp_asphere.rst b/doc/src/compute_temp_asphere.rst
index 815a42f76c..cba52a68b4 100644
--- a/doc/src/compute_temp_asphere.rst
+++ b/doc/src/compute_temp_asphere.rst
@@ -6,7 +6,7 @@ compute temp/asphere command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/asphere keyword value ...
 
@@ -42,38 +42,38 @@ usual :doc:`compute temp <compute_temp>` command, which assumes point
 particles with only translational kinetic energy.
 
 Only finite-size particles (aspherical or spherical) can be included
-in the group.  For 3d finite-size particles, each has 6 degrees of
-freedom (3 translational, 3 rotational).  For 2d finite-size
-particles, each has 3 degrees of freedom (2 translational, 1
+in the group.  For 3d finite-size particles, each has six degrees of
+freedom (three translational, three rotational).  For 2d finite-size
+particles, each has three degrees of freedom (two translational, one
 rotational).
 
 .. note::
 
-   This choice for degrees of freedom (dof) assumes that all
+   This choice for degrees of freedom (DOF) assumes that all
    finite-size aspherical or spherical particles in your model will
-   freely rotate, sampling all their rotational dof.  It is possible to
+   freely rotate, sampling all their rotational DOF.  It is possible to
    use a combination of interaction potentials and fixes that induce no
    torque or otherwise constrain some of all of your particles so that
-   this is not the case.  Then there are less dof and you should use the
-   :doc:`compute_modify extra <compute_modify>` command to adjust the dof
+   this is not the case.  Then there are fewer DOF and you should use the
+   :doc:`compute_modify extra <compute_modify>` command to adjust the DOF
    accordingly.
 
 For example, an aspherical particle with all three of its shape
 parameters the same is a sphere.  If it does not rotate, then it
-should have 3 dof instead of 6 in 3d (or 2 instead of 3 in 2d).  A
-uniaxial aspherical particle has two of its three shape parameters the
+should have 3 DOF instead of 6 in 3d (or two instead of three in 2d).
+A uniaxial aspherical particle has two of its three shape parameters the
 same.  If it does not rotate around the axis perpendicular to its
-circular cross section, then it should have 5 dof instead of 6 in 3d.
+circular cross section, then it should have 5 DOF instead of 6 in 3d.
 The latter is the case for uniaxial ellipsoids in a :doc:`GayBerne model <pair_gayberne>` since there is no induced torque around the
-optical axis.  It will also be the case for bi-axial ellipsoids when
+optical axis.  It will also be the case for biaxial ellipsoids when
 exactly two of the semiaxes have the same length and the corresponding
 relative well depths are equal.
 
 The translational kinetic energy is computed the same as is described
 by the :doc:`compute temp <compute_temp>` command.  The rotational
-kinetic energy is computed as 1/2 I w\^2, where I is the inertia tensor
-for the aspherical particle and w is its angular velocity, which is
-computed from its angular momentum.
+kinetic energy is computed as :math:`\frac12 I \omega^2`, where :math:`I` is
+the inertia tensor for the aspherical particle and :math:`\omega` is its
+angular velocity, which is computed from its angular momentum.
 
 .. note::
 
@@ -81,12 +81,13 @@ computed from its angular momentum.
    ellipsoids, not ellipses, meaning their moments of inertia will be the
    same as in 3d.
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute.  The formula for the components of the
-tensor is the same as the above formula, except that v\^2 and w\^2 are
-replaced by vx\*vy and wx\*wy for the xy component, and the appropriate
-elements of the inertia tensor are used.  The 6 components of the
-vector are ordered xx, yy, zz, xy, xz, yz.
+tensor is the same as the above formula, except that :math:`v^2` and
+:math:`\omega^2` are replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y`
+for the :math:`xy` component, and the appropriate elements of the moment of
+inertia tensor are used.  The six components of the vector are ordered
+:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -111,14 +112,14 @@ For the *bias* keyword, *bias-ID* refers to the ID of a temperature
 compute that removes a "bias" velocity from each atom.  This allows
 compute temp/sphere to compute its thermal temperature after the
 translational kinetic energy components have been altered in a
-prescribed way, e.g. to remove a flow velocity profile.  Thermostats
+prescribed way (e.g., to remove a flow velocity profile).  Thermostats
 that use this compute will work with this bias term.  See the doc
 pages for individual computes that calculate a temperature and the doc
 pages for fixes that perform thermostatting for more details.
 
 For the *dof* keyword, a setting of *all* calculates a temperature
-that includes both translational and rotational degrees of freedom.  A
-setting of *rotate* calculates a temperature that includes only
+that includes both translational and rotational degrees of freedom.
+A setting of *rotate* calculates a temperature that includes only
 rotational degrees of freedom.
 
 ----------
@@ -127,10 +128,11 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+vector values from a compute as input.
+See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
+output options.
 
 The scalar value calculated by this compute is "intensive".  The
 vector values are "extensive".
diff --git a/doc/src/compute_temp_body.rst b/doc/src/compute_temp_body.rst
index 72d74d0c4a..64f5ce9a0f 100644
--- a/doc/src/compute_temp_body.rst
+++ b/doc/src/compute_temp_body.rst
@@ -6,7 +6,7 @@ compute temp/body command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/body keyword value ...
 
@@ -48,32 +48,36 @@ rotational).
 
 .. note::
 
-   This choice for degrees of freedom (dof) assumes that all body
+   This choice for degrees of freedom (DOF) assumes that all body
    particles in your model will freely rotate, sampling all their
-   rotational dof.  It is possible to use a combination of interaction
+   rotational DOF.  It is possible to use a combination of interaction
    potentials and fixes that induce no torque or otherwise constrain some
    of all of your particles so that this is not the case.  Then there are
-   less dof and you should use the :doc:`compute_modify extra <compute_modify>` command to adjust the dof accordingly.
+   less DOF and you should use the
+   :doc:`compute_modify extra <compute_modify>` command to adjust the DOF
+   accordingly.
 
 The translational kinetic energy is computed the same as is described
 by the :doc:`compute temp <compute_temp>` command.  The rotational
-kinetic energy is computed as 1/2 I w\^2, where I is the inertia tensor
-for the aspherical particle and w is its angular velocity, which is
-computed from its angular momentum.
+kinetic energy is computed as :math:`\frac12 I \omega^2`, where :math:`I`
+is the moment of inertia tensor for the aspherical particle and :math:`\omega`
+is its angular velocity, which is computed from its angular momentum.
 
-A kinetic energy tensor, stored as a 6-element vector, is also
-calculated by this compute.  The formula for the components of the
-tensor is the same as the above formula, except that v\^2 and w\^2 are
-replaced by vx\*vy and wx\*wy for the xy component, and the appropriate
-elements of the inertia tensor are used.  The 6 components of the
-vector are ordered xx, yy, zz, xy, xz, yz.
+A kinetic energy tensor, stored as a 6-element vector, is also calculated by
+this compute.  The formula for the components of the tensor is the same as the
+above formula, except that :math:`v^2` and :math:`\omega^2` are
+replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y` for the
+math:`xy` component, and the appropriate elements of the inertia tensor are
+used.  The six components of the vector are ordered :math:`xx`, :math:`yy`,
+:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
 :doc:`compute_modify <compute_modify>` command if this is not the case.
 
 This compute subtracts out translational degrees-of-freedom due to
-fixes that constrain molecular motion, such as :doc:`fix shake <fix_shake>` and :doc:`fix rigid <fix_rigid>`.  This means the
+fixes that constrain molecular motion, such as :doc:`fix shake <fix_shake>`
+and :doc:`fix rigid <fix_rigid>`.  This means the
 temperature of groups of atoms that include these constraints will be
 computed correctly.  If needed, the subtracted degrees-of-freedom can
 be altered using the *extra* option of the
@@ -91,7 +95,7 @@ For the *bias* keyword, *bias-ID* refers to the ID of a temperature
 compute that removes a "bias" velocity from each atom.  This allows
 compute temp/sphere to compute its thermal temperature after the
 translational kinetic energy components have been altered in a
-prescribed way, e.g. to remove a flow velocity profile.  Thermostats
+prescribed way (e.g., to remove a flow velocity profile).  Thermostats
 that use this compute will work with this bias term.  See the doc
 pages for individual computes that calculate a temperature and the doc
 pages for fixes that perform thermostatting for more details.
@@ -107,22 +111,24 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+vector values from a compute as input.
+See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
+output options.
 
 The scalar value calculated by this compute is "intensive".  The
 vector values are "extensive".
 
-The scalar value will be in temperature :doc:`units <units>`.  The
-vector values will be in energy :doc:`units <units>`.
+The scalar value will be in temperature :doc:`units <units>`.
+The vector values will be in energy :doc:`units <units>`.
 
 Restrictions
 """"""""""""
 
 This compute is part of the BODY package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.
+See the :doc:`Build package <Build_package>` page for more info.
 
 This compute requires that atoms store angular momentum and a
 quaternion as defined by the :doc:`atom_style body <atom_style>`
diff --git a/doc/src/compute_temp_chunk.rst b/doc/src/compute_temp_chunk.rst
index 1bd5ecbb40..c92b4e36e9 100644
--- a/doc/src/compute_temp_chunk.rst
+++ b/doc/src/compute_temp_chunk.rst
@@ -6,14 +6,14 @@ compute temp/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/chunk chunkID value1 value2 ... keyword value ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * temp/chunk = style name of this compute command
 * chunkID = ID of :doc:`compute chunk/atom <compute_chunk_atom>` command
-* zero or more values can be listed as value1,value2,etc
+* zero or more values can be listed as value1,value2,etc.
 * value = *temp* or *kecom* or *internal*
 
   .. parsed-literal::
@@ -55,31 +55,43 @@ center-of-mass velocity of each chunk.  By specifying optional values,
 it can also calculate the per-chunk temperature or energies of the
 multiple chunks of atoms.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
+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>` and :doc:`Howto chunk <Howto_chunk>`
+molecule or atoms in a spatial bin.  See the
+:doc:`compute chunk/atom <compute_chunk_atom>` and
+:doc:`Howto chunk <Howto_chunk>`
 doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
-The temperature is calculated by the formula KE = DOF/2 k T, where KE =
-total kinetic energy of all atoms assigned to chunks (sum of 1/2 m
-v\^2), DOF = the total number of degrees of freedom for those atoms, k
-= Boltzmann constant, and T = temperature.
+The temperature is calculated by the formula
 
-The DOF is calculated as N\*adof + Nchunk\*cdof, where N = number of
-atoms contributing to the KE, adof = degrees of freedom per atom, and
-cdof = degrees of freedom per chunk.  By default adof = 2 or 3 =
-dimensionality of system, as set via the :doc:`dimension <dimension>`
-command, and cdof = 0.0.  This gives the usual formula for
-temperature.
+.. math::
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+  \text{KE} = \frac{\text{DOF}}{2} k_B T,
+
+where KE is the total kinetic energy of all atoms assigned to chunks
+(sum of :math:`\frac12 m v^2`), DOF is the the total number of degrees of
+freedom for those atoms, :math:`k_B` is Boltzmann constant, and :math:`T` is the
+absolute temperature.
+
+The DOF is calculated as :math:`N\times`\ *adof*
++ :math:`N_\text{chunk}\times`\ *cdof*,
+where :math:`N` is the number of atoms contributing to the kinetic energy,
+*adof* is the number of degrees of freedom per atom, and
+*cdof* is the number of degrees of freedom per chunk.
+By default, *adof* = 2 or 3 = dimensionality of system, as set via the
+:doc:`dimension <dimension>` command, and *cdof* = 0.0.
+This gives the usual formula for temperature.
+
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+the above formula, except that :math:`v^2` is replaced by
+:math:`v_x v_y` for the :math:`xy` component, and so on.
+The six components of the vector are ordered :math:`xx`, :math:`yy`,
+:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 Note that the number of atoms contributing to the temperature is
 calculated each time the temperature is evaluated since it is assumed
@@ -91,17 +103,24 @@ If any optional values are specified, then per-chunk quantities are
 also calculated and stored in a global array, as described below.
 
 The *temp* value calculates the temperature for each chunk by the
-formula KE = DOF/2 k T, where KE = total kinetic energy of the chunk
-of atoms (sum of 1/2 m v\^2), DOF = the total number of degrees of
-freedom for all atoms in the chunk, k = Boltzmann constant, and T =
-temperature.
+formula
 
-The DOF in this case is calculated as N\*adof + cdof, where N = number
-of atoms in the chunk, adof = degrees of freedom per atom, and cdof =
-degrees of freedom per chunk.  By default adof = 2 or 3 =
-dimensionality of system, as set via the :doc:`dimension <dimension>`
-command, and cdof = 0.0.  This gives the usual formula for
-temperature.
+.. math::
+
+  \text{KE} = \frac{\text{DOF}}{2} k_B T,
+
+where KE is the total kinetic energy of the chunk of atoms (sum of
+:math:`\frac12 m v^2`), DOF is the total number of degrees of freedom for all
+atoms in the chunk, :math:`k_B` is the Boltzmann constant, and :math:`T` is the
+absolute temperature.
+
+The number of degrees of freedom (DOF) in this case is calculated as
+:math:`N\times`\ *adof* + *cdof*, where :math:`N` is the number
+of atoms in the chunk, *adof* is the number of degrees of freedom
+per atom, and *cdof* is the number of degrees of freedom per
+chunk.  By default, *cdof* = 2 or 3 = dimensionality of system, as set
+via the :doc:`dimension <dimension>` command, and *cdof* = 0.0.
+This gives the usual formula for temperature.
 
 The *kecom* value calculates the kinetic energy of each chunk as if
 all its atoms were moving with the velocity of the center-of-mass of
@@ -118,9 +137,11 @@ Note that currently the global and per-chunk temperatures calculated
 by this compute only include 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
+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
@@ -138,16 +159,17 @@ calculating the temperature; fix ave/chunk does not.
 
 .. note::
 
-   Only atoms in the specified group contribute to the calculations
-   performed by this compute.  The :doc:`compute chunk/atom <compute_chunk_atom>` command defines its own group;
-   atoms will have a chunk ID = 0 if they are not in that group,
-   signifying they are not assigned to a chunk, and will thus also not
-   contribute to this calculation.  You can specify the "all" group for
-   this command if you simply want to include atoms with non-zero chunk
-   IDs.
+   Only atoms in the specified group contribute to the calculations performed
+   by this compute.  The :doc:`compute chunk/atom <compute_chunk_atom>`
+   command defines its own group; atoms will have a chunk ID = 0 if they are
+   not in that group, signifying they are not assigned to a chunk, and will
+   thus also not contribute to this calculation.  You can specify the "all"
+   group for this command if you simply want to include atoms with non-zero
+   chunk IDs.
 
 The simplest way to output the per-chunk results of the compute
-temp/chunk calculation to a file is to use the :doc:`fix ave/time <fix_ave_time>` command, for example:
+temp/chunk calculation to a file is to use the
+:doc:`fix ave/time <fix_ave_time>` command, for example:
 
 .. code-block:: LAMMPS
 
@@ -170,8 +192,8 @@ For the *bias* keyword, *bias-ID* refers to the ID of a temperature
 compute that removes a "bias" velocity from each atom.  This also
 allows calculation of the global or per-chunk temperature using only
 the thermal temperature of atoms in each chunk after the translational
-kinetic energy components have been altered in a prescribed way,
-e.g. to remove a velocity profile.  It also applies to the calculation
+kinetic energy components have been altered in a prescribed way
+(e.g., to remove a velocity profile).  It also applies to the calculation
 of the other per-chunk values, such as *kecom* or *internal*, which
 involve the center-of-mass velocity of each chunk, which is calculated
 after the velocity bias is removed from each atom.  Note that the
@@ -181,12 +203,12 @@ not on a per-chunk basis.
 The *adof* and *cdof* keywords define the values used in the degree of
 freedom (DOF) formulas used for the global or per-chunk temperature,
 as described above.  They can be used to calculate a more appropriate
-temperature for some kinds of chunks.  Here are 3 examples:
+temperature for some kinds of chunks.  Here are three examples:
 
 If spatially binned chunks contain some number of water molecules and
 :doc:`fix shake <fix_shake>` is used to make each molecule rigid, then
-you could calculate a temperature with 6 degrees of freedom (DOF) (3
-translational, 3 rotational) per molecule by setting *adof* to 2.0.
+you could calculate a temperature with six degrees of freedom (DOF) (three
+translational, three rotational) per molecule by setting *adof* to 2.0.
 
 If :doc:`compute temp/partial <compute_temp_partial>` is used with the
 *bias* keyword to only allow the x component of velocity to contribute
@@ -196,8 +218,8 @@ If each chunk consists of a large molecule, with some number of its
 bonds constrained by :doc:`fix shake <fix_shake>` or the entire molecule
 by :doc:`fix rigid/small <fix_rigid>`, *adof* = 0.0 and *cdof* could be
 set to the remaining degrees of freedom for the entire molecule
-(entire chunk in this case), e.g. 6 for 3d, or 3 for 2d, for a rigid
-molecule.
+(entire chunk in this case; i.e., 6 for 3d, or 3 for 2d, for a rigid
+molecule).
 
 ----------
 
@@ -205,14 +227,15 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+vector values from a compute as input.
+See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
+output options.
 
 This compute also optionally calculates a global array, if one or more
 of the optional values are specified.  The number of rows in the array
-= the number of chunks *Nchunk* as calculated by the specified
+is the number of chunks *Nchunk* as calculated by the specified
 :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of
 columns is the number of specified values (1 or more).  These values
 can be accessed by any command that uses global array values from a
diff --git a/doc/src/compute_temp_com.rst b/doc/src/compute_temp_com.rst
index d233029ea0..d54fa7dfa6 100644
--- a/doc/src/compute_temp_com.rst
+++ b/doc/src/compute_temp_com.rst
@@ -6,7 +6,7 @@ compute temp/com command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/com
 
@@ -29,20 +29,27 @@ atoms, after subtracting out the center-of-mass velocity of the group.
 This is useful if the group is expected to have a non-zero net
 velocity for some reason.  A compute of this style can be used by any
 command that computes a temperature,
-e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+(e.g., :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`).
 
 After the center-of-mass velocity has been subtracted from each atom,
-the temperature is calculated by the formula KE = dim/2 N k T, where
-KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2),
-dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in the group, k = Boltzmann constant, and T = temperature.
+the temperature is calculated by the formula
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+.. math::
+
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the
+simulation, :math:`N` is number of atoms in the group, :math:`k_B` is
+the Boltzmann constant, and :math:`T` is the absolute temperature.
+
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y`
+for the :math:`xy` component, and so on.  The six components of the vector are
+ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -54,13 +61,16 @@ velocity of the atoms.  If this compute is used with a fix command
 that performs thermostatting then this bias will be subtracted from
 each atom, thermostatting of the remaining thermal velocity will be
 performed, and the bias will be added back in.  Thermostatting fixes
-that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+that work in this way include :doc:`fix nvt <fix_nh>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.
 
 This compute subtracts out degrees-of-freedom due to fixes that
 constrain molecular motion, such as :doc:`fix shake <fix_shake>` and
 :doc:`fix rigid <fix_rigid>`.  This means the temperature of groups of
-atoms that include these constraints will be computed correctly.  If
-needed, the subtracted degrees-of-freedom can be altered using the
+atoms that include these constraints will be computed correctly.
+If needed, the subtracted degrees-of-freedom can be altered using the
 *extra* option of the :doc:`compute_modify <compute_modify>` command.
 
 See the :doc:`Howto thermostat <Howto_thermostat>` page for a
@@ -71,16 +81,17 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The scalar value calculated by this compute is "intensive".  The
 vector values are "extensive".
 
-The scalar value will be in temperature :doc:`units <units>`.  The
-vector values will be in energy :doc:`units <units>`.
+The scalar value will be in temperature :doc:`units <units>`.
+The vector values will be in energy :doc:`units <units>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_temp_cs.rst b/doc/src/compute_temp_cs.rst
index 8a7fd0a3a5..45de17be89 100644
--- a/doc/src/compute_temp_cs.rst
+++ b/doc/src/compute_temp_cs.rst
@@ -6,7 +6,7 @@ compute temp/cs command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/cs group1 group2
 
@@ -29,14 +29,15 @@ Description
 Define a computation that calculates the temperature of a system based
 on the center-of-mass velocity of atom pairs that are bonded to each
 other.  This compute is designed to be used with the adiabatic
-core/shell model of :ref:`(Mitchell and Finchham) <MitchellFinchham1>`.  See
-the :doc:`Howto coreshell <Howto_coreshell>` page for an overview of
+core/shell model of :ref:`(Mitchell and Finchham) <MitchellFinchham1>`.
+See the :doc:`Howto coreshell <Howto_coreshell>` page for an overview of
 the model as implemented in LAMMPS.  Specifically, this compute
 enables correct temperature calculation and thermostatting of
 core/shell pairs where it is desirable for the internal degrees of
 freedom of the core/shell pairs to not be influenced by a thermostat.
 A compute of this style can be used by any command that computes a
-temperature via :doc:`fix_modify <fix_modify>` e.g. :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+temperature via :doc:`fix_modify <fix_modify>`
+(e.g., :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`).
 
 Note that this compute does not require all ions to be polarized,
 hence defined as core/shell pairs.  One can mix core/shell pairs and
@@ -52,43 +53,51 @@ included in the treated system should not be included into either of
 these groups, they are taken into account by the *group-ID* (second
 argument) of the compute.
 
-The temperature is calculated by the formula KE = dim/2 N k T, where
-KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2),
-dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in the group, k = Boltzmann constant, and T = temperature.  Note that
+The temperature is calculated by the formula
+
+.. math::
+
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann
+constant, and :math:`T` is the absolute temperature.  Note that
 the velocity of each core or shell atom used in the KE calculation is
 the velocity of the center-of-mass (COM) of the core/shell pair the
 atom is part of.
 
-A kinetic energy tensor, stored as a 6-element vector, is also
-calculated by this compute for use in the computation of a pressure
-tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.  In contrast to the temperature, the velocity of
-each core or shell atom is taken individually.
+A kinetic energy tensor, stored as a six-element vector, is also calculated by
+this compute for use in the computation of a pressure tensor.  The formula for
+the components of the tensor is the same as the above formula, except that
+:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and so
+on. The six components of the vector are ordered :math:`xx`, :math:`yy`,
+:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. In contrast to the temperature,
+the velocity of each core or shell atom is taken individually.
 
 The change this fix makes to core/shell atom velocities is essentially
-computing the temperature after a "bias" has been removed from the
-velocity of the atoms.  This "bias" is the velocity of the atom
-relative to the COM velocity of the core/shell pair.  If this compute
-is used with a fix command that performs thermostatting then this bias
-will be subtracted from each atom, thermostatting of the remaining COM
-velocity will be performed, and the bias will be added back in.  This
-means the thermostatting will effectively be performed on the
-core/shell pairs, instead of on the individual core and shell atoms.
-Thermostatting fixes that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+computing the temperature after a "bias" has been removed from the velocity of
+the atoms.  This "bias" is the velocity of the atom relative to the
+center-of-mass velocity of the core/shell pair.  If this compute is used with a
+fix command that performs thermostatting then this bias will be subtracted from
+each atom, thermostatting of the remaining center-of-mass velocity will be
+performed, and the bias will be added back in.  This means the thermostatting
+will effectively be performed on the core/shell pairs, instead of on the
+individual core and shell atoms.  Thermostatting fixes that work in this way
+include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.
 
 The internal energy of core/shell pairs can be calculated by the
-:doc:`compute temp/chunk <compute_temp_chunk>` command, if chunks are
-defined as core/shell pairs.  See the :doc:`Howto coreshell <Howto_coreshell>` page doc page for more discussion
-on how to do this.
+:doc:`compute temp/chunk <compute_temp_chunk>` command, if chunks are defined
+as core/shell pairs.  See the :doc:`Howto coreshell <Howto_coreshell>` doc
+page for more discussion on how to do this.
 
 Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
 vector values from a compute as input.
 
@@ -108,7 +117,8 @@ be used which generate new molecules or atoms during a simulation.
 Related commands
 """"""""""""""""
 
-:doc:`compute temp <compute_temp>`, :doc:`compute temp/chunk <compute_temp_chunk>`
+:doc:`compute temp <compute_temp>`,
+:doc:`compute temp/chunk <compute_temp_chunk>`
 
 Default
 """""""
diff --git a/doc/src/compute_temp_deform.rst b/doc/src/compute_temp_deform.rst
index 6c61f7bc93..adf76564a8 100644
--- a/doc/src/compute_temp_deform.rst
+++ b/doc/src/compute_temp_deform.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *temp/deform/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/deform
 
@@ -34,17 +34,17 @@ induced by use of the :doc:`fix deform <fix_deform>` command.  A compute
 of this style is created by the :doc:`fix nvt/sllod <fix_nvt_sllod>`
 command to compute the thermal temperature of atoms for thermostatting
 purposes.  A compute of this style can also be used by any command
-that computes a temperature, e.g. :doc:`thermo_modify <thermo_modify>`,
-:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+that computes a temperature (e.g., :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`).
 
 The deformation fix changes the box size and/or shape over time, so
 each atom in the simulation box can be thought of as having a
-"streaming" velocity.  For example, if the box is being sheared in x,
-relative to y, then atoms at the bottom of the box (low y) have a
-small x velocity, while atoms at the top of the box (hi y) have a
-large x velocity.  This position-dependent streaming velocity is
+"streaming" velocity.  For example, if the box is being sheared in *x*,
+relative to *y*, then atoms at the bottom of the box (low *y*) have a
+small *x* velocity, while atoms at the top of the box (high *y*) have a
+large *x* velocity.  This position-dependent streaming velocity is
 subtracted from each atom's actual velocity to yield a thermal
-velocity which is used to compute the temperature.
+velocity, which is then used to compute the temperature.
 
 .. note::
 
@@ -52,7 +52,8 @@ velocity which is used to compute the temperature.
    atom coordinates or velocities to the changing simulation box.  When
    using this compute in conjunction with a deforming box, fix deform
    should NOT remap atom positions, but rather should let atoms respond
-   to the changing box by adjusting their own velocities (or let :doc:`fix deform <fix_deform>` remap the atom velocities, see it's remap
+   to the changing box by adjusting their own velocities (or let
+   :doc:`fix deform <fix_deform>` remap the atom velocities; see its remap
    option).  If fix deform does remap atom positions, then they appear to
    move with the box but their velocity is not changed, and thus they do
    NOT have the streaming velocity assumed by this compute.  LAMMPS will
@@ -60,18 +61,25 @@ velocity which is used to compute the temperature.
    consistent with this compute.
 
 After the streaming velocity has been subtracted from each atom, the
-temperature is calculated by the formula KE = dim/2 N k T, where KE =
-total kinetic energy of the group of atoms (sum of 1/2 m v\^2), dim = 2
-or 3 = dimensionality of the simulation, N = number of atoms in the
-group, k = Boltzmann constant, and T = temperature.  Note that v in
-the kinetic energy formula is the atom's thermal velocity.
+temperature is calculated by the formula
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+.. math::
+
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`, dim = 2 or 3 is the dimensionality of the
+simulation, :math:`N` is the number of atoms in the group, :math:`k_B`
+is the Boltzmann constant, and :math:`T` is the temperature.  Note that
+:math:`v` in the kinetic energy formula is the atom's velocity.
+
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` for
+the :math:`xy` component, and so on. The six components of the vector are
+ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`,
+:math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -83,7 +91,10 @@ from the velocity of the atoms.  If this compute is used with a fix
 command that performs thermostatting then this bias will be subtracted
 from each atom, thermostatting of the remaining thermal velocity will
 be performed, and the bias will be added back in.  Thermostatting
-fixes that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+fixes that work in this way include :doc:`fix nvt <fix_nh>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.
 
 .. note::
 
@@ -91,14 +102,16 @@ fixes that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/resc
    the atoms are indeed moving with a stream velocity profile that
    matches the box deformation.  If not, then the compute will subtract
    off an incorrect stream velocity, yielding a bogus thermal
-   temperature.  You should NOT assume that your atoms are streaming at
+   temperature.  You should **not** assume that your atoms are streaming at
    the same rate the box is deforming.  Rather, you should monitor their
-   velocity profile, e.g. via the :doc:`fix ave/chunk <fix_ave_chunk>`
-   command.  And you can compare the results of this compute to :doc:`compute temp/profile <compute_temp_profile>`, which actually calculates the
-   stream profile before subtracting it.  If the two computes do not give
-   roughly the same temperature, then your atoms are not streaming
-   consistent with the box deformation.  See the :doc:`fix deform <fix_deform>` command for more details on ways to get atoms
-   to stream consistently with the box deformation.
+   velocity profiles (e.g., via the :doc:`fix ave/chunk <fix_ave_chunk>`
+   command).  You can also compare the results of this compute to
+   :doc:`compute temp/profile <compute_temp_profile>`, which actually
+   calculates the stream profile before subtracting it.  If the two computes do
+   not give roughly the same temperature, then your atoms are not streaming
+   consistent with the box deformation.  See the :doc:`fix deform <fix_deform>`
+   command for more details on ways to get atoms to stream consistently with
+   the box deformation.
 
 This compute subtracts out degrees-of-freedom due to fixes that
 constrain molecular motion, such as :doc:`fix shake <fix_shake>` and
@@ -115,16 +128,17 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The scalar value calculated by this compute is "intensive".  The
 vector values are "extensive".
 
-The scalar value will be in temperature :doc:`units <units>`.  The
-vector values will be in energy :doc:`units <units>`.
+The scalar value will be in temperature :doc:`units <units>`.
+The vector values will be in energy :doc:`units <units>`.
 
 Restrictions
 """"""""""""
@@ -133,7 +147,9 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute temp/ramp <compute_temp_ramp>`, :doc:`compute temp/profile <compute_temp_profile>`, :doc:`fix deform <fix_deform>`,
+:doc:`compute temp/ramp <compute_temp_ramp>`,
+:doc:`compute temp/profile <compute_temp_profile>`,
+:doc:`fix deform <fix_deform>`,
 :doc:`fix nvt/sllod <fix_nvt_sllod>`
 
 Default
diff --git a/doc/src/compute_temp_deform_eff.rst b/doc/src/compute_temp_deform_eff.rst
index b03aa00702..83535f4727 100644
--- a/doc/src/compute_temp_deform_eff.rst
+++ b/doc/src/compute_temp_deform_eff.rst
@@ -6,7 +6,7 @@ compute temp/deform/eff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/deform/eff
 
@@ -29,11 +29,11 @@ model, after subtracting out a streaming velocity induced by the
 simulation box changing size and/or shape, for example in a
 non-equilibrium MD (NEMD) simulation.  The size/shape change is
 induced by use of the :doc:`fix deform <fix_deform>` command.  A
-compute of this style is created by the :doc:`fix nvt/sllod/eff <fix_nvt_sllod_eff>` command to compute the thermal
+compute of this style is created by the
+:doc:`fix nvt/sllod/eff <fix_nvt_sllod_eff>` command to compute the thermal
 temperature of atoms for thermostatting purposes.  A compute of this
-style can also be used by any command that computes a temperature,
-e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix npt/eff <fix_nh_eff>`,
-etc.
+style can also be used by any command that computes a temperature
+(e.g., :doc:`thermo_modify <thermo_modify>`, :doc:`fix npt/eff <fix_nh_eff>`).
 
 The calculation performed by this compute is exactly like that
 described by the :doc:`compute temp/deform <compute_temp_deform>`
@@ -47,9 +47,10 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The scalar value calculated by this compute is "intensive".  The
@@ -62,7 +63,8 @@ Restrictions
 """"""""""""
 
 This compute is part of the EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.  See the
+:doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_temp_drude.rst b/doc/src/compute_temp_drude.rst
index c2a0479cae..8602bc3589 100644
--- a/doc/src/compute_temp_drude.rst
+++ b/doc/src/compute_temp_drude.rst
@@ -6,7 +6,7 @@ compute temp/drude command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/drude
 
@@ -20,26 +20,28 @@ Examples
 
    compute TDRUDE all temp/drude
 
-Example input scripts available: examples/PACKAGES/drude
+Example input scripts available: :file:`examples/PACKAGES/drude`.
 
 Description
 """""""""""
 
-Define a computation that calculates the temperatures of core-Drude
-pairs. This compute is designed to be used with the :doc:`thermalized Drude oscillator model <Howto_drude>`.  Polarizable models in LAMMPS
-are described on the :doc:`Howto polarizable <Howto_polarizable>` doc
-page.
+Define a computation that calculates the temperatures of core--Drude
+pairs. This compute is designed to be used with the
+:doc:`thermalized Drude oscillator model <Howto_drude>`.
+Polarizable models in LAMMPS
+are described on the :doc:`Howto polarizable <Howto_polarizable>` doc page.
 
 Drude oscillators consist of a core particle and a Drude particle
 connected by a harmonic bond, and the relative motion of these Drude
 oscillators is usually maintained cold by a specific thermostat that
-acts on the relative motion of the core-Drude particle
+acts on the relative motion of the core--Drude particle
 pairs. Therefore, because LAMMPS considers Drude particles as normal
-atoms in its default temperature compute (:doc:`compute temp <compute_temp>` command), the reduced temperature of the
-core-Drude particle pairs is not calculated correctly.
+atoms in its default temperature compute (:doc:`compute temp <compute_temp>`
+command), the reduced temperature of the core--Drude particle pairs is not
+calculated correctly.
 
 By contrast, this compute calculates the temperature of the cores
-using center-of-mass velocities of the core-Drude pairs, and the
+using center-of-mass velocities of the core--Drude pairs, and the
 reduced temperature of the Drude particles using the relative
 velocities of the Drude particles with respect to their cores.
 Non-polarizable atoms are considered as cores.  Their velocities
@@ -49,7 +51,7 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6, which can be accessed by indices 1-6, whose components
+vector of length 6, which can be accessed by indices 1--6, whose components
 are
 
 1. temperature of the centers of mass (temperature units)
@@ -60,11 +62,12 @@ are
 6. kinetic energy of the dipoles (energy units)
 
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 Both the scalar value and the first two values of the vector
-calculated by this compute are "intensive".  The other 4 vector values
+calculated by this compute are "intensive".  The other four vector values
 are "extensive".
 
 Restrictions
@@ -77,7 +80,9 @@ assumed to be constant for the duration of the run unless the
 Related commands
 """"""""""""""""
 
-:doc:`fix drude <fix_drude>`, :doc:`fix langevin/drude <fix_langevin_drude>`, :doc:`fix drude/transform <fix_drude_transform>`, :doc:`pair_style thole <pair_thole>`, :doc:`compute temp <compute_temp>`
+:doc:`fix drude <fix_drude>`, :doc:`fix langevin/drude <fix_langevin_drude>`,
+:doc:`fix drude/transform <fix_drude_transform>`,
+:doc:`pair_style thole <pair_thole>`, :doc:`compute temp <compute_temp>`
 
 Default
 """""""
diff --git a/doc/src/compute_temp_eff.rst b/doc/src/compute_temp_eff.rst
index ba139dd547..3ec6300ca4 100644
--- a/doc/src/compute_temp_eff.rst
+++ b/doc/src/compute_temp_eff.rst
@@ -6,7 +6,7 @@ compute temp/eff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/eff
 
@@ -27,20 +27,27 @@ Description
 Define a computation that calculates the temperature of a group of
 nuclei and electrons in the :doc:`electron force field <pair_eff>`
 model.  A compute of this style can be used by commands that compute a
-temperature, e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix npt/eff <fix_nh_eff>`, etc.
+temperature (e.g., :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix npt/eff <fix_nh_eff>`).
 
-The temperature is calculated by the formula KE = dim/2 N k T, where
-KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2 for
-nuclei and sum of 1/2 (m v\^2 + 3/4 m s\^2) for electrons, where s
-includes the radial electron velocity contributions), dim = 2 or 3 =
-dimensionality of the simulation, N = number of atoms (only total
+The temperature is calculated by the formula
+
+.. math::
+
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2` for nuclei and sum of
+:math:`\frac12 (m v^2 + \frac34 m s^2`) for electrons, where :math:`s`
+includes the radial electron velocity contributions), dim = 2 or 3 is the
+dimensionality of the simulation, :math:`N` is the number of atoms (only total
 number of nuclei in the eFF (see the :doc:`pair_eff <pair_style>`
-command) in the group, k = Boltzmann constant, and T = temperature.
-This expression is summed over all nuclear and electronic degrees of
-freedom, essentially by setting the kinetic contribution to the heat
-capacity to 3/2k (where only nuclei contribute). This subtlety is
-valid for temperatures well below the Fermi temperature, which for
-densities two to five times the density of liquid H2 ranges from
+command) in the group, :math:`k_B` is the Boltzmann constant, and :math:`T` is
+the absolute temperature.  This expression is summed over all nuclear and
+electronic degrees of freedom, essentially by setting the kinetic contribution
+to the heat capacity to :math:`\frac32 k` (where only nuclei contribute). This
+subtlety is valid for temperatures well below the Fermi temperature, which for
+densities two to five times the density of liquid hydrogen ranges from
 86,000 to 170,000 K.
 
 .. note::
@@ -57,11 +64,11 @@ densities two to five times the density of liquid H2 ranges from
    thermo_style    custom step etotal pe ke temp press
    thermo_modify   temp effTemp
 
-A 6-component kinetic energy tensor is also calculated by this compute
+A six-component kinetic energy tensor is also calculated by this compute
 for use in the computation of a pressure tensor.  The formula for the
 components of the tensor is the same as the above formula, except that
-v\^2 is replaced by vx \* vy for the xy component, etc.  For the eFF,
-again, the radial electronic velocities are also considered.
+:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, etc.
+For the eFF, again, the radial electronic velocities are also considered.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -95,7 +102,9 @@ LAMMPS was built with that package.  See the :doc:`Build package <Build_package>
 Related commands
 """"""""""""""""
 
-:doc:`compute temp/partial <compute_temp_partial>`, :doc:`compute temp/region <compute_temp_region>`, :doc:`compute pressure <compute_pressure>`
+:doc:`compute temp/partial <compute_temp_partial>`,
+:doc:`compute temp/region <compute_temp_region>`,
+:doc:`compute pressure <compute_pressure>`
 
 Default
 """""""
diff --git a/doc/src/compute_temp_partial.rst b/doc/src/compute_temp_partial.rst
index 471f3bcfd4..d5628e0d60 100644
--- a/doc/src/compute_temp_partial.rst
+++ b/doc/src/compute_temp_partial.rst
@@ -6,7 +6,7 @@ compute temp/partial command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/partial xflag yflag zflag
 
@@ -26,23 +26,31 @@ Description
 
 Define a computation that calculates the temperature of a group of
 atoms, after excluding one or more velocity components.  A compute of
-this style can be used by any command that computes a temperature,
-e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+this style can be used by any command that computes a temperature
+(e.g. :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`).
 
-The temperature is calculated by the formula KE = dim/2 N k T, where
-KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2),
-dim = dimensionality of the simulation, N = number of atoms in the
-group, k = Boltzmann constant, and T = temperature.  The calculation
-of KE excludes the x, y, or z dimensions if xflag, yflag, or zflag =
-0.  The dim parameter is adjusted to give the correct number of
+The temperature is calculated by the formula
+
+.. math::
+
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann
+constant, and :math:`T` = temperature.  The calculation of KE excludes the
+:math:`x`, :math:`y`, or :math:`z` dimensions if *xflag*, *yflag*, or *zflag*
+is 0.  The dim parameter is adjusted to give the correct number of
 degrees of freedom.
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the calculation of a pressure
 tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` for
+the :math:`xy` component, and so on. The six components of the vector are
+ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`,
+:math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -54,7 +62,10 @@ velocity of the atoms.  If this compute is used with a fix command
 that performs thermostatting then this bias will be subtracted from
 each atom, thermostatting of the remaining thermal velocity will be
 performed, and the bias will be added back in.  Thermostatting fixes
-that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+that work in this way include :doc:`fix nvt <fix_nh>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.
 
 This compute subtracts out degrees-of-freedom due to fixes that
 constrain molecular motion, such as :doc:`fix shake <fix_shake>` and
@@ -77,10 +88,11 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+vector values from a compute as input.
+See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
+output options.
 
 The scalar value calculated by this compute is "intensive".  The
 vector values are "extensive".
diff --git a/doc/src/compute_temp_profile.rst b/doc/src/compute_temp_profile.rst
index e5830f5cf7..566d8cf3fc 100644
--- a/doc/src/compute_temp_profile.rst
+++ b/doc/src/compute_temp_profile.rst
@@ -6,7 +6,7 @@ compute temp/profile command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/profile xflag yflag zflag binstyle args
 
@@ -24,7 +24,7 @@ Syntax
        *yz* args = Ny Nz
        *xz* args = Nx Nz
        *xyz* args = Nx Ny Nz
-         Nx,Ny,Nz = number of velocity bins in x,y,z dimensions
+         Nx, Ny, Nz = number of velocity bins in *x*, *y*, *z* dimensions
 
 * zero or more keyword/value pairs may be appended
 * keyword = *out*
@@ -49,24 +49,24 @@ Define a computation that calculates the temperature of a group of
 atoms, after subtracting out a spatially-averaged center-of-mass
 velocity field, before computing the kinetic energy.  This can be
 useful for thermostatting a collection of atoms undergoing a complex
-flow, e.g. via a profile-unbiased thermostat (PUT) as described in
-:ref:`(Evans) <Evans1>`.  A compute of this style can be used by any command
-that computes a temperature, e.g. :doc:`thermo_modify <thermo_modify>`,
-:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+flow (e.g. via a profile-unbiased thermostat (PUT) as described in
+:ref:`(Evans) <Evans1>`).  A compute of this style can be used by any command
+that computes a temperature (e.g. :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`).
 
 The *xflag*, *yflag*, *zflag* settings determine which components of
 average velocity are subtracted out.
 
-The *binstyle* setting and its *Nx*, *Ny*, *Nz* arguments determine
-how bins are setup to perform spatial averaging.  "Bins" can be 1d
-slabs, 2d pencils, or 3d bricks depending on which *binstyle* is used.
-The simulation box is partitioned conceptually into *Nx* by *Ny* by
-*Nz* bins.  Depending on the *binstyle*, you may only specify one or
-two of these values; the others are effectively set to 1 (no binning
-in that dimension).  For non-orthogonal (triclinic) simulation boxes,
-the bins are "tilted" slabs or pencils or bricks that are parallel to
-the tilted faces of the box.  See the :doc:`region prism <region>`
-command for a discussion of the geometry of tilted boxes in LAMMPS.
+The *binstyle* setting and its *Nx*, *Ny*, *Nz* arguments determine how bins
+are setup to perform spatial averaging.  "Bins" can be 1d slabs, 2d pencils,
+or 3d bricks depending on which *binstyle* is used.  The simulation box is
+partitioned conceptually into *Nx* :math:`\times` *Ny* :math:`\times` *Nz*
+bins.  Depending on the *binstyle*, you may only specify one or two of these
+values; the others are effectively set to 1 (no binning in that dimension).
+For non-orthogonal (triclinic) simulation boxes, the bins are "tilted" slabs or
+pencils or bricks that are parallel to the tilted faces of the box.  See the
+:doc:`region prism <region>` command for a discussion of the geometry of tilted
+boxes in LAMMPS.
 
 When a temperature is computed, the center-of-mass velocity for the
 set of atoms that are both in the compute group and in the same
@@ -77,36 +77,41 @@ bin, its thermal velocity will thus be 0.0.
 
 After the spatially-averaged velocity field has been subtracted from
 each atom, the temperature is calculated by the formula
-*KE* = (*dim\*N* - *Ns\*Nx\*Ny\*Nz* - *extra* ) *k* *T*/2, where *KE* = total
-kinetic energy of the group of atoms (sum of 1/2 *m* *v*\^2), *dim* = 2
-or 3 = dimensionality of the simulation, *Ns* = 0, 1, 2 or 3 for
-streaming velocity subtracted in 0, 1, 2 or 3 dimensions, *extra* = extra
-degrees-of-freedom, *N* = number of atoms in the group, *k* = Boltzmann
-constant, and *T* = temperature.  The *Ns\*Nx\*Ny\*Nz* term is degrees
-of freedom subtracted to adjust for the removal of the center-of-mass
-velocity in each direction of the *Nx\*Ny\*Nz* bins, as discussed in the
-:ref:`(Evans) <Evans1>` paper.  The extra term defaults to (*dim* - *Ns*)
-and accounts for overall conservation of center-of-mass velocity across
-the group in directions where streaming velocity is *not* subtracted. This
-can be altered using the *extra* option of the
+
+.. math::
+
+  \text{KE} = \left( \frac{\text{dim}}{N} - N_s N_x N_y N_z
+                        - \text{extra} \right) \frac{k_B T}{2},
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`; dim = 2 or 3 is the dimensionality of the simulation;
+:math:`N_s =` 0, 1, 2, or 3 for streaming velocity subtracted in 0, 1, 2, or 3
+dimensions, respectively; *extra* is the number of  extra degrees of freedom;
+*N* is the number of atoms in the group; :math:`k_B` is the Boltzmann constant,
+and :math:`T` is the absolute temperature.  The :math:`N_s N_x N_y N_z` term is
+the number of degrees of freedom subtracted to adjust for the removal of the
+center-of-mass velocity in each direction of the *Nx\*Ny\*Nz* bins, as
+discussed in the :ref:`(Evans) <Evans1>` paper.  The extra term defaults to
+:math:`\text{dim} - N_s` and accounts for overall conservation of
+center-of-mass velocity across the group in directions where streaming velocity
+is *not* subtracted. This can be altered using the *extra* option of the
 :doc:`compute_modify <compute_modify>` command.
 
-If the *out* keyword is used with a *tensor* value, which is the
-default, a kinetic energy tensor, stored as a 6-element vector, is
-also calculated by this compute for use in the computation of a
-pressure tensor.  The formula for the components of the tensor is the
-same as the above formula, except that *v*\^2 is replaced by *vx\*vy* for
-the xy component, etc.  The 6 components of the vector are ordered *xx,
-yy, zz, xy, xz, yz.*
+If the *out* keyword is used with a *tensor* value, which is the default,
+a kinetic energy tensor, stored as a six-element vector, is also calculated by
+this compute for use in the computation of a pressure tensor.  The formula for
+the components of the tensor is the same as the above formula, except that
+:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and
+so on.  The six components of the vector are ordered :math:`xx`, :math:`yy`,
+:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
-If the *out* keyword is used with a *bin* value, the count of atoms
-and computed temperature for each bin are stored for output, as an
-array of values, as described below.  The temperature of each bin is
-calculated as described above, where the bias velocity is subtracted
-and only the remaining thermal velocity of atoms in the bin
-contributes to the temperature.  See the note below for how the
-temperature is normalized by the degrees-of-freedom of atoms in the
-bin.
+If the *out* keyword is used with a *bin* value, the count of atoms and
+computed temperature for each bin are stored for output, as an array of values,
+as described below.  The temperature of each bin is calculated as described
+above, where the bias velocity is subtracted and only the remaining thermal
+velocity of atoms in the bin contributes to the temperature.  See the note
+below for how the temperature is normalized by the degrees-of-freedom of atoms
+in the bin.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -118,14 +123,17 @@ from the velocity of the atoms.  If this compute is used with a fix
 command that performs thermostatting then this bias will be subtracted
 from each atom, thermostatting of the remaining thermal velocity will
 be performed, and the bias will be added back in.  Thermostatting
-fixes that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+fixes that work in this way include :doc:`fix nvt <fix_nh>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`,
+and :doc:`fix langevin <fix_langevin>`.
 
-This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as :doc:`fix shake <fix_shake>` and
-:doc:`fix rigid <fix_rigid>`.  This means the temperature of groups of
-atoms that include these constraints will be computed correctly.  If
-needed, the subtracted degrees-of-freedom can be altered using the
-*extra* option of the :doc:`compute_modify <compute_modify>` command.
+This compute subtracts out degrees-of-freedom due to fixes that constrain
+molecular motion, such as :doc:`fix shake <fix_shake>` and
+:doc:`fix rigid <fix_rigid>`.  This means the temperature of groups of atoms
+that include these constraints will be computed correctly.  If needed, the
+subtracted degrees-of-freedom can be altered using the *extra* option of the
+:doc:`compute_modify <compute_modify>` command.
 
 .. note::
 
@@ -137,11 +145,12 @@ needed, the subtracted degrees-of-freedom can be altered using the
    by fractionally applying them based on the fraction of atoms in each
    bin. As a result, the bin degrees-of-freedom summed over all bins exactly
    equals the degrees-of-freedom used in the scalar temperature calculation,
-   :math:`\Sigma N_{DOF_i} = N_{DOF}` and the corresponding relation for temperature
-   is also satisfied :math:`\Sigma N_{DOF_i} T_i = N_{DOF} T`.
-   These relations will breakdown in cases where the adjustment
-   exceeds the actual number of degrees-of-freedom in a bin. This could happen
-   if a bin is empty or in situations where rigid molecules
+   :math:`\Sigma N_{\text{DOF}_i} = N_\text{DOF}` and the corresponding
+   relation for temperature is also satisfied
+   (:math:`\Sigma N_{\text{DOF}_i} T_i = N_\text{DOF} T`).
+   These relations will break down in cases for which the adjustment
+   exceeds the actual number of degrees of freedom in a bin. This could happen
+   if a bin is empty or in situations in which rigid molecules
    are non-uniformly distributed, in which case the reported
    temperature within a bin may not be accurate.
 
@@ -157,19 +166,21 @@ Output info
 This compute calculates a global scalar (the temperature).  Depending
 on the setting of the *out* keyword, it also calculates a global
 vector or array.  For *out* = *tensor*, it calculates a vector of
-length 6 (KE tensor), which can be accessed by indices 1-6.  For *out*
-= *bin* it calculates a global array which has 2 columns and N rows,
-where N is the number of bins.  The first column contains the number
+length 6 (KE tensor), which can be accessed by indices 1--6.  For *out*
+= *bin* it calculates a global array which has 2 columns and :math:`N` rows,
+where :math:`N` is the number of bins.  The first column contains the number
 of atoms in that bin.  The second contains the temperature of that
 bin, calculated as described above.  The ordering of rows in the array
-is as follows.  Bins in x vary fastest, then y, then z.  Thus for a
-10x10x10 3d array of bins, there will be 1000 rows.  The bin with
-indices ix,iy,iz = 2,3,4 would map to row M = (iz-1)\*10\*10 + (iy-1)\*10
-+ ix = 322, where the rows are numbered from 1 to 1000 and the bin
-indices are numbered from 1 to 10 in each dimension.
+is as follows.  Bins in :math:`x` vary fastest, then :math:`y`, then
+:math:`z`.  Thus for a :math:`10\times 10\times 10` 3d array of bins, there
+will be 1000 rows.  The bin with indices :math:`(i_x,i_y,i_z) = (2,3,4)` would
+map to row :math:`M = 10^2(i_z-1)  + 10(i_y-1) + i_x = 322`, where the rows are
+numbered from 1 to 1000 and the bin indices are numbered from 1 to 10 in each
+dimension.
 
 These values can be used by any command that uses global scalar or
-vector or array values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector or array values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The scalar value calculated by this compute is "intensive".  The
diff --git a/doc/src/compute_temp_ramp.rst b/doc/src/compute_temp_ramp.rst
index 9cda8bef30..5c18243c23 100644
--- a/doc/src/compute_temp_ramp.rst
+++ b/doc/src/compute_temp_ramp.rst
@@ -6,7 +6,7 @@ compute temp/ramp command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/ramp vdim vlo vhi dim clo chi keyword value ...
 
@@ -33,11 +33,11 @@ Examples
 Description
 """""""""""
 
-Define a computation that calculates the temperature of a group of
-atoms, after subtracting out an ramped velocity profile before
-computing the kinetic energy.  A compute of this style can be used by
-any command that computes a temperature,
-e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+Define a computation that calculates the temperature of a group of atoms,
+after subtracting out an ramped velocity profile before computing the kinetic
+energy.  A compute of this style can be used by any command that computes a
+temperature (e.g. :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`).
 
 The meaning of the arguments for this command which define the
 velocity ramp are the same as for the :doc:`velocity ramp <velocity>`
@@ -45,28 +45,33 @@ command which was presumably used to impose the velocity.
 
 After the ramp velocity has been subtracted from the specified
 dimension for each atom, the temperature is calculated by the formula
-KE = dim/2 N k T, where KE = total kinetic energy of the group of
-atoms (sum of 1/2 m v\^2), dim = 2 or 3 = dimensionality of the
-simulation, N = number of atoms in the group, k = Boltzmann constant,
-and T = temperature.
+
+.. math::
+
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann
+constant, and :math:`T` is the absolute temperature.
 
 The *units* keyword determines the meaning of the distance units used
-for coordinates (c1,c2) and velocities (vlo,vhi).  A *box* value
+for coordinates (*clo*, *chi*) and velocities (*vlo*, *vhi*).  A *box* value
 selects standard distance units as defined by the :doc:`units <units>`
-command, e.g. Angstroms for units = real or metal.  A *lattice* value
-means the distance units are in lattice spacings; e.g. velocity =
-lattice spacings / tau.  The :doc:`lattice <lattice>` command must have
-been previously used to define the lattice spacing.
+command (e.g., :math:`\mathrm{\mathring{A}}` for units = real or metal).  A
+*lattice* value means the distance units are in lattice spacings (i.e.,
+velocity in lattice spacings per unit time).  The :doc:`lattice <lattice>`
+command must have been previously used to define the lattice spacing.
 
-A kinetic energy tensor, stored as a 6-element vector, is also
-calculated by this compute for use in the computation of a pressure
-tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+A kinetic energy tensor, stored as a six-element vector, is also calculated by
+this compute for use in the computation of a pressure tensor.  The formula for
+the components of the tensor is the same as the above formula, except that
+:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and
+so on.  The six components of the vector are ordered :math:`xx`, :math:`yy`,
+:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
-The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the *dynamic* option of the
+The number of atoms contributing to the temperature is assumed to be constant
+for the duration of the run; use the *dynamic* option of the
 :doc:`compute_modify <compute_modify>` command if this is not the case.
 
 The removal of the ramped velocity component by this fix is
@@ -75,7 +80,10 @@ from the velocity of the atoms.  If this compute is used with a fix
 command that performs thermostatting then this bias will be subtracted
 from each atom, thermostatting of the remaining thermal velocity will
 be performed, and the bias will be added back in.  Thermostatting
-fixes that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+fixes that work in this way include :doc:`fix nvt <fix_nh>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.
 
 This compute subtracts out degrees-of-freedom due to fixes that
 constrain molecular motion, such as :doc:`fix shake <fix_shake>` and
@@ -92,9 +100,10 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The scalar value calculated by this compute is "intensive".  The
diff --git a/doc/src/compute_temp_region.rst b/doc/src/compute_temp_region.rst
index 86ae03be9b..77954e8898 100644
--- a/doc/src/compute_temp_region.rst
+++ b/doc/src/compute_temp_region.rst
@@ -6,7 +6,7 @@ compute temp/region command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/region region-ID
 
@@ -24,30 +24,37 @@ Examples
 Description
 """""""""""
 
-Define a computation that calculates the temperature of a group of
-atoms in a geometric region.  This can be useful for thermostatting
-one portion of the simulation box.  E.g. a McDLT simulation where one
-side is cooled, and the other side is heated.  A compute of this style
-can be used by any command that computes a temperature,
-e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix temp/rescale <fix_temp_rescale>`, etc.
+Define a computation that calculates the temperature of a group of atoms in a
+geometric region.  This can be useful for thermostatting one portion of the
+simulation box.  For example, a McDLT simulation where one side is cooled, and
+the other side is heated.  A compute of this style can be used by any command
+that computes a temperature (e.g., :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`).
 
 Note that a *region*\ -style temperature can be used to thermostat with
-:doc:`fix temp/rescale <fix_temp_rescale>` or :doc:`fix langevin <fix_langevin>`, but should probably not be used with
-Nose/Hoover style fixes (:doc:`fix nvt <fix_nh>`, :doc:`fix npt <fix_nh>`, or :doc:`fix nph <fix_nh>`), if the
-degrees-of-freedom included in the computed T varies with time.
+:doc:`fix temp/rescale <fix_temp_rescale>` or
+:doc:`fix langevin <fix_langevin>`, but should probably not be used with
+Nose--Hoover style fixes (:doc:`fix nvt <fix_nh>`, :doc:`fix npt <fix_nh>`,
+or :doc:`fix nph <fix_nh>`) if the degrees of freedom included in the computed
+temperature vary with time.
 
-The temperature is calculated by the formula KE = dim/2 N k T, where
-KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2),
-dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in both the group and region, k = Boltzmann constant, and T =
-temperature.
+The temperature is calculated by the formula
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+.. math::
+
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
+
+where KE = is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is the  number of atoms in both the group and region, :math:`k_B` is
+the Boltzmann constant, and :math:`T` temperature.
+
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y`
+for the :math:`xy` component, and so on.  The six components of the vector are
+ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is calculated each
 time the temperature is evaluated since it is assumed atoms can
@@ -62,18 +69,19 @@ compute is used with a fix command that performs thermostatting then
 this bias will be subtracted from each atom, thermostatting of the
 remaining thermal velocity will be performed, and the bias will be
 added back in.  Thermostatting fixes that work in this way include
-:doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.  This means that when this compute
+:doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.  This means that when this compute
 is used to calculate the temperature for any of the thermostatting
 fixes via the :doc:`fix modify temp <fix_modify>` command, the thermostat
-will operate only on atoms that are currently in the geometric
-region.
+will operate only on atoms that are currently in the geometric region.
 
 Unlike other compute styles that calculate temperature, this compute
 does not subtract out degrees-of-freedom due to fixes that constrain
 motion, such as :doc:`fix shake <fix_shake>` and :doc:`fix rigid <fix_rigid>`.  This is because those degrees of freedom
-(e.g. a constrained bond) could apply to sets of atoms that straddle
+(e.g., a constrained bond) could apply to sets of atoms that straddle
 the region boundary, and hence the concept is somewhat ill-defined.
-If needed the number of subtracted degrees-of-freedom can be set
+If needed the number of subtracted degrees of freedom can be set
 explicitly using the *extra* option of the
 :doc:`compute_modify <compute_modify>` command.
 
@@ -85,16 +93,17 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The scalar value calculated by this compute is "intensive".  The
 vector values are "extensive".
 
-The scalar value will be in temperature :doc:`units <units>`.  The
-vector values will be in energy :doc:`units <units>`.
+The scalar value will be in temperature :doc:`units <units>`.
+The vector values will be in energy :doc:`units <units>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_temp_region_eff.rst b/doc/src/compute_temp_region_eff.rst
index d6623ec02d..b8cd73f4fd 100644
--- a/doc/src/compute_temp_region_eff.rst
+++ b/doc/src/compute_temp_region_eff.rst
@@ -6,7 +6,7 @@ compute temp/region/eff command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/region/eff region-ID
 
@@ -26,22 +26,24 @@ Description
 
 Define a computation that calculates the temperature of a group of
 nuclei and electrons in the :doc:`electron force field <pair_eff>`
-model, within a geometric region using the electron force field.  A
-compute of this style can be used by commands that compute a
-temperature, e.g. :doc:`thermo_modify <thermo_modify>`.
+model, within a geometric region using the electron force field.
+A compute of this style can be used by commands that compute a
+temperature (e.g., :doc:`thermo_modify <thermo_modify>`).
 
 The operation of this compute is exactly like that described by the
 :doc:`compute temp/region <compute_temp_region>` command, except that
 the formula for the temperature itself includes the radial electron
-velocity contributions, as discussed by the :doc:`compute temp/eff <compute_temp_eff>` command.
+velocity contributions, as discussed by the
+:doc:`compute temp/eff <compute_temp_eff>` command.
 
 Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The scalar value calculated by this compute is "intensive".  The
@@ -54,12 +56,15 @@ Restrictions
 """"""""""""
 
 This compute is part of the EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.
+See the :doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
 
-:doc:`compute temp/region <compute_temp_region>`, :doc:`compute temp/eff <compute_temp_eff>`, :doc:`compute pressure <compute_pressure>`
+:doc:`compute temp/region <compute_temp_region>`,
+:doc:`compute temp/eff <compute_temp_eff>`,
+:doc:`compute pressure <compute_pressure>`
 
 Default
 """""""
diff --git a/doc/src/compute_temp_rotate.rst b/doc/src/compute_temp_rotate.rst
index a0e2cb14ac..7c445109a1 100644
--- a/doc/src/compute_temp_rotate.rst
+++ b/doc/src/compute_temp_rotate.rst
@@ -6,7 +6,7 @@ compute temp/rotate command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/rotate
 
@@ -24,36 +24,46 @@ Description
 """""""""""
 
 Define a computation that calculates the temperature of a group of
-atoms, after subtracting out the center-of-mass velocity and angular velocity of the group.
-This is useful if the group is expected to have a non-zero net
-velocity and/or global rotation motion for some reason.  A compute of this style can be used by any
-command that computes a temperature,
-e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`, etc.
+atoms, after subtracting out the center-of-mass velocity and angular velocity
+of the group.  This is useful if the group is expected to have a non-zero net
+velocity and/or global rotation motion for some reason.  A compute of this
+style can be used by any command that computes a temperature
+(e.g., :doc:`thermo_modify <thermo_modify>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix npt <fix_nh>`).
 
-After the center-of-mass velocity and angular velocity has been subtracted from each atom,
-the temperature is calculated by the formula KE = dim/2 N k T, where
-KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2),
-dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in the group, k = Boltzmann constant, and T = temperature.
+After the center-of-mass velocity and angular velocity has been subtracted from
+each atom, the temperature is calculated by the formula
 
-A kinetic energy tensor, stored as a 6-element vector, is also
-calculated by this compute for use in the computation of a pressure
-tensor.  The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+.. math::
+
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann
+constant, and :math:`T` is the absolute temperature.
+
+A kinetic energy tensor, stored as a six-element vector, is also calculated by
+this compute for use in the computation of a pressure tensor.  The formula for
+the components of the tensor is the same as the above formula, except that
+:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and
+so on.  The six components of the vector are ordered :math:`xx`, :math:`yy`,
+:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
 :doc:`compute_modify <compute_modify>` command if this is not the case.
 
-The removal of the center-of-mass velocity and angular velocity by this fix is essentially
-computing the temperature after a "bias" has been removed from the
+The removal of the center-of-mass velocity and angular velocity by this fix is
+essentially computing the temperature after a "bias" has been removed from the
 velocity of the atoms.  If this compute is used with a fix command
 that performs thermostatting then this bias will be subtracted from
 each atom, thermostatting of the remaining thermal velocity will be
 performed, and the bias will be added back in.  Thermostatting fixes
-that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+that work in this way include :doc:`fix nvt <fix_nh>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.
 
 This compute subtracts out degrees-of-freedom due to fixes that
 constrain molecular motion, such as :doc:`fix shake <fix_shake>` and
@@ -72,7 +82,8 @@ Output info
 This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
+vector values from a compute as input.  See the
+:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
 options.
 
 The scalar value calculated by this compute is "intensive".  The
@@ -85,7 +96,8 @@ Restrictions
 """"""""""""
 
 This compute is part of the EXTRA-COMPUTE package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.
+See the :doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_temp_sphere.rst b/doc/src/compute_temp_sphere.rst
index b752719741..5c7c73a8d2 100644
--- a/doc/src/compute_temp_sphere.rst
+++ b/doc/src/compute_temp_sphere.rst
@@ -6,7 +6,7 @@ compute temp/sphere command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/sphere keyword value ...
 
@@ -42,26 +42,27 @@ usual :doc:`compute temp <compute_temp>` command, which assumes point
 particles with only translational kinetic energy.
 
 Both point and finite-size particles can be included in the group.
-Point particles do not rotate, so they have only 3 translational
-degrees of freedom.  For 3d spherical particles, each has 6 degrees of
-freedom (3 translational, 3 rotational).  For 2d spherical particles,
-each has 3 degrees of freedom (2 translational, 1 rotational).
+Point particles do not rotate, so they have only three translational
+degrees of freedom.  For 3d spherical particles, each has six degrees of
+freedom (three translational, three rotational).  For 2d spherical particles,
+each has three degrees of freedom (two translational, one rotational).
 
 .. note::
 
-   This choice for degrees of freedom (dof) assumes that all
+   This choice for degrees of freedom (DOF) assumes that all
    finite-size spherical particles in your model will freely rotate,
-   sampling all their rotational dof.  It is possible to use a
+   sampling all their rotational DOF.  It is possible to use a
    combination of interaction potentials and fixes that induce no torque
    or otherwise constrain some of all of your particles so that this is
-   not the case.  Then there are less dof and you should use the
-   :doc:`compute_modify extra <compute_modify>` command to adjust the dof
+   not the case.  Then there are less DOF and you should use the
+   :doc:`compute_modify extra <compute_modify>` command to adjust the DOF
    accordingly.
 
 The translational kinetic energy is computed the same as is described
 by the :doc:`compute temp <compute_temp>` command.  The rotational
-kinetic energy is computed as 1/2 I w\^2, where I is the moment of
-inertia for a sphere and w is the particle's angular velocity.
+kinetic energy is computed as :math:`\frac12 I \omega^2`, where :math:`I` is
+the moment of inertia for a sphere and :math:`\omega` is the particle's angular
+velocity.
 
 .. note::
 
@@ -69,11 +70,12 @@ inertia for a sphere and w is the particle's angular velocity.
    spheres, not disks, meaning their moment of inertia will be the same
    as in 3d.
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute.  The formula for the components of the
-tensor is the same as the above formulas, except that v\^2 and w\^2 are
-replaced by vx\*vy and wx\*wy for the xy component.  The 6 components of
-the vector are ordered xx, yy, zz, xy, xz, yz.
+tensor is the same as the above formulas, except that :math:`v^2` and
+:math:`\omega^2` are replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y`
+for the :math:`xy` component.  The six components of the vector are ordered
+:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
@@ -82,7 +84,7 @@ constant for the duration of the run; use the *dynamic* option of the
 This compute subtracts out translational degrees-of-freedom due to
 fixes that constrain molecular motion, such as :doc:`fix shake <fix_shake>` and :doc:`fix rigid <fix_rigid>`.  This means the
 temperature of groups of atoms that include these constraints will be
-computed correctly.  If needed, the subtracted degrees-of-freedom can
+computed correctly.  If needed, the subtracted degrees of freedom can
 be altered using the *extra* option of the
 :doc:`compute_modify <compute_modify>` command.
 
@@ -98,14 +100,14 @@ For the *bias* keyword, *bias-ID* refers to the ID of a temperature
 compute that removes a "bias" velocity from each atom.  This allows
 compute temp/sphere to compute its thermal temperature after the
 translational kinetic energy components have been altered in a
-prescribed way, e.g. to remove a flow velocity profile.  Thermostats
+prescribed way (e.g., to remove a flow velocity profile).  Thermostats
 that use this compute will work with this bias term.  See the doc
 pages for individual computes that calculate a temperature and the doc
 pages for fixes that perform thermostatting for more details.
 
 For the *dof* keyword, a setting of *all* calculates a temperature
-that includes both translational and rotational degrees of freedom.  A
-setting of *rotate* calculates a temperature that includes only
+that includes both translational and rotational degrees of freedom.
+A setting of *rotate* calculates a temperature that includes only
 rotational degrees of freedom.
 
 ----------
@@ -114,10 +116,11 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 6 (KE tensor), which can be accessed by indices 1-6.
+vector of length 6 (KE tensor), which can be accessed by indices 1--6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+vector values from a compute as input.
+See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS
+output options.
 
 The scalar value calculated by this compute is "intensive".  The
 vector values are "extensive".
diff --git a/doc/src/compute_temp_uef.rst b/doc/src/compute_temp_uef.rst
index 782b5b9acb..fc3b7937ed 100644
--- a/doc/src/compute_temp_uef.rst
+++ b/doc/src/compute_temp_uef.rst
@@ -6,7 +6,7 @@ compute temp/uef command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID temp/uef
 
@@ -38,8 +38,9 @@ documentation for :doc:`compute temp <compute_temp>`.
 Restrictions
 """"""""""""
 
-This fix is part of the UEF package. It is only enabled if LAMMPS
-was built with that package. See the :doc:`Build package <Build_package>` page for more info.
+This fix is part of the UEF package. It is only enabled if LAMMPS was built
+with that package. See the :doc:`Build package <Build_package>` page for more
+info.
 
 This command can only be used when :doc:`fix nvt/uef <fix_nh_uef>`
 or :doc:`fix npt/uef <fix_nh_uef>` is active.
diff --git a/doc/src/compute_ti.rst b/doc/src/compute_ti.rst
index e377042dcf..f1f2e5d430 100644
--- a/doc/src/compute_ti.rst
+++ b/doc/src/compute_ti.rst
@@ -6,14 +6,14 @@ compute ti command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group ti keyword args ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * ti = style name of this compute command
 * one or more attribute/arg pairs may be appended
-* keyword = pair style (lj/cut, gauss, born, etc) or *tail* or *kspace*
+* keyword = pair style (lj/cut, gauss, born, etc.) or *tail* or *kspace*
 
   .. parsed-literal::
 
@@ -47,76 +47,80 @@ thermodynamic integration.  This derivative can be used to infer a
 free energy difference resulting from an alchemical simulation, as
 described in :ref:`Eike <Eike>`.
 
-Typically this compute will be used in conjunction with the :doc:`fix adapt <fix_adapt>` command which can perform alchemical
+Typically this compute will be used in conjunction with the
+:doc:`fix adapt <fix_adapt>` command which can perform alchemical
 transformations by adjusting the strength of an interaction potential
 as a simulation runs, as defined by one or more
 :doc:`pair_style <pair_style>` or :doc:`kspace_style <kspace_style>`
 commands.  This scaling is done via a prefactor on the energy, forces,
-virial calculated by the pair or K-Space style.  The prefactor is
-often a function of a *lambda* parameter which may be adjusted from 0
-to 1 (or vice versa) over the course of a :doc:`run <run>`.  The
-time-dependent adjustment is what the :doc:`fix adapt <fix_adapt>`
+virial calculated by the pair or :math:`k`-space style.  The prefactor is
+often a function of a *lambda* parameter which may be adjusted from 0 to 1
+(or vice versa) over the course of a :doc:`run <run>`.
+The time-dependent adjustment is what the :doc:`fix adapt <fix_adapt>`
 command does.
 
 Assume that the unscaled energy of a pair_style or kspace_style is
-given by U.  Then the scaled energy is
+given by :math:`U`.  Then the scaled energy is
 
-.. parsed-literal::
+.. math::
 
-   Us = f(lambda) U
+   U_s = f(\lambda) U
 
-where f() is some function of lambda.  What this compute calculates is
+where :math:`f` is some function of :math:`\lambda`.  What this compute
+calculates is
 
-.. parsed-literal::
+.. math::
 
-   dUs / d(lambda) = U df(lambda)/dlambda = Us / f(lambda) df(lambda)/dlambda
+   \frac{dU_s}{d\lambda} = U \frac{df(\lambda)}{d\lambda}
+     = \frac{U_s}{f(\lambda)} \frac{df(\lambda)}{d\lambda},
 
-which is the derivative of the system's scaled potential energy Us
-with respect to *lambda*\ .
+which is the derivative of the system's scaled potential energy :math:`U_s`
+with respect to :math:`\lambda`.
 
 To perform this calculation, you provide one or more atom types as
-*atype*\ .  *Atype* can be specified in one of two ways.  An explicit
-numeric values can be used, as in the first example above.  Or a
+*atype*\ .  The variable *atype* can be specified in one of two ways.
+An explicit numeric value can be used, as in the first example above, or a
 wildcard asterisk can be used in place of or in conjunction with the
 *atype* argument to select multiple atom types.  This takes the form
-"\*" or "\*n" or "n\*" or "m\*n".  If N = the number of atom types, then
-an asterisk with no numeric values means all types from 1 to N.  A
-leading asterisk means all types from 1 to n (inclusive).  A trailing
-asterisk means all types from n to N (inclusive).  A middle asterisk
+"\*" or "\*n" or "m\*" or "m\*n".  If :math:`N` is the number of atom types,
+then an asterisk with no numeric values means all types from 1 to :math:`N`.
+A leading asterisk means all types from 1 to n (inclusive).  A trailing
+asterisk means all types from m to N (inclusive).  A middle asterisk
 means all types from m to n (inclusive).
 
-You also specify two functions, as :doc:`equal-style variables <variable>`.  The first is specified as *v_name1*, where
-*name1* is the name of the variable, and is f(lambda) in the notation
-above.  The second is specified as *v_name2*, where *name2* is the
-name of the variable, and is df(lambda) / dlambda in the notation
-above.  I.e. it is the analytic derivative of f() with respect to
-lambda.  Note that the *name1* variable is also typically given as an
+You also specify two functions, as :doc:`equal-style variables <variable>`.
+The first is specified as *v_name1*, where *name1* is the name of the
+variable, and is :math:`f(\lambda)` in the notation above.  The second is
+specified as *v_name2*, where *name2* is the name of the variable, and is
+:math:`df(\lambda)/d\lambda` in the notation above (i.e., it is the analytic
+derivative of :math:`f` with respect to :math:`\lambda`).
+Note that the *name1* variable is also typically given as an
 argument to the :doc:`fix adapt <fix_adapt>` command.
 
 An alchemical simulation may use several pair potentials together,
 invoked via the :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>`
-command.  The total dUs/dlambda for the overall system is calculated
+command.  The total :math:`dU_s/d\lambda` for the overall system is calculated
 as the sum of each contributing term as listed by the keywords in the
-compute ti command.  Individual pair potentials can be listed, which
-will be sub-styles in the hybrid case.  You can also include a K-space
-term via the *kspace* keyword.  You can also include a pairwise
+:doc:`compute ti <compute_ti>` command.  Individual pair potentials can be
+listed, which will be sub-styles in the hybrid case.  You can also include a
+:math:`k`-space term via the *kspace* keyword.  You can also include a pairwise
 long-range tail correction to the energy via the *tail* keyword.
 
-For each term you can specify a different (or the same) scale factor
+For each term, you can specify a different (or the same) scale factor
 by the two variables that you list.  Again, these will typically
 correspond toe the scale factors applied to these various potentials
-and the K-Space contribution via the :doc:`fix adapt <fix_adapt>`
+and the :math:`k`-space contribution via the :doc:`fix adapt <fix_adapt>`
 command.
 
 More details about the exact functional forms for the computation of
-du/dl can be found in the paper by :ref:`Eike <Eike>`.
+:math:`du/dl` can be found in the paper by :ref:`Eike <Eike>`.
 
 ----------
 
 Output info
 """""""""""
 
-This compute calculates a global scalar, namely dUs/dlambda.  This
+This compute calculates a global scalar, namely :math:`dU_s/d\lambda`.  This
 value can be used by any command that uses a global scalar value from
 a compute as input.  See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
@@ -129,7 +133,8 @@ Restrictions
 """"""""""""
 
 This compute is part of the EXTRA-COMPUTE package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.  See the
+:doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_torque_chunk.rst b/doc/src/compute_torque_chunk.rst
index 61ecdf0e6e..23befe8458 100644
--- a/doc/src/compute_torque_chunk.rst
+++ b/doc/src/compute_torque_chunk.rst
@@ -6,7 +6,7 @@ compute torque/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID torque/chunk chunkID
 
@@ -27,14 +27,17 @@ Description
 Define a computation that calculates the torque on multiple chunks of
 atoms.
 
-In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
+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>` and :doc:`Howto chunk <Howto_chunk>`
+molecule or atoms in a spatial bin.  See the
+:doc:`compute chunk/atom <compute_chunk_atom>` and
+:doc:`Howto chunk <Howto_chunk>`
 doc pages for details of how chunks can be defined and examples of how
 they can be used to measure properties of a system.
 
-This compute calculates the 3 components of the torque vector for eqch
+This compute calculates the three components of the torque vector for eqch
 chunk, due to the forces on the individual atoms in the chunk around
 the center-of-mass of the chunk.  The calculation includes all effects
 due to atoms passing through periodic boundaries.
@@ -55,7 +58,8 @@ non-zero chunk IDs.
    "unwrapped" coordinates.  See the Atoms section of the
    :doc:`read_data <read_data>` command for a discussion of image flags and
    how they are set for each atom.  You can reset the image flags
-   (e.g. to 0) before invoking this compute by using the :doc:`set image <set>` command.
+   (e.g., to 0) before invoking this compute by using the
+   :doc:`set image <set>` command.
 
 The simplest way to output the results of the compute torque/chunk
 calculation to a file is to use the :doc:`fix ave/time <fix_ave_time>`
@@ -70,11 +74,13 @@ command, for example:
 Output info
 """""""""""
 
-This compute calculates a global array where the number of rows = the
-number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns =
-3 for the 3 xyz components of the torque for each chunk.  These values
-can be accessed by any command that uses global array values from a
-compute as input.  See the :doc:`Howto output <Howto_output>` doc page
+This compute calculates a global array where the number of rows is equal to the
+number of chunks *Nchunk* as calculated by the specified
+:doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns
+is three for the :math:`x`, :math:`y`, and :math:`z` components of the torque
+for each chunk.  These values can be accessed by any command that uses global
+array values from a compute as input.
+See the :doc:`Howto output <Howto_output>` doc page
 for an overview of LAMMPS output options.
 
 The array values are "intensive".  The array values will be in
diff --git a/doc/src/compute_vacf.rst b/doc/src/compute_vacf.rst
index 7b5ea78a3a..704e597e18 100644
--- a/doc/src/compute_vacf.rst
+++ b/doc/src/compute_vacf.rst
@@ -6,7 +6,7 @@ compute vacf command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID vacf
 
@@ -29,13 +29,14 @@ function (VACF), averaged over a group of atoms.  Each atom's
 contribution to the VACF is its current velocity vector dotted into
 its initial velocity vector at the time the compute was specified.
 
-A vector of four quantities is calculated by this compute.  The first 3
-elements of the vector are vx \* vx0 (and similarly for the y and z
-components), summed and averaged over atoms in the group.  Vx is the
-current x-component of velocity for the atom, vx0 is the initial
-x-component of velocity for the atom.  The fourth element of the vector
-is the total VACF, i.e. (vx\*vx0 + vy\*vy0 + vz\*vz0), summed and
-averaged over atoms in the group.
+A vector of four quantities is calculated by this compute.  The first three
+elements of the vector are :math:`v_x v_{x,0}` (and similar for the
+:math:`y` and :math:`z` components), summed and averaged over atoms in the
+group, where :math:`v_x` is the current :math:`x`-component of the velocity of
+the atom and :math:`v_{x,0}` is the initial :math:`x`-component of the velocity
+of the atom.  The fourth element of the vector is the total VACF
+(i.e., :math:`(v_x v_{x,0} + v_y v_{y,0} + v_z v_{z,0})`),
+summed and averaged over atoms in the group.
 
 The integral of the VACF versus time is proportional to the diffusion
 coefficient of the diffusing atoms.  This can be computed in the
@@ -61,12 +62,12 @@ Output info
 """""""""""
 
 This compute calculates a global vector of length 4, which can be
-accessed by indices 1-4 by any command that uses global vector values
+accessed by indices 1--4 by any command that uses global vector values
 from a compute as input.  See the :doc:`Howto output <Howto_output>` doc
 page for an overview of LAMMPS output options.
 
 The vector values are "intensive".  The vector values will be in
-velocity\^2 :doc:`units <units>`.
+velocity\ :math:`^2` :doc:`units <units>`.
 
 Restrictions
 """"""""""""
diff --git a/doc/src/compute_vcm_chunk.rst b/doc/src/compute_vcm_chunk.rst
index 190947b087..c2960075f0 100644
--- a/doc/src/compute_vcm_chunk.rst
+++ b/doc/src/compute_vcm_chunk.rst
@@ -6,7 +6,7 @@ compute vcm/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID vcm/chunk chunkID
 
@@ -27,14 +27,15 @@ Description
 Define a computation that calculates the center-of-mass velocity for
 multiple chunks of atoms.
 
-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>` and :doc:`Howto chunk <Howto_chunk>`
-doc pages 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>` and
+:doc:`Howto chunk <Howto_chunk>` doc pages for details of how chunks can be
+defined and examples of how they can be used to measure properties of a system.
 
-This compute calculates the x,y,z components of the center-of-mass
+This compute calculates the :math:`(x,y,z)` components of the center-of-mass
 velocity for each chunk.  This is done by summing mass\*velocity for
 each atom in the chunk and dividing the sum by the total mass of the
 chunk.
@@ -60,19 +61,20 @@ command, for example:
 Output info
 """""""""""
 
-This compute calculates a global array where the number of rows = the
-number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of columns =
-3 for the x,y,z center-of-mass velocity coordinates of each chunk.
-These values can be accessed by any command that uses global array
-values from a compute as input.  See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
-options.
+This compute calculates a global array where the number of rows is the
+number of chunks *Nchunk* as calculated by the specified
+:doc:`compute chunk/atom <compute_chunk_atom>` command.  The number of
+columns is 3 for the :math:`(x,y,z)` center-of-mass velocity coordinates of
+each chunk. These values can be accessed by any command that uses global array
+values from a compute as input.  See the :doc:`Howto output <Howto_output>`
+page for an overview of LAMMPS output options.
 
 The array values are "intensive".  The array values will be in
 velocity :doc:`units <units>`.
 
 Restrictions
 """"""""""""
- none
+none
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_viscosity_cos.rst b/doc/src/compute_viscosity_cos.rst
index 2f7a09924c..1bf9bc2588 100644
--- a/doc/src/compute_viscosity_cos.rst
+++ b/doc/src/compute_viscosity_cos.rst
@@ -7,7 +7,7 @@ Syntax
 """"""
 
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID viscosity/cos
 
@@ -35,64 +35,69 @@ Description
 Define a computation that calculates the velocity amplitude of a group of atoms
 with an cosine-shaped velocity profile and the temperature of them
 after subtracting out the velocity profile before computing the kinetic energy.
-A compute of this style can be used by any command that computes a temperature,
-e.g. :doc:`thermo_modify <thermo_modify>`, :doc:`fix npt <fix_nh>`, etc.
+A compute of this style can be used by any command that computes a temperature
+(e.g., :doc:`thermo_modify <thermo_modify>`, :doc:`fix npt <fix_nh>`).
 
 This command together with :doc:`fix_accelerate/cos<fix_accelerate_cos>`
 enables viscosity calculation with periodic perturbation method,
 as described by :ref:`Hess<Hess1>`.
-An acceleration along the x-direction is applied to the simulation system
-by using :doc:`fix_accelerate/cos<fix_accelerate_cos>` command.
-The acceleration is a periodic function along the z-direction:
+An acceleration along the :math:`x`-direction is applied to the simulation
+system by using :doc:`fix_accelerate/cos<fix_accelerate_cos>` command.
+The acceleration is a periodic function along the :math:`z`-direction:
 
 .. math::
 
    a_{x}(z) = A \cos \left(\frac{2 \pi z}{l_{z}}\right)
 
-where :math:`A` is the acceleration amplitude, :math:`l_z` is the z-length
-of the simulation box. At steady state, the acceleration generates
-a velocity profile:
+where :math:`A` is the acceleration amplitude, :math:`l_z` is the
+:math:`z`-length of the simulation box. At steady state, the acceleration
+generates a velocity profile:
 
 .. math::
 
    v_{x}(z) = V \cos \left(\frac{2 \pi z}{l_{z}}\right)
 
 The generated velocity amplitude :math:`V` is related to the
-shear viscosity :math:`\eta` by:
+shear viscosity :math:`\eta` by
 
 .. math::
 
-   V = \frac{A \rho}{\eta}\left(\frac{l_{z}}{2 \pi}\right)^{2}
+   V = \frac{A \rho}{\eta}\left(\frac{l_{z}}{2 \pi}\right)^{2},
 
-
-and it can be obtained from ensemble average of the velocity profile:
+and it can be obtained from ensemble average of the velocity profile via
 
 .. math::
 
-   V = \frac{\sum_i 2 m_{i} v_{i, x} \cos \left(\frac{2 \pi z_i}{l_{z}}\right)}{\sum_i m_{i}}
-
+   V = \frac{\sum\limits_i 2 m_{i} v_{i, x} \cos \left(\frac{2 \pi z_i}{l_{z}}\right)}{\sum\limits_i m_{i}}
 
 where :math:`m_i`, :math:`v_{i,x}` and :math:`z_i` are the mass,
-x-component velocity and z coordinate of a particle.
+:math:`x`-component velocity, and :math:`z`-coordinate of a particle,
+respectively.
 
-After the cosine-shaped collective velocity in :math:`x` direction
-has been subtracted for each atom, the temperature is calculated by the formula
-KE = dim/2 N k T, where KE = total kinetic energy of the group of
-atoms (sum of 1/2 m v\^2), dim = 2 or 3 = dimensionality of the
-simulation, N = number of atoms in the group, k = Boltzmann constant,
-and T = temperature.
+After the cosine-shaped collective velocity in the :math:`x`-direction has been
+subtracted for each atom, the temperature is calculated by the formula
 
-A kinetic energy tensor, stored as a 6-element vector, is also
+.. math::
+
+   \text{KE} = \frac{\text{dim}}{2} N k_B T,
+
+where KE is the total kinetic energy of the group of atoms (sum of
+:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation,
+:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann
+constant, and :math:`T` is the absolute temperature.
+
+A kinetic energy tensor, stored as a six-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor. The formula for the components of the tensor is the same as
-the above formula, except that v\^2 is replaced by vx\*vy for the xy
-component, etc. The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
+the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` for
+the :math:`xy` component, and so on. The six components of the vector are
+ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`.
 
 The number of atoms contributing to the temperature is assumed to be
 constant for the duration of the run; use the *dynamic* option of the
 :doc:`compute_modify <compute_modify>` command if this is not the case.
-However, in order to get meaningful result, the group ID of this compute should be all.
+However, in order to get meaningful result, the group ID of this compute should
+be all.
 
 The removal of the cosine-shaped velocity component by this command is
 essentially computing the temperature after a "bias" has been removed
@@ -100,18 +105,20 @@ from the velocity of the atoms.  If this compute is used with a fix
 command that performs thermostatting then this bias will be subtracted
 from each atom, thermostatting of the remaining thermal velocity will
 be performed, and the bias will be added back in.  Thermostatting
-fixes that work in this way include :doc:`fix nvt <fix_nh>`, :doc:`fix temp/rescale <fix_temp_rescale>`, :doc:`fix temp/berendsen <fix_temp_berendsen>`, and :doc:`fix langevin <fix_langevin>`.
+fixes that work in this way include :doc:`fix nvt <fix_nh>`,
+:doc:`fix temp/rescale <fix_temp_rescale>`,
+:doc:`fix temp/berendsen <fix_temp_berendsen>`, and
+:doc:`fix langevin <fix_langevin>`.
 
-This compute subtracts out degrees-of-freedom due to fixes that
+This compute subtracts out degrees of freedom due to fixes that
 constrain molecular motion, such as :doc:`fix shake <fix_shake>` and
-:doc:`fix rigid <fix_rigid>`.  This means the temperature of groups of
+:doc:`fix rigid <fix_rigid>`.  This means that the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
-needed, the subtracted degrees-of-freedom can be altered using the
+needed, the subtracted degrees of freedom can be altered using the
 *extra* option of the :doc:`compute_modify <compute_modify>` command.
 
-See the :doc:`Howto thermostat <Howto_thermostat>` page for a
-discussion of different ways to compute temperature and perform
-thermostatting.
+See the :doc:`Howto thermostat <Howto_thermostat>` page for a discussion of
+different ways to compute temperature and perform thermostatting.
 
 ----------
 
@@ -119,28 +126,28 @@ Output info
 """""""""""
 
 This compute calculates a global scalar (the temperature) and a global
-vector of length 7, which can be accessed by indices 1-7.
-The first 6 elements of the vector are the KE tensor,
-and the 7-th is the cosine-shaped velocity amplitude :math:`V`,
+vector of length 7, which can be accessed by indices 1--7.
+The first six elements of the vector are the KE tensor,
+and the seventh is the cosine-shaped velocity amplitude :math:`V`,
 which can be used to calculate the reciprocal viscosity, as shown in the example.
 These values can be used by any command that uses global scalar or
 vector values from a compute as input.
 See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output options.
 
 The scalar value calculated by this compute is "intensive".  The
-first 6 elements of vector values are "extensive",
-and the 7-th element of vector values is "intensive".
+first six elements of vector values are "extensive",
+and the seventh element of vector values is "intensive".
 
-The scalar value will be in temperature :doc:`units <units>`.  The
-first 6 elements of vector values will be in energy :doc:`units <units>`.
-The 7-th element of vector value will be in velocity :doc:`units <units>`.
+The scalar value will be in temperature :doc:`units <units>`.
+The first six elements of vector values will be in energy :doc:`units <units>`.
+The seventh element of vector value will be in velocity :doc:`units <units>`.
 
 Restrictions
 """"""""""""
 
 This command is only available when LAMMPS was built with the MISC package.
-Since this compute depends on :doc:`fix accelerate/cos <fix_accelerate_cos>` which can
-only work for 3d systems, it cannot be used for 2d systems.
+Since this compute depends on :doc:`fix accelerate/cos <fix_accelerate_cos>`
+which can only work for 3d systems, it cannot be used for 2d systems.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/compute_voronoi_atom.rst b/doc/src/compute_voronoi_atom.rst
index a84590ff02..699d3f2aaa 100644
--- a/doc/src/compute_voronoi_atom.rst
+++ b/doc/src/compute_voronoi_atom.rst
@@ -6,15 +6,14 @@ compute voronoi/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID voronoi/atom keyword arg ...
 
 * ID, group-ID are documented in :doc:`compute <compute>` command
 * voronoi/atom = style name of this compute command
 * zero or more keyword/value pairs may be appended
-* keyword = *only_group* or *surface* or *radius* or *edge_histo* or *edge_threshold*
-  or *face_threshold* or *neighbors* or *peratom*
+* keyword = *only_group* or *surface* or *radius* or *edge_histo* or *edge_threshold* or *face_threshold* or *neighbors* or *peratom*
 
   .. parsed-literal::
 
@@ -80,7 +79,7 @@ In the example above, a precipitate embedded in a matrix, only atoms
 at the surface of the precipitate will have non-zero surface area, and
 only the outward facing facets of the Voronoi cells are counted (the
 hull of the precipitate). The total surface area of the precipitate
-can be obtained by running a "reduce sum" compute on c_2[3]
+can be obtained by running a "reduce sum" compute on c_2[3].
 
 If the *radius* keyword is specified with an atom style variable as
 the argument, a poly-disperse Voronoi tessellation is
@@ -149,7 +148,8 @@ with areas greater than the threshold are stored.
 
 ----------
 
-The Voronoi calculation is performed by the freely available `Voro++ package <voronoi_>`_, written by Chris Rycroft at UC Berkeley and LBL,
+The Voronoi calculation is performed by the freely available
+`Voro++ package <voronoi_>`_, written by Chris Rycroft at UC Berkeley and LBL,
 which must be installed on your system when building LAMMPS for use
 with this compute.  See instructions on obtaining and installing the
 Voro++ software in the src/VORONOI/README file.
@@ -169,29 +169,30 @@ Voro++ software in the src/VORONOI/README file.
    :doc:`pair_style <pair_style>` interactions.  The cutoff can be set
    explicitly via the :doc:`comm_modify cutoff <comm_modify>` command.  The
    Voronoi cells for atoms adjacent to empty regions will extend into
-   those regions up to the communication cutoff in x, y, or z.  In that
-   situation, an exterior face is created at the cutoff distance normal
-   to the x, y, or z direction.  For triclinic systems, the exterior face
-   is parallel to the corresponding reciprocal lattice vector.
+   those regions up to the communication cutoff in :math:`x`, :math:`y`, or
+   :math:`z`.  In that situation, an exterior face is created at the cutoff
+   distance normal to the :math:`x`, :math:`y`, or :math:`z` direction.
+   For triclinic systems, the exterior face is parallel to the corresponding
+   reciprocal lattice vector.
 
 .. note::
 
    The Voro++ package performs its calculation in 3d.  This will
    still work for a 2d LAMMPS simulation, provided all the atoms have the
-   same z coordinate. The Voronoi cell of each atom will be a columnar
-   polyhedron with constant cross-sectional area along the z direction
+   same :math:`z`-coordinate. The Voronoi cell of each atom will be a columnar
+   polyhedron with constant cross-sectional area along the :math:`z`-direction
    and two exterior faces at the top and bottom of the simulation box. If
-   the atoms do not all have the same z coordinate, then the columnar
+   the atoms do not all have the same :math:`z`-coordinate, then the columnar
    cells will be accordingly distorted. The cross-sectional area of each
-   Voronoi cell can be obtained by dividing its volume by the z extent of
-   the simulation box.  Note that you define the z extent of the
+   Voronoi cell can be obtained by dividing its volume by the :math:`z` extent
+   of the simulation box.  Note that you define the :math:`z` extent of the
    simulation box for 2d simulations when using the
    :doc:`create_box <create_box>` or :doc:`read_data <read_data>` commands.
 
 Output info
 """""""""""
 
-By default, this compute calculates a per-atom array with 2
+By default, this compute calculates a per-atom array with two
 columns. In regular dynamic tessellation mode the first column is the
 Voronoi volume, the second is the neighbor count, as described above
 (read above for the output data in case the *occupation* keyword is
@@ -204,14 +205,15 @@ If the *edge_histo* keyword is used, then this compute generates a
 global vector of length *maxedge*\ +1, containing a histogram of the
 number of edges per face.
 
-If the *neighbors* value is set to yes, then this compute calculates a
-local array with 3 columns. There is one row for each face of each
+If the *neighbors* value is set to *yes*, then this compute calculates a
+local array with three columns. There is one row for each face of each
 Voronoi cell.
 
 .. note::
 
-   Some LAMMPS commands such as the :doc:`compute reduce <compute_reduce>` command can accept either a per-atom or
-   local quantity. If this compute produces both quantities, the command
+   Some LAMMPS commands such as the :doc:`compute reduce <compute_reduce>`
+   command can accept either a per-atom or local quantity. If this compute
+   produces both quantities, the command
    may access the per-atom quantity, even if you want to access the local
    quantity.  This effect can be eliminated by using the *peratom*
    keyword to turn off the production of the per-atom quantities.  For
diff --git a/doc/src/compute_xrd.rst b/doc/src/compute_xrd.rst
index 480bee6150..10ee35496d 100644
--- a/doc/src/compute_xrd.rst
+++ b/doc/src/compute_xrd.rst
@@ -6,7 +6,7 @@ compute xrd command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    compute ID group-ID xrd lambda type1 type2 ... typeN keyword value ...
 
@@ -45,30 +45,31 @@ Examples
 Description
 """""""""""
 
-Define a computation that calculates x-ray diffraction intensity as described
+Define a computation that calculates X-ray diffraction intensity as described
 in :ref:`(Coleman) <xrd-Coleman>` on a mesh of reciprocal lattice nodes defined
 by the entire simulation domain (or manually) using a simulated radiation
-of wavelength lambda.
+of wavelength *lambda*.
 
-The x-ray diffraction intensity, I, at each reciprocal lattice point, k,
-is computed from the structure factor, F, using the equations:
+The X-ray diffraction intensity, :math:`I`, at each reciprocal lattice point,
+:math:`k`, is computed from the structure factor, :math:`F`, using the
+equations:
 
 .. math::
 
-   I =             & Lp(\theta)\frac{F^{*}F}{N} \\
-   F(\mathbf{k}) = & \sum_{j=1}^{N}f_j(\theta)exp(2\pi i \mathbf{k}\cdot \mathbf{r}_j) \\
-   Lp(\theta)    = & \frac{1+cos^{2}(2\theta)}{cos(\theta)sin^{2}(\theta)} \\
-   \frac{sin(\theta)}{\lambda} = & \frac{\left | \mathbf{k} \right |}{2}
+   I &= L_p(\theta)\frac{F^{*}F}{N} \\
+   F(\mathbf{k}) &= \sum_{j=1}^{N}f_j(\theta)exp(2\pi i \mathbf{k}\cdot \mathbf{r}_j) \\
+   L_p(\theta) &= \frac{1+\cos^2(2\theta)}{\cos(\theta)\sin^2(\theta)} \\
+   \frac{\sin(\theta)}{\lambda} &= \frac{\left\lVert\mathbf{k}\right\rVert}{2}
 
-Here, K is the location of the reciprocal lattice node, :math:`r_j` is the
-position of each atom, :math:`f_j` are atomic scattering factors, *Lp* is the
-Lorentz-polarization factor, and :math:`\theta` is the scattering angle of
-diffraction.  The Lorentz-polarization factor can be turned off using
-the optional *LP* keyword.
+Here, :math:`\mathbf{k}` is the location of the reciprocal lattice node,
+:math:`r_j` is the position of each atom, :math:`f_j` are atomic scattering
+factors, *Lp* is the Lorentz-polarization factor, and :math:`\theta` is the
+scattering angle of diffraction.  The Lorentz-polarization factor can be turned
+off using the optional *LP* keyword.
 
 Diffraction intensities are calculated on a three-dimensional mesh of
-reciprocal lattice nodes. The mesh spacing is defined either (a)
-by the entire simulation domain or (b) manually using selected values as
+reciprocal lattice nodes. The mesh spacing is defined either (a) by the entire
+simulation domain or (b) manually using selected values as
 shown in the 2D diagram below.
 
 .. image:: img/xrd_mesh.jpg
@@ -76,29 +77,29 @@ shown in the 2D diagram below.
    :align: center
 
 For a mesh defined by the simulation domain, a rectilinear grid is
-constructed with spacing *c*\ \*inv(A) along each reciprocal lattice
-axis. Where A are the vectors corresponding to the edges of the
-simulation cell. If one or two directions has non-periodic boundary
-conditions, then the spacing in these directions is defined from the
+constructed with spacing :math:`c A^{-1}` along each reciprocal lattice
+axis, where :math:`A` is a matrix containing the vectors corresponding to the
+edges of the simulation cell. If one or two directions has non-periodic
+boundary conditions, then the spacing in these directions is defined from the
 average of the (inversed) box lengths with periodic boundary conditions.
 Meshes defined by the simulation domain must contain at least one periodic
 boundary.
 
 If the *manual* flag is included, the mesh of reciprocal lattice nodes
-will defined using the *c* values for the spacing along each
+will be defined using the *c* values for the spacing along each
 reciprocal lattice axis. Note that manual mapping of the reciprocal
 space mesh is good for comparing diffraction results from multiple
-simulations; however it can reduce the likelihood that Bragg
-reflections will be satisfied unless small spacing parameters (< 0.05
-Angstrom\^(-1)) are implemented.  Meshes with manual spacing do not
-require a periodic boundary.
+simulations; however, it can reduce the likelihood that Bragg
+reflections will be satisfied unless small spacing parameters
+(:math:`< 0.05~\mathrm{\mathring{A}}^{-1}`) are implemented.
+Meshes with manual spacing do not require a periodic boundary.
 
 The limits of the reciprocal lattice mesh are determined by range of
-scattering angles explored.  The *2Theta* parameters allows the user
+scattering angles explored.  The *2Theta* parameter allows the user
 to reduce the scattering angle range to only the region of interest
 which reduces the cost of the computation.
 
-The atomic scattering factors, fj, accounts for the reduction in
+The atomic scattering factor, :math:`f_j`, accounts for the reduction in
 diffraction intensity due to Compton scattering.  Compute xrd uses
 analytical approximations of the atomic scattering factors that vary
 for each atom type (type1 type2 ... typeN) and angle of diffraction.
@@ -107,8 +108,8 @@ The analytic approximation is computed using the formula
 
 .. math::
 
-   f_j\left ( \frac{sin(\theta)}{\lambda} \right )=\sum_{i}^{4}
-   a_i exp\left ( -b_i \frac{sin^{2}(\theta)}{\lambda^{2}} \right )+c
+   f_j\left ( \frac{\sin(\theta)}{\lambda} \right )=\sum_{i=1}^{4}
+   a_i \exp\left ( -b_i \frac{\sin^{2}(\theta)}{\lambda^{2}} \right )+c
 
 Coefficients parameterized by :ref:`(Peng) <Peng>` are assigned for each
 atom type designating the chemical symbol and charge of each atom
@@ -208,7 +209,7 @@ Output info
 
 This compute calculates a global array.  The number of rows in the
 array is the number of reciprocal lattice nodes that are explored
-which by the mesh.  The global array has 2 columns.
+which by the mesh.  The global array has two columns.
 
 The first column contains the diffraction angle in the units (radians
 or degrees) provided with the *2Theta* values. The second column contains
@@ -237,7 +238,7 @@ Related commands
 Default
 """""""
 
-The option defaults are 2Theta = 1 179 (degrees), c = 1 1 1, LP = 1,
+The option defaults are *2Theta* = 1 179 (degrees), *c* = 1 1 1, *LP* = 1,
 no manual flag, no echo flag.
 
 ----------
diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst
index c743eacb2b..c8f94f7d5e 100644
--- a/doc/src/create_atoms.rst
+++ b/doc/src/create_atoms.rst
@@ -102,9 +102,9 @@ specified atom *type*, though this can be altered via the *basis*
 keyword as discussed below.  If molecules are being created, the type
 of each atom in the created molecule is specified in the file read by
 the :doc:`molecule <molecule>` command, and those values are added to
-the specified atom *type*\ .  E.g. if *type* = 2, and the file specifies
-atom types 1,2,3, then each created molecule will have atom types
-3,4,5.
+the specified atom *type* (e.g., if *type* = 2 and the file specifies
+atom types 1, 2, and 3, then each created molecule will have atom types
+3, 4, and 5).
 
 For the *box* style, the create_atoms command fills the entire
 simulation box with particles on the lattice.  If your simulation box
@@ -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
@@ -202,7 +204,7 @@ all requested *N* particles, a warning will be output.
 
 If the *region-ID* argument is specified as NULL, then the randomly
 created particles will be anywhere in the simulation box.  If a
-*region-ID* is specified, a geometric volume is filled which is both
+*region-ID* is specified, a geometric volume is filled that is both
 inside the simulation box and is also consistent with the region
 volume.  See the :doc:`region <region>` command for details.  Note
 that a region can be specified so that its "volume" is either inside
@@ -217,7 +219,7 @@ interleaving the create_atoms command with :doc:`lattice <lattice>`
 commands specifying different orientations.
 
 When this command is used, care should be taken to insure the
-resulting system does not contain particles which are highly
+resulting system does not contain particles that are highly
 overlapped.  Such overlaps will cause many interatomic potentials to
 compute huge energies and forces, leading to bad dynamics.  There are
 several strategies to avoid this problem:
@@ -289,7 +291,7 @@ and inserts all molecules at a specified orientation.
    optional keywords allowed by the :doc:`create_box <create_box>` command
    for extra bonds (angles,etc) or extra special neighbors.  This is
    because by default, the :doc:`create_box <create_box>` command sets up a
-   non-molecular system which does not allow molecules to be added.
+   non-molecular system that does not allow molecules to be added.
 
 ----------
 
@@ -306,11 +308,11 @@ The *ratio* and *subset* keywords can be used in conjunction with the
 *box* or *region* styles to limit the total number of particles
 inserted.  The lattice defines a set of *Nlatt* eligible sites for
 inserting particles, which may be limited by the *region* style or the
-*var* and *set* keywords.  For the *ratio* keyword only the specified
-fraction of them (0 <= *frac* <= 1) will be assigned particles.  For
-the *subset* keyword only the specified *Nsubset* of them will be
+*var* and *set* keywords.  For the *ratio* keyword, only the specified
+fraction of them (:math:`0 \le f \le 1`) will be assigned particles.
+For the *subset* keyword only the specified *Nsubset* of them will be
 assigned particles.  In both cases the assigned lattice sites are
-chosen randomly.  An iterative algorithm is used which insures the
+chosen randomly.  An iterative algorithm is used that insures the
 correct number of particles are inserted, in a perfectly random
 fashion.  Which lattice sites are selected will change with the number
 of processors used.
@@ -325,23 +327,23 @@ The *var* and *set* keywords can be used together to provide a
 criterion for accepting or rejecting the addition of an individual
 atom, based on its coordinates.  They apply to all styles except
 *single*.  The *name* specified for the *var* keyword is the name of
-an :doc:`equal-style variable <variable>` which should evaluate to a
-zero or non-zero value based on one or two or three variables which
-will store the x, y, or z coordinates of an atom (one variable per
+an :doc:`equal-style variable <variable>` that should evaluate to a
+zero or non-zero value based on one or two or three variables that
+will store the *x*, *y*, or *z* coordinates of an atom (one variable per
 coordinate).  If used, these other variables must be
 :doc:`internal-style variables <variable>` defined in the input
 script; their initial numeric value can be anything.  They must be
 internal-style variables, because this command resets their values
 directly.  The *set* keyword is used to identify the names of these
-other variables, one variable for the x-coordinate of a created atom,
-one for y, and one for z.
+other variables, one variable for the *x*-coordinate of a created atom,
+one for *y*, and one for *z*.
 
 .. figure:: img/sinusoid.jpg
             :figwidth: 50%
             :align: right
             :target: _images/sinusoid.jpg
 
-When an atom is created, its x,y,z coordinates become the values for
+When an atom is created, its :math:`(x,y,z)` coordinates become the values for
 any *set* variable that is defined.  The *var* variable is then
 evaluated.  If the returned value is 0.0, the atom is not created.  If
 it is non-zero, the atom is created.
@@ -351,7 +353,7 @@ create a sinusoidal surface.  Note that the surface is "rough" due to
 individual lattice points being "above" or "below" the mathematical
 expression for the sinusoidal curve.  If a finer lattice were used,
 the sinusoid would appear to be "smoother".  Also note the use of the
-"xlat" and "ylat" :doc:`thermo_style <thermo_style>` keywords which
+"xlat" and "ylat" :doc:`thermo_style <thermo_style>` keywords, which
 converts lattice spacings to distance.
 
 .. only:: html
@@ -377,7 +379,7 @@ converts lattice spacings to distance.
 
 The *rotate* keyword allows specification of the orientation
 at which molecules are inserted.  The axis of rotation is
-determined by the rotation vector (Rx,Ry,Rz) that goes through the
+determined by the rotation vector :math:`(R_x,R_y,R_z)` that goes through the
 insertion point.  The specified *theta* determines the angle of
 rotation around that axis.  Note that the direction of rotation for
 the atoms around the rotation axis is consistent with the right-hand
@@ -386,11 +388,13 @@ wrap around the axis in the direction of rotation.
 
 The *radscale* keyword only applies to the *mesh* style and adjusts the
 radius of created particles (see above), provided this is supported by
-the atom style.  Its value is a prefactor (must be > 0.0, default is
+the atom style.  Its value is a prefactor (must be :math:`>` 0.0, default is
 1.0) that is applied to the atom radius inferred from the size of the
 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
@@ -402,12 +406,12 @@ non-overlapping criterion.
 
 .. note::
 
-   Checking for overlaps is a costly O(N(N+M)) operation for inserting
-   *N* new particles into a system with *M* existing particles.  This
-   is because distances to all *M* existing particles are computed for
+   Checking for overlaps is a costly :math:`\mathcal{O}(N(N+M))` operation for
+   inserting *N* new particles into a system with *M* existing particles.
+   This is because distances to all *M* existing particles are computed for
    each new particle that is added.  Thus the intended use of this
    keyword is to add relatively small numbers of particles to systems
-   which remain at a relatively low density even after the new
+   that remain at a relatively low density even after the new
    particles are created.  Careful use of the *maxtry* keyword in
    combination with *overlap* is recommended.  See the discussion
    above about systems with overlapped particles for alternate
@@ -418,7 +422,7 @@ the number of attempts to generate valid coordinates for a single new
 particle that satisfy all requirements imposed by the *region*, *var*,
 and *overlap* keywords.  The default is 10 attempts per particle
 before the loop over the requested *N* particles advances to the next
-particle.  Note that if insertion success is unlikely (e.g. inserting
+particle.  Note that if insertion success is unlikely (e.g., inserting
 new particles into a dense system using the *overlap* keyword),
 setting the *maxtry* keyword to a large value may result in this
 command running for a long time.
@@ -443,7 +447,7 @@ Here is an example for the *random* style using these commands
 to produce a system as shown in the image with 1520 particles (out of
 2000 requested) that are moderately dense and which have no overlaps
 sufficient to prevent the LJ pair_style from running properly (because
-the overlap criterion = 1.0).  The create_atoms command ran for 0.3 s
+the overlap criterion is 1.0).  The create_atoms command ran for 0.3 s
 on a single CPU core.
 
 .. only:: html
@@ -456,9 +460,9 @@ The *units* keyword determines the meaning of the distance units used
 to specify the coordinates of the one particle created by the *single*
 style, or the overlap distance *Doverlap* by the *overlap* keyword.  A
 *box* value selects standard distance units as defined by the
-:doc:`units <units>` command, e.g. Angstroms for units = real or
-metal.  A *lattice* value means the distance units are in lattice
-spacings.
+:doc:`units <units>` command (e.g., :math:`\mathrm{\mathring{A}}` for
+units = *real* or *metal*\ .  A *lattice* value means the distance units are in
+lattice spacings.
 
 ----------
 
@@ -467,15 +471,15 @@ collection of created atoms are assigned consecutive IDs that start
 immediately following the largest atom ID existing before the
 create_atoms command was invoked.  This is done by the processor's
 communicating the number of atoms they each own, the first processor
-numbering its atoms from 1 to N1, the second processor from N1+1 to
-N2, etc.  Where N1 = number of atoms owned by the first processor, N2
-= number owned by the second processor, etc.  Thus when the same
-simulation is performed on different numbers of processors, there is
-no guarantee a particular created atom will be assigned the same ID in
-both simulations.  If molecules are being created, molecule IDs are
-assigned to created molecules in a similar fashion.
+numbering its atoms from :math:`1` to :math:`N_1`, the second processor from
+:math:`N_1+1` to :math:`N_2`, and so on, where :math:`N_1` is the number of
+atoms owned by the first processor, :math:`N_2` is the number owned by the
+second processor, and so forth.  Thus, when the same simulation is performed on
+different numbers of processors, there is no guarantee a particular created
+atom will be assigned the same ID in both simulations.  If molecules are being
+created, molecule IDs are assigned to created molecules in a similar fashion.
 
-Aside from their ID, atom type, and xyz position, other properties of
+Aside from their ID, atom type, and :math:`xyz` position, other properties of
 created atoms are set to default values, depending on which quantities
 are defined by the chosen :doc:`atom style <atom_style>`.  See the
 :doc:`atom style <atom_style>` command for more details.  See the
@@ -496,17 +500,17 @@ how to change these values.
 
 If molecules are being created, these defaults can be overridden by
 values specified in the file read by the :doc:`molecule <molecule>`
-command.  E.g. the file typically defines bonds (angles,etc) between
+command. That is, the file typically defines bonds (angles, etc.) between
 atoms in the molecule, and can optionally define charges on each atom.
 
 Note that the *sphere* atom style sets the default particle diameter to
 1.0 as well as the density.  This means the mass for the particle is not
-1.0, but is PI/6 \* diameter\^3 = 0.5236.  When using the *mesh* style,
-the particle diameter is adjusted from the size of the individual
-triangles in the triangle mesh.
+1.0, but is :math:`\frac{\pi}{6} d^3 = 0.5236`, where :math:`d` is the
+diameter.  When using the *mesh* style, the particle diameter is adjusted from
+the size of the individual triangles in the triangle mesh.
 
 Note that the *ellipsoid* atom style sets the default particle shape
-to (0.0 0.0 0.0) and the density to 1.0 which means it is a point
+to (0.0 0.0 0.0) and the density to 1.0, which means it is a point
 particle, not an ellipsoid, and has a mass of 1.0.
 
 Note that the *peri* style sets the default volume and density to 1.0
@@ -529,8 +533,9 @@ the z-direction for a 2d model.
 Related commands
 """"""""""""""""
 
-:doc:`lattice <lattice>`, :doc:`region <region>`, :doc:`create_box <create_box>`,
-:doc:`read_data <read_data>`, :doc:`read_restart <read_restart>`
+:doc:`lattice <lattice>`, :doc:`region <region>`,
+:doc:`create_box <create_box>`, :doc:`read_data <read_data>`,
+:doc:`read_restart <read_restart>`
 
 Default
 """""""
diff --git a/doc/src/create_bonds.rst b/doc/src/create_bonds.rst
index 664d870cb0..b42d55b246 100644
--- a/doc/src/create_bonds.rst
+++ b/doc/src/create_bonds.rst
@@ -10,7 +10,7 @@ Syntax
 
    create_bonds style args ... keyword value ...
 
-* style = *many* or *single/bond* or *single/angle* or *single/dihedral*
+* style = *many* or *single/bond* or *single/angle* or *single/dihedral* or *single/improper*
 
 .. parsed-literal::
 
@@ -67,20 +67,20 @@ the :doc:`bond_style <bond_style>`, :doc:`bond_coeff <bond_coeff>`,
 :doc:`dihedral_coeff <dihedral_coeff>`, :doc:`improper_style <improper_style>`,
 :doc:`improper_coeff <improper_coeff>` commands.
 
-The *many* style is useful for adding bonds to a system, e.g. between
-nearest neighbors in a lattice of atoms, without having to enumerate
+The *many* style is useful for adding bonds to a system (e.g., between
+nearest neighbors in a lattice of atoms) without having to enumerate
 all the bonds in the data file read by the :doc:`read_data <read_data>`
 command.
 
-The *single* styles are useful for adding bonds, angles, dihedrals, impropers
-to a system incrementally, then continuing a simulation.
+The *single* styles are useful for adding bonds, angles, dihedrals, and
+impropers to a system incrementally, then continuing a simulation.
 
-Note that this command does not auto-create any angle, dihedral or improper
-interactions when a bond is added.  Nor does it auto-create any bonds
-when an angle, dihedral or improper is added.  Or auto-create any angles when a
-dihedral or improper is added.  Thus the flexibility of this command is limited.
-It can be used several times to create different types of bond at
-different distances.  But it cannot typically auto-create all the
+Note that this command does not auto-create any angle, dihedral, or improper
+interactions when a bond is added, nor does it auto-create any bonds
+when an angle, dihedral, or improper is added.  It also will not auto-create
+any angles when a dihedral or improper is added.  Thus, the flexibility of this
+command is limited.  It can be used several times to create different types of
+bond at different distances, but it cannot typically auto-create all the
 bonds or angles or dihedrals or impropers that would normally be defined in a
 data file for a complex system of molecules.
 
@@ -88,36 +88,37 @@ data file for a complex system of molecules.
 
    If the system has no bonds (angles, dihedrals, impropers) to begin with,
    or if more bonds per atom are being added than currently exist, then you
-   must insure that the number of bond types and the maximum number of
-   bonds per atom are set to large enough values.  And similarly for
-   angles, dihedrals and impropers.  Otherwise an error may occur when too many
+   must ensure that the number of bond types and the maximum number of
+   bonds per atom are set to large enough values, and similarly for
+   angles, dihedrals, and impropers, otherwise an error may occur when too many
    bonds (angles, dihedrals, impropers) are added to an atom.  If the
    :doc:`read_data <read_data>` command is used to define the system, these
    parameters can be set via the "bond types" and "extra bond per atom"
    fields in the header section of the data file.  If the
    :doc:`create_box <create_box>` command is used to define the system,
-   these 2 parameters can be set via its optional "bond/types" and
-   "extra/bond/per/atom" arguments.  And similarly for angles, dihedrals and
-   impropers.  See the doc pages for these 2 commands for details.
+   these two parameters can be set via its optional *bond/types* and
+   *extra/bond/per/atom* arguments, and similarly for angles, dihedrals, and
+   impropers.  See the doc pages for these two commands for details.
 
 ----------
 
-The *many* style will create bonds between pairs of atoms I,J where I
-is in one of the two specified groups, and J is in the other.  The two
-groups can be the same, e.g. group "all".  The created bonds will be
-of bond type *btype*, where *btype* must be a value between 1 and the
+The *many* style will create bonds between pairs of atoms :math:`I,J`,
+where :math:`I` is in one of the two specified groups and :math:`J` is in the
+other.  The two groups can be the same (e.g., group "all").  The created bonds
+will be of bond type *btype*, where *btype* must be a value between 1 and the
 number of bond types defined.
 
-For a bond to be created, an I,J pair of atoms must be a distance D
-apart such that *rmin* <= D <= *rmax*\ .
+For a bond to be created, an :math:`I,J` pair of atoms must be a distance
+:math:`D` apart such that :math:`r_\text{min} \le D \le r_\text{max}`.
 
 The following settings must have been made in an input script before
 this style is used:
 
-* special_bonds weight for 1-2 interactions must be 0.0
+* special_bonds weight for 1--2 interactions must be 0.0
 * a :doc:`pair_style <pair_style>` must be defined
 * no :doc:`kspace_style <kspace_style>` defined
-* minimum :doc:`pair_style <pair_style>` cutoff + :doc:`neighbor <neighbor>` skin >= *rmax*
+* minimum :doc:`pair_style <pair_style>` cutoff + :doc:`neighbor <neighbor>`
+  skin :math:`\ge r_\text{max}`
 
 These settings are required so that a neighbor list can be created to
 search for nearby atoms.  Pairs of atoms that are already bonded
@@ -127,12 +128,12 @@ a distance that encompasses the *rmax* for new bonds to create.
 
 .. note::
 
-   If you want to create bonds between pairs of 1-3 or 1-4 atoms in
+   If you want to create bonds between pairs of 1--3 or 1--4 atoms in
    the current bond topology, then you need to use :doc:`special_bonds
    lj 0 1 1 <special_bonds>` to insure those pairs appear in the
    neighbor list.  They will not appear with the default special_bonds
-   settings which are zero for 1-2, 1-3, and 1-4 atoms.  1-3 or 1-4
-   atoms are those which are 2 hops or 3 hops apart in the bond
+   settings, which are zero for 1--2, 1--3, and 1--4 atoms.  1--3 or 1--4
+   atoms are those which are two hops or three hops apart in the bond
    topology.
 
 An additional requirement for this style is that your system must be
@@ -145,7 +146,7 @@ neighbor list requires initialization and setup of a simulation,
 similar to what a :doc:`run <run>` command would require.
 
 Note that you can change any of these settings after this command
-executes, e.g. if you wish to use long-range Coulombic interactions
+executes (e.g., if you wish to use long-range Coulombic interactions)
 via the :doc:`kspace_style <kspace_style>` command for your subsequent
 simulation.
 
@@ -158,8 +159,8 @@ between 1 and the number of bond types defined.
 The *single/angle* style creates a single angle of type *atype*
 between three atoms with IDs *aatom1*, *aatom2*, and *aatom3*\ .  The
 ordering of the atoms is the same as in the *Angles* section of a data
-file read by the :doc:`read_data <read_data>` command.  I.e. the 3 atoms are
-ordered linearly within the angle; the central atom is *aatom2*\ .
+file read by the :doc:`read_data <read_data>` command (i.e., the three atoms
+are ordered linearly within the angle; the central atom is *aatom2*).
 *Atype* must be a value between 1 and the number of angle types
 defined.
 
@@ -180,14 +181,14 @@ the number of improper types defined.
 ----------
 
 The keyword *special* controls whether an internal list of special
-bonds is created after one or more bonds, or a single angle, dihedral or
+bonds is created after one or more bonds, or a single angle, dihedral, or
 improper is added to the system.
 
 The default value is *yes*\ .  A value of *no* cannot be used
 with the *many* style.
 
 This is an expensive operation since the bond topology for the system
-must be walked to find all 1-2, 1-3, 1-4 interactions to store in an
+must be walked to find all 1--2, 1--3, and 1--4 interactions to store in an
 internal list, which is used when pairwise interactions are weighted;
 see the :doc:`special_bonds <special_bonds>` command for details.
 
@@ -204,10 +205,10 @@ bond (or angle, or dihedral, or improper) is added:
    create_bonds single/bond 5 17 386 special no
    create_bonds single/bond 4 112 183 special yes
 
-Note that you MUST insure the internal list is re-built after the last
-bond (angle, dihedral, improper) is added, before performing a simulation.
-Otherwise pairwise interactions will not be properly excluded or
-weighted.  LAMMPS does NOT check that you have done this correctly.
+Note that you **must** ensure the internal list is rebuilt after the last
+bond (angle, dihedral, improper) is added, *before* performing a simulation.
+Otherwise, pairwise interactions will not be properly excluded or
+weighted.  LAMMPS does **not** check that you have done this correctly.
 
 ----------
 
diff --git a/doc/src/create_box.rst b/doc/src/create_box.rst
index aa01be43cd..889a57605d 100644
--- a/doc/src/create_box.rst
+++ b/doc/src/create_box.rst
@@ -50,28 +50,33 @@ The argument N is the number of atom types that will be used in the
 simulation.
 
 If the region is not of style *prism*, then LAMMPS encloses the region
-(block, sphere, etc) with an axis-aligned orthogonal bounding box
+(block, sphere, etc.) with an axis-aligned orthogonal bounding box
 which becomes the simulation domain.
 
 If the region is of style *prism*, LAMMPS creates a non-orthogonal
 simulation domain shaped as a parallelepiped with triclinic symmetry.
 As defined by the :doc:`region prism <region>` command, the
-parallelepiped has its "origin" at (xlo,ylo,zlo) and is defined by 3
-edge vectors starting from the origin given by A = (xhi-xlo,0,0); B =
-(xy,yhi-ylo,0); C = (xz,yz,zhi-zlo).  *Xy,xz,yz* can be 0.0 or
+parallelepiped has its "origin" at (xlo,ylo,zlo) and is defined by three
+edge vectors starting from the origin given by
+:math:`\vec a = (x_\text{hi}-x_\text{lo},0,0)`;
+:math:`\vec b = (xy,y_\text{hi}-y_\text{lo},0)`; and
+:math:`\vec c = (xz,yz,z_\text{hi}-z_\text{lo})`.
+The parameters *xy*\ , *xz*\ , and *yz* can be 0.0 or
 positive or negative values and are called "tilt factors" because they
 are the amount of displacement applied to faces of an originally
 orthogonal box to transform it into the parallelepiped.
 
 By default, a *prism* region used with the create_box command must
-have tilt factors (xy,xz,yz) that do not skew the box more than half
-the distance of the parallel box length.  For example, if xlo = 2 and
-xhi = 12, then the x box length is 10 and the xy tilt factor must be
-between -5 and 5.  Similarly, both xz and yz must be between
--(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is not a limitation,
-since if the maximum tilt factor is 5 (as in this example), then
-configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
-geometrically equivalent.  If you wish to define a box with tilt
+have tilt factors :math:`(xy,xz,yz)` that do not skew the box more than half
+the distance of the parallel box length.  For example, if
+:math:`x_\text{lo} = 2` and :math:`x_\text{hi} = 12`, then the :math:`x`
+box length is 10 and the :math:`xy` tilt factor must be between :math:`-5` and
+:math:`5`.  Similarly, both :math:`xz` and :math:`yz` must be between
+:math:`-(x_\text{hi}-x_\text{lo})/2` and :math:`+(y_\text{hi}-y_\text{lo})/2`.
+Note that this is not a limitation, since if the maximum tilt factor is 5 (as
+in this example), then configurations with tilt :math:`= \dots, -15`,
+:math:`-5`, :math:`5`, :math:`15`, :math:`25, \dots`
+are all geometrically equivalent.  If you wish to define a box with tilt
 factors that exceed these limits, you can use the :doc:`box tilt <box>`
 command, with a setting of *large*\ ; a setting of *small* is the
 default.
@@ -81,18 +86,19 @@ geometric description of triclinic boxes, as defined by LAMMPS, and
 how to transform these parameters to and from other commonly used
 triclinic representations.
 
-When a prism region is used, the simulation domain should normally be
-periodic in the dimension that the tilt is applied to, which is given
-by the second dimension of the tilt factor (e.g. y for xy tilt).  This
-is so that pairs of atoms interacting across that boundary will have
-one of them shifted by the tilt factor.  Periodicity is set by the
-:doc:`boundary <boundary>` command.  For example, if the xy tilt factor
-is non-zero, then the y dimension should be periodic.  Similarly, the
-z dimension should be periodic if xz or yz is non-zero.  LAMMPS does
-not require this periodicity, but you may lose atoms if this is not
+When a prism region is used, the simulation domain should normally be periodic
+in the dimension that the tilt is applied to, which is given by the second
+dimension of the tilt factor (e.g., :math:`y` for :math:`xy` tilt).  This is so
+that pairs of atoms interacting across that boundary will have one of them
+shifted by the tilt factor.  Periodicity is set by the
+:doc:`boundary <boundary>` command.  For example, if the :math:`xy` tilt factor
+is non-zero, then the :math:`y` dimension should be periodic.  Similarly, the
+:math:`z` dimension should be periodic if :math:`xz` or :math:`yz` is non-zero.
+LAMMPS does not require this periodicity, but you may lose atoms if this is not
 the case.
 
-Also note that if your simulation will tilt the box, e.g. via the :doc:`fix deform <fix_deform>` command, the simulation box must be setup to
+Note that if your simulation will tilt the box (e.g., via the
+:doc:`fix deform <fix_deform>` command), the simulation box must be set up to
 be triclinic, even if the tilt factors are initially 0.0.  You can
 also change an orthogonal box to a triclinic box or vice versa by
 using the :doc:`change box <change_box>` command with its *ortho* and
@@ -103,11 +109,11 @@ using the :doc:`change box <change_box>` command with its *ortho* and
    If the system is non-periodic (in a dimension), then you should
    not make the lo/hi box dimensions (as defined in your
    :doc:`region <region>` command) radically smaller/larger than the extent
-   of the atoms you eventually plan to create, e.g. via the
-   :doc:`create_atoms <create_atoms>` command.  For example, if your atoms
-   extend from 0 to 50, you should not specify the box bounds as -10000
-   and 10000. This is because as described above, LAMMPS uses the
-   specified box size to layout the 3d grid of processors.  A huge
+   of the atoms you eventually plan to create (e.g., via the
+   :doc:`create_atoms <create_atoms>` command).  For example, if your atoms
+   extend from 0 to 50, you should not specify the box bounds as :math:`-10000`
+   and :math:`10000`. This is because as described above, LAMMPS uses the
+   specified box size to lay out the 3d grid of processors.  A huge
    (mostly empty) box will be sub-optimal for performance when using
    "fixed" boundary conditions (see the :doc:`boundary <boundary>`
    command).  When using "shrink-wrap" boundary conditions (see the
@@ -119,23 +125,25 @@ using the :doc:`change box <change_box>` command with its *ortho* and
 
 The optional keywords can be used to create a system that allows for
 bond (angle, dihedral, improper) interactions, or for molecules with
-special 1-2,1-3,1-4 neighbors to be added later.  These optional
+special 1--2, 1--3, or 1--4 neighbors to be added later.  These optional
 keywords serve the same purpose as the analogous keywords that can be
 used in a data file which are recognized by the
 :doc:`read_data <read_data>` command when it sets up a system.
 
 Note that if these keywords are not used, then the create_box command
 creates an atomic (non-molecular) simulation that does not allow bonds
-between pairs of atoms to be defined, or a :doc:`bond potential <bond_style>` to be specified, or for molecules with
+between pairs of atoms to be defined, or a
+:doc:`bond potential <bond_style>` to be specified, or for molecules with
 special neighbors to be added to the system by commands such as
 :doc:`create_atoms mol <create_atoms>`, :doc:`fix deposit <fix_deposit>`
 or :doc:`fix pour <fix_pour>`.
 
 As an example, see the examples/deposit/in.deposit.molecule script,
 which deposits molecules onto a substrate.  Initially there are no
-molecules in the system, but they are added later by the :doc:`fix deposit <fix_deposit>` command.  The create_box command in the
+molecules in the system, but they are added later by the
+:doc:`fix deposit <fix_deposit>` command.  The create_box command in the
 script uses the bond/types and extra/bond/per/atom keywords to allow
-this.  If the added molecule contained more than 1 special bond
+this.  If the added molecule contained more than one special bond
 (allowed by default), an extra/special/per/atom keyword would also
 need to be specified.
 
diff --git a/doc/src/delete_atoms.rst b/doc/src/delete_atoms.rst
index 9777f16cc9..749fc298b9 100644
--- a/doc/src/delete_atoms.rst
+++ b/doc/src/delete_atoms.rst
@@ -55,14 +55,14 @@ Examples
    delete_atoms random fraction 0.1 yes all cube 482793 bond yes
    delete_atoms random fraction 0.3 no polymer NULL 482793 bond yes
    delete_atoms random count 500 no ions NULL 482793
-   detele_atoms variable checkers
+   delete_atoms variable checkers
 
 Description
 """""""""""
 
 Delete the specified atoms.  This command can be used, for example, to
 carve out voids from a block of material or to delete created atoms
-that are too close to each other (e.g. at a grain boundary).
+that are too close to each other (e.g., at a grain boundary).
 
 For style *group*, all atoms belonging to the group are deleted.
 
@@ -78,7 +78,7 @@ first group specified and the other atom is in the second group are
 considered.  The atom that is in the first group is the one that is
 deleted.
 
-Note that it is OK for the two group IDs to be the same (e.g. group
+Note that it is OK for the two group IDs to be the same (e.g., group
 *all*\ ), or for some atoms to be members of both groups.  In these
 cases, either atom in the pair may be deleted.  Also note that if
 there are atoms which are members of both groups, the only guarantee
@@ -147,7 +147,7 @@ interactions, is one where the topology of the interactions is
 typically defined in the data file read by the :doc:`read_data
 <read_data>` command, and where the interactions themselves are
 defined with the :doc:`bond_style <bond_style>`, :doc:`angle_style
-<angle_style>`, etc commands.  If you delete atoms from such a system,
+<angle_style>`, etc. commands.  If you delete atoms from such a system,
 you must be careful not to end up with bonded interactions that are
 stored by remaining atoms but which include deleted atoms.  This will
 cause LAMMPS to generate a "missing atoms" error when the bonded
@@ -158,7 +158,7 @@ It the *bond* keyword is set to *yes* then any bond or angle or
 dihedral or improper interaction that includes a deleted atom is also
 removed from the lists of such interactions stored by non-deleted
 atoms.  Note that simply deleting interactions due to dangling bonds
-(e.g. at a surface) may result in a inaccurate or invalid model for
+(e.g., at a surface) may result in a inaccurate or invalid model for
 the remaining atoms.
 
 It the *mol* keyword is set to *yes*, then for every atom that is
@@ -169,7 +169,7 @@ part of molecules.
 
 .. note::
 
-   The molecule deletion operation in invoked after all individual
+   The molecule deletion operation is invoked after all individual
    atoms have been deleted using the rules described above for each
    style.  This means additional atoms may be deleted that are not in the
    group or region, that are not required by the overlap cutoff
@@ -182,17 +182,17 @@ Restrictions
 The *overlap* styles requires inter-processor communication to acquire
 ghost atoms and build a neighbor list.  This means that your system
 must be ready to perform a simulation before using this command (force
-fields setup, atom masses set, etc).  Since a neighbor list is used to
+fields setup, atom masses set, etc.).  Since a neighbor list is used to
 find overlapping atom pairs, it also means that you must define a
 :doc:`pair style <pair_style>` with the minimum force cutoff distance
 between any pair of atoms types (plus the :doc:`neighbor <neighbor>`
-skin) >= the specified overlap cutoff.
+skin) :math:`\ge` the specified overlap cutoff.
 
 If the :doc:`special_bonds <special_bonds>` command is used with a
-setting of 0, then a pair of bonded atoms (1-2, 1-3, or 1-4) will not
+setting of 0, then a pair of bonded atoms (1--2, 1--3, or 1--4) will not
 appear in the neighbor list, and thus will not be considered for
-deletion by the *overlap* styles.  You probably don't want to be
-deleting one atom in a bonded pair anyway.
+deletion by the *overlap* styles.  You probably do not want to
+delete one atom in a bonded pair anyway.
 
 The *bond yes* option cannot be used with molecular systems defined
 using molecule template files via the :doc:`molecule <molecule>` and
diff --git a/doc/src/delete_bonds.rst b/doc/src/delete_bonds.rst
index 5603214b2f..ac2ffb3452 100644
--- a/doc/src/delete_bonds.rst
+++ b/doc/src/delete_bonds.rst
@@ -39,8 +39,8 @@ Examples
 Description
 """""""""""
 
-Turn off (or on) molecular topology interactions, i.e. bonds, angles,
-dihedrals, impropers.  This command is useful for deleting
+Turn off (or on) molecular topology interactions (i.e., bonds, angles,
+dihedrals, and/or impropers).  This command is useful for deleting
 interactions that have been previously turned off by bond-breaking
 potentials.  It is also useful for turning off topology interactions
 between frozen or rigid atoms.  Pairwise interactions can be turned
@@ -54,15 +54,15 @@ keyword to change the behavior.
 
 Several of the styles (\ *atom*, *bond*, *angle*, *dihedral*,
 *improper*\ ) take a *type* as an argument.  The specified *type* should
-be an integer from 0 to N, where N is the number of relevant types
-(atom types, bond types, etc).  A value of 0 is only relevant for
+be an integer from 0 to :math:`N`, where :math:`N` is the number of relevant
+types (atom types, bond types, etc.).  A value of 0 is only relevant for
 style *bond*\ ; see details below.  In all cases, a wildcard asterisk
 can be used in place of or in conjunction with the *type* argument to
-specify a range of types.  This takes the form "\*" or "\*n" or "n\*" or
-"m\*n".  If N = the number of types, then an asterisk with no numeric
-values means all types from 0 to N.  A leading asterisk means all
+specify a range of types.  This takes the form "\*" or "\*n" or "m\*" or
+"m\*n".  If :math:`N` is the number of types, then an asterisk with no numeric
+values means all types from 0 to :math:`N`.  A leading asterisk means all
 types from 0 to n (inclusive).  A trailing asterisk means all types
-from n to N (inclusive).  A middle asterisk means all types from m to
+from m to N (inclusive).  A middle asterisk means all types from m to
 n (inclusive).  Note that it is fine to include a type of 0 for
 non-bond styles; it will simply be ignored.
 
@@ -79,7 +79,8 @@ must also be of the specified type.  Styles *angle*, *dihedral*, and
 
 For style *bond*, you can set the type to 0 to delete bonds that have
 been previously broken by a bond-breaking potential (which sets the
-bond type to 0 when a bond is broken); e.g. see the :doc:`bond_style quartic <bond_style>` command.
+bond type to 0 when a bond is broken); for example, see the
+:doc:`bond_style quartic <bond_style>` command.
 
 For style *stats* no interactions are turned off (or on); the status
 of all interactions in the specified group is simply reported.  This
@@ -88,19 +89,19 @@ bond-breaking potential during a previous run.
 
 The default behavior of the delete_bonds command is to turn off
 interactions by toggling their type to a negative value, but not to
-permanently remove the interaction.  E.g. a bond_type of 2 is set to
--2.  The neighbor list creation routines will not include such an
+permanently remove the interaction.  For example, a bond_type of 2 is set to
+:math:`-2.`  The neighbor list creation routines will not include such an
 interaction in their interaction lists.  The default is also to not
-alter the list of 1-2, 1-3, 1-4 neighbors computed by the
+alter the list of 1--2, 1--3, or 1--4 neighbors computed by the
 :doc:`special_bonds <special_bonds>` command and used to weight pairwise
 force and energy calculations.  This means that pairwise computations
-will proceed as if the bond (or angle, etc) were still turned on.
+will proceed as if the bond (or angle, etc.) were still turned on.
 
 Several keywords can be appended to the argument list to alter the
 default behaviors.
 
 The *any* keyword changes the requirement that all atoms in the bond
-(angle, etc) must be in the specified group in order to turn-off the
+(angle, etc) must be in the specified group in order to turn off the
 interaction.  Instead, if any of the atoms in the interaction are in
 the specified group, it will be turned off (or on if the *undo*
 keyword is used).
@@ -109,42 +110,43 @@ The *undo* keyword inverts the delete_bonds command so that the
 specified bonds, angles, etc are turned on if they are currently
 turned off.  This means a negative value is toggled to positive.  For
 example, for style *angle*, if *type* is specified as 2, then all
-angles with current type = -2, are reset to type = 2.  Note that the
-:doc:`fix shake <fix_shake>` command also sets bond and angle types
-negative, so this option should not be used on those interactions.
+angles with current type = :math:`-2` are reset to type = :math:`2`.
+Note that the :doc:`fix shake <fix_shake>` command also sets bond and angle
+types negative, so this option should not be used on those interactions.
 
 The *remove* keyword is invoked at the end of the delete_bonds
-operation.  It causes turned-off bonds (angles, etc) to be removed
+operation.  It causes turned-off bonds (angles, etc.) to be removed
 from each atom's data structure and then adjusts the global bond
-(angle, etc) counts accordingly.  Removal is a permanent change;
+(angle, etc.) counts accordingly.  Removal is a permanent change;
 removed bonds cannot be turned back on via the *undo* keyword.
-Removal does not alter the pairwise 1-2, 1-3, 1-4 weighting list.
+Removal does not alter the pairwise 1--2, 1--3, or 1--4 weighting list.
 
 The *special* keyword is invoked at the end of the delete_bonds
-operation, after (optional) removal.  It re-computes the pairwise 1-2,
-1-3, 1-4 weighting list.  The weighting list computation treats
+operation, after (optional) removal.  It re-computes the pairwise 1--2,
+1--3, 1--4 weighting list.  The weighting list computation treats
 turned-off bonds the same as turned-on.  Thus, turned-off bonds must
 be removed if you wish to change the weighting list.
 
 Note that the choice of *remove* and *special* options affects how
-1-2, 1-3, 1-4 pairwise interactions will be computed across bonds that
+1--2, 1--3, 1--4 pairwise interactions will be computed across bonds that
 have been modified by the delete_bonds command.
 
 Restrictions
 """"""""""""
 
 This command requires inter-processor communication to acquire ghost
-atoms, to coordinate the deleting of bonds, angles, etc between atoms
+atoms, to coordinate the deleting of bonds, angles, etc. between atoms
 shared by multiple processors.  This means that your system must be
 ready to perform a simulation before using this command (force fields
-setup, atom masses set, etc).  Just as would be needed to run
+setup, atom masses set, etc.).  Just as would be needed to run
 dynamics, the force field you define should define a cutoff
-(e.g. through a :doc:`pair_style <pair_style>` command) which is long
+(e.g., through a :doc:`pair_style <pair_style>` command) which is long
 enough for a processor to acquire the ghost atoms its needs to compute
-bond, angle, etc interactions.
+bond, angle, etc. interactions.
 
-If deleted bonds (angles, etc) are removed but the 1-2, 1-3, 1-4
-weighting list is not re-computed, this can cause a later :doc:`fix shake <fix_shake>` command to fail due to an atom's bonds being
+If deleted bonds (or angles, etc.) are removed but the 1--2, 1--3, and 1--4
+weighting list is not recomputed, this can cause a later
+:doc:`fix shake <fix_shake>` command to fail due to an atom's bonds being
 inconsistent with the weighting list.  This should only happen if the
 group used in the fix command includes both atoms in the bond, in
 which case you probably should be recomputing the weighting list.
diff --git a/doc/src/dielectric.rst b/doc/src/dielectric.rst
index bd4f4dff56..09bd9ef1cf 100644
--- a/doc/src/dielectric.rst
+++ b/doc/src/dielectric.rst
@@ -6,7 +6,7 @@ dielectric command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dielectric value
 
@@ -25,9 +25,9 @@ Description
 Set the dielectric constant for Coulombic interactions (pairwise and
 long-range) to this value.  The constant is unitless, since it is used
 to reduce the strength of the interactions.  The value is used in the
-denominator of the formulas for Coulombic interactions - e.g. a value
+denominator of the formulas for Coulombic interactions (e.g., a value
 of 4.0 reduces the Coulombic interactions to 25% of their default
-strength.  See the :doc:`pair_style <pair_style>` command for more
+strength).  See the :doc:`pair_style <pair_style>` command for more
 details.
 
 Restrictions
diff --git a/doc/src/dihedral_coeff.rst b/doc/src/dihedral_coeff.rst
index b60c3c3d6c..8af6b64a5f 100644
--- a/doc/src/dihedral_coeff.rst
+++ b/doc/src/dihedral_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    dihedral_coeff N args
 
-* N = dihedral type (see asterisk form below)
+* N = numeric dihedral type (see asterisk form below) or alphanumeric type label
 * args = coefficients for one or more dihedral types
 
 Examples
@@ -22,26 +22,35 @@ Examples
    dihedral_coeff * 80.0 1 3 0.5
    dihedral_coeff 2* 80.0 1 3 0.5
 
+   labelmap dihedral 1 backbone
+   dihedral_coeff backbone 80.0 1 3
+
 Description
 """""""""""
 
-Specify the dihedral force field coefficients for one or more dihedral types.
-The number and meaning of the coefficients depends on the dihedral style.
-Dihedral coefficients can also be set in the data file read by the
-:doc:`read_data <read_data>` command or in a restart file.
+Specify the dihedral force field coefficients for one or more dihedral
+types.  The number and meaning of the coefficients depends on the
+dihedral style.  Dihedral coefficients can also be set in the data file
+read by the :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple dihedral types.  This takes the
-form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of dihedral types,
-then an asterisk with no numeric values means all types from 1 to N.  A
-leading asterisk means all types from 1 to n (inclusive).  A trailing
-asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
+:math:`N` can be specified in one of two ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be
+an alphanumeric type label, which is a string defined by the
+:doc:`labelmap <labelmap>` command or in a corresponding section of a
+data file read by the :doc:`read_data <read_data>` command.
+
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple dihedral types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n".  If :math:`N` is the number of dihedral types,
+then an asterisk with no numeric values means all types from 1 to
+:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).
+A trailing asterisk means all types from n to :math:`N` (inclusive).  A
+middle asterisk means all types from m to n (inclusive).
 
 Note that using a dihedral_coeff command can override a previous setting
 for the same dihedral type.  For example, these commands set the coeffs
-for all dihedral types, then overwrite the coeffs for just dihedral type 2:
+for all dihedral types, then overwrite the coeffs for just dihedral type
+2:
 
 .. code-block:: LAMMPS
 
@@ -51,7 +60,7 @@ for all dihedral types, then overwrite the coeffs for just dihedral type 2:
 A line in a data file that specifies dihedral coefficients uses the exact
 same format as the arguments of the dihedral_coeff command in an input
 script, except that wild-card asterisks should not be used since
-coefficients for all N types must be listed in the file.  For example,
+coefficients for all :math:`N` types must be listed in the file.  For example,
 under the "Dihedral Coeffs" section of a data file, the line that
 corresponds to the first example above would be listed as
 
@@ -69,11 +78,11 @@ page for details.
    When comparing the formulas and coefficients for various LAMMPS
    dihedral styles with dihedral equations defined by other force fields,
    note that some force field implementations divide/multiply the energy
-   prefactor *K* by the multiple number of torsions that contain the J-K
-   bond in an I-J-K-L torsion.  LAMMPS does not do this, i.e. the listed
-   dihedral equation applies to each individual dihedral.  Thus you need
-   to define *K* appropriately to account for this difference if
-   necessary.
+   prefactor *K* by the multiple number of torsions that contain the
+   *J*\ --\ *K* bond in an *I*\ -\ *J*\ -\ *K*\ -\ *L* torsion.  LAMMPS does
+   not do this (i.e., the listed dihedral equation applies to each individual
+   dihedral).  Thus, you need to define *K* appropriately to account for this
+   difference, if necessary.
 
 ----------
 
diff --git a/doc/src/dihedral_style.rst b/doc/src/dihedral_style.rst
index f037d95226..4e56d1f787 100644
--- a/doc/src/dihedral_style.rst
+++ b/doc/src/dihedral_style.rst
@@ -10,7 +10,7 @@ Syntax
 
    dihedral_style style
 
-* style = *none* or *hybrid* or *charmm* or *class2* or *harmonic* or *helix* or         *multi/harmonic* or *opls*
+* style = *none* or *zero* or *hybrid* or *charmm* or *charmmfsw* or *class2* or *osine/shift/exp* or *fourier* or *harmonic* or *helix* or *multi/harmonic* or *nharmonic* or *opls* or *spherical* or *table* or *table/cut*
 
 Examples
 """"""""
@@ -51,7 +51,7 @@ to be re-specified.
    When both a dihedral and pair style is defined, the
    :doc:`special_bonds <special_bonds>` command often needs to be used to
    turn off (or weight) the pairwise interaction that would otherwise
-   exist between 4 bonded atoms.
+   exist between four bonded atoms.
 
 In the formulas listed for each dihedral style, *phi* is the torsional
 angle defined by the quadruplet of atoms.  This angle has a sign
@@ -60,11 +60,11 @@ convention as shown in this diagram:
 .. image:: JPG/dihedral_sign.jpg
    :align: center
 
-where the I,J,K,L ordering of the 4 atoms that define the dihedral
+where the :math:`I,J,K,L` ordering of the four atoms that define the dihedral
 is from left to right.
 
 This sign convention effects several of the dihedral styles listed
-below (e.g. charmm, helix) in the sense that the energy formula
+below (e.g., charmm, helix) in the sense that the energy formula
 depends on the sign of phi, which may be reflected in the value of the
 coefficients you specify.
 
@@ -73,10 +73,10 @@ coefficients you specify.
    When comparing the formulas and coefficients for various LAMMPS
    dihedral styles with dihedral equations defined by other force fields,
    note that some force field implementations divide/multiply the energy
-   prefactor *K* by the multiple number of torsions that contain the J-K
-   bond in an I-J-K-L torsion.  LAMMPS does not do this, i.e. the listed
-   dihedral equation applies to each individual dihedral.  Thus you need
-   to define *K* appropriately via the
+   prefactor *K* by the multiple number of torsions that contain the
+   *J*\ --\ *K* bond in an *I*\ --\ *J*\ --\ *K*\ --\ *L* torsion.  LAMMPS does
+   not do this (i.e., the listed dihedral equation applies to each individual
+   dihedral).  Thus, you need to define *K* appropriately via the
    :doc:`dihedral_coeff <dihedral_coeff>` command to account for this
    difference if necessary.
 
@@ -93,8 +93,9 @@ command.
 
 There are also additional accelerated pair styles included in the
 LAMMPS distribution for faster performance on CPUs, GPUs, and KNLs.
-The individual style names on the :ref:`Commands dihedral <dihedral>` page are followed by one or
-more of (g,i,k,o,t) to indicate which accelerated styles exist.
+The individual style names on the :ref:`Commands dihedral <dihedral>` page are
+followed by one or more of (g,i,k,o,t) to indicate which accelerated styles
+exist.
 
 * :doc:`none <dihedral_none>` - turn off dihedral interactions
 * :doc:`zero <dihedral_zero>` - topology but no interactions
diff --git a/doc/src/dihedral_zero.rst b/doc/src/dihedral_zero.rst
index 0f481f917d..8c741faaf3 100644
--- a/doc/src/dihedral_zero.rst
+++ b/doc/src/dihedral_zero.rst
@@ -8,7 +8,10 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   dihedral_style zero [nocoeff]
+   dihedral_style zero keyword
+
+* zero or more keywords may be appended
+* keyword = *nocoeff*
 
 Examples
 """"""""
diff --git a/doc/src/dimension.rst b/doc/src/dimension.rst
index d22d3f19fa..bade4dd061 100644
--- a/doc/src/dimension.rst
+++ b/doc/src/dimension.rst
@@ -6,7 +6,7 @@ dimension command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dimension N
 
diff --git a/doc/src/displace_atoms.rst b/doc/src/displace_atoms.rst
index 9916126dad..d9bf367ec4 100644
--- a/doc/src/displace_atoms.rst
+++ b/doc/src/displace_atoms.rst
@@ -36,7 +36,7 @@ Syntax
   .. parsed-literal::
 
        keyword = *units*
-         value = *box* or *lattice*
+         *units* value = *box* or *lattice*
 
 Examples
 """"""""
@@ -56,7 +56,7 @@ can be imposed on the system.  Or two groups of atoms can be brought
 into closer proximity.
 
 The *move* style displaces the group of atoms by the specified 3d
-displacement vector.  Any of the 3 quantities defining the vector
+displacement vector.  Any of the three quantities defining the vector
 components can be specified as an equal-style or atom-style
 :doc:`variable <variable>`.  If the value is a variable, it should be
 specified as v_name, where name is the variable name.  In this case,
@@ -78,20 +78,20 @@ doc page for more details.
 The *ramp* style displaces atoms a variable amount in one dimension
 depending on the atom's coordinate in a (possibly) different
 dimension.  For example, the second example command displaces atoms in
-the x-direction an amount between 0.0 and 5.0 distance units.  Each
-atom's displacement depends on the fractional distance its y
-coordinate is between 2.0 and 20.5.  Atoms with y-coordinates outside
+the *x*\ -direction an amount between 0.0 and 5.0 distance units.  Each
+atom's displacement depends on the fractional distance its *y*
+coordinate is between 2.0 and 20.5.  Atoms with *y*\ -coordinates outside
 those bounds will be moved the minimum (0.0) or maximum (5.0) amount.
 
 The *random* style independently moves each atom in the group by a
-random displacement, uniformly sampled from a value between -dx and
-+dx in the x dimension, and similarly for y and z.  Random numbers are
-used in such a way that the displacement of a particular atom is the
-same, regardless of how many processors are being used.
+random displacement, uniformly sampled from a value between :math:`-dx` and
+:math:`+dx` in the *x* dimension, and similarly for *y* and *z*.
+Random numbers are used in such a way that the displacement of a particular
+atom is the same, regardless of how many processors are being used.
 
 The *rotate* style rotates each atom in the group by the angle *theta*
-around a rotation axis *R* = (Rx,Ry,Rz) that goes through a point *P* =
-(Px,Py,Pz).  The direction of rotation for the atoms around the
+around a rotation axis :math:`R = (R_x,R_y,R_z)` that goes through a point
+:math:`P = (P_x,P_y,P_z)`.  The direction of rotation for the atoms around the
 rotation axis is consistent with the right-hand rule: if your
 right-hand thumb points along *R*, then your fingers wrap around the
 axis in the direction of positive theta.
@@ -104,10 +104,10 @@ atom's rotation.
 Distance units for displacements and the origin point of the *rotate*
 style are determined by the setting of *box* or *lattice* for the
 *units* keyword.  *Box* means distance units as defined by the
-:doc:`units <units>` command - e.g. Angstroms for *real* units.
-*Lattice* means distance units are in lattice spacings.  The
-:doc:`lattice <lattice>` command must have been previously used to
-define the lattice spacing.
+:doc:`units <units>` command (e.g., :math:`\mathrm{\mathring A}` for
+*real* or *metal* units). *Lattice* means distance units are in lattice
+spacings.  The :doc:`lattice <lattice>` command must have been previously used
+to define the lattice spacing.
 
 ----------
 
@@ -139,7 +139,7 @@ Restrictions
 """"""""""""
 
 For a 2d simulation, only rotations around the a vector parallel to
-the z-axis are allowed.
+the :math:`z`-axis are allowed.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index fb291a2bc3..21b82de4f0 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -55,24 +55,24 @@ dump command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID style N file args
 
 * ID = user-assigned name for the dump
 * group-ID = ID of the group of atoms to be dumped
-* style = *atom* or *atom/gz* or *atom/zstd or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml*
-* N = dump every this many timesteps
+* style = *atom* or *atom/adios* or *atom/gz* or *atom/zstd* or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *custom/adios* or *dcd* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml*
+* N = dump on timesteps which are multiples of N
 * file = name of file to write dump info to
 * args = list of arguments for a particular style
 
   .. parsed-literal::
 
        *atom* args = none
+       *atom/adios* args = none,  discussed on :doc:`dump atom/adios <dump_adios>` page
        *atom/gz* args = none
        *atom/zstd* args = none
        *atom/mpiio* args = none
-       *atom/adios* args = none,  discussed on :doc:`dump atom/adios <dump_adios>` page
        *cfg* args = same as *custom* args, see below
        *cfg/gz* args = same as *custom* args, see below
        *cfg/zstd* args = same as *custom* args, see below
@@ -96,7 +96,7 @@ Syntax
        *xyz/mpiio* args = none
        *yaml* args = same as *custom* args, see below
 
-* *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *netcdf* or *netcdf/mpiio* or *yaml* args = list of atom attributes
+* *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *netcdf* or *netcdf/mpiio* or *yaml* args = list of atom attributes
 
   .. parsed-literal::
 
@@ -176,20 +176,20 @@ Examples
 Description
 """""""""""
 
-Dump a snapshot of atom quantities to one or more files every N
-timesteps in one of several styles.  The *image* and *movie* styles are
-the exception: the *image* style renders a JPG, PNG, or PPM image file
-of the atom configuration every N timesteps while the *movie* style
-combines and compresses them into a movie file; both are discussed in
-detail on the :doc:`dump image <dump_image>` page.  The timesteps on
-which dump output is written can also be controlled by a variable.
-See the :doc:`dump_modify every <dump_modify>` command.
+Dump a snapshot of atom quantities to one or more files once every
+:math:`N` timesteps in one of several styles.  The *image* and *movie*
+styles are the exception: the *image* style renders a JPG, PNG, or PPM
+image file of the atom configuration every :math:`N` timesteps while
+the *movie* style combines and compresses them into a movie file; both
+are discussed in detail on the :doc:`dump image <dump_image>` page.
+The timesteps on which dump output is written can also be controlled
+by a variable.  See the :doc:`dump_modify every <dump_modify>`
+command.
 
 Only information for atoms in the specified group is dumped.  The
 :doc:`dump_modify thresh and region and refresh <dump_modify>` commands
 can also alter what atoms are included.  Not all styles support
-these options; see details on the :doc:`dump_modify <dump_modify>` doc
-page.
+these options; see details on the :doc:`dump_modify <dump_modify>` doc page.
 
 As described below, the filename determines the kind of output (text
 or binary or gzipped, one big file or one per timestep, one big file
@@ -226,28 +226,27 @@ The *atom/gz*, *cfg/gz*, *custom/gz*, *local/gz*, and *xyz/gz* styles
 are identical in command syntax to the corresponding styles without
 "gz", however, they generate compressed files using the zlib
 library. Thus the filename suffix ".gz" is mandatory. This is an
-alternative approach to writing compressed files via a pipe, as done
-by the regular dump styles, which may be required on clusters where
-the interface to the high-speed network disallows using the fork()
-library call (which is needed for a pipe).  For the remainder of this
-page, you should thus consider the *atom* and *atom/gz* styles
-(etc) to be inter-changeable, with the exception of the required
-filename suffix.
+alternative approach to writing compressed files via a pipe, as done by
+the regular dump styles, which may be required on clusters where the
+interface to the high-speed network disallows using the fork() library
+call (which is needed for a pipe).  For the remainder of this page, you
+should thus consider the *atom* and *atom/gz* styles (etc.) to be
+inter-changeable, with the exception of the required filename suffix.
 
-Similarly, the *atom/zstd*, *cfg/zstd*, *custom/zstd*, *local/zstd*,
-and *xyz/zstd* styles are identical to the gz styles, but use the Zstd
+Similarly, the *atom/zstd*, *cfg/zstd*, *custom/zstd*, *local/zstd*, and
+*xyz/zstd* styles are identical to the gz styles, but use the Zstd
 compression library instead and require the ".zst" suffix. See the
-:doc:`dump_modify <dump_modify>` page for details on how to control
-the compression level in both variants.
+:doc:`dump_modify <dump_modify>` page for details on how to control the
+compression level in both variants.
 
 As explained below, the *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and
-*xyz/mpiio* styles are identical in command syntax and in the format
-of the dump files they create, to the corresponding styles without
-"mpiio", except the single dump file they produce is written in
-parallel via the MPI-IO library.  For the remainder of this page,
-you should thus consider the *atom* and *atom/mpiio* styles (etc) to
-be inter-changeable.  The one exception is how the filename is
-specified for the MPI-IO styles, as explained below.
+*xyz/mpiio* styles are identical in command syntax and in the format of
+the dump files they create, to the corresponding styles without "mpiio",
+except the single dump file they produce is written in parallel via the
+MPI-IO library.  For the remainder of this page, you should thus
+consider the *atom* and *atom/mpiio* styles (etc.) to be
+inter-changeable.  The one exception is how the filename is specified
+for the MPI-IO styles, as explained below.
 
 .. warning::
 
@@ -285,16 +284,16 @@ For an orthogonal simulation box this information is formatted as:
    zlo zhi
 
 where xlo,xhi are the maximum extents of the simulation box in the
-x-dimension, and similarly for y and z.  The "xx yy zz" represent 6
-characters that encode the style of boundary for each of the 6
-simulation box boundaries (xlo,xhi and ylo,yhi and zlo,zhi).  Each of
-the 6 characters is either p = periodic, f = fixed, s = shrink wrap,
-or m = shrink wrapped with a minimum value.  See the
+:math:`x`-dimension, and similarly for :math:`y` and :math:`z`.  The
+"xx yy zz" terms are six characters that encode the style of boundary for each
+of the six simulation box boundaries (xlo,xhi; ylo,yhi; and zlo,zhi).  Each of
+the six characters is one of *p* (periodic), *f* (fixed), *s* (shrink wrap),
+or *m* (shrink wrapped with a minimum value).  See the
 :doc:`boundary <boundary>` command for details.
 
 For triclinic simulation boxes (non-orthogonal), an orthogonal
 bounding box which encloses the triclinic simulation box is output,
-along with the 3 tilt factors (xy, xz, yz) of the triclinic box,
+along with the three tilt factors (*xy*, *xz*, *yz*) of the triclinic box,
 formatted as follows:
 
 .. parsed-literal::
@@ -305,15 +304,15 @@ formatted as follows:
    zlo_bound zhi_bound yz
 
 The presence of the text "xy xz yz" in the ITEM line indicates that
-the 3 tilt factors will be included on each of the 3 following lines.
+the three tilt factors will be included on each of the three following lines.
 This bounding box is convenient for many visualization programs.  The
-meaning of the 6 character flags for "xx yy zz" is the same as above.
+meaning of the six character flags for "xx yy zz" is the same as above.
 
 Note that the first two numbers on each line are now xlo_bound instead
-of xlo, etc, since they represent a bounding box.  See the :doc:`Howto
+of xlo, etc. because they represent a bounding box.  See the :doc:`Howto
 triclinic <Howto_triclinic>` page for a geometric description of
-triclinic boxes, as defined by LAMMPS, simple formulas for how the 6
-bounding box extents (xlo_bound,xhi_bound,etc) are calculated from the
+triclinic boxes, as defined by LAMMPS, simple formulas for how the six
+bounding box extents (xlo_bound, xhi_bound, etc.) are calculated from the
 triclinic parameters, and how to transform those parameters to and
 from other commonly used triclinic representations.
 
@@ -324,8 +323,8 @@ attributes you specify in the dump command for the *custom* style.
 
 For style *atom*, atom coordinates are written to the file, along with
 the atom ID and atom type.  By default, atom coords are written in a
-scaled format (from 0 to 1).  I.e. an x value of 0.25 means the atom
-is at a location 1/4 of the distance from xlo to xhi of the box
+scaled format (from 0 to 1).  That is, an :math:`x` value of 0.25 means the
+atom is at a location 1/4 of the distance from *xlo* to *xhi* of the box
 boundaries.  The format can be changed to unscaled coords via the
 :doc:`dump_modify <dump_modify>` settings.  Image flags can also be
 added for each atom via dump_modify.
@@ -333,8 +332,8 @@ added for each atom via dump_modify.
 Style *custom* allows you to specify a list of atom attributes to be
 written to the dump file for each atom.  Possible attributes are
 listed above and will appear in the order specified.  You cannot
-specify a quantity that is not defined for a particular simulation -
-such as *q* for atom style *bond*, since that atom style does not
+specify a quantity that is not defined for a particular simulation---such as
+*q* for atom style *bond*, since that atom style does not
 assign charges.  Dumps occur at the very end of a timestep, so atom
 attributes will include effects due to fixes that are applied during
 the timestep.  An explanation of the possible dump custom attributes
@@ -344,11 +343,11 @@ For style *local*, local output generated by :doc:`computes <compute>`
 and :doc:`fixes <fix>` is used to generate lines of output that is
 written to the dump file.  This local data is typically calculated by
 each processor based on the atoms it owns, but there may be zero or
-more entities per atom, e.g. a list of bond distances.  An explanation
+more entities per atom (e.g., a list of bond distances).  An explanation
 of the possible dump local attributes is given below.  Note that by
 using input from the :doc:`compute property/local
 <compute_property_local>` command with dump local, it is possible to
-generate information on bonds, angles, etc that can be cut and pasted
+generate information on bonds, angles, etc. that can be cut and pasted
 directly into a data file read by the :doc:`read_data <read_data>`
 command.
 
@@ -408,16 +407,17 @@ The *xyz* style writes XYZ files, which is a simple text-based
 coordinate format that many codes can read. Specifically it has
 a line with the number of atoms, then a comment line that is
 usually ignored followed by one line per atom with the atom type
-and the x-, y-, and z-coordinate of that atom. You can use the
-:doc:`dump_modify element <dump_modify>` option to change the output
-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.
+and the :math:`x`-, :math:`y`-, and :math:`z`-coordinate of that atom.
+You can use the :doc:`dump_modify element <dump_modify>` option to change the
+output 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
-written as a YAML "document" (i.e. starts with "---" and ends with
+written as a YAML "document" (i.e., starts with "---" and ends with
 "...").  The style supports writing one file per timestep through the
 "\*" wildcard but not multi-processor outputs with the "%" token in the
 filename.  In addition to per-atom data, :doc:`thermo <thermo>` data can
@@ -434,13 +434,13 @@ Below is an example for a YAML format dump created by the following commands.
    dump_modify out time yes units yes thermo yes format 1 %5d format "% 10.6e"
 
 The tags "time", "units", and "thermo" are optional and enabled by the
-dump_modify command. The list under the "box" tag has 3 lines for
-orthogonal boxes and 4 lines with triclinic boxes, where the first 3 are
-the box boundaries and the 4th the three tilt factors (xy, xz, yz).  The
-"thermo" data follows the format of the *yaml* thermo style.  The
-"keywords" tag lists the per-atom properties contained in the "data"
-columns, which contain a list with one line per atom.  The keywords may
-be renamed using the dump_modify command same as for the *custom* dump
+dump_modify command. The list under the "box" tag has three lines for
+orthogonal boxes and four lines for triclinic boxes, where the first three are
+the box boundaries and the fourth the three tilt factors (:math:`xy`,
+:math:`xz`, :math:`yz`).  The "thermo" data follows the format of the *yaml*
+thermo style.  The "keywords" tag lists the per-atom properties contained in
+the "data" columns, which contain a list with one line per atom.  The keywords
+may be renamed using the dump_modify command same as for the *custom* dump
 style.
 
 .. code-block:: yaml
@@ -485,21 +485,29 @@ popular molecular viewing program.
 
 ----------
 
-Dumps are performed on timesteps that are a multiple of N (including
-timestep 0) and on the last timestep of a minimization if the
-minimization converges.  Note that this means a dump will not be
+Dumps are performed on timesteps that are a multiple of :math:`N`
+(including timestep 0) and on the last timestep of a minimization if
+the minimization converges.  Note that this means a dump will not be
 performed on the initial timestep after the dump command is invoked,
-if the current timestep is not a multiple of N.  This behavior can be
-changed via the :doc:`dump_modify first <dump_modify>` command, which
-can also be useful if the dump command is invoked after a minimization
-ended on an arbitrary timestep.  N can be changed between runs by
-using the :doc:`dump_modify every <dump_modify>` command (not allowed
-for *dcd* style).  The :doc:`dump_modify every <dump_modify>` command
-also allows a variable to be used to determine the sequence of
-timesteps on which dump files are written.  In this mode a dump on the
-first timestep of a run will also not be written unless the
+if the current timestep is not a multiple of :math:`N`.  This behavior
+can be changed via the :doc:`dump_modify first <dump_modify>` command,
+which can also be useful if the dump command is invoked after a
+minimization ended on an arbitrary timestep.
+
+The value of :math:`N` can be changed between runs by using the
+:doc:`dump_modify every <dump_modify>` command (not allowed for *dcd*
+style).  The :doc:`dump_modify every <dump_modify>` command also
+allows a variable to be used to determine the sequence of timesteps on
+which dump files are written.  In this mode a dump on the first
+timestep of a run will also not be written unless the
 :doc:`dump_modify first <dump_modify>` command is used.
 
+If you instead want to dump snapshots based on simulation time (in
+time units of the :doc:`units` command), the :doc:`dump_modify
+every/time <dump_modify>` command can be used.  This can be useful
+when the timestep size varies during a simulation run, e.g. by use of
+the :doc:`fix dt/reset <fix_dt_reset>` command.
+
 The specified filename determines how the dump file(s) is written.
 The default is to write one large text file, which is opened when the
 dump command is invoked and closed when an :doc:`undump <undump>`
@@ -513,19 +521,19 @@ For example, tmp.dump.\* becomes tmp.dump.0, tmp.dump.10000,
 tmp.dump.20000, etc.  This option is not available for the *dcd* and
 *xtc* styles.  Note that the :doc:`dump_modify pad <dump_modify>`
 command can be used to insure all timestep numbers are the same length
-(e.g. 00010), which can make it easier to read a series of dump files
+(e.g., 00010), which can make it easier to read a series of dump files
 in order with some post-processing tools.
 
 If a "%" character appears in the filename, then each of P processors
 writes a portion of the dump file, and the "%" character is replaced
-with the processor ID from 0 to P-1.  For example, tmp.dump.% becomes
-tmp.dump.0, tmp.dump.1, ... tmp.dump.P-1, etc.  This creates smaller
-files and can be a fast mode of output on parallel machines that support
-parallel I/O for output. This option is **not** available for the *dcd*,
-*xtc*, *xyz*, and *yaml* styles.
+with the processor ID from :math:`0` to :math:`P-1`.  For example, tmp.dump.%
+becomes tmp.dump.0, tmp.dump.1, ... tmp.dump.:math:`P-1`, etc.  This creates
+smaller files and can be a fast mode of output on parallel machines that
+support parallel I/O for output. This option is **not** available for the
+*dcd*, *xtc*, *xyz*, and *yaml* styles.
 
-By default, P = the number of processors meaning one file per
-processor, but P can be set to a smaller value via the *nfile* or
+By default, :math:`P` is the the number of processors, meaning one file per
+processor, but :math:`P` can be set to a smaller value via the *nfile* or
 *fileper* keywords of the :doc:`dump_modify <dump_modify>` command.
 These options can be the most efficient way of writing out dump files
 when running on large numbers of processors.
@@ -537,22 +545,21 @@ For the *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and *xyz/mpiio*
 styles, a single dump file is written in parallel via the MPI-IO
 library, which is part of the MPI standard for versions 2.0 and above.
 Using MPI-IO requires two steps.  First, build LAMMPS with its MPIIO
-package installed, e.g.
+package installed, viz.,
 
 .. code-block:: bash
 
    make yes-mpiio    # installs the MPIIO package
    make mpi          # build LAMMPS for your platform
 
-Second, use a dump filename which contains ".mpiio".  Note that it
-does not have to end in ".mpiio", just contain those characters.
-Unlike MPI-IO restart files, which must be both written and read using
-MPI-IO, the dump files produced by these MPI-IO styles are identical
-in format to the files produced by their non-MPI-IO style
-counterparts.  This means you can write a dump file using MPI-IO and
-use the :doc:`read_dump <read_dump>` command or perform other
-post-processing, just as if the dump file was not written using
-MPI-IO.
+Second, use a dump filename which contains ".mpiio".  Note that it does
+not have to end in ".mpiio", just contain those characters.  Unlike
+MPI-IO restart files, which must be both written and read using MPI-IO,
+the dump files produced by these MPI-IO styles are identical in format
+to the files produced by their non-MPI-IO style counterparts.  This
+means you can write a dump file using MPI-IO and use the :doc:`read_dump
+<read_dump>` command or perform other post-processing, just as if the
+dump file was not written using MPI-IO.
 
 .. warning::
 
@@ -561,43 +568,45 @@ MPI-IO.
 
 Note that MPI-IO dump files are one large file which all processors
 write to.  You thus cannot use the "%" wildcard character described
-above in the filename since that specifies generation of multiple
-files.  You can use the ".bin" or ".lammpsbin" suffix described below in an MPI-IO
-dump file; again this file will be written in parallel and have the
-same binary format as if it were written without MPI-IO.
+above in the filename since that specifies generation of multiple files.
+You can use the ".bin" or ".lammpsbin" suffix described below in an
+MPI-IO dump file; again this file will be written in parallel and have
+the same binary format as if it were written without MPI-IO.
 
-If the filename ends with ".bin" or ".lammpsbin", the dump file (or files, if "\*" or
-"%" is also used) is written in binary format.  A binary dump file
-will be about the same size as a text version, but will typically
-write out much faster.  Of course, when post-processing, you will need
-to convert it back to text format (see the :ref:`binary2txt tool <binary>`) or write your own code to read the binary
-file.  The format of the binary file can be understood by looking at
-the tools/binary2txt.cpp file.  This option is only available for the
-*atom* and *custom* styles.
+If the filename ends with ".bin" or ".lammpsbin", the dump file (or
+files, if "\*" or "%" is also used) is written in binary format.  A
+binary dump file will be about the same size as a text version, but will
+typically write out much faster.  Of course, when post-processing, you
+will need to convert it back to text format (see the :ref:`binary2txt
+tool <binary>`) or write your own code to read the binary file.  The
+format of the binary file can be understood by looking at the
+:file:`tools/binary2txt.cpp` file.  This option is only available for
+the *atom* and *custom* styles.
 
 If the filename ends with ".gz", the dump file (or files, if "\*" or "%"
-is also used) is written in gzipped format.  A gzipped dump file will
-be about 3x smaller than the text version, but will also take longer
-to write.  This option is not available for the *dcd* and *xtc*
+is also used) is written in gzipped format.  A gzipped dump file will be
+about :math:`3\times` smaller than the text version, but will also take
+longer to write.  This option is not available for the *dcd* and *xtc*
 styles.
 
 ----------
 
 Note that in the discussion which follows, for styles which can
-reference values from a compute or fix or custom atom property, like
-the *custom*\ , *cfg*\ , or *local* styles, the bracketed index I can
-be specified using a wildcard asterisk with the index to effectively
-specify multiple values.  This takes the form "\*" or "\*n" or "n\*"
-or "m\*n".  If N = the number of columns in the array, then an
-asterisk with no numeric values means all column indices from 1 to N.
-A leading asterisk means all indices from 1 to n (inclusive).  A
-trailing asterisk means all indices from n to N (inclusive).  A middle
-asterisk means all indices from m to n (inclusive).
+reference values from a compute or fix or custom atom property, like the
+*custom*\ , *cfg*\ , or *local* styles, the bracketed index :math:`i`
+can be specified using a wildcard asterisk with the index to effectively
+specify multiple values.  This takes the form "\*" or "\*n" or "m\*" or
+"m\*n".  If :math:`N` is the number of columns in the array, then an
+asterisk with no numeric values means all column indices from 1 to
+:math:`N`.  A leading asterisk means all indices from 1 to n
+(inclusive).  A trailing asterisk means all indices from m to :math:`N`
+(inclusive).  A middle asterisk 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 dump commands are
+had been listed one by one.  For example, these two dump commands are
 equivalent, since the :doc:`compute stress/atom <compute_stress_atom>`
-command creates a per-atom array with 6 columns:
+command creates a per-atom array with six columns:
 
 .. code-block:: LAMMPS
 
@@ -612,13 +621,12 @@ This section explains the local attributes that can be specified as
 part of the *local* style.
 
 The *index* attribute can be used to generate an index number from 1
-to N for each line written into the dump file, where N is the total
-number of local datums from all processors, or lines of output that
+to :math:`N` for each line written into the dump file, where :math:`N` is the
+total number of local datums from all processors, or lines of output that
 will appear in the snapshot.  Note that because data from different
 processors depend on what atoms they currently own, and atoms migrate
 between processor, there is no guarantee that the same index will be
-used for the same info (e.g. a particular bond) in successive
-snapshots.
+used for the same info (e.g., a particular bond) in successive snapshots.
 
 The *c_ID* and *c_ID[I]* attributes allow local vectors or arrays
 calculated by a :doc:`compute <compute>` to be output.  The ID in the
@@ -635,10 +643,10 @@ custom <thermo_style>` command, and per-atom quantities can be output
 by the dump custom command.
 
 If *c_ID* is used as a attribute, then the local vector calculated by
-the compute is printed.  If *c_ID[I]* is used, then I must be in the
-range from 1-M, which will print the Ith column of the local array
-with M columns calculated by the compute.  See the discussion above
-for how I can be specified with a wildcard asterisk to effectively
+the compute is printed.  If *c_ID[i]* is used, then :math:`i` must be in the
+range from :math:`1-M`, which will print the Ith column of the local array
+with :math:`M` columns calculated by the compute.  See the discussion above
+for how :math:`i` can be specified with a wildcard asterisk to effectively
 specify multiple values.
 
 The *f_ID* and *f_ID[I]* attributes allow local vectors or arrays
@@ -647,11 +655,11 @@ should be replaced by the actual ID of the fix that has been defined
 previously in the input script.
 
 If *f_ID* is used as a attribute, then the local vector calculated by
-the fix is printed.  If *f_ID[I]* is used, then I must be in the
-range from 1-M, which will print the Ith column of the local with M
-columns calculated by the fix.  See the discussion above for how I can
-be specified with a wildcard asterisk to effectively specify multiple
-values.
+the fix is printed.  If *f_ID[i]* is used, then :math:`i` must be in the
+range :math:`1`--:math:`M`, which will print the :math:`i`\ th column of the
+local with :math:`M` columns calculated by the fix.  See the discussion above
+for how :math:`i` can be specified with a wildcard asterisk to effectively
+specify multiple values.
 
 Here is an example of how to dump bond info for a system, including
 the distance and energy of each bond:
@@ -672,49 +680,51 @@ The *id*, *mol*, *proc*, *procp1*, *type*, *element*, *mass*, *vx*,
 
 *Id* is the atom ID.  *Mol* is the molecule ID, included in the data
 file for molecular systems.  *Proc* is the ID of the processor (0 to
-Nprocs-1) that currently owns the atom.  *Procp1* is the proc ID+1,
-which can be convenient in place of a *type* attribute (1 to Ntypes)
-for coloring atoms in a visualization program.  *Type* is the atom
-type (1 to Ntypes).  *Element* is typically the chemical name of an
-element, which you must assign to each type via the :doc:`dump_modify
-element <dump_modify>` command.  More generally, it can be any string
-you wish to associated with an atom type.  *Mass* is the atom mass.
-*Vx*, *vy*, *vz*, *fx*, *fy*, *fz*, and *q* are components of atom
-velocity and force and atomic charge.
+:math:`N_\text{procs}-1`) that currently owns the atom.  *Procp1* is the
+proc ID+1, which can be convenient in place of a *type* attribute (1 to
+:math:`N_\text{types}`) for coloring atoms in a visualization program.
+*Type* is the atom type (1 to :math:`N_\text{types}`).  *Element* is
+typically the chemical name of an element, which you must assign to each
+type via the :doc:`dump_modify element <dump_modify>` command.  More
+generally, it can be any string you wish to associated with an atom
+type.  *Mass* is the atom mass. The quantities *vx*, *vy*, *vz*, *fx*,
+*fy*, *fz*, and *q* are components of atom velocity and force and atomic
+charge.
 
 There are several options for outputting atom coordinates.  The *x*,
-*y*, *z* attributes write atom coordinates "unscaled", in the
-appropriate distance :doc:`units <units>` (Angstroms, sigma, etc).  Use
-*xs*, *ys*, *zs* if you want the coordinates "scaled" to the box size,
-so that each value is 0.0 to 1.0.  If the simulation box is triclinic
-(tilted), then all atom coords will still be between 0.0 and 1.0.
-I.e. actual unscaled (x,y,z) = xs\*A + ys\*B + zs\*C, where (A,B,C) are
-the non-orthogonal vectors of the simulation box edges, as discussed
-on the :doc:`Howto triclinic <Howto_triclinic>` page.
+*y*, and *z* attributes write atom coordinates "unscaled", in the
+appropriate distance :doc:`units <units>` (:math:`\mathrm{\mathring A}`,
+:math:`\sigma`, etc.).  Use *xs*, *ys*, and *zs* if you want the
+coordinates "scaled" to the box size so that each value is 0.0 to 1.0.
+If the simulation box is triclinic (tilted), then all atom coords will
+still be between 0.0 and 1.0.  The actual unscaled :math:`(x,y,z)`
+coordinate is :math:`x_s a + y_s b + z_s c`, where :math:`(a,b,c)` are
+the non-orthogonal vectors of the simulation box edges, as discussed on
+the :doc:`Howto triclinic <Howto_triclinic>` page.
 
-Use *xu*, *yu*, *zu* if you want the coordinates "unwrapped" by the
-image flags for each atom.  Unwrapped means that if the atom has
-passed through a periodic boundary one or more times, the value is
-printed for what the coordinate would be if it had not been wrapped
-back into the periodic box.  Note that using *xu*, *yu*, *zu* means
-that the coordinate values may be far outside the box bounds printed
-with the snapshot.  Using *xsu*, *ysu*, *zsu* is similar to using
-*xu*, *yu*, *zu*, except that the unwrapped coordinates are scaled by
-the box size. Atoms that have passed through a periodic boundary will
-have the corresponding coordinate increased or decreased by 1.0.
+Use *xu*, *yu*, and *zu* if you want the coordinates "unwrapped" by the
+image flags for each atom.  Unwrapped means that if the atom has passed
+through a periodic boundary one or more times, the value is printed for
+what the coordinate would be if it had not been wrapped back into the
+periodic box.  Note that using *xu*, *yu*, and *zu* means that the
+coordinate values may be far outside the box bounds printed with the
+snapshot.  Using *xsu*, *ysu*, and *zsu* is similar to using *xu*, *yu*,
+and *zu*, except that the unwrapped coordinates are scaled by the box
+size. Atoms that have passed through a periodic boundary will have the
+corresponding coordinate increased or decreased by 1.0.
 
-The image flags can be printed directly using the *ix*, *iy*, *iz*
+The image flags can be printed directly using the *ix*, *iy*, and *iz*
 attributes.  For periodic dimensions, they specify which image of the
 simulation box the atom is considered to be in.  An image of 0 means
 it is inside the box as defined.  A value of 2 means add 2 box lengths
-to get the true value.  A value of -1 means subtract 1 box length to
+to get the true value.  A value of :math:`-1` means subtract 1 box length to
 get the true value.  LAMMPS updates these flags as atoms cross
 periodic boundaries during the simulation.
 
-The *mux*, *muy*, *muz* attributes are specific to dipolar systems
+The *mux*, *muy*, and *muz* attributes are specific to dipolar systems
 defined with an atom style of *dipole*\ .  They give the orientation of
-the atom's point dipole moment.  The *mu* attribute gives the
-magnitude of the atom's dipole moment.
+the atom's point dipole moment.  The *mu* attribute gives the magnitude
+of the atom's dipole moment.
 
 The *radius* and *diameter* attributes are specific to spherical
 particles that have a finite size, such as those defined with an atom
@@ -722,23 +732,23 @@ style of *sphere*\ .
 
 The *omegax*, *omegay*, and *omegaz* attributes are specific to
 finite-size spherical particles that have an angular velocity.  Only
-certain atom styles, such as *sphere* define this quantity.
+certain atom styles, such as *sphere*, define this quantity.
 
 The *angmomx*, *angmomy*, and *angmomz* attributes are specific to
 finite-size aspherical particles that have an angular momentum.  Only
 the *ellipsoid* atom style defines this quantity.
 
-The *tqx*, *tqy*, *tqz* attributes are for finite-size particles that
-can sustain a rotational torque due to interactions with other
+The *tqx*, *tqy*, and *tqz* attributes are for finite-size particles
+that can sustain a rotational torque due to interactions with other
 particles.
 
 The *c_ID* and *c_ID[I]* attributes allow per-atom vectors or arrays
 calculated by a :doc:`compute <compute>` to be output.  The ID in the
 attribute should be replaced by the actual ID of the compute that has
-been defined previously in the input script.  See the
-:doc:`compute <compute>` command for details.  There are computes for
-calculating the per-atom energy, stress, centro-symmetry parameter,
-and coordination number of individual atoms.
+been defined previously in the input script.  See the :doc:`compute
+<compute>` command for details.  There are computes for calculating the
+per-atom energy, stress, centro-symmetry parameter, and coordination
+number of individual atoms.
 
 Note that computes which calculate global or local quantities, as
 opposed to per-atom quantities, cannot be output in a dump custom
@@ -746,40 +756,39 @@ command.  Instead, global quantities can be output by the
 :doc:`thermo_style custom <thermo_style>` command, and local quantities
 can be output by the dump local command.
 
-If *c_ID* is used as a attribute, then the per-atom vector calculated
-by the compute is printed.  If *c_ID[I]* is used, then I must be in
-the range from 1-M, which will print the Ith column of the per-atom
-array with M columns calculated by the compute.  See the discussion
-above for how I can be specified with a wildcard asterisk to
-effectively specify multiple values.
+If *c_ID* is used as a attribute, then the per-atom vector calculated by
+the compute is printed.  If *c_ID[i]* is used, then :math:`i` must be in
+the range from 1 to :math:`M`, which will print the :math:`i`\ th column
+of the per-atom array with :math:`M` columns calculated by the compute.
+See the discussion above for how :math:`i` can be specified with a
+wildcard asterisk to effectively specify multiple values.
 
 The *f_ID* and *f_ID[I]* attributes allow vector or array per-atom
-quantities calculated by a :doc:`fix <fix>` to be output.  The ID in
-the attribute should be replaced by the actual ID of the fix that has
-been defined previously in the input script.  The :doc:`fix ave/atom
+quantities calculated by a :doc:`fix <fix>` to be output.  The ID in the
+attribute should be replaced by the actual ID of the fix that has been
+defined previously in the input script.  The :doc:`fix ave/atom
 <fix_ave_atom>` command is one that calculates per-atom quantities.
 Since it can time-average per-atom quantities produced by any
-:doc:`compute <compute>`, :doc:`fix <fix>`, or atom-style
-:doc:`variable <variable>`, this allows those time-averaged results to
-be written to a dump file.
+:doc:`compute <compute>`, :doc:`fix <fix>`, or atom-style :doc:`variable
+<variable>`, this allows those time-averaged results to be written to a
+dump file.
 
-If *f_ID* is used as a attribute, then the per-atom vector calculated
-by the fix is printed.  If *f_ID[I]* is used, then I must be in the
-range from 1-M, which will print the Ith column of the per-atom array
-with M columns calculated by the fix.  See the discussion above for
-how I can be specified with a wildcard asterisk to effectively specify
-multiple values.
+If *f_ID* is used as a attribute, then the per-atom vector calculated by
+the fix is printed.  If *f_ID[i]* is used, then :math:`i` must be in the
+range from 1 to :math:`M`, which will print the :math:`i`\ th column of
+the per-atom array with :math:`M` columns calculated by the fix.  See
+the discussion above for how :math:`i` can be specified with a wildcard
+asterisk to effectively specify multiple values.
 
 The *v_name* attribute allows per-atom vectors calculated by a
 :doc:`variable <variable>` to be output.  The name in the attribute
 should be replaced by the actual name of the variable that has been
-defined previously in the input script.  Only an atom-style variable
-can be referenced, since it is the only style that generates per-atom
+defined previously in the input script.  Only an atom-style variable can
+be referenced, since it is the only style that generates per-atom
 values.  Variables of style *atom* can reference individual atom
-attributes, per-atom attributes, thermodynamic keywords, or invoke
-other computes, fixes, or variables when they are evaluated, so this
-is a very general means of creating quantities to output to a dump
-file.
+attributes, per-atom attributes, thermodynamic keywords, or invoke other
+computes, fixes, or variables when they are evaluated, so this is a very
+general means of creating quantities to output to a dump file.
 
 The *i_name*, *d_name*, *i2_name*, *d2_name* attributes refer to
 per-atom integer and floating-point vectors or arrays that have been
@@ -787,10 +796,11 @@ added via the :doc:`fix property/atom <fix_property_atom>` command.
 When that command is used specific names are given to each attribute
 which are the "name" portion of these keywords.  For arrays *i2_name*
 and *d2_name*, the column of the array must also be included following
-the name in brackets: e.g. d2_xyz[I], i2_mySpin[I], where I is in the
-range from 1-M, where M is the number of columns in the custom array.
-See the discussion above for how I can be specified with a wildcard
-asterisk to effectively specify multiple values.
+the name in brackets (e.g., d2_xyz[i], i2_mySpin[i], where :math:`i` is
+in the range from 1 to :math:`M`, where :math:`M` is the number of
+columns in the custom array). See the discussion above for how :math:`i`
+can be specified with a wildcard asterisk to effectively specify
+multiple values.
 
 See the :doc:`Modify <Modify>` page for information on how to add
 new compute and fix styles to LAMMPS to calculate per-atom quantities
@@ -805,9 +815,9 @@ 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
+While a dump command is active (i.e., has not been stopped by using
+the :doc:`undump command <undump>`), 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
@@ -820,7 +830,7 @@ are part of the MPIIO package.  They are only enabled if LAMMPS was
 built with that package.  See the :doc:`Build package <Build_package>`
 page for more info.
 
-The *xtc*, *dcd* and *yaml* styles are part of the EXTRA-DUMP package.
+The *xtc*, *dcd*, and *yaml* styles are part of the EXTRA-DUMP package.
 They are only enabled if LAMMPS was built with that package.  See the
 :doc:`Build package <Build_package>` page for more info.
 
@@ -830,7 +840,8 @@ Related commands
 :doc:`dump atom/adios <dump_adios>`, :doc:`dump custom/adios <dump_adios>`,
 :doc:`dump cfg/uef <dump_cfg_uef>`, :doc:`dump h5md <dump_h5md>`,
 :doc:`dump image <dump_image>`, :doc:`dump molfile <dump_molfile>`,
-:doc:`dump_modify <dump_modify>`, :doc:`undump <undump>`, :doc:`write_dump <write_dump>`
+:doc:`dump_modify <dump_modify>`, :doc:`undump <undump>`,
+:doc:`write_dump <write_dump>`
 
 Default
 """""""
diff --git a/doc/src/dump_adios.rst b/doc/src/dump_adios.rst
index 750d697e2c..74ade3670d 100644
--- a/doc/src/dump_adios.rst
+++ b/doc/src/dump_adios.rst
@@ -10,10 +10,9 @@ dump custom/adios command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID atom/adios N file.bp
-
    dump ID group-ID custom/adios N file.bp args
 
 * ID = user-assigned name for the dump
@@ -21,7 +20,7 @@ Syntax
 * adios = style of dump command (other styles *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump <dump>` doc page)
 * N = dump every this many timesteps
 * file.bp = name of file/stream to write to
-* args = same options as in :doc:`\ *dump custom*\ <dump>` command
+* args = same options as in :doc:`dump custom <dump>` command
 
 Examples
 """"""""
@@ -35,10 +34,10 @@ Examples
 Description
 """""""""""
 
-Dump a snapshot of atom coordinates every N timesteps in the `ADIOS
-<adios_>`_ based "BP" file format, or using different I/O solutions in
+Dump a snapshot of atom coordinates every :math:`N` timesteps in the `ADIOS
+<adios_>`_-based "BP" file format, or using different I/O solutions in
 ADIOS, to a stream that can be read on-line by another program.
-ADIOS-BP files are binary, portable and self-describing.
+ADIOS-BP files are binary, portable, and self-describing.
 
 .. _adios: https://github.com/ornladios/ADIOS2
 
@@ -67,7 +66,7 @@ create a new file at each individual dump.
 Restrictions
 """"""""""""
 
-The number of atoms per snapshot CAN change with the adios style.
+The number of atoms per snapshot **can** change with the adios style.
 When using the ADIOS tool 'bpls' to list the content of a .bp file,
 bpls will print *__* for the size of the output table indicating that
 its size is changing every step.
diff --git a/doc/src/dump_cfg_uef.rst b/doc/src/dump_cfg_uef.rst
index 7e95d8f30d..2d4424ef38 100644
--- a/doc/src/dump_cfg_uef.rst
+++ b/doc/src/dump_cfg_uef.rst
@@ -6,7 +6,7 @@ dump cfg/uef command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID cfg/uef N file mass type xs ys zs args
 
@@ -32,9 +32,8 @@ Description
 
 This command is used to dump atomic coordinates in the
 reference frame of the applied flow field when
-:doc:`fix nvt/uef <fix_nh_uef>` or
-:doc:`fix npt/uef <fix_nh_uef>` or is used. Only the atomic
-coordinates and frame-invariant scalar quantities
+:doc:`fix nvt/uef <fix_nh_uef>` or :doc:`fix npt/uef <fix_nh_uef>` is used.
+Only the atomic coordinates and frame-invariant scalar quantities
 will be in the flow frame. If velocities are selected
 as output, for example, they will not be in the same
 reference frame as the atomic positions.
@@ -43,7 +42,8 @@ Restrictions
 """"""""""""
 
 This fix is part of the UEF package. It is only enabled if LAMMPS
-was built with that package. See the :doc:`Build package <Build_package>` page for more info.
+was built with that package. See the :doc:`Build package <Build_package>`
+page for more info.
 
 This command can only be used when :doc:`fix nvt/uef <fix_nh_uef>`
 or :doc:`fix npt/uef <fix_nh_uef>` is active.
diff --git a/doc/src/dump_h5md.rst b/doc/src/dump_h5md.rst
index 202d5fb89d..37fc7ad600 100644
--- a/doc/src/dump_h5md.rst
+++ b/doc/src/dump_h5md.rst
@@ -6,31 +6,31 @@ dump h5md command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID h5md N file.h5 args
 
 * ID = user-assigned name for the dump
 * group-ID = ID of the group of atoms to be imaged
-* h5md = style of dump command (other styles *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump <dump>` doc page)
+* *h5md* = style of dump command (other styles *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump <dump>` doc page)
 * N = dump every this many timesteps
 * file.h5 = name of file to write to
+* args = *position* options or *image* or *velocity* options or *force* options or *species* options or *file_from* ID or *box* value or *create_group* value or *author* value = list of data elements to dump, with their dump "sub-intervals"
 
-.. parsed-literal::
+  .. parsed-literal::
 
-   args = list of data elements to dump, with their dump "sub-intervals"
-     position options
-     image
-     velocity options
-     force options
-     species options
-     file_from ID: do not open a new file, re-use the already opened file from dump ID
-     box value = *yes* or *no*
-     create_group value = *yes* or *no*
-     author value = quoted string
+     *position* options
+     *image*
+     *velocity* options
+     *force* options
+     *species* options
+     *file_from* ID = do not open a new file, re-use the already opened file from dump ID
+     *box* value = *yes* or *no*
+     *create_group* value = *yes* or *no*
+     *author* value = quoted string
 
-Note that at least one element must be specified and image may only be
-present if position is specified first.
+Note that at least one element must be specified and that *image* may only be
+present if *position* is specified first.
 
 For the elements *position*, *velocity*, *force* and *species*, a
 sub-interval may be specified to write the data only every N_element
@@ -39,7 +39,7 @@ specified by this option directly following the element declaration:
 
 .. parsed-literal::
 
-   every N_element
+         options = *every* N_element
 
 Examples
 """"""""
diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst
index 9b16a7c133..c395f6ef06 100644
--- a/doc/src/dump_image.rst
+++ b/doc/src/dump_image.rst
@@ -12,7 +12,7 @@ dump movie command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID style N file color diameter keyword value ...
 
@@ -28,7 +28,7 @@ Syntax
 
   .. parsed-literal::
 
-       *atom* = yes/no = do or do not draw atoms
+       *atom* = *yes* or *no* = do or do not draw atoms
        *adiam* size = numeric value for atom diameter (distance units)
        *bond* values = color width = color and width of bonds
          color = *atom* or *type* or *none*
@@ -56,7 +56,7 @@ Syntax
          phi = azimuthal view angle (degrees)
          theta or phi can be a variable (see below)
        *center* values = flag Cx Cy Cz = center point of image
-         flag = "s" for static, "d" for dynamic
+         flag = *s* for static, *d* for dynamic
          Cx,Cy,Cz = center point of image as fraction of box dimension (0.5 = center of box)
          Cx,Cy,Cz can be variables (see below)
        *up* values = Ux Uy Uz = direction that is "up" in image
@@ -68,21 +68,20 @@ Syntax
        *box* values = yes/no diam = draw outline of simulation box
          yes/no = do or do not draw simulation box lines
          diam = diameter of box lines as fraction of shortest box length
-       *axes* values = yes/no length diam = draw xyz axes
-         yes/no = do or do not draw xyz axes lines next to simulation box
+       *axes* values = axes length diam = draw xyz axes
+         axes = *yes* or *no = do or do not draw xyz axes lines next to simulation box
          length = length of axes lines as fraction of respective box lengths
          diam = diameter of axes lines as fraction of shortest box length
-       *subbox* values = yes/no diam = draw outline of processor sub-domains
-         yes/no = do or do not draw sub-domain lines
+       *subbox* values = lines diam = draw outline of processor sub-domains
+         lines = *yes* or *no* = do or do not draw sub-domain lines
          diam = diameter of sub-domain lines as fraction of shortest box length
        *shiny* value = sfactor = shinyness of spheres and cylinders
          sfactor = shinyness of spheres and cylinders from 0.0 to 1.0
-       *ssao* value = yes/no seed dfactor = SSAO depth shading
-         yes/no = turn depth shading on/off
+       *ssao* value = shading seed dfactor = SSAO depth shading
+         shading = *yes* or *no* = turn depth shading on/off
          seed = random # seed (positive integer)
          dfactor = strength of shading from 0.0 to 1.0
 
-
 .. _dump_modify_image:
 
 dump_modify options for dump image/movie
@@ -110,13 +109,13 @@ Syntax
        *amap* args = lo hi style delta N entry1 entry2 ... entryN
          lo = number or *min* = lower bound of range of color map
          hi = number or *max* = upper bound of range of color map
-         style = 2 letters = "c" or "d" or "s" plus "a" or "f"
-           "c" for continuous
-           "d" for discrete
-           "s" for sequential
-           "a" for absolute
-           "f" for fractional
-         delta = binsize (only used for style "s", otherwise ignored)
+         style = 2 letters = *c* or *d* or *s* plus *a* or *f*
+           *c* for continuous
+           *d* for discrete
+           *s* for sequential
+           *a* for absolute
+           *f* for fractional
+         delta = binsize (only used for style *s*, otherwise ignored)
            binsize = range is divided into bins of this width
          N = # of subsequent entries
          entry = value color (for continuous style)
@@ -162,7 +161,7 @@ Examples
 Description
 """""""""""
 
-Dump a high-quality rendered image of the atom configuration every N
+Dump a high-quality rendered image of the atom configuration every :math:`N`
 timesteps and save the images either as a sequence of JPEG or PNG or
 PPM files, or as a single movie file.  The options for this command as
 well as the :doc:`dump_modify <dump_modify>` command control what is
@@ -179,7 +178,7 @@ has been run, using the :doc:`rerun <rerun>` command to read snapshots
 from an existing dump file, and using these dump commands in the rerun
 script to generate the images/movie.
 
-Here are two sample images, rendered as 1024x1024 JPEG files.
+Here are two sample images, rendered as :math:`1024\times 1024` JPEG files.
 
 .. |dump1| image:: img/dump1.jpg
    :width: 48%
@@ -232,22 +231,22 @@ details.
 
 ----------
 
-Dumps are performed on timesteps that are a multiple of N (including
+Dumps are performed on timesteps that are a multiple of :math:`N` (including
 timestep 0) and on the last timestep of a minimization if the
 minimization converges.  Note that this means a dump will not be
 performed on the initial timestep after the dump command is invoked,
-if the current timestep is not a multiple of N.  This behavior can be
+if the current timestep is not a multiple of :math:`N`.  This behavior can be
 changed via the :doc:`dump_modify first <dump_modify>` command, which
 can be useful if the dump command is invoked after a minimization
-ended on an arbitrary timestep.  N can be changed between runs by
+ended on an arbitrary timestep. :math:`N` can be changed between runs by
 using the :doc:`dump_modify every <dump_modify>` command.
 
-Dump *image* filenames must contain a wildcard character "\*", so that
+Dump *image* filenames must contain a wildcard character "\*" so that
 one image file per snapshot is written.  The "\*" character is replaced
 with the timestep value.  For example, tmp.dump.\*.jpg becomes
 tmp.dump.0.jpg, tmp.dump.10000.jpg, tmp.dump.20000.jpg, etc.  Note
 that the :doc:`dump_modify pad <dump_modify>` command can be used to
-insure all timestep numbers are the same length (e.g. 00010), which
+insure all timestep numbers are the same length (e.g., 00010), which
 can make it easier to convert a series of images into a movie in the
 correct ordering.
 
@@ -262,7 +261,7 @@ atoms rendered in the image.  They can be any atom attribute defined
 for the :doc:`dump custom <dump>` command, including *type* and
 *element*\ .  This includes per-atom quantities calculated by a
 :doc:`compute <compute>`, :doc:`fix <fix>`, or :doc:`variable <variable>`,
-which are prefixed by "c\_", "f\_", or "v\_" respectively.  Note that the
+which are prefixed by "c\_", "f\_", or "v\_", respectively.  Note that the
 *diameter* setting can be overridden with a numeric value applied to
 all atoms by the optional *adiam* keyword.
 
@@ -277,7 +276,7 @@ to colors is as follows:
 * type 5 = aqua
 * type 6 = cyan
 
-and repeats itself for types > 6.  This mapping can be changed by the
+and repeats itself for types :math:`> 6`.  This mapping can be changed by the
 "dump_modify acolor" command, as described below.
 
 If *type* is specified for the *diameter* setting then the diameter of
@@ -773,10 +772,11 @@ the number 5.0 would be used.  But for a fractional map, the number
 The *delta* setting must be specified for all styles, but is only used
 for the sequential style; otherwise the value is ignored.  It
 specifies the bin size to use within the range for assigning
-consecutive colors to.  For example, if the range is from -10.0 to
-10.0 and a *delta* of 1.0 is used, then 20 colors will be assigned to
-the range.  The first will be from -10.0 <= color1 < -9.0, then second
-from -9.0 <= color2 < -8.0, etc.
+consecutive colors to.  For example, if the range is from :math:`-10.0` to
+:math:`10.0` and a *delta* of :math:`1.0` is used, then 20 colors will be
+assigned to the range.  The first will be from
+:math:`-10.0 \le \text{color1} < -9.0`, then second from
+:math:`-9.0 \le color2 < -8.0`, etc.
 
 The *N* setting is how many entries follow.  The format of the entries
 depends on whether the color map style is continuous, discrete or
@@ -792,14 +792,14 @@ increasing values.  Note that numeric values can be specified either
 as absolute numbers or as fractions (0.0 to 1.0) of the range,
 depending on the "a" or "f" in the style setting for the color map.
 
-Here is how the entries are used to determine the color of an
-individual atom, given the value X of its atom attribute.  X will fall
-between 2 of the entry values.  The color of the atom is linearly
-interpolated (in each of the RGB values) between the 2 colors
-associated with those entries.  For example, if X = -5.0 and the 2
-surrounding entries are "red" at -10.0 and "blue" at 0.0, then the
-atom's color will be halfway between "red" and "blue", which happens
-to be "purple".
+Here is how the entries are used to determine the color of an individual
+atom, given the value :math:`X` of its atom attribute.  :math:`X` will
+fall between 2 of the entry values.  The color of the atom is linearly
+interpolated (in each of the RGB values) between the 2 colors associated
+with those entries.  For example, if :math:`X = -5.0` and the two
+surrounding entries are "red" at :math:`-10.0` and "blue" at
+:math:`0.0`, then the atom's color will be halfway between "red" and
+"blue", which happens to be "purple".
 
 For discrete color maps, each entry has a *lo* and *hi* value and a
 *color*\ .  The *lo* and *hi* settings are either numbers within the
@@ -807,19 +807,18 @@ range of values or *lo* can be *min* or *hi* can be *max*\ .  The *lo*
 and *hi* settings of the last entry must be *min* and *max*\ .  Other
 entries can have any *lo* and *hi* values and the sub-ranges of
 different values can overlap.  Note that numeric *lo* and *hi* values
-can be specified either as absolute numbers or as fractions (0.0 to
-1.0) of the range, depending on the "a" or "f" in the style setting
-for the color map.
+can be specified either as absolute numbers or as fractions (0.0 to 1.0)
+of the range, depending on the "a" or "f" in the style setting for the
+color map.
 
-Here is how the entries are used to determine the color of an
-individual atom, given the value X of its atom attribute.  The entries
-are scanned from first to last.  The first time that *lo* <= X <=
-*hi*, X is assigned the color associated with that entry.  You can
-think of the last entry as assigning a default color (since it will
-always be matched by X), and the earlier entries as colors that
-override the default.  Also note that no interpolation of a color RGB
-is done.  All atoms will be drawn with one of the colors in the list
-of entries.
+Here is how the entries are used to determine the color of an individual
+atom, given the value X of its atom attribute.  The entries are scanned
+from first to last.  The first time that *lo* <= X <= *hi*, X is
+assigned the color associated with that entry.  You can think of the
+last entry as assigning a default color (since it will always be matched
+by X), and the earlier entries as colors that override the default.
+Also note that no interpolation of a color RGB is done.  All atoms will
+be drawn with one of the colors in the list of entries.
 
 For sequential color maps, each entry has only a *color*\ .  Here is how
 the entries are used to determine the color of an individual atom,
@@ -864,20 +863,20 @@ The *bcolor* keyword can be used with the dump image command, with its
 *bond* keyword, when its color setting is *type*, to set the color
 that bonds of each type will be drawn in the image.
 
-The specified *type* should be an integer from 1 to Nbondtypes = the
-number of bond types.  A wildcard asterisk can be used in place of or
+The specified *type* should be an integer from 1 to :math:`N`, where :math:`N`
+is the number of bond types.  A wildcard asterisk can be used in place of or
 in conjunction with the *type* argument to specify a range of bond
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N =
-the number of bond types, then an asterisk with no numeric values
-means all types from 1 to N.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from n to N
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N`
+is the number of bond types, then an asterisk with no numerical values
+means all types from 1 to :math:`N`.  A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
 (inclusive).  A middle asterisk means all types from m to n
 (inclusive).
 
 The specified *color* can be a single color which is any of the 140
 pre-defined colors (see below) or a color name defined by the
 dump_modify color option.  Or it can be two or more colors separated
-by a "/" character, e.g. red/green/blue.  In the former case, that
+by a "/" character (e.g., red/green/blue).  In the former case, that
 color is assigned to all the specified bond types.  In the latter
 case, the list of colors are assigned in a round-robin fashion to each
 of the specified bond types.
@@ -885,13 +884,13 @@ of the specified bond types.
 ----------
 
 The *bdiam* keyword can be used with the dump image command, with its
-*bond* keyword, when its diam setting is *type*, to set the diameter
+*bond* keyword, when its *diam* setting is *type*, to set the diameter
 that bonds of each type will be drawn in the image.  The specified
 *type* should be an integer from 1 to Nbondtypes.  As with the
 *bcolor* keyword, a wildcard asterisk can be used as part of the
 *type* argument to specify a range of bond types.  The specified
 *diam* is the size in whatever distance :doc:`units <units>` you are
-using, e.g. Angstroms.
+using (e.g., Angstroms).
 
 ----------
 
@@ -922,7 +921,7 @@ dump_modify color option.
 ----------
 
 The *color* keyword allows definition of a new color name, in addition
-to the 140-predefined colors (see below), and associates 3
+to the 140-predefined colors (see below), and associates three
 red/green/blue RGB values with that color name.  The color name can
 then be used with any other dump_modify keyword that takes a color
 name as a value.  The RGB values should each be floating point values
@@ -959,15 +958,15 @@ PNG library.
 
 To write *movie* dumps, you must use the -DLAMMPS_FFMPEG switch when
 building LAMMPS and have the FFmpeg executable available on the
-machine where LAMMPS is being run.  Typically it's name is lowercase,
-i.e. ffmpeg.
+machine where LAMMPS is being run.  Typically its name is lowercase
+(i.e., "ffmpeg").
 
 See the :doc:`Build settings <Build_settings>` page for details.
 
 Note that since FFmpeg is run as an external program via a pipe,
 LAMMPS has limited control over its execution and no knowledge about
 errors and warnings printed by it. Those warnings and error messages
-will be printed to the screen only. Due to the way image data is
+will be printed to the screen only. Due to the way image data are
 communicated to FFmpeg, it will often print the message
 
 .. parsed-literal::
@@ -976,7 +975,7 @@ communicated to FFmpeg, it will often print the message
 
 which can be safely ignored. Other warnings
 and errors have to be addressed according to the FFmpeg documentation.
-One known issue is that certain movie file formats (e.g. MPEG level 1
+One known issue is that certain movie file formats (e.g., MPEG level 1
 and 2 format streams) have video bandwidth limits that can be crossed
 when rendering too large of image sizes. Typical warnings look like
 this:
@@ -987,10 +986,9 @@ this:
    [mpeg @ 0x98b5e0] buffer underflow st=0 bufi=281407 size=285018
    [mpeg @ 0x98b5e0] buffer underflow st=0 bufi=283448 size=285018
 
-In this case it is recommended to either reduce the size of the image
-or encode in a different format that is also supported by your copy of
-FFmpeg, and which does not have this limitation (e.g. .avi, .mkv,
-mp4).
+In this case it is recommended either to reduce the size of the image
+or to encode in a different format that is also supported by your copy of
+FFmpeg and which does not have this limitation (e.g., .avi, .mkv, mp4).
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst
index fd916beb4e..3d79ae0101 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -33,12 +33,12 @@ Syntax
        *delay* arg = Dstep
          Dstep = delay output until this timestep
        *element* args = E1 E2 ... EN, where N = # of atom types
-         E1,...,EN = element name, e.g. C or Fe or Ga
+         E1,...,EN = element name (e.g., C or Fe or Ga)
        *every* arg = N
-         N = dump every this many timesteps
+         N = dump on timesteps which are a multiple of N
          N can be a variable (see below)
        *every/time* arg = Delta
-         Delta = dump every this interval in simulation time (time units)
+         Delta = dump once every Delta interval of simulation time (time units)
          Delta can be a variable (see below)
        *fileper* arg = Np
          Np = write one file for every this many processors
@@ -53,7 +53,7 @@ Syntax
          *no* to not write the header
        *image* arg = *yes* or *no*
        *label* arg = string
-         string = character string (e.g. BONDS) to use in header of dump local file
+         string = character string (e.g., BONDS) to use in header of dump local file
        *maxfiles* arg = Fmax
          Fmax = keep only the most recent *Fmax* snapshots (one snapshot per file)
        *nfile* arg = Nf
@@ -111,7 +111,7 @@ Examples
    dump_modify 1 format line "%d %d %20.15g %g %g" scale yes
    dump_modify 1 format float %20.15g scale yes
    dump_modify myDump image yes scale no flush yes
-   dump_modify 1 region mySphere thresh x < 0.0 thresh epair >= 3.2
+   dump_modify 1 region mySphere thresh x < 0.0 thresh fx >= 3.2
    dump_modify xtcdump precision 10000 sfactor 0.1
    dump_modify 1 every 1000 nfile 20
    dump_modify 1 every v_myVar
@@ -153,8 +153,8 @@ be used if the *append yes* keyword is also used.  The *N* argument is
 the index of which frame to append to.  A negative value can be
 specified for *N*, which means a frame counted from the end of the
 file.  The *at* keyword can only be used if the dump_modify command is
-before the first command that causes dump snapshots to be output,
-e.g. a :doc:`run <run>` or :doc:`minimize <minimize>` command.  Once the
+before the first command that causes dump snapshots to be output
+(e.g., a :doc:`run <run>` or :doc:`minimize <minimize>` command).  Once the
 dump file has been opened, this keyword has no further effect.
 
 ----------
@@ -176,6 +176,31 @@ extra buffering.
 
 ----------
 
+.. 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
+text with the provided string.  *ID* can be a positive integer when it
+represents the column number counting from the left, a negative integer
+when it represents the column number from the right (i.e. -1 is the last
+column/keyword), or a custom dump keyword (or compute, fix, property, or
+variable reference) and then it replaces the string for that specific
+keyword. For *atom* dump styles only the keywords "id", "type", "x",
+"y", "z", "ix", "iy", "iz" can be accessed via string regardless of
+whether scaled or unwrapped coordinates were enabled or disabled, and
+it always assumes 8 columns for indexing regardless of whether image
+flags are enabled or not.  For dump style *cfg* only changes to the
+"auxiliary" keywords (6th or later keyword) will become visible.
+
+The *colname* keyword can be used multiple times. If multiple *colname*
+settings refer to the same keyword, the last setting has precedence.  A
+setting of *default* clears all previous settings, reverting all values
+to their default names. Using the *scale* or *image* keyword will also
+reset all header keywords to their default values.
+
+----------
+
 The *delay* keyword applies to all dump styles.  No snapshots will be
 output until the specified *Dstep* timestep or later.  Specifying
 *Dstep* < 0 is the same as turning off the delay setting.  This is a
@@ -185,7 +210,7 @@ during an equilibration phase.
 ----------
 
 The *element* keyword applies only to the dump *cfg*, *xyz*, and
-*image* styles.  It associates element names (e.g. H, C, Fe) with
+*image* styles.  It associates element names (e.g., H, C, Fe) with
 LAMMPS atom types.  See the list of element names at the bottom of
 this page.
 
@@ -207,13 +232,10 @@ will be accepted.
 ----------
 
 The *every* keyword can be used with any dump style except the *dcd*
-and *xtc* styles.  It does two things.  It specifies that the interval
-between dump snapshots will be set in timesteps, which is the default
-if the *every* or *every/time* keywords are not used.  See the
-*every/time* keyword for how to specify the interval in simulation
-time, i.e. in time units of the :doc:`units <units>` command.  The
-*every* keyword also sets the interval value, which overrides the dump
-frequency originally specified by the :doc:`dump <dump>` command.
+and *xtc* styles.  It specifies that the output of dump snapshots will
+now be performed on timesteps which are a multiple of a new :math:`N`
+value, This overrides the dump frequency originally specified by the
+:doc:`dump <dump>` command.
 
 The *every* keyword can be specified in one of two ways.  It can be a
 numeric value in which case it must be > 0.  Or it can be an
@@ -262,7 +284,7 @@ in file tmp.times:
 
    When using a file-style variable with the *every* keyword, the
    file of timesteps must list a first timestep that is beyond the
-   current timestep (e.g. it cannot be 0).  And it must list one or more
+   current timestep (e.g., it cannot be 0).  And it must list one or more
    timesteps beyond the length of the run you perform.  This is because
    the dump command will generate an error if the next timestep it reads
    from the file is not a value greater than the current timestep.  Thus
@@ -273,12 +295,23 @@ in file tmp.times:
 
 ----------
 
+The *every/time* keyword can be used with any dump style except the
+*dcd* and *xtc* styles.  It changes the frequency of dump snapshots
+from being based on the current timestep to being determined by
+elapsed simulation time, i.e. in time units of the :doc:`units
+<units>` command, and specifies *Delta* for the interval between
+snapshots.  This can be useful when the timestep size varies during a
+simulation run, e.g. by use of the :doc:`fix dt/reset <fix_dt_reset>`
+command.  The default is to perform output on timesteps which a
+multiples of specified timestep value :math:`N`; see the *every*
+keyword.
+
 The *every/time* keyword can be used with any dump style except the
 *dcd* and *xtc* styles.  It does two things.  It specifies that the
-interval between dump snapshots will be set in simulation time,
-i.e. in time units of the :doc:`units <units>` command.  This can be
-useful when the timestep size varies during a simulation run, e.g. by
-use of the :doc:`fix dt/reset <fix_dt_reset>` command.  The default is
+interval between dump snapshots will be set in simulation time
+(i.e. in time units of the :doc:`units <units>` command).  This can be
+useful when the timestep size varies during a simulation run (e.g., by
+use of the :doc:`fix dt/reset <fix_dt_reset>` command).  The default is
 to specify the interval in timesteps; see the *every* keyword.  The
 *every/time* command also sets the interval value.
 
@@ -340,7 +373,7 @@ file tmp.times:
 
    When using a file-style variable with the *every/time* keyword, the
    file of timesteps must list a first time that is beyond the time
-   associated with the current timestep (e.g. it cannot be 0.0).  And
+   associated with the current timestep (e.g., it cannot be 0.0).  And
    it must list one or more times beyond the length of the run you
    perform.  This is because the dump command will generate an error
    if the next time it reads from the file is not a value greater than
@@ -357,7 +390,7 @@ always occur if the current timestep is a multiple of $N$, the
 frequency specified in the :doc:`dump <dump>` command or
 :doc:`dump_modify every <dump_modify>` command, including timestep 0.
 It will also always occur if the current simulation time is a multiple
-of *Delta*, the time interval specified in the doc:`dump_modify
+of *Delta*, the time interval specified in the :doc:`dump_modify
 every/time <dump_modify>` command.
 
 But if this is not the case, a dump snapshot will only be written if
@@ -365,7 +398,7 @@ the setting of this keyword is *yes*\ .  If it is *no*, which is the
 default, then it will not be written.
 
 Note that if the argument to the :doc:`dump_modify every
-<dump_modify>` doc:`dump_modify every/time <dump_modify>` commands is
+<dump_modify>` :doc:`dump_modify every/time <dump_modify>` commands is
 a variable and not a numeric value, then specifying *first yes* is the
 only way to write a dump snapshot on the first timestep after the dump
 command is invoked.
@@ -380,43 +413,21 @@ performed with dump style *xtc*\ .
 
 ----------
 
-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
-text with the provided string.  *ID* can be a positive integer when it
-represents the column number counting from the left, a negative integer
-when it represents the column number from the right (i.e. -1 is the last
-column/keyword), or a custom dump keyword (or compute, fix, property, or
-variable reference) and then it replaces the string for that specific
-keyword. For *atom* dump styles only the keywords "id", "type", "x",
-"y", "z", "ix", "iy", "iz" can be accessed via string regardless of
-whether scaled or unwrapped coordinates were enabled or disabled, and
-it always assumes 8 columns for indexing regardless of whether image
-flags are enabled or not.  For dump style *cfg* only changes to the
-"auxiliary" keywords (6th or later keyword) will become visible.
-
-The *colname* keyword can be used multiple times. If multiple *colname*
-settings refer to the same keyword, the last setting has precedence.  A
-setting of *default* clears all previous settings, reverting all values
-to their default names.
-
-----------
-
 The *format* keyword can be used to change the default numeric format output
 by the text-based dump styles: *atom*, *local*, *custom*, *cfg*, and
 *xyz* styles, and their MPIIO variants. Only the *line* or *none*
 options can be used with the *atom* and *xyz* styles.
 
-All the specified format strings are C-style formats, e.g. as used by
+All the specified format strings are C-style formats, such as used by
 the C/C++ printf() command.  The *line* keyword takes a single
 argument which is the format string for an entire line of output for
-each atom (do not include a trailing "\n"), with N fields, which you
-must enclose in quotes if it is more than one field.  The *int* and
+each atom (do not include a trailing "\n"), with :math:`N` fields, which you
+must enclose in quotes if there is more than one field.  The *int* and
 *float* keywords take a single format argument and are applied to all
-integer or floating-point quantities output.  The setting for *M
-string* also takes a single format argument which is used for the Mth
-value output in each line, e.g. the fifth column is output in high
-precision for "format 5 %20.15g".
+integer or floating-point quantities output.  The setting for *M string*
+also takes a single format argument which is used for the :math:`M`\ th
+value output in each line (e.g., the fifth column is output in high
+precision by "format 5 %20.15g").
 
 .. note::
 
@@ -440,7 +451,7 @@ settings, reverting all values to their default format.
    corresponding 8-byte form if it is needed when outputting those
    values.  However, when specifying the *line* option or *format M
    string* option for those values, you should specify a format string
-   appropriate for an 8-byte signed integer, e.g. one with "%ld", if
+   appropriate for an 8-byte signed integer (e.g., one with "%ld") if
    LAMMPS was compiled with the -DLAMMPS_BIGBIG option for 8-byte IDs.
 
 .. note::
@@ -460,7 +471,7 @@ settings, reverting all values to their default format.
 
 will output the two atom IDs for atoms in each bond as integers.  If
 the dump_modify command were omitted, they would appear as
-floating-point values, assuming they were large integers (more than 6
+floating-point values, assuming they were large integers (more than six
 digits).  The "index" keyword should use the "%d" format since it is
 not generated by a compute or fix, and is stored internally as an
 integer.
@@ -480,43 +491,45 @@ information typically written to the header.
 ----------
 
 The *image* keyword applies only to the dump *atom* style.  If the
-image value is *yes*, 3 flags are appended to each atom's coords which
+image value is *yes*, three flags are appended to each atom's coords which
 are the absolute box image of the atom in each dimension.  For
-example, an x image flag of -2 with a normalized coord of 0.5 means
-the atom is in the center of the box, but has passed through the box
-boundary 2 times and is really 2 box lengths to the left of its
+example, an :math:`x` image flag of :math:`-2` with a normalized coord of 0.5
+means the atom is in the center of the box, but has passed through the box
+boundary twice and is really two box lengths to the left of its
 current coordinate.  Note that for dump style *custom* these various
 values can be printed in the dump file by using the appropriate atom
 attributes in the dump command itself.
+Using this keyword will reset all custom header names set with
+*dump_modify colname* to their respective default values.
 
 ----------
 
-The *label* keyword applies only to the dump *local* style.  When
-it writes local information, such as bond or angle topology
-to a dump file, it will use the specified *label* to format
-the header.  By default this includes 2 lines:
+The *label* keyword applies only to the dump *local* style.
+When it writes local information, such as bond or angle topology
+to a dump file, it will use the specified *label* to format the header.
+By default this includes two lines:
 
 .. parsed-literal::
 
    ITEM: NUMBER OF ENTRIES
    ITEM: ENTRIES ...
 
-The word "ENTRIES" will be replaced with the string specified,
-e.g. BONDS or ANGLES.
+The word "ENTRIES" will be replaced with the string specified
+(e.g., BONDS or ANGLES).
 
 ----------
 
 The *maxfiles* keyword can only be used when a '\*' wildcard is
-included in the dump file name, i.e. when writing a new file(s) for
-each snapshot.  The specified *Fmax* is how many snapshots will be
+included in the dump file name (i.e., when writing a new file(s) for
+each snapshot).  The specified *Fmax* is how many snapshots will be
 kept.  Once this number is reached, the file(s) containing the oldest
 snapshot is deleted before a new dump file is written.  If the
-specified *Fmax* <= 0, then all files are retained.
+specified :math:`\text{Fmax} \le 0`, then all files are retained.
 
-This can be useful for debugging, especially if you don't know on what
-timestep something bad will happen, e.g. when LAMMPS will exit with an
-error.  You can dump every timestep, and limit the number of dump
-files produced, even if you run for 1000s of steps.
+This can be useful for debugging, especially if you do not know on what
+timestep something bad will happen (e.g., when LAMMPS will exit with an
+error).  You can dump every time step and limit the number of dump
+files produced, even if you run for thousands of steps.
 
 ----------
 
@@ -525,28 +538,29 @@ The *nfile* or *fileper* keywords can be used in conjunction with the
 styles except the *dcd*, *image*, *movie*, *xtc*, and *xyz* styles
 (for which "%" is not allowed).  As explained on the :doc:`dump <dump>`
 command doc page, the "%" character causes the dump file to be written
-in pieces, one piece for each of P processors.  By default P = the
-number of processors the simulation is running on.  The *nfile* or
-*fileper* keyword can be used to set P to a smaller value, which can
+in pieces, one piece for each of :math:`P` processors.  By default, :math:`P`
+is the number of processors the simulation is running on.  The *nfile* or
+*fileper* keyword can be used to set :math:`P` to a smaller value, which can
 be more efficient when running on a large number of processors.
 
-The *nfile* keyword sets P to the specified Nf value.  For example, if
-Nf = 4, and the simulation is running on 100 processors, 4 files will
-be written, by processors 0,25,50,75.  Each will collect information
-from itself and the next 24 processors and write it to a dump file.
+The *nfile* keyword sets :math:`P` to the specified :math:`N_f` value.
+For example, if :math:`N_f = 4`, and the simulation is running on 100
+processors, four files will be written by processors 0, 25, 50, and 75.
+Each will collect information from itself and the next 24 processors and write
+it to a dump file.
 
-For the *fileper* keyword, the specified value of Np means write one
-file for every Np processors.  For example, if Np = 4, every fourth
-processor (0,4,8,12,etc) will collect information from itself and the
-next 3 processors and write it to a dump file.
+For the *fileper* keyword, the specified value of :math:`N_p` means write one
+file for every :math:`N_p` processors.  For example, if :math:`N_p = 4`,
+every fourth processor (0, 4, 8, 12, etc.) will collect information from itself
+and the next three processors and write it to a dump file.
 
 ----------
 
 The *pad* keyword only applies when the dump filename is specified
 with a wildcard "\*" character which becomes the timestep.  If *pad* is
 0, which is the default, the timestep is converted into a string of
-unpadded length, e.g. 100 or 12000 or 2000000.  When *pad* is
-specified with *Nchar* > 0, the string is padded with leading zeroes
+unpadded length (e.g., 100 or 12000 or 2000000).  When *pad* is
+specified with *Nchar* :math:`>` 0, the string is padded with leading zeroes
 so they are all the same length = *Nchar*\ .  For example, pad 7 would
 yield 0000100, 0012000, 2000000.  This can be useful so that
 post-processing programs can easily read the files in ascending
@@ -568,9 +582,9 @@ because it requires no extra computation.
 ----------
 
 The *precision* keyword only applies to the dump *xtc* style.  A
-specified value of N means that coordinates are stored to 1/N
-nanometer accuracy, e.g. for N = 1000, the coordinates are written to
-1/1000 nanometer accuracy.
+specified value of :math:`N` means that coordinates are stored to :math:`1/N`
+nanometer accuracy (e.g., for :math:`N = 1000`, the coordinates are written to
+:math:`1/1000` nanometer accuracy).
 
 ----------
 
@@ -580,7 +594,7 @@ be written, by refreshing a compute that is used as a threshold for
 determining which atoms are included in a dump snapshot.  The
 specified *c_ID* gives the ID of the compute.  It is prefixed by "c\_"
 to indicate a compute, which is the only current option.  At some
-point, other options may be added, e.g. fixes or variables.
+point, other options may be added (e.g., fixes or variables).
 
 .. note::
 
@@ -613,19 +627,19 @@ commands:
 
 The :doc:`compute displace/atom <compute_displace_atom>` command
 calculates the displacement of each atom from its reference position.
-The "4" index is the scalar displacement; 1,2,3 are the xyz components
-of the displacement.  The :doc:`dump_modify thresh <dump_modify>`
-command will cause only atoms that have displaced more than 0.6
-Angstroms to be output on a given snapshot (assuming metal units).
-However, note that when an atom is output, we also need to update the
-reference position for that atom to its new coordinates.  So that it
-will not be output in every snapshot thereafter.  That reference
-position is stored by :doc:`compute displace/atom <compute_displace_atom>`.  So the dump_modify
-*refresh* option triggers a call to compute displace/atom at the end
-of every dump to perform that update.  The *refresh check* option
-shown as part of the :doc:`compute displace/atom <compute_displace_atom>` command enables the compute
-to respond to the call from the dump command, and update the
-appropriate reference positions.  This is done be defining an
+The "4" index is the scalar displacement; 1, 2, and 3 are the :math:`xyz`
+components of the displacement.  The :doc:`dump_modify thresh <dump_modify>`
+command will cause only atoms that have displaced more than
+:math:`0.6~\mathrm{\mathring A}` to be output on a given snapshot (assuming
+metal units).  However, note that when an atom is output, we also need to
+update the reference position for that atom to its new coordinates.  So that it
+will not be output in every snapshot thereafter.  That reference position is
+stored by :doc:`compute displace/atom <compute_displace_atom>`.  So the
+dump_modify *refresh* option triggers a call to compute displace/atom at the
+end of every dump to perform that update.  The *refresh check* option
+shown as part of the :doc:`compute displace/atom <compute_displace_atom>`
+command enables the compute to respond to the call from the dump command, and
+update the appropriate reference positions.  This is done be defining an
 :doc:`atom-style variable <variable>`, *check* in this example, which
 calculates a Boolean value (0 or 1) for each atom, based on the same
 criterion used by dump_modify thresh.
@@ -659,18 +673,20 @@ value of *yes* means atom coords are written in normalized units from
 0.0 to 1.0 in each box dimension.  If the simulation box is triclinic
 (tilted), then all atom coords will still be between 0.0 and 1.0.  A
 value of *no* means they are written in absolute distance units
-(e.g. Angstroms or sigma).
+(e.g., :math:`\mathrm{\mathring A}` or :math:`\sigma`).
+Using this keyword will reset all custom header names set with
+*dump_modify colname* to their respective default values.
 
 ----------
 
 The *sfactor* and *tfactor* keywords only apply to the dump *xtc*
 style.  They allow customization of the unit conversion factors used
-when writing to XTC files.  By default they are initialized for
+when writing to XTC files.  By default, they are initialized for
 whatever :doc:`units <units>` style is being used, to write out
-coordinates in nanometers and time in picoseconds.  I.e. for *real*
+coordinates in nanometers and time in picoseconds.  For example, for *real*
 units, LAMMPS defines *sfactor* = 0.1 and *tfactor* = 0.001, since the
-Angstroms and fs used by *real* units are 0.1 nm and 0.001 ps
-respectively.  If you are using a units system with distance and time
+:math:`\mathrm{\mathring A}` and fs used by *real* units are 0.1 nm and
+0.001 ps, respectively.  If you are using a units system with distance and time
 units far from nm and ps, you may wish to write XTC files with
 different units, since the compression algorithm used in XTC files is
 most effective when the typical magnitude of position data is between
@@ -681,18 +697,19 @@ most effective when the typical magnitude of position data is between
 The *sort* keyword determines whether lines of per-atom output in a
 snapshot are sorted or not.  A sort value of *off* means they will
 typically be written in indeterminate order, either in serial or
-parallel.  This is the case even in serial if the :doc:`atom_modify sort <atom_modify>` option is turned on, which it is by default, to
-improve performance.  A sort value of *id* means sort the output by
-atom ID.  A sort value of N or -N means sort the output by the value
-in the Nth column of per-atom info in either ascending or descending
-order.
+parallel.  This is the case even in serial if the
+:doc:`atom_modify sort <atom_modify>` option is turned on, which it is by
+default, to improve performance.  A sort value of *id* means sort the output by
+atom ID.  A sort value of :math:`N` or :math:`-N` means sort the output by the
+value in the :math:`N`\ th column of per-atom info in either ascending or
+descending order.
 
 The dump *local* style cannot be sorted by atom ID, since there are
 typically multiple lines of output per atom.  Some dump styles, such
 as *dcd* and *xtc*, require sorting by atom ID to format the output
 file correctly.  If multiple processors are writing the dump file, via
 the "%" wildcard in the dump filename and the *nfile* or *fileper*
-keywords are set to non-default values (i.e. the number of dump file
+keywords are set to non-default values (i.e., the number of dump file
 pieces is not equal to the number of procs), then sorting cannot be
 performed.
 
@@ -727,11 +744,12 @@ are written to the dump file or included in the image.  The possible
 attributes that can be tested for are the same as those that can be
 specified in the :doc:`dump custom <dump>` command, with the exception
 of the *element* attribute, since it is not a numeric value.  Note
-that a different attributes can be used than those output by the :doc:`dump custom <dump>` command.  E.g. you can output the coordinates and
-stress of atoms whose energy is above some threshold.
+that a different attributes can be used than those output by the
+:doc:`dump custom <dump>` command.  For example, you can output the coordinates
+and stress of atoms whose energy is above some threshold.
 
 If an atom-style variable is used as the attribute, then it can
-produce continuous numeric values or effective Boolean 0/1 values
+produce continuous numeric values or effective Boolean 0/1 values,
 which may be useful for the comparison operator.  Boolean values can
 be generated by variable formulas that use comparison or Boolean math
 operators or special functions like gmask() and rmask() and grmask().
@@ -747,7 +765,7 @@ Three examples follow.
 
    dump_modify ... thresh ix != LAST
 
-This will dump atoms which have crossed the periodic x boundary of the
+This will dump atoms which have crossed the periodic :math:`x` boundary of the
 simulation box since the last dump.  (Note that atoms that crossed
 once and then crossed back between the two dump timesteps would not be
 included.)
@@ -767,9 +785,8 @@ region since the last dump.
    dump_modify ... thresh v_charge |^ LAST
 
 This will dump atoms whose charge has changed from an absolute value
-less than 1/2 to greater than 1/2 (or vice versa) since the last dump.
-E.g. due to reactions and subsequent charge equilibration in a
-reactive force field.
+less than :math:`\frac12` to greater than :math:`\frac12` (or vice versa) since the last dump (e.g., due to reactions and subsequent charge equilibration in a
+reactive force field).
 
 The choice of operators listed above are the usual comparison
 operators.  The XOR operation (exclusive or) is also included as "\|\^".
@@ -781,7 +798,7 @@ threshold criterion is met.  Otherwise it is not met.
 
 The *time* keyword only applies to the dump *atom*, *custom*, *local*,
 and *xyz* styles (and their COMPRESS package versions *atom/gz*,
-*custom/gz* and *local/gz*\ ).  For the first 3 styles, if set to
+*custom/gz* and *local/gz*\ ).  For the first three styles, if set to
 *yes*, each frame will will contain two extra lines before the "ITEM:
 TIMESTEP" entry:
 
@@ -796,7 +813,7 @@ as the timestep value.
 This will output the current elapsed simulation time in current
 time units equivalent to the :doc:`thermo keyword <thermo_style>` *time*\ .
 This is to simplify post-processing of trajectories using a variable time
-step, e.g. when using :doc:`fix dt/reset <fix_dt_reset>`.
+step (e.g., when using :doc:`fix dt/reset <fix_dt_reset>`).
 The default setting is *no*\ .
 
 ----------
@@ -834,9 +851,8 @@ compression level can be controlled by the :code:`compression_level`
 keyword. File names with these styles have to end in either
 :code:`.gz` or :code:`.zst`.
 
-GZ supports compression levels from -1 (default), 0 (no compression),
-and 1 to
-9. 9 being the best compression. The COMPRESS :code:`/gz` styles use 9
+GZ supports compression levels from :math:`-1` (default), 0 (no compression),
+and 1 to 9, 9 being the best compression. The COMPRESS :code:`/gz` styles use 9
 as default compression level.
 
 Zstd offers a wider range of compression levels, including negative
diff --git a/doc/src/dump_vtk.rst b/doc/src/dump_vtk.rst
index 8eec479292..89437bab76 100644
--- a/doc/src/dump_vtk.rst
+++ b/doc/src/dump_vtk.rst
@@ -6,13 +6,13 @@ dump vtk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID vtk N file args
 
 * ID = user-assigned name for the dump
 * group-ID = ID of the group of atoms to be dumped
-* vtk = style of dump command (other styles *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump <dump>` doc page)
+* vtk = style of dump command (other styles such as *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump <dump>` doc page)
 * N = dump every this many timesteps
 * file = name of file to write dump info to
 * args = same as arguments for :doc:`dump_style custom <dump>`
@@ -28,17 +28,18 @@ Examples
 Description
 """""""""""
 
-Dump a snapshot of atom quantities to one or more files every N
+Dump a snapshot of atom quantities to one or more files every :math:`N`
 timesteps in a format readable by the `VTK visualization toolkit <http://www.vtk.org>`_ or other visualization tools that use it,
-e.g. `ParaView <http://www.paraview.org>`_.  The timesteps on which dump
+such as `ParaView <http://www.paraview.org>`_.  The time steps on which dump
 output is written can also be controlled by a variable; see the
 :doc:`dump_modify every <dump_modify>` command for details.
 
 This dump style is similar to :doc:`dump_style custom <dump>` but uses
-the VTK library to write data to VTK simple legacy or XML format
+the VTK library to write data to VTK simple legacy or XML format,
 depending on the filename extension specified for the dump file.  This
 can be either *\*.vtk* for the legacy format or *\*.vtp* and *\*.vtu*,
-respectively, for XML format; see the `VTK homepage <http://www.vtk.org/VTK/img/file-formats.pdf>`_ for a detailed
+respectively, for XML format; see the
+`VTK homepage <http://www.vtk.org/VTK/img/file-formats.pdf>`_ for a detailed
 description of these formats.  Since this naming convention conflicts
 with the way binary output is usually specified (see below), the
 :doc:`dump_modify binary <dump_modify>` command allows setting of a
diff --git a/doc/src/echo.rst b/doc/src/echo.rst
index 94951e5e79..8846a987c9 100644
--- a/doc/src/echo.rst
+++ b/doc/src/echo.rst
@@ -6,7 +6,7 @@ echo command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    echo style
 
diff --git a/doc/src/fix.rst b/doc/src/fix.rst
index 2ec4437b39..db08e64b14 100644
--- a/doc/src/fix.rst
+++ b/doc/src/fix.rst
@@ -6,7 +6,7 @@ fix command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style args
 
@@ -37,7 +37,7 @@ defined in LAMMPS and new ones can be added; see the
 :doc:`Modify <Modify>` page for details.
 
 Fixes perform their operations at different stages of the timestep.
-If 2 or more fixes operate at the same stage of the timestep, they are
+If two or more fixes operate at the same stage of the timestep, they are
 invoked in the order they were specified in the input script.
 
 The ID of a fix can only contain alphanumeric characters and
@@ -52,8 +52,8 @@ Fixes can be deleted with the :doc:`unfix <unfix>` command.
    off the first one.  This is especially important to realize for
    integration fixes.  For example, using a :doc:`fix nve <fix_nve>`
    command for a second run after using a :doc:`fix nvt <fix_nh>` command
-   for the first run, will not cancel out the NVT time integration
-   invoked by the "fix nvt" command.  Thus two time integrators would be
+   for the first run will not cancel out the NVT time integration
+   invoked by the "fix nvt" command.  Thus, two time integrators would be
    in place!
 
 If you specify a new fix with the same ID and style as an existing
@@ -79,10 +79,10 @@ for individual fixes for info on which ones can be restarted.
 
 Some fixes calculate one of three styles of quantities: global,
 per-atom, or local, which can be used by other commands or output as
-described below.  A global quantity is one or more system-wide values,
-e.g. the energy of a wall interacting with particles.  A per-atom
-quantity is one or more values per atom, e.g. the displacement vector
-for each atom since time 0.  Per-atom values are set to 0.0 for atoms
+described below.  A global quantity is one or more system-wide values
+(e.g., the energy of a wall interacting with particles).  A per-atom
+quantity is one or more values per atom (e.g., the displacement vector
+for each atom since time 0).  Per-atom values are set to 0.0 for atoms
 not in the specified fix group.  Local quantities are calculated by
 each processor based on the atoms it owns, but there may be zero or
 more per atoms.
@@ -95,30 +95,32 @@ The fix page will explain.
 Global, per-atom, and local quantities each come in three kinds: a
 single scalar value, a vector of values, or a 2d array of values.  The
 doc page for each fix describes the style and kind of values it
-produces, e.g. a per-atom vector.  Some fixes produce more than one
-kind of a single style, e.g. a global scalar and a global vector.
+produces (e.g., a per-atom vector).  Some fixes produce more than one
+kind of a single style (e.g., a global scalar and a global vector).
 
 When a fix quantity is accessed, as in many of the output commands
 discussed below, it can be referenced via the following bracket
 notation, where ID is the ID of the fix:
 
 +-------------+--------------------------------------------+
-| f_ID       | entire scalar, vector, or array             |
+| f_ID        | entire scalar, vector, or array            |
 +-------------+--------------------------------------------+
-| f_ID[I]    | one element of vector, one column of array  |
+| f_ID[I]     | one element of vector, one column of array |
 +-------------+--------------------------------------------+
-| f_ID[I][J] | one element of array                        |
+| f_ID[I][J]  | one element of array                       |
 +-------------+--------------------------------------------+
 
 In other words, using one bracket reduces the dimension of the
-quantity once (vector -> scalar, array -> vector).  Using two brackets
-reduces the dimension twice (array -> scalar).  Thus a command that
-uses scalar fix values as input can also process elements of a vector
-or array.
+quantity once (vector :math:`\to` scalar, array :math:`\to` vector).  Using two
+brackets reduces the dimension twice (array :math:`\to` scalar).  Thus, a
+command that uses scalar fix values as input can also process elements of a
+vector or array.
 
-Note that commands and :doc:`variables <variable>` which use fix
-quantities typically do not allow for all kinds, e.g. a command may
-require a vector of values, not a scalar.  This means there is no
+Note that commands and :doc:`variables <variable>` that use fix
+quantities typically do not allow for all kinds (e.g., a command may
+require a vector of values, not a scalar), and even if they do, the context
+in which they are called can be used to resolve which output is being
+requested.  This means there is no
 ambiguity about referring to a fix quantity as f_ID even if it
 produces, for example, both a scalar and vector.  The doc pages for
 various commands explain the details.
@@ -128,34 +130,37 @@ various commands explain the details.
 In LAMMPS, the values generated by a fix can be used in several ways:
 
 * Global values can be output via the :doc:`thermo_style custom <thermo_style>` or :doc:`fix ave/time <fix_ave_time>` command.
-  Or the values can be referenced in a :doc:`variable equal <variable>` or
-  :doc:`variable atom <variable>` command.
-* Per-atom values can be output via the :doc:`dump custom <dump>` command.
-  Or they can be time-averaged via the :doc:`fix ave/atom <fix_ave_atom>`
+  Alternatively, the values can be referenced in an
+  :doc:`equal-style variable <variable>` command.
+* Per-atom values can be output via the :doc:`dump custom <dump>` command,
+  or they can be time-averaged via the :doc:`fix ave/atom <fix_ave_atom>`
   command or reduced by the :doc:`compute reduce <compute_reduce>`
-  command.  Or the per-atom values can be referenced in an :doc:`atom-style variable <variable>`.
-* Local values can be reduced by the :doc:`compute reduce <compute_reduce>` command, or histogrammed by the :doc:`fix ave/histo <fix_ave_histo>` command.
+  command.  Alternatively, per-atom values can be referenced in an
+  :doc:`atom-style variable <variable>`.
+* Local values can be reduced by the :doc:`compute reduce <compute_reduce>`
+  command or histogrammed by the :doc:`fix ave/histo <fix_ave_histo>` command.
+  They can also be output by the :doc:`dump local <dump>` command.
 
 See the :doc:`Howto output <Howto_output>` page for a summary of
 various LAMMPS output options, many of which involve fixes.
 
 The results of fixes that calculate global quantities can be either
 "intensive" or "extensive" values.  Intensive means the value is
-independent of the number of atoms in the simulation,
-e.g. temperature.  Extensive means the value scales with the number of
-atoms in the simulation, e.g. total rotational kinetic energy.
+independent of the number of atoms in the simulation
+(e.g., temperature).  Extensive means the value scales with the number of
+atoms in the simulation (e.g., total rotational kinetic energy).
 :doc:`Thermodynamic output <thermo_style>` will normalize extensive
 values by the number of atoms in the system, depending on the
 "thermo_modify norm" setting.  It will not normalize intensive values.
-If a fix value is accessed in another way, e.g. by a
-:doc:`variable <variable>`, you may want to know whether it is an
-intensive or extensive value.  See the page for individual fixes
+If a fix value is accessed in another way (e.g., by a
+:doc:`variable <variable>`), you may want to know whether it is an
+intensive or extensive value.  See the page for individual fix styles
 for further info.
 
 ----------
 
-Each fix style has its own page which describes its arguments and
-what it does, as listed below.  Here is an alphabetic list of fix
+Each fix style has its own page that describes its arguments and
+what it does, as listed below.  Here is an alphabetical list of fix
 styles available in LAMMPS.  They are also listed in more compact form
 on the :doc:`Commands fix <Commands_fix>` doc page.
 
@@ -179,7 +184,7 @@ accelerated styles exist.
 * :doc:`ave/atom <fix_ave_atom>` - compute per-atom time-averaged quantities
 * :doc:`ave/chunk <fix_ave_chunk>` - compute per-chunk time-averaged quantities
 * :doc:`ave/correlate <fix_ave_correlate>` - compute/output time correlations
-* :doc:`ave/correlate/long <fix_ave_correlate_long>` -
+* :doc:`ave/correlate/long <fix_ave_correlate_long>` - alternative to :doc:`ave/correlate <fix_ave_correlate>` that allows efficient calculation over long time windows
 * :doc:`ave/histo <fix_ave_histo>` - compute/output time-averaged histograms
 * :doc:`ave/histo/weight <fix_ave_histo>` - weighted version of fix ave/histo
 * :doc:`ave/time <fix_ave_time>` - compute/output global time-averaged quantities
@@ -216,10 +221,10 @@ accelerated styles exist.
 * :doc:`electrode/thermo <fix_electrode_conp>` - apply thermo-potentiostat
 * :doc:`electron/stopping <fix_electron_stopping>` - electronic stopping power as a friction force
 * :doc:`electron/stopping/fit <fix_electron_stopping>` - electronic stopping power as a friction force
-* :doc:`enforce2d <fix_enforce2d>` - zero out z-dimension velocity and force
-* :doc:`eos/cv <fix_eos_cv>` -
-* :doc:`eos/table <fix_eos_table>` -
-* :doc:`eos/table/rx <fix_eos_table_rx>` -
+* :doc:`enforce2d <fix_enforce2d>` - zero out *z*-dimension velocity and force
+* :doc:`eos/cv <fix_eos_cv>` - applies a mesoparticle equation of state to relate the particle internal energy to the particle internal temperature
+* :doc:`eos/table <fix_eos_table>` - applies a tabulated mesoparticle equation of state to relate the particle internal energy to the particle internal temperature
+* :doc:`eos/table/rx <fix_eos_table_rx>` - applies a tabulated mesoparticle equation of state to relate the concentration-dependent particle internal energy to the particle internal temperature
 * :doc:`evaporate <fix_evaporate>` - remove atoms from simulation periodically
 * :doc:`external <fix_external>` - callback to an external driver program
 * :doc:`ffl <fix_ffl>` - apply a Fast-Forward Langevin equation thermostat
@@ -243,9 +248,9 @@ accelerated styles exist.
 * :doc:`langevin/eff <fix_langevin_eff>` - Langevin temperature control for the electron force field model
 * :doc:`langevin/spin <fix_langevin_spin>` - Langevin temperature control for a spin or spin-lattice system
 * :doc:`latte <fix_latte>` - wrapper on LATTE density-functional tight-binding code
-* :doc:`lb/fluid <fix_lb_fluid>` -
-* :doc:`lb/momentum <fix_lb_momentum>` -
-* :doc:`lb/viscous <fix_lb_viscous>` -
+* :doc:`lb/fluid <fix_lb_fluid>` - lattice-Boltzmann fluid on a uniform mesh
+* :doc:`lb/momentum <fix_lb_momentum>` - :doc:`fix momentum <fix_momentum>` replacement for use with a lattice-Boltzmann fluid
+* :doc:`lb/viscous <fix_lb_viscous>` - :doc:`fix viscous <fix_viscous>` replacement for use with a lattice-Boltzmann fluid
 * :doc:`lineforce <fix_lineforce>` - constrain atoms to move in a line
 * :doc:`manifoldforce <fix_manifoldforce>` - restrain atoms to a manifold during minimization
 * :doc:`mdi/qm <fix_mdi_qm>` - LAMMPS operates as driver for a quantum code via the MolSSI Driver Interface (MDI)
@@ -286,8 +291,8 @@ accelerated styles exist.
 * :doc:`nve/eff <fix_nve_eff>` - NVE for  nuclei and electrons in the electron force field model
 * :doc:`nve/limit <fix_nve_limit>` - NVE with limited step length
 * :doc:`nve/line <fix_nve_line>` - NVE for line segments
-* :doc:`nve/manifold/rattle <fix_nve_manifold_rattle>` -
-* :doc:`nve/noforce <fix_nve_noforce>` - NVE without forces (v only)
+* :doc:`nve/manifold/rattle <fix_nve_manifold_rattle>` - NVE time integration for atoms constrained to a curved surface (manifold)
+* :doc:`nve/noforce <fix_nve_noforce>` - NVE without forces (update positions only)
 * :doc:`nve/sphere <fix_nve_sphere>` - NVE for spherical particles
 * :doc:`nve/bpm/sphere <fix_nve_bpm_sphere>` - NVE for spherical particles used in the BPM package
 * :doc:`nve/spin <fix_nve_spin>` - NVE for a spin or spin-lattice system
@@ -297,7 +302,7 @@ accelerated styles exist.
 * :doc:`nvt/asphere <fix_nvt_asphere>` - NVT for aspherical particles
 * :doc:`nvt/body <fix_nvt_body>` - NVT for body particles
 * :doc:`nvt/eff <fix_nh_eff>` - NVE for  nuclei and electrons in the electron force field model
-* :doc:`nvt/manifold/rattle <fix_nvt_manifold_rattle>` -
+* :doc:`nvt/manifold/rattle <fix_nvt_manifold_rattle>` - NVT time integration for atoms constrained to a curved surface (manifold)
 * :doc:`nvt/sllod <fix_nvt_sllod>` - NVT for NEMD with SLLOD equations
 * :doc:`nvt/sllod/eff <fix_nvt_sllod_eff>` - NVT for NEMD with SLLOD equations for the electron force field model
 * :doc:`nvt/sphere <fix_nvt_sphere>` - NVT for spherical particles
@@ -312,17 +317,17 @@ accelerated styles exist.
 * :doc:`planeforce <fix_planeforce>` - constrain atoms to move in a plane
 * :doc:`plumed <fix_plumed>` - wrapper on PLUMED free energy library
 * :doc:`poems <fix_poems>` - constrain clusters of atoms to move as coupled rigid bodies
-* :doc:`polarize/bem/gmres <fix_polarize>` -
-* :doc:`polarize/bem/icc <fix_polarize>` -
-* :doc:`polarize/functional <fix_polarize>` -
+* :doc:`polarize/bem/gmres <fix_polarize>` - compute induced charges at the interface between impermeable media with different dielectric constants with generalized minimum residual (GMRES)
+* :doc:`polarize/bem/icc <fix_polarize>` - compute induced charges at the interface between impermeable media with different dielectric constants with the successive over-relaxation algorithm
+* :doc:`polarize/functional <fix_polarize>` - compute induced charges at the interface between impermeable media with different dielectric constants with the energy variational approach
 * :doc:`pour <fix_pour>` - pour new atoms/molecules into a granular simulation domain
-* :doc:`precession/spin <fix_precession_spin>` -
+* :doc:`precession/spin <fix_precession_spin>` - apply a precession torque to each magnetic spin
 * :doc:`press/berendsen <fix_press_berendsen>` - pressure control by Berendsen barostat
 * :doc:`print <fix_print>` - print text and variables during a simulation
 * :doc:`propel/self <fix_propel_self>` - model self-propelled particles
 * :doc:`property/atom <fix_property_atom>` - add customized per-atom values
 * :doc:`python/invoke <fix_python_invoke>` - call a Python function during a simulation
-* :doc:`python/move <fix_python_move>` -  call a Python function during a simulation run
+* :doc:`python/move <fix_python_move>` - move particles using a Python function during a simulation run
 * :doc:`qbmsst <fix_qbmsst>` - quantum bath multi-scale shock technique time integrator
 * :doc:`qeq/comb <fix_qeq_comb>` - charge equilibration for COMB potential
 * :doc:`qeq/dynamic <fix_qeq>` - charge equilibration via dynamic method
@@ -350,21 +355,21 @@ accelerated styles exist.
 * :doc:`rigid/nvt <fix_rigid>` - constrain one or more clusters of atoms to move as a rigid body with NVT integration
 * :doc:`rigid/nvt/small <fix_rigid>` - constrain many small clusters of atoms to move as a rigid body with NVT integration
 * :doc:`rigid/small <fix_rigid>` - constrain many small clusters of atoms to move as a rigid body with NVE integration
-* :doc:`rx <fix_rx>` -
-* :doc:`saed/vtk <fix_saed_vtk>` -
+* :doc:`rx <fix_rx>` - solve reaction kinetic ODEs for a defined reaction set
+* :doc:`saed/vtk <fix_saed_vtk>` - time-average the intensities from :doc:`compute saed <compute_saed>`
 * :doc:`setforce <fix_setforce>` - set the force on each atom
 * :doc:`setforce/spin <fix_setforce>` - set magnetic precession vectors on each atom
 * :doc:`shake <fix_shake>` - SHAKE constraints on bonds and/or angles
 * :doc:`shardlow <fix_shardlow>` - integration of DPD equations of motion using the Shardlow splitting
 * :doc:`smd <fix_smd>` - applied a steered MD force to a group
-* :doc:`smd/adjust_dt <fix_smd_adjust_dt>` -
-* :doc:`smd/integrate_tlsph <fix_smd_integrate_tlsph>` -
-* :doc:`smd/integrate_ulsph <fix_smd_integrate_ulsph>` -
-* :doc:`smd/move_tri_surf <fix_smd_move_triangulated_surface>` -
-* :doc:`smd/setvel <fix_smd_setvel>` -
-* :doc:`smd/wall_surface <fix_smd_wall_surface>` -
+* :doc:`smd/adjust_dt <fix_smd_adjust_dt>` - calculate a new stable time increment for use with SMD integrators
+* :doc:`smd/integrate_tlsph <fix_smd_integrate_tlsph>` - explicit time integration with total Lagrangian SPH pair style
+* :doc:`smd/integrate_ulsph <fix_smd_integrate_ulsph>` - explicit time integration with updated Lagrangian SPH pair style
+* :doc:`smd/move_tri_surf <fix_smd_move_triangulated_surface>` - update position and velocity near rigid surfaces using SPH integrators
+* :doc:`smd/setvel <fix_smd_setvel>` - sets each velocity component, ignoring forces, for Smooth Mach Dynamics
+* :doc:`smd/wall_surface <fix_smd_wall_surface>` - create a rigid wall with a triangulated surface for use in Smooth Mach Dynamics
 * :doc:`sph <fix_sph>` - time integration for SPH/DPDE particles
-* :doc:`sph/stationary <fix_sph_stationary>` -
+* :doc:`sph/stationary <fix_sph_stationary>` - update energy and density but not position or velocity in Smooth Particle Hydrodynamics
 * :doc:`spring <fix_spring>` - apply harmonic spring force to group of atoms
 * :doc:`spring/chunk <fix_spring_chunk>` - apply harmonic spring force to each chunk of atoms
 * :doc:`spring/rg <fix_spring_rg>` - spring on radius of gyration of group of atoms
@@ -372,7 +377,7 @@ accelerated styles exist.
 * :doc:`srd <fix_srd>` - stochastic rotation dynamics (SRD)
 * :doc:`store/force <fix_store_force>` - store force on each atom
 * :doc:`store/state <fix_store_state>` - store attributes for each atom
-* :doc:`tdpd/source <fix_dpd_source>` -
+* :doc:`tdpd/source <fix_dpd_source>` - add external concentration source
 * :doc:`temp/berendsen <fix_temp_berendsen>` - temperature control by Berendsen thermostat
 * :doc:`temp/csld <fix_temp_csvr>` - canonical sampling thermostat with Langevin dynamics
 * :doc:`temp/csvr <fix_temp_csvr>` - canonical sampling thermostat with Hamiltonian dynamics
@@ -381,27 +386,27 @@ accelerated styles exist.
 * :doc:`tfmc <fix_tfmc>` - perform force-bias Monte Carlo with time-stamped method
 * :doc:`tgnvt/drude <fix_tgnh_drude>` - NVT time integration for Drude polarizable model via temperature-grouped Nose-Hoover
 * :doc:`tgnpt/drude <fix_tgnh_drude>` - NPT time integration for Drude polarizable model via temperature-grouped Nose-Hoover
-* :doc:`thermal/conductivity <fix_thermal_conductivity>` - Muller-Plathe kinetic energy exchange for thermal conductivity calculation
-* :doc:`ti/spring <fix_ti_spring>` -
+* :doc:`thermal/conductivity <fix_thermal_conductivity>` - Mueller-Plathe kinetic energy exchange for thermal conductivity calculation
+* :doc:`ti/spring <fix_ti_spring>` - perform thermodynamic integration between a solid and an Einstein crystal
 * :doc:`tmd <fix_tmd>` - guide a group of atoms to a new configuration
 * :doc:`ttm <fix_ttm>` - two-temperature model for electronic/atomic coupling (replicated grid)
 * :doc:`ttm/grid <fix_ttm>` - two-temperature model for electronic/atomic coupling (distributed grid)
 * :doc:`ttm/mod <fix_ttm>` - enhanced two-temperature model with additional options
-* :doc:`tune/kspace <fix_tune_kspace>` - auto-tune KSpace parameters
-* :doc:`vector <fix_vector>` - accumulate a global vector every N timesteps
-* :doc:`viscosity <fix_viscosity>` - Muller-Plathe momentum exchange for viscosity calculation
+* :doc:`tune/kspace <fix_tune_kspace>` - auto-tune :math:`k`-space parameters
+* :doc:`vector <fix_vector>` - accumulate a global vector every *N* timesteps
+* :doc:`viscosity <fix_viscosity>` - Mueller-Plathe momentum exchange for viscosity calculation
 * :doc:`viscous <fix_viscous>` - viscous damping for granular simulations
 * :doc:`viscous/sphere <fix_viscous_sphere>` - viscous damping on angular velocity for granular simulations
-* :doc:`wall/body/polygon <fix_wall_body_polygon>` -
-* :doc:`wall/body/polyhedron <fix_wall_body_polyhedron>` -
+* :doc:`wall/body/polygon <fix_wall_body_polygon>` - time integration for body particles of style :doc:`rounded/polygon <Howto_body>`
+* :doc:`wall/body/polyhedron <fix_wall_body_polyhedron>` - time integration for body particles of style :doc:`rounded/polyhedron <Howto_body>`
 * :doc:`wall/colloid <fix_wall>` - Lennard-Jones wall interacting with finite-size particles
 * :doc:`wall/ees <fix_wall_ees>` - wall for ellipsoidal particles
 * :doc:`wall/gran <fix_wall_gran>` - frictional wall(s) for granular simulations
-* :doc:`wall/gran/region <fix_wall_gran_region>` -
+* :doc:`wall/gran/region <fix_wall_gran_region>` - :doc:`fix wall/region <fix_wall_region>` equivalent for use with granular particles
 * :doc:`wall/harmonic <fix_wall>` - harmonic spring wall
-* :doc:`wall/lj1043 <fix_wall>` - Lennard-Jones 10-4-3 wall
-* :doc:`wall/lj126 <fix_wall>` - Lennard-Jones 12-6 wall
-* :doc:`wall/lj93 <fix_wall>` - Lennard-Jones 9-3 wall
+* :doc:`wall/lj1043 <fix_wall>` - Lennard-Jones 10--4--3 wall
+* :doc:`wall/lj126 <fix_wall>` - Lennard-Jones 12--6 wall
+* :doc:`wall/lj93 <fix_wall>` - Lennard-Jones 9--3 wall
 * :doc:`wall/morse <fix_wall>` - Morse potential wall
 * :doc:`wall/piston <fix_wall_piston>` - moving reflective piston wall
 * :doc:`wall/reflect <fix_wall_reflect>` - reflecting wall(s)
@@ -415,7 +420,8 @@ Restrictions
 """"""""""""
 
 Some fix styles are part of specific packages.  They are only enabled
-if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.  The doc pages for
+if LAMMPS was built with that package.  See the
+:doc:`Build package <Build_package>` page for more info.  The doc pages for
 individual fixes tell if it is part of a package.
 
 Related commands
diff --git a/doc/src/fix_accelerate_cos.rst b/doc/src/fix_accelerate_cos.rst
index 904e853ad8..0b31a88915 100644
--- a/doc/src/fix_accelerate_cos.rst
+++ b/doc/src/fix_accelerate_cos.rst
@@ -6,8 +6,7 @@ fix accelerate/cos command
 Syntax
 """"""
 
-
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID accelerate value
 
@@ -19,7 +18,6 @@ Syntax
 Examples
 """"""""
 
-
 .. code-block:: LAMMPS
 
    fix 1 all accelerate/cos 0.02e-5
@@ -34,8 +32,8 @@ The acceleration is a periodic function along the z-direction:
 
    a_{x}(z) = A \cos \left(\frac{2 \pi z}{l_{z}}\right)
 
-where :math:`A` is the acceleration amplitude, :math:`l_z` is the z-length
-of the simulation box.
+where :math:`A` is the acceleration amplitude, :math:`l_z` is the
+:math:`z`-length of the simulation box.
 At steady state, the acceleration generates a velocity profile:
 
 .. math::
@@ -49,17 +47,18 @@ shear viscosity :math:`\eta` by:
 
    V = \frac{A \rho}{\eta}\left(\frac{l_{z}}{2 \pi}\right)^{2}
 
-
 and it can be obtained from ensemble average of the velocity profile:
 
 .. math::
 
-   V = \frac{\sum_i 2 m_{i} v_{i, x} \cos \left(\frac{2 \pi z_i}{l_{z}}\right)}{\sum_i m_{i}}
+   V = \frac{\sum\limits_i 2 m_{i} v_{i, x} \cos \left(\frac{2 \pi z_i}{l_{z}}\right)}{\sum\limits_i m_{i}},
 
-where :math:`m_i`, :math:`v_{i,x}` and :math:`z_i` are the mass,
-x-component velocity and z coordinate of a particle.
+where :math:`m_i`, :math:`v_{i,x}`, and :math:`z_i` are the mass,
+:math:`x`-component velocity, and :math:`z`-coordinate of a particle,
+respectively.
 
-The velocity amplitude :math:`V` can be calculated with :doc:`compute viscosity/cos <compute_viscosity_cos>`,
+The velocity amplitude :math:`V` can be calculated with
+:doc:`compute viscosity/cos <compute_viscosity_cos>`,
 which enables viscosity calculation with periodic perturbation method,
 as described by :ref:`Hess<Hess2>`.
 Because the applied acceleration drives the system away from equilibration,
@@ -79,15 +78,17 @@ Restart, fix_modify, output, run start/stop, minimize info
 
 No information about this fix is written to binary restart files.
 None of the fix_modify options are relevant to this fix.
-No global or per-atom quantities are stored by this fix for access by various output commands.
-No parameter of this fix can be used with the start/stop keywords of the run command.
+No global or per-atom quantities are stored by this fix for access by various
+output commands.  No parameter of this fix can be used with the start/stop
+keywords of the run command.
 This fix is not invoked during energy minimization.
 
 Restrictions
 """"""""""""
 
 This command is only available when LAMMPS was built with the MISC package.
-Since this fix depends on the z-coordinate of atoms, it cannot be used in 2d simulations.
+Since this fix depends on the :math:`z`-coordinate of atoms, it cannot be used
+in 2d simulations.
 
 Related commands
 """"""""""""""""
@@ -96,10 +97,10 @@ Related commands
 
 Default
 """""""
- none
+none
 
 ----------
 
 .. _Hess2:
 
-**(Hess)** Hess, B. The Journal of Chemical Physics 2002, 116 (1), 209-217.
+**(Hess)** Hess, B. Journal of Chemical Physics 2002, 116 (1), 209--217.
diff --git a/doc/src/fix_acks2_reaxff.rst b/doc/src/fix_acks2_reaxff.rst
index c8804497e7..9f7cc5303d 100644
--- a/doc/src/fix_acks2_reaxff.rst
+++ b/doc/src/fix_acks2_reaxff.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *acks2/reaxff/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID acks2/reaxff Nevery cutlo cuthi tolerance params args
 
@@ -37,10 +37,10 @@ Examples
 Description
 """""""""""
 
-Perform the atom-condensed Kohn-Sham DFT to second order (ACKS2) charge
+Perform the atom-condensed Kohn--Sham DFT to second order (ACKS2) charge
 equilibration method as described in :ref:`(Verstraelen) <Verstraelen>`.
 ACKS2 impedes unphysical long-range charge transfer sometimes seen with
-QEq (e.g. for dissociation of molecules), at increased computational
+QEq (e.g., for dissociation of molecules), at increased computational
 cost.  It is typically used in conjunction with the ReaxFF force field
 model as implemented in the :doc:`pair_style reaxff <pair_reaxff>`
 command, but it can be used with any potential in LAMMPS, so long as it
@@ -71,7 +71,8 @@ potential in eV, *gamma*, the valence orbital exponent, and *bcut*, the
 bond cutoff distance.  Note that these 4 quantities are also in the
 ReaxFF potential file, except that eta is defined here as twice the eta
 value in the ReaxFF file. Note that unlike the rest of LAMMPS, the units
-of this fix are hard-coded to be A, eV, and electronic charge.
+of this fix are hard-coded to be :math:`\mathrm{\mathring{A}}`, eV, and
+electronic charge.
 
 The optional *maxiter* keyword allows changing the max number
 of iterations in the linear solver. The default value is 200.
@@ -110,7 +111,7 @@ LAMMPS was built with that package. See the :doc:`Build package
 
 This fix does not correctly handle interactions involving multiple
 periodic images of the same atom.  Hence, it should not be used for
-periodic cell dimensions less than 10 angstroms.
+periodic cell dimensions less than :math:`10~\mathrm{\mathring{A}}`.
 
 This fix may be used in combination with :doc:`fix efield <fix_efield>`
 and will apply the external electric field during charge equilibration,
@@ -132,7 +133,7 @@ maxiter 200
 
 .. _O'Hearn:
 
-**(O'Hearn)** O'Hearn, Alperen, Aktulga, SIAM J. Sci. Comput., 42(1), C1-C22 (2020).
+**(O'Hearn)** O'Hearn, Alperen, Aktulga, SIAM J. Sci. Comput., 42(1), C1--C22 (2020).
 
 .. _Verstraelen:
 
diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst
index 625a5b01d0..a0c9c5edea 100644
--- a/doc/src/fix_adapt.rst
+++ b/doc/src/fix_adapt.rst
@@ -6,7 +6,7 @@ fix adapt command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID adapt N attribute args ... keyword value ...
 
@@ -19,24 +19,24 @@ Syntax
   .. parsed-literal::
 
        *pair* args = pstyle pparam I J v_name
-         pstyle = pair style name, e.g. lj/cut
+         pstyle = pair style name (e.g., lj/cut)
          pparam = parameter to adapt over time
          I,J = type pair(s) to set parameter for
          v_name = variable with name that calculates value of pparam
        *bond* args = bstyle bparam I v_name
-         bstyle = bond style name, e.g. harmonic
+         bstyle = bond style name (e.g., harmonic)
          bparam = parameter to adapt over time
          I = type bond to set parameter for
          v_name = variable with name that calculates value of bparam
        *angle* args = astyle aparam I v_name
-         astyle = angle style name, e.g. harmonic
+         astyle = angle style name (e.g., harmonic)
          aparam = parameter to adapt over time
          I = type angle to set parameter for
          v_name = variable with name that calculates value of aparam
        *kspace* arg = v_name
-         v_name = variable with name that calculates scale factor on K-space terms
+         v_name = variable with name that calculates scale factor on :math:`k`-space terms
        *atom* args = atomparam v_name
-         atomparam = parameter to adapt over time
+         atomparam = *charge* or *diameter* or *diameter/disc* = parameter to adapt over time
          v_name = variable with name that calculates value of atomparam
 
 * zero or more keyword/value pairs may be appended
@@ -44,15 +44,15 @@ Syntax
 
   .. parsed-literal::
 
-       *scale* value = *no* or *yes*
-         *no* = the variable value is the new setting
-         *yes* = the variable value multiplies the original setting
-       *reset* value = *no* or *yes*
-         *no* = values will remain altered at the end of a run
-         *yes* = reset altered values to their original values at the end of a run
-       *mass* value = *no* or *yes*
-         *no* = mass is not altered by changes in diameter
-         *yes* = mass is altered by changes in diameter
+     *scale* value = *no* or *yes*
+       *no* = the variable value is the new setting
+       *yes* = the variable value multiplies the original setting
+     *reset* value = *no* or *yes*
+       *no* = values will remain altered at the end of a run
+       *yes* = reset altered values to their original values at the end of a run
+     *mass* value = *no* or *yes*
+       *no* = mass is not altered by changes in diameter
+       *yes* = mass is altered by changes in diameter
 
 Examples
 """"""""
@@ -70,22 +70,22 @@ Examples
 Description
 """""""""""
 
-Change or adapt one or more specific simulation attributes or settings
-over time as a simulation runs.  Pair potential and K-space and atom
-attributes which can be varied by this fix are discussed below.  Many
-other fixes can also be used to time-vary simulation parameters,
-e.g. the "fix deform" command will change the simulation box
-size/shape and the "fix move" command will change atom positions and
-velocities in a prescribed manner.  Also note that many commands allow
-variables as arguments for specific parameters, if described in that
+Change or adapt one or more specific simulation attributes or settings over
+time as a simulation runs.  Pair potential and :math:`k`-space and atom
+attributes which can be varied by this fix are discussed below.  Many other
+fixes can also be used to time-vary simulation parameters (e.g., the
+:doc:`fix deform <fix_deform>` command will change the simulation box
+size/shape and the :doc:`fix move <fix_move>` command will change atom
+positions and velocities in a prescribed manner).  Also note that many commands
+allow variables as arguments for specific parameters, if described in that
 manner on their doc pages.  An equal-style variable can calculate a
-time-dependent quantity, so this is another way to vary a simulation
-parameter over time.
+time-dependent quantity, so this is another way to vary a simulation parameter
+over time.
 
-If *N* is specified as 0, the specified attributes are only changed
+If :math:`N` is specified as 0, the specified attributes are only changed
 once, before the simulation begins.  This is all that is needed if the
-associated variables are not time-dependent.  If *N* > 0, then changes
-are made every *N* steps during the simulation, presumably with a
+associated variables are not time-dependent.  If :math:`N > 0`, then changes
+are made every :math:`N` steps during the simulation, presumably with a
 variable that is time-dependent.
 
 Depending on the value of the *reset* keyword, attributes changed by
@@ -98,9 +98,9 @@ If the *scale* keyword is set to *no*, which is the default, then
 the value of the altered parameter will be whatever the variable
 generates.  If the *scale* keyword is set to *yes*, then the value
 of the altered parameter will be the initial value of that parameter
-multiplied by whatever the variable generates.  I.e. the variable is
+multiplied by whatever the variable generates (i.e., the variable is
 now a "scale factor" applied in (presumably) a time-varying fashion to
-the parameter.
+the parameter).
 
 Note that whether scale is *no* or *yes*, internally, the parameters
 themselves are actually altered by this fix.  Make sure you use the
@@ -120,8 +120,8 @@ The *pstyle* argument is the name of the pair style.  If
 :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is used,
 *pstyle* should be a sub-style name.  If there are multiple
 sub-styles using the same pair style, then *pstyle* should be specified
-as "style:N" where N is which instance of the pair style you wish to
-adapt, e.g. the first, second, etc.  For example, *pstyle* could be
+as "style:N", where :math:`N` is which instance of the pair style you wish to
+adapt (e.g., the first or second).  For example, *pstyle* could be
 specified as "soft" or "lubricate" or "lj/cut:1" or "lj/cut:2".  The
 *pparam* argument is the name of the parameter to change.  This is the
 current list of pair styles and parameters that can be varied by this
@@ -216,60 +216,61 @@ formulas for the meaning of these parameters:
    to this list.  All it typically takes is adding an extract() method to
    the pair\_\*.cpp file associated with the potential.
 
-Some parameters are global settings for the pair style, e.g. the
-viscosity setting "mu" for :doc:`pair_style lubricate <pair_lubricate>`.
-Other parameters apply to atom type pairs within the pair style,
-e.g. the prefactor "a" for :doc:`pair_style soft <pair_soft>`.
+Some parameters are global settings for the pair style (e.g., the
+viscosity setting "mu" for :doc:`pair_style lubricate <pair_lubricate>`).
+Other parameters apply to atom type pairs within the pair style (e.g., the
+prefactor :math:`a` for :doc:`pair_style soft <pair_soft>`).
 
 Note that for many of the potentials, the parameter that can be varied
 is effectively a prefactor on the entire energy expression for the
-potential, e.g. the lj/cut epsilon.  The parameters listed as "scale"
+potential (e.g., the lj/cut epsilon).  The parameters listed as "scale"
 are exactly that, since the energy expression for the
 :doc:`coul/cut <pair_coul>` potential (for example) has no labeled
 prefactor in its formula.  To apply an effective prefactor to some
 potentials, multiple parameters need to be altered.  For example, the
-:doc:`Buckingham potential <pair_buck>` needs both the A and C terms
-altered together.  To scale the Buckingham potential, you should thus
-list the pair style twice, once for A and once for C.
+:doc:`Buckingham potential <pair_buck>` needs both the :math:`A` and
+:math:`C` terms altered together.  To scale the Buckingham potential, you
+should thus list the pair style twice, once for :math:`A` and once for
+:math:`C`.
 
-If a type pair parameter is specified, the *I* and *J* settings should
-be specified to indicate which type pairs to apply it to.  If a global
-parameter is specified, the *I* and *J* settings still need to be
+If a type pair parameter is specified, the :math:`I` and :math:`J` settings
+should be specified to indicate which type pairs to apply it to.  If a global
+parameter is specified, the :math:`I` and :math:`J` settings still need to be
 specified, but are ignored.
 
-Similar to the :doc:`pair_coeff command <pair_coeff>`, I and J can be
-specified in one of two ways.  Explicit numeric values can be used for
-each, as in the first example above.  I <= J is required.  LAMMPS sets
-the coefficients for the symmetric J,I interaction to the same values.
+Similar to the :doc:`pair_coeff command <pair_coeff>`, :math:`I` and :math:`J`
+can be specified in one of two ways.  Explicit numeric values can be used for
+each, as in the first example above.  :math:`I \le J` is required.  LAMMPS sets
+the coefficients for the symmetric :math:`J,I` interaction to the same values.
 
 A wild-card asterisk can be used in place of or in conjunction with
-the I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N =
-the number of atom types, then an asterisk with no numeric values
-means all types from 1 to N.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from n to N
+the :math:`I,J` arguments to set the coefficients for multiple pairs of atom
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N`
+is the number of atom types, then an asterisk with no numeric values
+means all types from 1 to :math:`N`.  A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
+(inclusive).  Note that only type pairs with :math:`I \le J` are considered; if
+asterisks imply type pairs where :math:`J < I`, they are ignored.
 
-IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay
+IMPORTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay
 <pair_hybrid>` is being used, then the *pstyle* will be a sub-style
-name.  You must specify I,J arguments that correspond to type pair
+name.  You must specify :math:`I,J` arguments that correspond to type pair
 values defined (via the :doc:`pair_coeff <pair_coeff>` command) for
 that sub-style.
 
 The *v_name* argument for keyword *pair* is the name of an
-:doc:`equal-style variable <variable>` which will be evaluated each
-time this fix is invoked to set the parameter to a new value.  It
-should be specified as v_name, where name is the variable name.
-Equal-style variables can specify formulas with various mathematical
-functions, and include :doc:`thermo_style <thermo_style>` command
-keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify parameters that change as a function
-of time or span consecutive runs in a continuous fashion.  For the
-latter, see the *start* and *stop* keywords of the :doc:`run <run>`
-command and the *elaplong* keyword of :doc:`thermo_style custom
-<thermo_style>` for details.
+:doc:`equal-style variable <variable>` which will be evaluated each time
+this fix is invoked to set the parameter to a new value.  It should be
+specified as v_name, where name is the variable name.  Equal-style
+variables can specify formulas with various mathematical functions, and
+include :doc:`thermo_style <thermo_style>` command keywords for the
+simulation box parameters and timestep and elapsed time.  Thus it is
+easy to specify parameters that change as a function of time or span
+consecutive runs in a continuous fashion.  For the latter, see the
+*start* and *stop* keywords of the :doc:`run <run>` command and the
+*elaplong* keyword of :doc:`thermo_style custom <thermo_style>` for
+details.
 
 For example, these commands would change the prefactor coefficient of
 the :doc:`pair_style soft <pair_soft>` potential from 10.0 to 30.0 in a
@@ -287,13 +288,13 @@ a bond coefficient over time, very similar to how the *pair* keyword
 operates. The only difference is that now a bond coefficient for a
 given bond type is adapted.
 
-A wild-card asterisk can be used in place of or in conjunction with
-the bond type argument to set the coefficients for multiple bond
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N =
-the number of bond types, then an asterisk with no numeric values
-means all types from 1 to N.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from n to N
-(inclusive).  A middle asterisk means all types from m to n
+A wild-card asterisk can be used in place of or in conjunction with the
+bond type argument to set the coefficients for multiple bond types.
+This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N` is
+the number of bond types, then an asterisk with no numeric values means
+all types from 1 to :math:`N`.  A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to
+:math:`N` (inclusive).  A middle asterisk means all types from m to n
 (inclusive).
 
 Currently *bond* does not support bond_style hybrid nor bond_style
@@ -323,13 +324,13 @@ an angle coefficient over time, very similar to how the *pair* keyword
 operates. The only difference is that now an angle coefficient for a
 given angle type is adapted.
 
-A wild-card asterisk can be used in place of or in conjunction with
-the angle type argument to set the coefficients for multiple angle
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N =
-the number of angle types, then an asterisk with no numeric values
-means all types from 1 to N.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from n to N
-(inclusive).  A middle asterisk means all types from m to n
+A wild-card asterisk can be used in place of or in conjunction with the
+angle type argument to set the coefficients for multiple angle types.
+This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N` is
+the number of angle types, then an asterisk with no numeric values means
+all types from 1 to :math:`N`.  A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to
+:math:`N` (inclusive).  A middle asterisk means all types from m to n
 (inclusive).
 
 Currently *angle* does not support angle_style hybrid nor angle_style
@@ -348,7 +349,7 @@ this fix uses to reset theta0 needs to generate values in radians.
 ----------
 
 The *kspace* keyword used the specified variable as a scale factor on
-the energy, forces, virial calculated by whatever K-Space solver is
+the energy, forces, virial calculated by whatever :math:`k`-space solver is
 defined by the :doc:`kspace_style <kspace_style>` command.  If the
 variable has a value of 1.0, then the solver is unaltered.
 
@@ -373,17 +374,17 @@ with equal-style variables.  The new value is assigned to the
 corresponding attribute for all atoms in the fix group.
 
 If the atom parameter is *diameter* and per-atom density and per-atom
-mass are defined for particles (e.g. :doc:`atom_style granular
+mass are defined for particles (e.g., :doc:`atom_style granular
 <atom_style>`), then the mass of each particle is, by default, also
 changed when the diameter changes. The mass is set from the particle
 volume for 3d systems (density is assumed to stay constant). For 2d,
 the default is for LAMMPS to model particles with a radius attribute
 as spheres. However, if the atom parameter is *diameter/disc*, then the
 mass is set from the particle area (the density is assumed to be in
-mass/distance^2 units). The mass of the particle may also be kept constant
-if the *mass* keyword is set to *no*. This can be useful to account for
-diameter changes that do not involve mass changes, e.g., thermal expansion.
-
+mass/distance\ :math:`^2` units). The mass of the particle may also be kept
+constant if the *mass* keyword is set to *no*. This can be useful to account
+for diameter changes that do not involve mass changes (e.g., thermal
+expansion).
 
 For example, these commands would shrink the diameter of all granular
 particles in the "center" group from 1.0 to 0.1 in a linear fashion
@@ -405,11 +406,11 @@ their original values at the end of the last restarted run.
 
 Note that all the parameters changed by this fix are written into a
 restart file in their current changed state.  A new restarted
-simulation does not know their original time=0 values, unless the
+simulation does not know the original time=0 values, unless the
 input script explicitly resets the parameters (after the restart file
-is read), to their original values.
+is read) to the original values.
 
-Also note, that the time-dependent variable(s) used in the restart
+Also note that the time-dependent variable(s) used in the restart
 script should typically be written as a function of time elapsed since
 the original simulation began.
 
@@ -430,8 +431,8 @@ the one used in the original script.
 
 In a restarted run, if the *reset* keyword is set to *yes*, and the
 run ends in this script (as opposed to just writing more restart
-files, parameters will be restored to the values they were at the
-beginning of the run command in the restart script.  Which as
+files), parameters will be restored to the values they were at the
+beginning of the run command in the restart script, which as
 explained above, may or may not be the original values of the
 parameters.  Again, an exception is if the *atom* keyword is being
 used with *reset yes* (in all the runs). In that case, the original
diff --git a/doc/src/fix_adapt_fep.rst b/doc/src/fix_adapt_fep.rst
index affb893117..c35986de49 100644
--- a/doc/src/fix_adapt_fep.rst
+++ b/doc/src/fix_adapt_fep.rst
@@ -6,7 +6,7 @@ fix adapt/fep command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID adapt/fep N attribute args ... keyword value ...
 
@@ -19,7 +19,7 @@ Syntax
   .. parsed-literal::
 
        *pair* args = pstyle pparam I J v_name
-         pstyle = pair style name, e.g. lj/cut
+         pstyle = pair style name (e.g., lj/cut)
          pparam = parameter to adapt over time
          I,J = type pair(s) to set parameter for
          v_name = variable with name that calculates value of pparam
@@ -66,12 +66,12 @@ Change or adapt one or more specific simulation attributes or settings
 over time as a simulation runs.
 
 This is an enhanced version of the :doc:`fix adapt <fix_adapt>` command
-with two differences,
+with two differences:
 
 * It is possible to modify the charges of chosen atom types only,
   instead of scaling all the charges in the system.
-* There is a new option *after* for better compatibility with "fix
-  ave/time".
+* There is a new option *after* for better compatibility with
+  :doc:`fix ave/time <fix_ave_time>`.
 
 This version is suited for free energy calculations using
 :doc:`compute ti <compute_ti>` or :doc:`compute fep <compute_fep>`.
@@ -92,8 +92,8 @@ If the *scale* keyword is set to *no*, then the value the parameter is
 set to will be whatever the variable generates.  If the *scale*
 keyword is set to *yes*, then the value of the altered parameter will
 be the initial value of that parameter multiplied by whatever the
-variable generates.  I.e. the variable is now a "scale factor" applied
-in (presumably) a time-varying fashion to the parameter.  Internally,
+variable generates (i.e., the variable is now a "scale factor" applied
+in (presumably) a time-varying fashion to the parameter).  Internally,
 the parameters themselves are actually altered; make sure you use the
 *reset yes* option if you want the parameters to be restored to their
 initial values after the run.
@@ -188,7 +188,7 @@ styles and their energy formulas for the meaning of these parameters:
 
 Note that for many of the potentials, the parameter that can be varied
 is effectively a prefactor on the entire energy expression for the
-potential, e.g. the lj/cut epsilon.  The parameters listed as "scale"
+potential (e.g., the lj/cut epsilon).  The parameters listed as "scale"
 are exactly that, since the energy expression for the
 :doc:`coul/cut <pair_coul>` potential (for example) has no labeled
 prefactor in its formula.  To apply an effective prefactor to some
@@ -204,23 +204,23 @@ specified, but are ignored.
 
 Similar to the :doc:`pair_coeff command <pair_coeff>`, I and J can be
 specified in one of two ways.  Explicit numeric values can be used for
-each, as in the first example above.  I <= J is required.  LAMMPS sets
+each, as in the first example above.  :math:`I \le J` is required.  LAMMPS sets
 the coefficients for the symmetric J,I interaction to the same values.
 
 A wild-card asterisk can be used in place of or in conjunction with
-the I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the
-number of atom types, then an asterisk with no numeric values means
-all types from 1 to N.  A leading asterisk means all types from 1 to n
-(inclusive).  A trailing asterisk means all types from n to N
+the :math:`I,J` arguments to set the coefficients for multiple pairs of atom
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N` is
+the number of atom types, then an asterisk with no numeric values means
+all types from 1 to :math:`N`.  A leading asterisk means all types from 1 to n
+(inclusive).  A trailing asterisk means all types from m to :math:`N`
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
+(inclusive).  Note that only type pairs with :math:`I \le J` are considered; if
+asterisks imply type pairs where :math:`J < I`, they are ignored.
 
-IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is being used, then the *pstyle* will
-be a sub-style name.  You must specify I,J arguments that correspond
-to type pair values defined (via the :doc:`pair_coeff <pair_coeff>`
-command) for that sub-style.
+IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is
+being used, then the *pstyle* will be a sub-style name.  You must specify
+:math:`I,J` arguments that correspond to type pair values defined (via the
+:doc:`pair_coeff <pair_coeff>` command) for that sub-style.
 
 The *v_name* argument for keyword *pair* is the name of an
 :doc:`equal-style variable <variable>` which will be evaluated each time
@@ -232,8 +232,7 @@ simulation box parameters and timestep and elapsed time.  Thus it is
 easy to specify parameters that change as a function of time or span
 consecutive runs in a continuous fashion.  For the latter, see the
 *start* and *stop* keywords of the :doc:`run <run>` command and the
-*elaplong* keyword of :doc:`thermo_style custom <thermo_style>` for
-details.
+*elaplong* keyword of :doc:`thermo_style custom <thermo_style>` for details.
 
 For example, these commands would change the prefactor coefficient of
 the :doc:`pair_style soft <pair_soft>` potential from 10.0 to 30.0 in a
@@ -247,7 +246,7 @@ linear fashion over the course of a simulation:
 ----------
 
 The *kspace* keyword used the specified variable as a scale factor on
-the energy, forces, virial calculated by whatever K-Space solver is
+the energy, forces, virial calculated by whatever :math:`k`-space solver is
 defined by the :doc:`kspace_style <kspace_style>` command.  If the
 variable has a value of 1.0, then the solver is unaltered.
 
@@ -263,8 +262,8 @@ current list of atom parameters that can be varied by this fix:
 * charge = charge on particle
 * diameter = diameter of particle
 
-The *I* argument indicates which atom types are affected. A wild-card
-asterisk can be used in place of or in conjunction with the I argument
+The :math:`I` argument indicates which atom types are affected. A wild-card
+asterisk can be used in place of or in conjunction with the :math:`I` argument
 to set the coefficients for multiple atom types.
 
 The *v_name* argument of the *atom* keyword is the name of an
@@ -276,9 +275,9 @@ variables.  The new value is assigned to the corresponding attribute
 for all atoms in the fix group.
 
 If the atom parameter is *diameter* and per-atom density and per-atom
-mass are defined for particles (e.g. :doc:`atom_style granular <atom_style>`), then the mass of each particle is also
-changed when the diameter changes (density is assumed to stay
-constant).
+mass are defined for particles (e.g., :doc:`atom_style granular <atom_style>`),
+then the mass of each particle is also changed when the diameter changes
+(density is assumed to stay constant).
 
 For example, these commands would shrink the diameter of all granular
 particles in the "center" group from 1.0 to 0.1 in a linear fashion
@@ -297,11 +296,14 @@ parameters on the outermost rRESPA level.
 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
+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
 """"""""""""
@@ -310,7 +312,8 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute fep <compute_fep>`, :doc:`fix adapt <fix_adapt>`, :doc:`compute ti <compute_ti>`, :doc:`pair_style \*/soft <pair_fep_soft>`
+:doc:`compute fep <compute_fep>`, :doc:`fix adapt <fix_adapt>`,
+:doc:`compute ti <compute_ti>`, :doc:`pair_style \*/soft <pair_fep_soft>`
 
 Default
 """""""
diff --git a/doc/src/fix_addforce.rst b/doc/src/fix_addforce.rst
index 15f433f520..4e696f709b 100644
--- a/doc/src/fix_addforce.rst
+++ b/doc/src/fix_addforce.rst
@@ -6,7 +6,7 @@ fix addforce command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID addforce fx fy fz keyword value ...
 
@@ -24,7 +24,7 @@ Syntax
   .. parsed-literal::
 
        *every* value = Nevery
-         Nevery = add force every this many timesteps
+         Nevery = add force every this many time steps
        *region* value = region-ID
          region-ID = ID of region atoms must be in to have added force
        *energy* value = v_name
@@ -42,31 +42,31 @@ Examples
 Description
 """""""""""
 
-Add fx,fy,fz to the corresponding component of force for each atom in
-the group.  This command can be used to give an additional push to
+Add :math:`(f_x,f_y,f_z)` to the corresponding component of the force for each
+atom in the group.  This command can be used to give an additional push to
 atoms in a simulation, such as for a simulation of Poiseuille flow in
 a channel.
 
-Any of the 3 quantities defining the force components can be specified
-as an equal-style or atom-style :doc:`variable <variable>`, namely *fx*,
-*fy*, *fz*\ .  If the value is a variable, it should be specified as
-v_name, where name is the variable name.  In this case, the variable
-will be evaluated each timestep, and its value(s) used to determine
-the force component.
+Any of the three quantities defining the force components, namely :math:`f_x`,
+:math:`f_y`, and :math:`f_z`, can be specified as an equal-style or atom-style
+:doc:`variable <variable>`.  If the value is a variable, it should be specified
+as v_name, where name is the variable name.  In this case, the variable
+will be evaluated each time step, and its value(s) will be used to determine
+the force component(s).
 
 Equal-style variables can specify formulas with various mathematical
-functions, and include :doc:`thermo_style <thermo_style>` command
-keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent force field.
+functions and include :doc:`thermo_style <thermo_style>` command
+keywords for the simulation box parameters, time step, and elapsed time.
+Thus, it is easy to specify a time-dependent force field.
 
 Atom-style variables can specify the same formulas as equal-style
 variables but can also include per-atom values, such as atom
-coordinates.  Thus it is easy to specify a spatially-dependent force
+coordinates.  Thus, it is easy to specify a spatially-dependent force
 field with optional time-dependence as well.
 
 If the *every* keyword is used, the *Nevery* setting determines how
 often the forces are applied.  The default value is 1, for every
-timestep.
+time step.
 
 If the *region* keyword is used, the atom must also be in the
 specified geometric :doc:`region <region>` in order to have force added
@@ -83,10 +83,14 @@ potential energy to formulate a self-consistent minimization problem
 (see below).
 
 The *energy* keyword is not allowed if the added force is a constant
-vector F = (fx,fy,fz), with all components defined as numeric
+vector :math:`\vec F = (f_x,f_y,f_z)`, with all components defined as numeric
 constants and not as variables.  This is because LAMMPS can compute
-the energy for each atom directly as E = -x dot F = -(x\*fx + y\*fy +
-z\*fz), so that -Grad(E) = F.
+the energy for each atom directly as
+
+.. math::
+   E = -\vec x \cdot \vec F = -(x f_x + y f_y + z f_z),
+
+so that :math:`-\vec\nabla E = \vec F`.
 
 The *energy* keyword is optional if the added force is defined with
 one or more variables, and if you are performing dynamics via the
@@ -98,16 +102,16 @@ one or more variables, and you are performing energy minimization via
 the "minimize" command.  The keyword specifies the name of an
 atom-style :doc:`variable <variable>` which is used to compute the
 energy of each atom as function of its position.  Like variables used
-for *fx*, *fy*, *fz*, the energy variable is specified as v_name,
-where name is the variable name.
+for :math:`f_x`, :math:`f_y`, :math:`f_z`, the energy variable is specified as
+v_name, where name is the variable name.
 
 Note that when the *energy* keyword is used during an energy
 minimization, you must insure that the formula defined for the
 atom-style :doc:`variable <variable>` is consistent with the force
-variable formulas, i.e. that -Grad(E) = F.  For example, if the force
-were a spring-like F = kx, then the energy formula should be E =
--0.5kx\^2.  If you don't do this correctly, the minimization will not
-converge properly.
+variable formulas (i.e., that :math:`-\vec\nabla E = \vec F`).
+For example, if the force were a spring-like, :math:`\vec F = -k\vec x`, then
+the energy formula should be :math:`E = \frac12 kx^2`.  If you do not do this
+correctly, the minimization will not converge properly.
 
 ----------
 
@@ -128,8 +132,8 @@ the global potential energy of the system as part of
 this fix is :doc:`fix_modify energy no <fix_modify>`.  Note that this
 energy is a fictitious quantity but is needed so that the
 :doc:`minimize <minimize>` command can include the forces added by
-this fix in a consistent manner.  I.e. there is a decrease in
-potential energy when atoms move in the direction of the added force.
+this fix in a consistent manner (i.e., there is a decrease in
+potential energy when atoms move in the direction of the added force).
 
 The :doc:`fix_modify <fix_modify>` *virial* option is supported by
 this fix to add the contribution due to the added forces on atoms to
@@ -144,7 +148,7 @@ 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.
 
-This fix computes a global scalar and a global 3-vector of forces,
+This fix computes a global scalar and a global three-vector of forces,
 which can be accessed by various :doc:`output commands
 <Howto_output>`.  The scalar is the potential energy discussed above.
 The vector is the total force on the group of atoms before the forces
@@ -157,7 +161,7 @@ the :doc:`run <run>` command.
 The forces due to this fix are imposed during an energy minimization,
 invoked by the :doc:`minimize <minimize>` command.  You should not
 specify force components with a variable that has time-dependence for
-use with a minimizer, since the minimizer increments the timestep as
+use with a minimizer, since the minimizer increments the time step as
 the iteration count during the minimization.
 
 .. note::
diff --git a/doc/src/fix_addtorque.rst b/doc/src/fix_addtorque.rst
index 73af4ae571..be2823afcf 100644
--- a/doc/src/fix_addtorque.rst
+++ b/doc/src/fix_addtorque.rst
@@ -6,7 +6,7 @@ fix addtorque command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID addtorque Tx Ty Tz
 
@@ -30,13 +30,13 @@ Add a set of forces to each atom in
 the group such that:
 
 * the components of the total torque applied on the group (around its
-  center of mass) are Tx,Ty,Tz
+  center of mass) are :math:`T_x`, :math:`T_y`, and :math:`T_z`
 * the group would move as a rigid body in the absence of other
   forces.
 
 This command can be used to drive a group of atoms into rotation.
 
-Any of the 3 quantities defining the torque components can be specified
+Any of the three quantities defining the torque components can be specified
 as an equal-style :doc:`variable <variable>`, namely *Tx*,
 *Ty*, *Tz*\ .  If the value is a variable, it should be specified as
 v_name, where name is the variable name.  In this case, the variable
@@ -53,7 +53,8 @@ time.  Thus it is easy to specify a time-dependent torque.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+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" inferred by the added torques
@@ -62,8 +63,8 @@ to the global potential energy of the system as part of
 this fix is :doc:`fix_modify energy no <fix_modify>`.  Note that this
 is a fictitious quantity but is needed so that the :doc:`minimize
 <minimize>` command can include the forces added by this fix in a
-consistent manner.  I.e. there is a decrease in potential energy when
-atoms move in the direction of the added forces.
+consistent manner (i.e., there is a decrease in potential energy when
+atoms move in the direction of the added forces).
 
 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>`
@@ -99,9 +100,9 @@ invoked by the :doc:`minimize <minimize>` command.
 Restrictions
 """"""""""""
 
-This fix is part of the EXTRA-FIX package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package
-<Build_package>` page for more info.
+This fix is part of the EXTRA-FIX package.  It is only enabled if LAMMPS was
+built with that package.  See the :doc:`Build package <Build_package>` page for
+more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/fix_amoeba_bitorsion.rst b/doc/src/fix_amoeba_bitorsion.rst
index 74b3aced49..a9abaf19ce 100644
--- a/doc/src/fix_amoeba_bitorsion.rst
+++ b/doc/src/fix_amoeba_bitorsion.rst
@@ -6,7 +6,7 @@ fix amoeba/bitorsion command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ameoba/bitorsion filename
 
@@ -55,8 +55,8 @@ should have a line like this in its header section:
 
    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
+where :math:`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 :math:`N`
 lines:
 
 .. parsed-literal::
@@ -68,7 +68,7 @@ lines:
           [...]
           N       3     314     315     317      318    330
 
-The first column is an index from 1 to N to enumerate the bitorsion
+The first column is an index from 1 to :math:`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
diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst
index 9653807143..484c1015c8 100644
--- a/doc/src/fix_amoeba_pitorsion.rst
+++ b/doc/src/fix_amoeba_pitorsion.rst
@@ -6,7 +6,7 @@ fix amoeba/pitorsion command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ameoba/pitorsion
 
@@ -29,14 +29,16 @@ 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.
+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.
+to 6-tuples of atoms :math:`IJKLMN` that have a bond between atoms
+:math:`K` and :math:`L`, where both :math:`K` and :math:`L` are additionally
+bonded to exactly two other atoms. Namely, :math:`K` is also bonded to
+:math:`I` and :math:`J`, and :math:`L` is also bonded to :math:`M` and
+:math:`N`.
 
 The examples/amoeba directory has a sample input script and data file
 for ubiquitin, which illustrates use of the fix amoeba/pitorsion
@@ -47,7 +49,7 @@ 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
+topology data for bonds, angles, dihedrals, etc.  Specifically, it
 should have two lines like these in its header section:
 
 .. parsed-literal::
@@ -55,9 +57,9 @@ should have two lines like these in its header section:
    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:
+where :math:`N` is the number of pitorsion 5-body interactions and :math:`M` is
+the number of pitorsion types.  It should also have two sections in the body
+of the data file like these with :math:`M` and :math:`N` lines each:
 
 .. parsed-literal::
 
@@ -77,11 +79,11 @@ of the data file like these with M and N lines each:
           [...]
           N       3     314     315     317      318    330
 
-For PiTorsion Coeffs, the first column is an index from 1 to M to
+For PiTorsion Coeffs, the first column is an index from 1 to :math:`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
+For PiTorsions, the first column is an index from 1 to :math:`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
@@ -90,8 +92,8 @@ atoms in the two 4-atom dihedrals that overlap to create the pitorsion
 
 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 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
@@ -161,8 +163,8 @@ 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.
+: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.
diff --git a/doc/src/fix_append_atoms.rst b/doc/src/fix_append_atoms.rst
index c175fa429f..7c52d9b431 100644
--- a/doc/src/fix_append_atoms.rst
+++ b/doc/src/fix_append_atoms.rst
@@ -6,7 +6,7 @@ fix append/atoms command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID append/atoms face ... keyword value ...
 
@@ -66,7 +66,7 @@ specific basis atoms as they are created.  See the
 defined for the unit cell of the lattice.  By default, all created
 atoms are assigned type = 1 unless this keyword specifies differently.
 
-The *size* keyword defines the size in z of the chunk of material to
+The *size* keyword defines the size in :math:`z` of the chunk of material to
 be added.
 
 The *random* keyword will give the atoms random displacements around
@@ -79,7 +79,8 @@ measured from zhi and is set with the *extent* argument.
 The *units* keyword determines the meaning of the distance units used
 to define a wall position, but only when a numeric constant is used.
 A *box* value selects standard distance units as defined by the
-:doc:`units <units>` command, e.g. Angstroms for units = real or metal.
+:doc:`units <units>` command (e.g., :math:`\mathrm{\mathring A}`
+for units = real or metal.
 A *lattice* value means the distance units are in lattice spacings.
 The :doc:`lattice <lattice>` command must have been previously used to
 define the lattice spacings.
@@ -89,17 +90,21 @@ define the lattice spacings.
 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
+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
 """"""""""""
 
 This fix style is part of the SHOCK package.  It is only enabled if
-LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package. See the
+:doc:`Build package <Build_package>` page for more info.
 
 The boundary on which atoms are added with append/atoms must be
 shrink/minimum.  The opposite boundary may be any boundary type other
diff --git a/doc/src/fix_atc.rst b/doc/src/fix_atc.rst
index 6095f4fa87..c6bde5dcc4 100644
--- a/doc/src/fix_atc.rst
+++ b/doc/src/fix_atc.rst
@@ -6,7 +6,7 @@ fix atc command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix <fixID> <group> atc <type> <parameter_file>
 
@@ -40,8 +40,8 @@ This fix is the beginning to creating a coupled FE/MD simulation and/or
 an on-the-fly estimation of continuum fields. The coupled versions of
 this fix do Verlet integration and the post-processing does not. After
 instantiating this fix, several other fix_modify commands will be
-needed to set up the problem, e.g. define the finite element mesh and
-prescribe initial and boundary conditions.
+needed to set up the problem (i.e., define the finite element mesh and
+prescribe initial and boundary conditions).
 
 .. image:: JPG/atc_nanotube.jpg
    :align: center
@@ -147,7 +147,7 @@ Restrictions
 Thermal and two_temperature (coupling) types use a Verlet
 time-integration algorithm. The hardy type does not contain its own
 time-integrator and must be used with a separate fix that does contain
-one, e.g. nve, nvt, etc. In addition, currently:
+one (e.g., nve, nvt). In addition, currently:
 
 * the coupling is restricted to thermal physics
 * the FE computations are done in serial on each processor.
@@ -159,8 +159,8 @@ Related commands
 
 After specifying this fix in your input script, several
 :doc:`fix_modify AtC <fix_modify>` commands are used to setup the
-problem, e.g. define the finite element mesh and prescribe initial and
-boundary conditions.  Each of these options has its own doc page.
+problem (e.g., define the finite element mesh and prescribe initial and
+boundary conditions).  Each of these options has its own doc page.
 
 *fix_modify* commands for setup:
 
@@ -311,6 +311,6 @@ and Computation (2011), 7:1736.
 as a field variable from molecular dynamics simulations." Journal of
 Chemical Physics (2013), 139:054115.
 
-Please refer to the standard finite element (FE) texts, e.g. T.J.R
-Hughes " The finite element method ", Dover 2003, for the basics of FE
-simulation.
+Please refer to the standard finite element (FE) texts (e.g., T.J.R.
+Hughes, *The Finite Element Method,* Dover 2003) for the basics of FE
+simulations.
diff --git a/doc/src/fix_atom_swap.rst b/doc/src/fix_atom_swap.rst
index 8a81e32818..0deda8a5f5 100644
--- a/doc/src/fix_atom_swap.rst
+++ b/doc/src/fix_atom_swap.rst
@@ -6,7 +6,7 @@ fix atom/swap command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID atom/swap N X seed T keyword values ...
 
@@ -45,10 +45,10 @@ Description
 """""""""""
 
 This fix performs Monte Carlo swaps of atoms of one given atom type
-with atoms of the other given atom types. The specified T is used in
+with atoms of the other given atom types. The specified :math:`T` is used in
 the Metropolis criterion dictating swap probabilities.
 
-Perform X swaps of atoms of one type with atoms of another type
+Perform :math:`X` swaps of atoms of one type with atoms of another type
 according to a Monte Carlo probability. Swap candidates must be in the
 fix group, must be in the region (if specified), and must be of one of
 the listed types. Swaps are attempted between candidates that are
@@ -57,7 +57,7 @@ atoms. Swaps are not attempted between atoms of the same type since
 nothing would happen.
 
 All atoms in the simulation domain can be moved using regular time
-integration displacements, e.g. via :doc:`fix nvt <fix_nh>`, resulting
+integration displacements (e.g., via :doc:`fix nvt <fix_nh>`), resulting
 in a hybrid MC+MD simulation. A smaller-than-usual timestep size may
 be needed when running such a hybrid simulation, especially if the
 swapped atoms are not well equilibrated.
@@ -83,9 +83,8 @@ canonical ensemble, the composition of the system can change. Note
 that when using *semi-grand*, atoms in the fix group whose type is not
 listed in the *types* keyword are ineligible for attempted
 conversion. An attempt is made to switch the selected atom (if
-eligible) to one of the other listed types with equal
-probability. Acceptance of each attempt depends upon the Metropolis
-criterion.
+eligible) to one of the other listed types with equal probability.
+Acceptance of each attempt depends upon the Metropolis criterion.
 
 The *mu* keyword allows users to specify chemical potentials. This is
 required and allowed only when using *semi-grand*\ .  All chemical
@@ -97,8 +96,8 @@ amount will have no effect on the simulation.
 
 This command may optionally use the *region* keyword to define swap
 volume.  The specified region must have been previously defined with a
-:doc:`region <region>` command.  It must be defined with side = *in*\
-.  Swap attempts occur only between atoms that are both within the
+:doc:`region <region>` command.  It must be defined with side = *in*\ .
+Swap attempts occur only between atoms that are both within the
 specified region. Swaps are not otherwise attempted.
 
 You should ensure you do not swap atoms belonging to a molecule, or
@@ -123,7 +122,7 @@ Since this fix computes total potential energies before and after
 proposed swaps, so even complicated potential energy calculations are
 OK, including the following:
 
-* long-range electrostatics (kspace)
+* long-range electrostatics (:math:`k`-space)
 * many body pair styles
 * hybrid pair styles
 * eam pair styles
@@ -137,7 +136,7 @@ include: :doc:`efield <fix_efield>`, :doc:`gravity <fix_gravity>`,
 <fix_temp_berendsen>`, :doc:`temp/rescale <fix_temp_rescale>`, and
 :doc:`wall fixes <fix_wall>`.  For that energy to be included in the
 total potential energy of the system (the quantity used when
-performing GCMC moves), you MUST enable the :doc:`fix_modify
+performing GCMC moves), you **must** enable the :doc:`fix_modify
 <fix_modify>` *energy* option for that fix.  The doc pages for
 individual :doc:`fix <fix>` commands specify if this should be done.
 
@@ -147,7 +146,7 @@ Restart, fix_modify, output, run start/stop, minimize info
 This fix writes the state of the fix to :doc:`binary restart files
 <restart>`.  This includes information about the random number
 generator seed, the next timestep for MC exchanges, the number of
-exchange attempts and successes etc.  See the :doc:`read_restart
+exchange attempts and successes, etc.  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.
diff --git a/doc/src/fix_ave_atom.rst b/doc/src/fix_ave_atom.rst
index 7719dfa7e1..e2ca9bf16e 100644
--- a/doc/src/fix_ave_atom.rst
+++ b/doc/src/fix_ave_atom.rst
@@ -6,7 +6,7 @@ fix ave/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/atom Nevery Nrepeat Nfreq value1 value2 ...
 
@@ -15,8 +15,8 @@ Syntax
 * Nevery = use input values every this many timesteps
 * Nrepeat = # of times to use input values for calculating averages
 * Nfreq = calculate averages every this many timesteps
-  one or more input values can be listed
-* value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[i], f_ID, f_ID[i], v_name
+* one or more input values can be listed
+* value = *x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, c_ID, c_ID[i], f_ID, f_ID[i], v_name
 
   .. parsed-literal::
 
@@ -41,7 +41,9 @@ Description
 
 Use one or more per-atom vectors as inputs every few timesteps, and
 average them atom by atom over longer timescales.  The resulting
-per-atom averages can be used by other :doc:`output commands <Howto_output>` such as the :doc:`fix ave/chunk <fix_ave_chunk>` or :doc:`dump custom <dump>` commands.
+per-atom averages can be used by other :doc:`output commands <Howto_output>`
+such as the :doc:`fix ave/chunk <fix_ave_chunk>` or :doc:`dump custom <dump>`
+commands.
 
 The group specified with the command means only atoms within the group
 have their averages computed.  Results are set to 0.0 for atoms not in
@@ -53,7 +55,8 @@ component) or can be the result of a :doc:`compute <compute>` or
 :doc:`variable <variable>`.  In the latter cases, the compute, fix, or
 variable must produce a per-atom vector, not a global quantity or
 local quantity.  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.
+compute, fix, or variable, then see the :doc:`fix ave/time <fix_ave_time>`
+command.
 
 Each per-atom value of each input vector is averaged independently.
 
@@ -66,18 +69,18 @@ per-atom vectors.
 
 Note that for values from a compute or fix, the bracketed index I can
 be specified using a wildcard asterisk with the index to effectively
-specify multiple values.  This takes the form "\*" or "\*n" or "n\*" or
-"m\*n".  If N = the size of the vector (for *mode* = scalar) or the
+specify multiple values.  This takes the form "\*" or "\*n" or "m\*" or
+"m\*n".  If :math:`N` is the size of the vector (for *mode* = scalar) or the
 number of columns in the array (for *mode* = vector), then an asterisk
-with no numeric values means all indices from 1 to N.  A leading
+with no numeric values means all indices from 1 to :math:`N`.  A leading
 asterisk means all indices from 1 to n (inclusive).  A trailing
-asterisk means all indices from n to N (inclusive).  A middle asterisk
+asterisk means all indices from m to :math:`N` (inclusive).  A middle asterisk
 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/atom commands are
+had been listed one by one.  For example, these two fix ave/atom commands are
 equivalent, since the :doc:`compute stress/atom <compute_stress_atom>`
-command creates a per-atom array with 6 columns:
+command creates a per-atom array with six columns:
 
 .. code-block:: LAMMPS
 
@@ -89,61 +92,66 @@ command creates a per-atom array with 6 columns:
 
 ----------
 
-The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-timesteps the input values will be used in order to contribute to the
-average.  The final averaged quantities are generated on timesteps
-that are a multiple of *Nfreq*\ .  The average is over *Nrepeat*
-quantities, computed in the preceding portion of the simulation every
-*Nevery* timesteps.  *Nfreq* must be a multiple of *Nevery* and
-*Nevery* must be non-zero even if *Nrepeat* is 1.  Also, the timesteps
-contributing to the average value cannot overlap,
-i.e. Nrepeat\*Nevery can not exceed Nfreq.
+The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}`
+arguments specify on what timesteps the input values will be used in order to
+contribute to the average.  The final averaged quantities are generated on
+timesteps that are a multiple of :math:`N_\text{freq}`\ .  The average is over
+:math:`N_\text{repeat}` quantities, computed in the preceding portion of the
+simulation every :math:`N_\text{every}` timesteps.  :math:`N_\text{freq}` must
+be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be
+non-zero even if :math:`N_\text{repeat}` is 1.  Also, the timesteps
+contributing to the average value cannot overlap; that is,
+:math:`N_\text{repeat} N_\text{every}` cannot exceed :math:`N_\text{freq}`.
 
-For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
-timesteps 90,92,94,96,98,100 will be used to compute the final average
-on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
-timestep 200, etc.
+For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and
+:math:`N_\text{freq}=100`, then values on timesteps 90, 92, 94, 96, 98, and 100
+will be used to compute the final average on time step 100.  Similarly for
+timesteps 190, 192, 194, 196, 198, and 200 on time step 200, etc.
 
 ----------
 
-The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
-self-explanatory.  Note that other atom attributes can be used as
-inputs 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 (*x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, and
+*fz*) are self-explanatory.  Note that other atom attributes can be used as
+inputs to this fix by using the
+:doc:`compute property/atom <compute_property_atom>` command and then
+specifying an input value from that compute.
 
 .. note::
 
-   The x,y,z attributes are values that are re-wrapped inside the
-   periodic box whenever an atom crosses a periodic boundary.  Thus if
-   you time average an atom that spends half its time on either side of
+   The *x*\ , *y*\ , and *z* attributes are values that are re-wrapped inside
+   the periodic box whenever an atom crosses a periodic boundary.  Thus, if
+   you time-average an atom that spends half of its time on either side of
    the periodic box, you will get a value in the middle of the box.  If
    this is not what you want, consider averaging unwrapped coordinates,
-   which can be provided by the :doc:`compute property/atom <compute_property_atom>` command via its xu,yu,zu
-   attributes.
+   which can be provided by the
+   :doc:`compute property/atom <compute_property_atom>`
+   command via its *xu*, *yu*, and *zu* attributes.
 
 If a value begins with "c\_", a compute ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the per-atom vector calculated by the compute is used.  If a
-bracketed term containing an index I 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 asterisk to effectively specify multiple
-values.
+bracketed term containing an index :math:`I` is appended, the
+:math:`I^\text{th}` 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
+:math:`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
-previously defined in the input script.  If no bracketed term is
-appended, the per-atom vector calculated by the fix is used.  If a
-bracketed term containing an index I is appended, the Ith column of
-the per-atom array calculated by the fix is used.  Note that some
-fixes only produce their values on certain timesteps, which must be
-compatible with *Nevery*, else an error will result.  Users can also
-write code for their own fix 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 previously
+defined in the input script.  If no bracketed term is appended, the per-atom
+vector calculated by the fix is used.  If a bracketed term containing an index
+:math:`I` is appended, the :math:`I^\text{th}` column of the per-atom array
+calculated by the fix is used.  Note that some fixes only produce their values
+on certain timesteps, which must be compatible with :math:`N_\text{every}`,
+else an error will result.  Users can also write code for their own fix styles
+and :doc:`add them to LAMMPS <Modify>`.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
+multiple values.
 
 If a value begins with "v\_", a variable name must follow which has
-been previously defined in the input script as an :doc:`atom-style variable <variable>` Variables of style *atom* can reference
-thermodynamic keywords, or invoke other computes, fixes, or variables
+been previously defined in the input script as an
+:doc:`atom-style variable <variable>`. Variables of style *atom* can reference
+thermodynamic keywords or invoke other computes, fixes, or variables
 when they are evaluated, so this is a very general means of generating
 per-atom quantities to time average.
 
@@ -152,19 +160,22 @@ per-atom quantities to time average.
 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 scalar or vector 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 scalar or vector quantities are stored by this fix for access by
+various :doc:`output commands <Howto_output>`.
 
 This fix produces a per-atom vector or array which can be accessed by
 various :doc:`output commands <Howto_output>`.  A vector is produced if
 only a single quantity is averaged by this fix.  If two or more
 quantities are averaged, then an array of values is produced.  The
 per-atom values can only be accessed on timesteps that are multiples
-of *Nfreq* since that is when averaging is performed.
+of :math:`N_\text{freq}` since that is when averaging is performed.
 
 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
 """"""""""""
@@ -173,7 +184,8 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute <compute>`, :doc:`fix ave/histo <fix_ave_histo>`, :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/time <fix_ave_time>`,
+:doc:`compute <compute>`, :doc:`fix ave/histo <fix_ave_histo>`,
+:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/time <fix_ave_time>`,
 :doc:`variable <variable>`,
 
 Default
diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst
index 6d5e0b0380..354c8d8e8b 100644
--- a/doc/src/fix_ave_chunk.rst
+++ b/doc/src/fix_ave_chunk.rst
@@ -6,7 +6,7 @@ fix ave/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/chunk Nevery Nrepeat Nfreq chunkID value1 value2 ... keyword args ...
 
@@ -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)
@@ -71,23 +71,27 @@ Examples
    fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running
    fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running
 
-**NOTE:**
 
-If you are trying to replace a deprecated fix ave/spatial command
-with the newer, more flexible fix ave/chunk and :doc:`compute chunk/atom <compute_chunk_atom>` commands, you simply need to split
-the fix ave/spatial arguments across the two new commands.  For
-example, this command:
+.. note::
 
-.. code-block:: LAMMPS
+   .. versionchanged:: 31May2016
 
-   fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile
+   If you are trying to replace a deprecated fix ave/spatial command
+   with the newer, more flexible fix ave/chunk and :doc:`compute
+   chunk/atom <compute_chunk_atom>` commands, you simply need to split
+   the fix ave/spatial arguments across the two new commands.  For
+   example, this command:
 
-could be replaced by:
+   .. code-block:: LAMMPS
 
-.. code-block:: LAMMPS
+      fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile
 
-   compute cc1 flow chunk/atom bin/1d y 0.0 1.0
-   fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile
+   could be replaced by:
+
+   .. code-block:: LAMMPS
+
+      compute cc1 flow chunk/atom bin/1d y 0.0 1.0
+      fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile
 
 Description
 """""""""""
@@ -99,29 +103,33 @@ 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.
@@ -135,18 +143,19 @@ produce global quantities.
 
 Note that for values from a compute or fix, the bracketed index I can
 be specified using a wildcard asterisk with the index to effectively
-specify multiple values.  This takes the form "\*" or "\*n" or "n\*" or
-"m\*n".  If N = the size of the vector (for *mode* = scalar) or the
+specify multiple values.  This takes the form "\*" or "\*n" or "m\*" or
+"m\*n".  If :math:`N` is the size of the vector (for *mode* = scalar) or the
 number of columns in the array (for *mode* = vector), then an asterisk
-with no numeric values means all indices from 1 to N.  A leading
+with no numeric values means all indices from 1 to :math:`N`.  A leading
 asterisk means all indices from 1 to n (inclusive).  A trailing
-asterisk means all indices from n to N (inclusive).  A middle asterisk
+asterisk means all indices from m to :math:`N` (inclusive).  A middle asterisk
 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:
+had been listed one by one.  For example, these two 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 three columns:
 
 .. code-block:: LAMMPS
 
@@ -156,99 +165,113 @@ case, a per-atom array with 3 columns:
 
 .. note::
 
-   This fix works by creating an array of size *Nchunk* by Nvalues
-   on each processor.  *Nchunk* is the number of chunks which is defined
-   by the :doc:`compute chunk/atom <compute_chunk_atom>` command.
-   Nvalues is the number of input values specified.  Each processor loops
-   over its atoms, tallying its values to the appropriate chunk.  Then
-   the entire array is summed across all processors.  This means that
-   using a large number of chunks will incur an overhead in memory and
+   This fix works by creating an array of size
+   :math:`N_\text{chunk} \times N_\text{values}` on each processor.
+   :math:`N_\text{chunk}` is the number of chunks, which is defined by the
+   :doc:`compute chunk/atom <compute_chunk_atom>` command.
+   :math:`N_\text{values}` is the number of input values specified.
+   Each processor loops over its atoms, tallying its values to the appropriate
+   chunk.  Then the entire array is summed across all processors.  This means
+   that using a large number of chunks will incur an overhead in memory and
    computational cost (summing across processors), so be careful to
    define a reasonable number of chunks.
 
 ----------
 
-The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-timesteps the input values will be accessed and contribute to the
-average.  The final averaged quantities are generated on timesteps
-that are a multiples of *Nfreq*\ .  The average is over *Nrepeat*
-quantities, computed in the preceding portion of the simulation every
-*Nevery* timesteps.  *Nfreq* must be a multiple of *Nevery* and
-*Nevery* must be non-zero even if *Nrepeat* is 1.  Also, the timesteps
-contributing to the average value cannot overlap, i.e. Nrepeat\*Nevery
-can not exceed Nfreq.
+The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}`
+arguments specify on what time steps the input values will be accessed and
+contribute to the average.  The final averaged quantities are generated on time
+steps that are a multiples of :math:`N_\text{freq}`\ .  The average is over
+:math:`N_\text{repeat}` quantities, computed in the preceding portion of the
+simulation every :math:`N_\text{every}` time steps.  :math:`N_\text{freq}`
+must be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be
+non-zero even if :math:`N_\text{repeat} = 1`\ .  Also, the time steps
+contributing to the average value cannot overlap (i.e.,
+:math:`N_\text{repeat}N_\text{every}` cannot exceed :math:`N_\text{freq}`).
 
-For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
-timesteps 90,92,94,96,98,100 will be used to compute the final average
-on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
-timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
-averaging is done; values are simply generated on timesteps
-100,200,etc.
+For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and
+:math:`N_\text{freq}=100`, then values on
+time steps 90, 92, 94, 96, 98, 100 will be used to compute the final average
+on time step 100.  Similarly for time steps 190, 192, 194, 196, 198, 200 on
+time step 200, etc.  If :math:`N_\text{repeat}=1` and
+:math:`N_\text{freq} = 100`, then no time averaging is done; values are simply
+generated on time steps 100, 200, etc.
 
 Each input value can also be averaged over the atoms in each chunk.
-The way the averaging is done across the *Nrepeat* timesteps to
-produce output on the *Nfreq* timesteps, and across multiple *Nfreq*
-outputs, is determined by the *norm* and *ave* keyword settings, as
-discussed below.
+The way the averaging is done across the :math:`N_\text{repeat}` time steps to
+produce output on the :math:`N_\text{freq}` time steps, and across multiple
+:math:`N_\text{freq}` outputs, is determined by the *norm* and *ave* keyword
+settings, as 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
-   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.
+   To perform per-chunk averaging within a :math:`N_\text{freq}` time window,
+   the number of chunks :math:`N_\text{chunk}` 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
+   :math:`N_\text{chunk}` must remain constant for the duration of the
+   simulation.  This fix forces the chunk/atom compute specified by chunkID to
+   hold :math:`N_\text{chunk}` constant for the appropriate time windows,
+   by not allowing it to re-calculate :math:`N_\text{chunk}`, 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
+   :math:`N_\text{chunk}` and size of each bin will be fixed over the
+   :math:`N_\text{freq}` 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 :math:`N_\text{chunk}` will still be
+   fixed, but the size of each bin can vary at each time step 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
-mass density is computed for each chunk, i.e. total-mass/volume.  The
-output values are in units of 1/volume or density (mass/volume).  See
+each chunk (i.e., number/volume).  The *density/mass* value means the
+mass density is computed for each chunk (i.e., total-mass/volume).  The
+output values are in units of 1/volume or mass density (mass/volume).  See
 the :doc:`units <units>` command page for the definition of density
-for each choice of units, e.g. gram/cm\^3.  If the chunks defined by
+for each choice of units (e.g., g/cm\ :math:`^3`).  If the chunks defined by
 the :doc:`compute chunk/atom <compute_chunk_atom>` command are spatial
-bins, the volume is the bin volume.  Otherwise it is the volume of the
+bins, the volume is the bin volume.  Otherwise, it is the volume of the
 entire simulation box.
 
-The *temp* value means the temperature is computed for each chunk, by
-the formula KE = DOF/2 k T, where KE = total kinetic energy of the
-chunk of atoms (sum of 1/2 m v\^2), DOF = the total number of degrees
-of freedom for all atoms in the chunk, k = Boltzmann constant, and T =
-temperature.
+The *temp* value means the temperature is computed for each chunk,
+by the formula
 
-The DOF is calculated as N\*adof + cdof, where N = number of atoms in
-the chunk, adof = degrees of freedom per atom, and cdof = degrees of
-freedom per chunk.  By default adof = 2 or 3 = dimensionality of
-system, as set via the :doc:`dimension <dimension>` command, and cdof =
-0.0.  This gives the usual formula for temperature.
+.. math::
+
+   \text{KE} = \frac{\text{DOF}}{2} k_B T,
+
+where KE is the total kinetic energy of the chunk of atoms (sum of
+:math:`\frac{1}{2} m v^2`), DOF is the the total number of degrees of freedom
+for all atoms in the chunk, :math:`k_B` is the Boltzmann constant, and
+:math:`T` is the absolute temperature.
+
+The DOF is calculated as :math:`N`\ \*adof + cdof, where :math:`N` is the
+number of atoms in the chunk, adof is the number of degrees of freedom per
+atom, and cdof is the number of degrees of freedom per chunk.  By default,
+adof = 2 or 3 = dimensionality of system,
+as set via the :doc:`dimension <dimension>` command, and cdof = 0.0.
+This gives the usual formula for temperature.
 
 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 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>`,
+: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*
@@ -256,14 +279,14 @@ 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 time steps 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
@@ -279,9 +302,9 @@ previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the fix is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the fix is used.  Note that some fixes only produce
-their values on certain timesteps, which must be compatible with
-*Nevery*, else an error results.  Users can also write code for their
-own fix styles and :doc:`add them to LAMMPS <Modify>`.  See the
+their values on certain time steps, which must be compatible with
+:math:`N_\text{every}`, else an error results.  Users can also write code for
+their own fix 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.
 
@@ -298,106 +321,107 @@ Additional optional keywords also affect the operation of this fix
 and its outputs.
 
 The *norm* keyword affects how averaging is done for the per-chunk
-values that are output every *Nfreq* timesteps.
+values that are output every :math:`N_\text{freq}` time steps.
 
-It the *norm* setting is *all*, which is the default, a chunk value is
-summed over all atoms in all *Nrepeat* samples, as is the count of
+It the *norm* setting is *all*, which is the default, a chunk value is summed
+over all atoms in all :math:`N_\text{repeat}` samples, as is the count of
 atoms in the chunk.  The averaged output value for the chunk on the
-*Nfreq* timesteps is Total-sum / Total-count.  In other words it is an
-average over atoms across the entire *Nfreq* timescale.  For the
-*density/number* and *density/mass* values, the volume (bin volume or
+:math:`N_\text{freq}` time steps is Total-sum / Total-count.  In other words it
+is an average over atoms across the entire :math:`N_\text{freq}` 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 :math:`N_\text{freq}` time step. For the *temp* values, degrees of
+freedom and kinetic energy are summed separately across the entire
+:math:`N_\text{freq}` 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"
-is computed for each sample, i.e. Sample-sum / Sample-count.  The
-output value for the chunk on the *Nfreq* timesteps is the average of
-the *Nrepeat* "average sample values", i.e. the sum of *Nrepeat*
-"average sample values" divided by *Nrepeat*\ .  In other words it is an
-average of an average.  For the *density/number* and *density/mass*
-values, the volume (bin volume or system volume) used in the
-per-sample normalization will be the current volume at each sampling
-step.
+is computed for each sample (i.e., Sample-sum / Sample-count).  The
+output value for the chunk on the :math:`N_\text{freq}` time steps is the
+average of the :math:`N_\text{repeat}` "average sample values" (i.e., the sum
+of :math:`N_\text{repeat}` "average sample values" divided by
+:math:`N_\text{repeat}`\ ).  In other words, it is an average of an average.
+For the *density/number* and *density/mass* values, the volume (bin volume or
+system volume) used in the per-sample normalization will be the current volume
+at each sampling step.
 
 If the *norm* setting is *none*, a similar computation as for the
 *sample* setting is done, except the individual "average sample
 values" are "summed sample values".  A summed sample value is simply
 the chunk value summed over atoms in the sample, without dividing by
 the number of atoms in the sample.  The output value for the chunk on
-the *Nfreq* timesteps is the average of the *Nrepeat* "summed sample
-values", i.e. the sum of *Nrepeat* "summed sample values" divided by
-*Nrepeat*\ .  For the *density/number* and *density/mass* values, the
+the :math:`N_\text{freq}` timesteps is the average of the
+:math:`N_\text{repeat}` "summed sample values" (i.e., the sum of
+:math:`N_\text{repeat}` "summed sample values" divided by
+:math:`N_\text{repeat}`\ ).
+For the *density/number* and *density/mass* values, the
 volume (bin volume or system volume) used in the per-sample sum
 normalization will be the current volume at each sampling step.
 
 The *ave* keyword determines how the per-chunk values produced every
-*Nfreq* steps are averaged with values produced on previous steps that
-were multiples of *Nfreq*, before they are accessed by another output
-command or written to a file.
+:math:`N_\text{freq}` steps are averaged with values produced on previous steps
+that were multiples of :math:`N_\text{freq}`, before they are accessed by
+another output command or written to a file.
 
 If the *ave* setting is *one*, which is the default, then the chunk
-values produced on timesteps that are multiples of *Nfreq* are
-independent of each other; they are output as-is without further
-averaging.
+values produced on timesteps that are multiples of :math:`N_\text{freq}` are
+independent of each other; they are output as-is without further averaging.
 
 If the *ave* setting is *running*, then the chunk values produced on
-timesteps that are multiples of *Nfreq* are summed and averaged in a
-cumulative sense before being output.  Each output chunk value is thus
+timesteps that are multiples of :math:`N_\text{freq}` are summed and averaged
+in a cumulative sense before being output.  Each output chunk value is thus
 the average of the chunk value produced on that timestep with all
 preceding values for the same chunk.  This running average begins when
 the fix is defined; it can only be restarted by deleting the fix via
-the :doc:`unfix <unfix>` command, or re-defining the fix by
-re-specifying it.
+the :doc:`unfix <unfix>` command, or re-defining the fix by re-specifying it.
 
 If the *ave* setting is *window*, then the chunk values produced on
-timesteps that are multiples of *Nfreq* are summed and averaged within
-a moving "window" of time, so that the last M values for the same
-chunk are used to produce the output.  E.g. if M = 3 and Nfreq = 1000,
-then the output on step 10000 will be the average of the individual
-chunk values on steps 8000,9000,10000.  Outputs on early steps will
-average over less than M values if they are not available.
+timesteps that are multiples of :math:`N_\text{freq}` are summed and averaged
+within a moving "window" of time, so that the last :math:`M` values for the
+same chunk are used to produce the output.  For example, if :math:`M = 3` and
+:math:`N_\text{freq} = 1000`, then the output on step 10000 will be the average
+of the individual chunk values on time steps 8000, 9000, and 10000.  Outputs on
+early steps will average over less than :math:`M` values if they are not
+available.
 
 The *bias* keyword specifies the ID of a temperature compute that
-removes a "bias" velocity from each atom, specified as *bias-ID*\ .  It
-is only used when the *temp* value is calculated, to compute the
+removes a "bias" velocity from each atom, specified as *bias-ID*\ .
+It is only used when the *temp* value is calculated, to compute the
 thermal temperature of each chunk after the translational kinetic
-energy components have been altered in a prescribed way, e.g.  to
-remove a flow velocity profile.  See the doc pages for individual
-computes that calculate a temperature to see which ones implement a
-bias.
+energy components have been altered in a prescribed way (e.g., to
+remove a flow velocity profile).  See the doc pages for individual
+computes that calculate a temperature to see which ones implement a bias.
 
 The *adof* and *cdof* keywords define the values used in the degree of
 freedom (DOF) formula described above for temperature calculation
 for each chunk.  They are only used when the *temp* value is
 calculated.  They can be used to calculate a more appropriate
-temperature for some kinds of chunks.  Here are 3 examples:
+temperature for some kinds of chunks.  Here are three examples:
 
 If spatially binned chunks contain some number of water molecules and
 :doc:`fix shake <fix_shake>` is used to make each molecule rigid, then
-you could calculate a temperature with 6 degrees of freedom (DOF) (3
-translational, 3 rotational) per molecule by setting *adof* to 2.0.
+you could calculate a temperature with six degrees of freedom (DOF) (three
+translational, three rotational) per molecule by setting *adof* to 2.0.
 
 If :doc:`compute temp/partial <compute_temp_partial>` is used with the
-*bias* keyword to only allow the x component of velocity to contribute
+*bias* keyword to only allow the :math:`x` component of velocity to contribute
 to the temperature, then *adof* = 1.0 would be appropriate.
 
 If each chunk consists of a large molecule, with some number of its
 bonds constrained by :doc:`fix shake <fix_shake>` or the entire molecule
 by :doc:`fix rigid/small <fix_rigid>`, *adof* = 0.0 and *cdof* could be
 set to the remaining degrees of freedom for the entire molecule
-(entire chunk in this case), e.g. 6 for 3d, or 3 for 2d, for a rigid
+(entire chunk in this case), that is, 6 for 3d or 3 for 2d for a rigid
 molecule.
 
-The *file* keyword allows a filename to be specified.  Every *Nfreq*
-timesteps, a section of chunk info will be written to a text file in
-the following format.  A line with the timestep and number of chunks
-is written.  Then one line per chunk is written, containing the chunk
-ID (1-Nchunk), an optional original ID value, optional coordinate
-values for chunks that represent spatial bins, the number of atoms in
-the chunk, and one or more calculated values.  More explanation of the
+The *file* keyword allows a filename to be specified.  Every
+:math:`N_\text{freq}` timesteps, a section of chunk info will be written to a
+text file in the following format.  A line with the timestep and number of
+chunks is written.  Then one line per chunk is written, containing the chunk
+ID :math:`(1-N_\text{chunk}),` an optional original ID value, optional
+coordinate values for chunks that represent spatial bins, the number of atoms
+in the chunk, and one or more calculated values.  More explanation of the
 optional values is given below.  The number of values in each line
 corresponds to the number of values specified in the fix ave/chunk
 command.  The number of atoms and the value(s) are summed or average
@@ -410,10 +434,10 @@ output.  This option can only be used with the *ave running* setting.
 The *format* keyword sets the numeric format of each value when it is
 printed to a file via the *file* keyword.  Note that all values are
 floating point quantities.  The default format is %g.  You can specify
-a higher precision if desired, e.g. %20.16g.
+a higher precision if desired (e.g., %20.16g).
 
 The *title1* and *title2* and *title3* keywords allow specification of
-the strings that will be printed as the first 3 lines of the output
+the strings that will be printed as the first three lines of the output
 file, assuming the *file* keyword was used.  LAMMPS uses default
 values for each of these, so they do not need to be specified.
 
@@ -428,16 +452,17 @@ By default, these header lines are as follows:
 In the first line, ID and name are replaced with the fix-ID and group
 name.  The second line describes the two values that are printed at
 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].
+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
-415.  The OrigID column will list 415 for the third chunk.
+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*,
@@ -449,41 +474,47 @@ 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 =
-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
-the chunk, and the remaining columns are the Nvalue quantities.  When
-the array is accessed with a row I that exceeds the current number of
-chunks, than a 0.0 is returned by the fix instead of an error, since
-the number of chunks can vary as a simulation runs depending on how
-that value is computed by the compute chunk/atom command.
+accessed on timesteps that are multiples of :math:`N_\text{freq}`, since
+that is when averaging is performed.  The global array has # of rows =
+the number of chunks :math:`N_\text{chunk}`, as calculated by the
+specified :doc:`compute chunk/atom <compute_chunk_atom>` command.  The #
+of columns is :math:`M+1+N_\text{values}`, where :math:`M \in
+\{1,\dotsc,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 the chunk, and
+the remaining columns are the Nvalue quantities.  When the array is
+accessed with a row :math:`I` that exceeds the current number of chunks,
+than a 0.0 is returned by the fix instead of an error, since the number
+of chunks can vary as a simulation runs depending on how that value is
+computed by the compute chunk/atom command.
 
 The array values calculated by this fix are treated as "intensive",
 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
 """"""""""""
@@ -492,7 +523,8 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/histo <fix_ave_histo>`, :doc:`fix ave/time <fix_ave_time>`,
+:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`,
+:doc:`fix ave/histo <fix_ave_histo>`, :doc:`fix ave/time <fix_ave_time>`,
 :doc:`variable <variable>`, :doc:`fix ave/correlate <fix_ave_correlate>`
 
 Default
diff --git a/doc/src/fix_ave_correlate.rst b/doc/src/fix_ave_correlate.rst
index 6653b91d91..1aff749048 100644
--- a/doc/src/fix_ave_correlate.rst
+++ b/doc/src/fix_ave_correlate.rst
@@ -6,7 +6,7 @@ fix ave/correlate command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/correlate Nevery Nrepeat Nfreq value1 value2 ... keyword args ...
 
@@ -73,10 +73,12 @@ Description
 
 Use one or more global scalar values as inputs every few timesteps,
 calculate time correlations between them at varying time intervals,
-and average the correlation data over longer timescales.  The
-resulting correlation values can be time integrated by
-:doc:`variables <variable>` or used by other :doc:`output commands <Howto_output>` such as :doc:`thermo_style custom <thermo_style>`, and can also be written to a file.  See the
-:doc:`fix ave/correlate/long <fix_ave_correlate_long>` command for an
+and average the correlation data over longer timescales.  The resulting
+correlation values can be time integrated by
+:doc:`variables <variable>` or used by other
+:doc:`output commands <Howto_output>` such as
+:doc:`thermo_style custom <thermo_style>`, and can also be written to a file.
+See the :doc:`fix ave/correlate/long <fix_ave_correlate_long>` command for an
 alternate method for computing correlation functions efficiently over
 very long time windows.
 
@@ -89,9 +91,11 @@ Each listed value can be the result of a :doc:`compute <compute>` or
 :doc:`variable <variable>`.  In each case, the compute, fix, or variable
 must produce a global quantity, not a per-atom or local quantity.  If
 you wish to spatial- or time-average or histogram per-atom quantities
-from a compute, fix, or variable, then see the :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/atom <fix_ave_atom>`, or
+from a compute, fix, or variable, then see the
+:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/atom <fix_ave_atom>`, or
 :doc:`fix ave/histo <fix_ave_histo>` commands.  If you wish to convert a
-per-atom quantity into a single global value, see the :doc:`compute reduce <compute_reduce>` command.
+per-atom quantity into a single global value, see the
+:doc:`compute reduce <compute_reduce>` command.
 
 The input values must be all scalars.  What kinds of
 correlations between input values are calculated is determined by the
@@ -110,16 +114,16 @@ be used, since they produce per-atom values.
 For input values from a compute or fix or variable , the bracketed
 index I can be specified using a wildcard asterisk with the index to
 effectively specify multiple values.  This takes the form "\*" or
-"\*n" or "n\*" or "m\*n".  If N = the size of the vector, then an
-asterisk with no numeric values means all indices from 1 to N.  A
+"\*n" or "m\*" or "m\*n".  If :math:`N` is the size of the vector, then an
+asterisk with no numeric values means all indices from 1 to :math:`N`.  A
 leading asterisk means all indices from 1 to n (inclusive).  A
-trailing asterisk means all indices from n to N (inclusive).  A middle
-asterisk means all indices from m to n (inclusive).
+trailing asterisk means all indices from m to :math:`N` (inclusive).
+A middle asterisk means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual elements of the
-vector had been listed one by one.  E.g. these 2 fix ave/correlate
-commands are equivalent, since the :doc:`compute pressure
-<compute_pressure>` command creates a global vector with 6 values.
+vector had been listed one by one.  For example, the following two fix
+ave/correlate commands are equivalent, since the :doc:`compute pressure
+<compute_pressure>` command creates a global vector with six values:
 
 .. code-block:: LAMMPS
 
@@ -139,57 +143,65 @@ commands are equivalent, since the :doc:`compute pressure
 
 ----------
 
-The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-timesteps the input values will be used to calculate correlation data.
-The input values are sampled every *Nevery* timesteps.  The
-correlation data for the preceding samples is computed on timesteps
-that are a multiple of *Nfreq*\ .  Consider a set of samples from some
-initial time up to an output timestep.  The initial time could be the
-beginning of the simulation or the last output time; see the *ave*
+The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}`
+arguments specify on what timesteps the input values will be used to calculate
+correlation data.  The input values are sampled every :math:`N_\text{every}`
+time steps.  The correlation data for the preceding samples is computed on
+time steps that are a multiple of :math:`N_\text{freq}`\ .  Consider a set of
+samples from some initial time up to an output timestep.  The initial time
+could be the beginning of the simulation or the last output time; see the *ave*
 keyword for options.  For the set of samples, the correlation value
-Cij is calculated as:
+:math:`C_{ij}` is calculated as:
 
-.. parsed-literal::
+.. math::
 
-   Cij(delta) = ave(Vi(t)\*Vj(t+delta))
+   C_{ij}(\Delta t) = \left\langle V_i(t) V_j(t+\Delta t)\right\rangle,
 
-which is the correlation value between input values Vi and Vj,
-separated by time delta.  Note that the second value Vj in the pair is
-always the one sampled at the later time.  The ave() represents an
-average over every pair of samples in the set that are separated by
-time delta.  The maximum delta used is of size (\ *Nrepeat*\ -1)\*\ *Nevery*\ .
-Thus the correlation between a pair of input values yields *Nrepeat*
-correlation datums:
+which is the correlation value between input values :math:`V_i` and
+:math:`V_j`, separated by time :math:`\Delta t`.  Note that the second value
+:math:`V_j` in the pair is always the one sampled at the later time.  The
+average is an average over every pair of samples in the set that are separated
+by time :math:`\Delta t`.  The maximum :math:`\Delta t` used is of size
+:math:`(N_\text{repeat} - 1) N_\text{every}`\ .
+Thus the correlation between a pair of input values yields
+:math:`N_\text{repeat}` correlation data:
 
-.. parsed-literal::
+.. math::
 
-   Cij(0), Cij(Nevery), Cij(2\*Nevery), ..., Cij((Nrepeat-1)\*Nevery)
+   C_{ij}(0), C_{ij}(N_\text{every}), C_{ij}(2N_\text{every}), \dotsc,
+     C_{ij}\bigl((N_\text{repeat}-1) N_\text{every}\bigr)
 
-For example, if Nevery=5, Nrepeat=6, and Nfreq=100, then values on
-timesteps 0,5,10,15,...,100 will be used to compute the final averages
-on timestep 100.  Six averages will be computed: Cij(0), Cij(5),
-Cij(10), Cij(15), Cij(20), and Cij(25).  Cij(10) on timestep 100 will
-be the average of 19 samples, namely Vi(0)\*Vj(10), Vi(5)\*Vj(15),
-Vi(10)\*V j20), Vi(15)\*Vj(25), ..., Vi(85)\*Vj(95), Vi(90)\*Vj(100).
+For example, if :math:`N_\text{every}=5`, :math:`N_\text{repeat}=6`, and
+:math:`N_\text{freq}=100`, then values on time steps
+:math:`0, 5, 10, 15,\dotsc,100` will be used to compute the final averages
+on time step 100.  Six averages will be computed: :math:`C_{ij}(0)`,
+:math:`C_{ij}(5)`, :math:`C_{ij}(10)`, :math:`C_{ij}(15)`, :math:`C_{ij}(20)`,
+and :math:`C_{ij}(25)`.  :math:`C_{ij}(10)` on time step 100 will
+be the average of 19 samples, namely :math:`V_i(0) V_j(10)`,
+:math:`V_i(5) V_j(15)`, :math:`V_i(10) V_j(20)`,
+:math:`V_i(15) V_j(25), \dotsc,`
+:math:`V_i(85) V_j(95)`, and :math:`V_i(90) V_j(100)`.
 
-*Nfreq* must be a multiple of *Nevery*\ ; *Nevery* and *Nrepeat* must be
-non-zero.  Also, if the *ave* keyword is set to *one* which is the
-default, then *Nfreq* >= (\ *Nrepeat*\ -1)\*\ *Nevery* is required.
+:math:`N_\text{freq}` must be a multiple of :math:`N_\text{every}`;
+:math:`N_\text{every}` and :math:`N_\text{repeat}` must be non-zero.
+Also, if the *ave* keyword is set to *one* which is the default, then
+:math:`N_\text{freq} \ge (N_\text{repeat} -1) N_\text{every}` is required.
 
 ----------
 
 If a value begins with "c\_", a compute ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the compute is used.  If a
-bracketed term is appended, the Ith element of the global vector
-calculated by the compute is used.  See the discussion above for how I
-can be specified with a wildcard asterisk to effectively specify
+bracketed term is appended, the :math:`I^\text{th}` element of the global
+vector calculated by the compute is used.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
 multiple values.
 
 Note that there is a :doc:`compute reduce <compute_reduce>` command
-which can sum per-atom quantities into a global scalar or vector which
-can thus be accessed by fix ave/correlate.  Or it can be a compute
-defined not in your input script, but by :doc:`thermodynamic output <thermo_style>` or other fixes such as :doc:`fix nvt <fix_nh>`
+that can sum per-atom quantities into a global scalar or vector which
+can then be accessed by fix ave/correlate.  It can also be a compute defined
+not in your input script, but by :doc:`thermodynamic output <thermo_style>`
+or other fixes such as :doc:`fix nvt <fix_nh>`
 or :doc:`fix temp/rescale <fix_temp_rescale>`.  See the doc pages for
 these commands which give the IDs of these computes.  Users can also
 write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
@@ -197,93 +209,95 @@ write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
 If a value begins with "f\_", a fix ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the fix is used.  If a
-bracketed term is appended, the Ith element of the global vector
-calculated by the fix is used.  See the discussion above for how I can
-be specified with a wildcard asterisk to effectively specify multiple
-values.
+bracketed term is appended, the :math:`I^\text{th}` element of the global
+vector calculated by the fix is used.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
+multiple values.
 
 Note that some fixes only produce their values on certain timesteps,
-which must be compatible with *Nevery*, else an error will result.
-Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
+which must be compatible with :math:`N_\text{every}`, else an error will
+result.  Users can also write code for their own fix styles and
+:doc:`add them to LAMMPS <Modify>`.
 
-If a value begins with "v\_", a variable name must follow which has
-been previously defined in the input script.  Only equal-style or
-vector-style variables can be referenced; the latter requires a
-bracketed term to specify the Ith element of the vector calculated by
-the variable.  See the :doc:`variable <variable>` command for details.
-Note that variables of style *equal* or *vector* define a formula
-which can reference individual atom properties or thermodynamic
-keywords, or they can invoke other computes, fixes, or variables when
-they are evaluated, so this is a very general means of specifying
-quantities to time correlate.
+If a value begins with "v\_", a variable name must follow which has been
+previously defined in the input script.  Only equal-style or vector-style
+variables can be referenced; the latter requires a bracketed term to specify
+the :math:`I^\text{th}` element of the vector calculated by the variable.
+See the :doc:`variable <variable>` command for details. Note that variables of
+style *equal* or *vector* define a formula which can reference individual atom
+properties or thermodynamic keywords, or they can invoke other computes, fixes,
+or variables when they are evaluated, so this is a very general means of
+specifying quantities to time correlate.
 
 ----------
 
 Additional optional keywords also affect the operation of this fix.
 
 The *type* keyword determines which pairs of input values are
-correlated with each other.  For N input values Vi, for i = 1 to N,
-let the number of pairs = Npair.  Note that the second value in the
-pair Vi(t)\*Vj(t+delta) is always the one sampled at the later time.
+correlated with each other.  For :math:`N` input values :math:`V_i`,
+with :math:`i \in \{1,\dotsc,N\}`, let the number of pairs be
+:math:`N_\text{pair}`.  Note that the second value in the
+pair, :math:`V_i(t) V_j(t+\Delta t)`, is always the one sampled at the later
+time.
 
 * If *type* is set to *auto* then each input value is correlated with
-  itself.  I.e. Cii = Vi\*Vi, for i = 1 to N, so Npair = N.
-* If *type* is set
-  to *upper* then each input value is correlated with every succeeding
-  value.  I.e. Cij = Vi\*Vj, for i < j, so Npair = N\*(N-1)/2.
-* If *type* is set
-  to *lower* then each input value is correlated with every preceding
-  value.  I.e. Cij = Vi\*Vj, for i > j, so Npair = N\*(N-1)/2.
+  itself (i.e., :math:`C_{ii} = V_i^2` for :math:`i \in \{1,\dotsc,N\}`,
+  so :math:`N_\text{pair} = N`).
+* If *type* is set to *upper* then each input value is correlated with every
+  succeeding value (i.e., :math:`C_{ij} = V_i V_j` for :math:`i < j`, so
+  :math:`N_\text{pair} = N (N-1)/2`).
+* If *type* is set to *lower* then each input value is correlated with every
+  preceding value (i.e., :math:`C_{ij} = V_i V_j` for :math:`i > j`, so
+  :math:`N_\text{pair} = N(N-1)/2`).
 * If *type* is set to *auto/upper* then each input value is correlated
-  with itself and every succeeding value.  I.e. Cij = Vi\*Vj, for i >= j,
-  so Npair = N\*(N+1)/2.
+  with itself and every succeeding value (i.e., :math:`C_{ij} = V_i V_j`
+  for :math:`i \ge j`, so :math:`N_\text{pair} = N(N+1)/2`).
 * If *type* is set to *auto/lower* then each input value is correlated
-  with itself and every preceding value.  I.e. Cij = Vi\*Vj, for i <= j,
-  so Npair = N\*(N+1)/2.
+  with itself and every preceding value (i.e., :math:`C_{ij} = V_i V_j`
+  for :math:`i \le j`, so :math:`N_\text{pair} = N(N+1)/2`).
 * If *type* is set to *full* then each input value is correlated with
-  itself and every other value.  I.e. Cij = Vi\*Vj, for i,j = 1,N so
-  Npair = N\^2.
+  itself and every other value (i.e., :math:`C_{ij} = V_i V_j` for
+  :math:`\{i,j\} = \{1,N\}`, so :math:`N_\text{pair} = N^2`).
 
-The *ave* keyword determines what happens to the accumulation of
-correlation samples every *Nfreq* timesteps.  If the *ave* setting is
-*one*, then the accumulation is restarted or zeroed every *Nfreq*
-timesteps.  Thus the outputs on successive *Nfreq* timesteps are
+The *ave* keyword determines what happens to the accumulation of correlation
+samples every :math:`N_\text{freq}` timesteps.  If the *ave* setting is *one*,
+then the accumulation is restarted or zeroed every :math:`N_\text{freq}`
+timesteps.  Thus the outputs on successive :math:`N_\text{freq}` timesteps are
 essentially independent of each other.  The exception is that the
-Cij(0) = Vi(T)\*Vj(T) value at a timestep T, where T is a multiple of
-*Nfreq*, contributes to the correlation output both at time T and at
-time T+Nfreq.
+:math:`C_{ij}(0) = V_i(t) V_j(t)` value at a time step :math:`t,` where
+:math:`t` is a multiple of :math:`N_\text{freq}`, contributes to the
+correlation output both at time :math:`t` and at time :math:`t+N_\text{freq}`.
 
-If the *ave* setting is *running*, then the accumulation is never
-zeroed.  Thus the output of correlation data at any timestep is the
-average over samples accumulated every *Nevery* steps since the fix
-was defined.  it can only be restarted by deleting the fix via the
-:doc:`unfix <unfix>` command, or by re-defining the fix by re-specifying
-it.
+If the *ave* setting is *running*, then the accumulation is never zeroed.
+Thus the output of correlation data at any timestep is the average over samples
+accumulated every :math:`N_\text{every}` steps since the fix was defined.
+It can only be restarted by deleting the fix via the :doc:`unfix <unfix>`
+command, or by re-defining the fix by re-specifying it.
 
-The *start* keyword specifies what timestep the accumulation of
+The *start* keyword specifies what time step the accumulation of
 correlation samples will begin on.  The default is step 0.  Setting it
 to a larger value can avoid adding non-equilibrated data to the
 correlation averages.
 
-The *prefactor* keyword specifies a constant which will be used as a
-multiplier on the correlation data after it is averaged.  It is
-effectively a scale factor on Vi\*Vj, which can be used to account for
-the size of the time window or other unit conversions.
+The *prefactor* keyword specifies a constant which will be used as a multiplier
+on the correlation data after it is averaged.  It is effectively a scale factor
+on :math:`V_i V_j`, which can be used to account for the size of the time
+window or other unit conversions.
 
-The *file* keyword allows a filename to be specified.  Every *Nfreq*
-steps, an array of correlation data is written to the file.  The
-number of rows is *Nrepeat*, as described above.  The number of
-columns is the Npair+2, also as described above.  Thus the file ends
-up to be a series of these array sections.
+The *file* keyword allows a filename to be specified.  Every
+:math:`N_\text{freq}` steps, an array of correlation data is written to the
+file.  The number of rows is :math:`N_\text{repeat}`, as described above.
+The number of columns is :math:`N_\text{pair}+2`, also as described above.
+Thus the file ends up to be a series of these array sections.
 
 The *overwrite* keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
 output.  This option can only be used with the *ave running* setting.
 
-The *title1* and *title2* and *title3* keywords allow specification of
-the strings that will be printed as the first 3 lines of the output
-file, assuming the *file* keyword was used.  LAMMPS uses default
-values for each of these, so they do not need to be specified.
+The *title1*, *title2*, and *title3* keywords allow specification of
+the strings that will be printed as the first three lines of the output file,
+assuming the *file* keyword was used.  LAMMPS uses default values for each of
+these, so they do not need to be specified.
 
 By default, these header lines are as follows:
 
@@ -300,18 +314,19 @@ appropriate fields from the fix ave/correlate command.
 
 ----------
 
-Let Sij = a set of time correlation data for input values I and J,
-namely the *Nrepeat* values:
+Let :math:`S_{ij}` be a set of time correlation data for input values
+:math:`I` and :math:`J`, namely the :math:`N_\text{repeat}` values:
 
-.. parsed-literal::
+.. math::
 
-   Sij = Cij(0), Cij(Nevery), Cij(2\*Nevery), ..., Cij(\*Nrepeat-1)\*Nevery)
+   S_{ij} = C_{ij}(0), C_{ij}(N_\text{every}), C_{ij}(2N_\text{every}),
+    \dotsc, C_{ijI}\bigl((N_\text{repeat}-1) N_\text{every}\bigr)
 
-As explained below, these datums are output as one column of a global
+As explained below, these data are output as one column of a global
 array, which is effectively the correlation matrix.
 
 The *trap* function defined for :doc:`equal-style variables <variable>`
-can be used to perform a time integration of this vector of datums,
+can be used to perform a time integration of this vector of data,
 using a trapezoidal rule.  This is useful for calculating various
 quantities which can be derived from time correlation data.  If a
 normalization factor is needed for the time integration, it can be
@@ -322,40 +337,43 @@ included in the variable formula or via the *prefactor* keyword.
 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 = *Nrepeat*
-and # of columns = Npair+2.  The first column has the time delta (in
-timesteps) between the pairs of input values used to calculate the
-correlation, as described above.  The second column has the number of
-samples contributing to the correlation average, as described above.
-The remaining Npair columns are for I,J pairs of the N input values,
-as determined by the *type* keyword, as described above.
+accessed on timesteps that are multiples of :math:`N_\text{freq}` since that is
+when averaging is performed.  The global array has # of rows
+:math:`N_\text{repeat}` and # of columns :math:`N_\text{pair}+2`.  The first
+column has the time :math:`\Delta t` (in time steps) between the pairs of input
+values used to calculate the correlation, as described above.  The second
+column has the number of samples contributing to the correlation average, as
+described above.  The remaining Npair columns are for :math:`I,J` pairs of the
+:math:`N` input values, as determined by the *type* keyword, as described
+above.
 
-* For *type* = *auto*, the Npair = N columns are ordered: C11, C22, ...,
-  CNN.
-* For *type* = *upper*, the Npair = N\*(N-1)/2 columns are ordered: C12,
-  C13, ..., C1N, C23, ..., C2N, C34, ..., CN-1N.
-* For *type* = *lower*, the Npair = N\*(N-1)/2 columns are ordered: C21,
-  C31, C32, C41, C42, C43, ..., CN1, CN2, ..., CNN-1.
-* For *type* = *auto/upper*, the Npair = N\*(N+1)/2 columns are ordered:
-  C11, C12, C13, ..., C1N, C22, C23, ..., C2N, C33, C34, ..., CN-1N,
-  CNN.
-* For *type* = *auto/lower*, the Npair = N\*(N+1)/2 columns are ordered:
-  C11, C21, C22, C31, C32, C33, C41, ..., C44, CN1, CN2, ..., CNN-1,
-  CNN.
-* For *type* = *full*, the Npair = N\^2 columns are ordered: C11, C12,
-  ..., C1N, C21, C22, ..., C2N, C31, ..., C3N, ..., CN1, ..., CNN-1,
-  CNN.
+* For *type* = *auto*, the :math:`N_\text{pair} = N` columns are ordered:
+  :math:`C_{11}, C_{22}, \dotsc, C_{NN}`
+* For *type* = *upper*, the :math:`N_\text{pair} = N(N-1)/2` columns are
+  ordered: :math:`C_{12}, C_{13}, \dotsc, C_{1N}, C_{23}, \dotsc, C_{2N},
+  C_{34}, \dotsc, C_{N-1,N}`
+* For *type* = *lower*, the :math:`N_\text{pair} = N(N-1)/2` columns are
+  ordered: :math:`C_{21}, C_{31}, C_{32}, C_{41}, C_{42}, C_{43I}, \dotsc,
+  C_{N1}, C_{N2}, \dotsc, C_{N,N-1}`
+* For *type* = *auto/upper*, the :math:`N_\text{pair} = N(N+1)/2` columns are
+  ordered: :math:`C_{11}, C_{12}, C_{13}, \dotsc, C_{1N}, C_{22}, C_{23},
+  \dotsc, C_{2N}, C_{33}, C_{34}, \dotsc, C_{N-1,N}, C_{NN}`
+* For *type* = *auto/lower*, the :math:`N_\text{pair} = N(N+1)/2` columns are
+  ordered: :math:`C_{11}, C_{21}, C_{22}, C_{31}, C_{32}, C_{33}, C_{41},
+  \dotsc, C_{44}, C_{N1}, C_{N2}, \dotsc, C_{N,N-1}, C_{NN}`
+* For *type* = *full*, the :math:`N_\text{pair} = N^2` columns are ordered:
+  :math:`C_{11}, C_{12}, \dotsc, C_{1N}, C_{21}, C_{22}, \dotsc, C_{2N},
+  C_{31}, \dotsc, C_{3N}, \dotsc, C_{N1}, \dotsc, C_{N,N-1}, C_{NN}`
 
-The array values calculated by this fix are treated as intensive.  If
+The array values calculated by this fix are treated as extensive.  If
 you need to divide them by the number of atoms, you must do this in a
-later processing step, e.g. when using them in a
-:doc:`variable <variable>`.
+later processing step (e.g., when using them in a :doc:`variable <variable>`).
 
 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>`.
@@ -368,7 +386,8 @@ Related commands
 """"""""""""""""
 
 :doc:`fix ave/correlate/long <fix_ave_correlate_long>`,
-:doc:`compute <compute>`, :doc:`fix ave/time <fix_ave_time>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`,
+:doc:`compute <compute>`, :doc:`fix ave/time <fix_ave_time>`,
+:doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`,
 :doc:`fix ave/histo <fix_ave_histo>`, :doc:`variable <variable>`
 
 Default
diff --git a/doc/src/fix_ave_correlate_long.rst b/doc/src/fix_ave_correlate_long.rst
index a69d8f5695..d5120b1af5 100644
--- a/doc/src/fix_ave_correlate_long.rst
+++ b/doc/src/fix_ave_correlate_long.rst
@@ -6,14 +6,14 @@ fix ave/correlate/long command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/correlate/long Nevery Nfreq value1 value2 ... keyword args ...
 
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * ave/correlate/long = style name of this fix command
-* Nevery = use input values every this many timesteps
-* Nfreq = save state of the time correlation functions every this many timesteps
+* Nevery = use input values every this many time steps
+* Nfreq = save state of the time correlation functions every this many time steps
 * one or more input values can be listed
 * value = c_ID, c_ID[N], f_ID, f_ID[N], v_name
 
@@ -38,7 +38,7 @@ Syntax
          auto/lower = auto + lower
          full = correlate each value with every other value, including itself = auto + upper + lower
        *start* args = Nstart
-         Nstart = start accumulating correlations on this timestep
+         Nstart = start accumulating correlations on this time step
        *file* arg = filename
          filename = name of file to output correlation data to
        *overwrite* arg = none = overwrite output file with only latest output
@@ -66,10 +66,11 @@ Examples
 Description
 """""""""""
 
-This fix is similar in spirit and syntax to the :doc:`fix ave/correlate <fix_ave_correlate>`.
+This fix is similar in spirit and syntax to the
+:doc:`fix ave/correlate <fix_ave_correlate>`.
 However, this fix allows the efficient calculation of time correlation
 functions on-the-fly over extremely long time windows with little
-additional CPU overhead, using a multiple-tau method
+additional CPU overhead, using a multiple-:math:`\tau` method
 :ref:`(Ramirez) <Ramirez>` that decreases the resolution of the stored
 correlation function with time.  It is not a full drop-in replacement.
 
@@ -78,37 +79,41 @@ specified values may represent calculations performed by computes and
 fixes which store their own "group" definitions.
 
 Each listed value can be the result of a compute or fix or the
-evaluation of an equal-style variable. See the :doc:`fix ave/correlate <fix_ave_correlate>` page for details.
+evaluation of an equal-style variable. See the
+:doc:`fix ave/correlate <fix_ave_correlate>` page for details.
 
-The *Nevery* and *Nfreq* arguments specify on what timesteps the input
-values will be used to calculate correlation data, and the frequency
-with which the time correlation functions will be output to a file.
-Note that there is no *Nrepeat* argument, unlike the :doc:`fix ave/correlate <fix_ave_correlate>` command.
+The *Nevery* and *Nfreq* arguments specify on what time steps the input
+values will be used to calculate correlation data and the frequency
+with which the time correlation functions will be output to a file,
+respectively.
+Note that there is no *Nrepeat* argument, unlike the
+:doc:`fix ave/correlate <fix_ave_correlate>` command.
 
 The optional keywords *ncorr*, *nlen*, and *ncount* are unique to this
 command and determine the number of correlation points calculated and
 the memory and CPU overhead used by this calculation. *Nlen* and
 *ncount* determine the amount of averaging done at longer correlation
-times.  The default values *nlen=16*, *ncount=2* ensure that the
-systematic error of the multiple-tau correlator is always below the
+times.  The default values *nlen* = 16 and *ncount* = 2 ensure that the
+systematic error of the multiple-:math:`\tau` correlator is always below the
 level of the statistical error of a typical simulation (which depends
 on the ensemble size and the simulation length).
 
 The maximum correlation time (in time steps) that can be reached is
-given by the formula (nlen-1) \* ncount\^(ncorr-1).  Longer correlation
+given by the formula :math:`(nlen-1) ncount^{(ncorr-1)}`.  Longer correlation
 times are discarded and not calculated.  With the default values of
-the parameters (ncorr=20, nlen=16 and ncount=2), this corresponds to
-7864320 time steps.  If longer correlation times are needed, the value
-of ncorr should be increased. Using nlen=16 and ncount=2, with
-ncorr=30, the maximum number of steps that can be correlated is
-80530636808.  If ncorr=40, correlation times in excess of 8e12 time
-steps can be calculated.
+the parameters (:math:`ncorr=20`, :math:`nlen=16` and :math:`ncount=2`),
+this corresponds to 7864320 time steps.  If longer correlation times are
+needed, the value of ncorr should be increased. Using :math:`nlen=16` and
+:math:`ncount=2`, with :math:`ncorr=30`, the maximum number of steps that can
+be correlated is 80530636808.  If :math:`ncorr=40`, correlation times in excess
+of :math:`8\times 10^{12}` time steps can be calculated.
 
 The total memory needed for each correlation pair is roughly
-4\*ncorr\*nlen\*8 bytes. With the default values of the parameters, this
-corresponds to about 10 KB.
+:math:`4 \times ncorr\times nlen \times 8` bytes.
+With the default values of the parameters, this corresponds to about 10 KB.
 
-For the meaning of the additional optional keywords, see the :doc:`fix ave/correlate <fix_ave_correlate>` doc page.
+For the meaning of the additional optional keywords, see the
+:doc:`fix ave/correlate <fix_ave_correlate>` doc page.
 
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
@@ -128,7 +133,8 @@ Restrictions
 """"""""""""
 
 This compute is part of the EXTRA-FIX package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.  See the
+:doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
@@ -140,8 +146,9 @@ Default
 
 none
 
-The option defaults for keywords that are also keywords for the :doc:`fix ave/correlate <fix_ave_correlate>` command are as follows: type =
-auto, start = 0, no file output, title 1,2 = strings as described on
+The option defaults for keywords that are also keywords for the
+:doc:`fix ave/correlate <fix_ave_correlate>` command are as follows:
+type = auto, start = 0, no file output, title 1,2 = strings as described on
 the :doc:`fix ave/correlate <fix_ave_correlate>` doc page.
 
 The option defaults for keywords unique to this command are as
diff --git a/doc/src/fix_ave_histo.rst b/doc/src/fix_ave_histo.rst
index 5d36a372c3..e915526aa7 100644
--- a/doc/src/fix_ave_histo.rst
+++ b/doc/src/fix_ave_histo.rst
@@ -10,7 +10,7 @@ fix ave/histo/weight command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style Nevery Nrepeat Nfreq lo hi Nbin value1 value2 ... keyword args ...
 
@@ -22,7 +22,7 @@ Syntax
 * lo,hi = lo/hi bounds within which to histogram
 * Nbin = # of histogram bins
 * one or more input values can be listed
-* value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name
+* value = *x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, c_ID, c_ID[N], f_ID, f_ID[N], v_name
 
   .. parsed-literal::
 
@@ -126,26 +126,27 @@ length.  The first value (a scalar or vector) is what is histogrammed
 into bins, in the same manner the fix ave/histo command operates.  The
 second value (a scalar or vector) is used as a "weight".  This means
 that instead of each value tallying a "1" to its bin, the
-corresponding weight is tallied.  E.g. The Nth entry (weight) in the
-second vector is tallied to the bin corresponding to the Nth entry in
-the first vector.
+corresponding weight is tallied.  For example, the :math:`N^\text{th}` entry
+(weight) in the second vector is tallied to the bin corresponding to the
+:math:`N^\text{th}` entry in the first vector.
 
 ----------
 
 For input values from a compute or fix or variable, the bracketed
 index I can be specified using a wildcard asterisk with the index to
 effectively specify multiple values.  This takes the form "\*" or
-"\*n" or "n\*" or "m\*n".  If N = the size of the vector (for *mode* =
-scalar) or the number of columns in the array (for *mode* = vector),
-then an asterisk with no numeric values means all indices from 1 to N.
+"\*n" or "m\*" or "m\*n".  If :math:`N` is the size of the vector
+(for *mode* = scalar) or the number of columns in the array
+(for *mode* = vector), then an asterisk with no numeric values means all
+indices from 1 to :math:`N`\ .
 A leading asterisk means all indices from 1 to n (inclusive).  A
-trailing asterisk means all indices from n to N (inclusive).  A middle
+trailing asterisk means all indices from m to :math:`N` (inclusive).  A middle
 asterisk means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual elements of the
-vector or columns of the array had been listed one by one.  E.g. these
-2 fix ave/histo commands are equivalent, since the :doc:`compute
-com/chunk <compute_com_chunk>` command creates a global array with 3
+vector or columns of the array had been listed one by one.  For example, the
+following two fix ave/histo commands are equivalent, since the :doc:`compute
+com/chunk <compute_com_chunk>` command creates a global array with three
 columns:
 
 .. code-block:: LAMMPS
@@ -164,29 +165,33 @@ columns:
 
 ----------
 
-The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-timesteps the input values will be used in order to contribute to the
-histogram.  The final histogram is generated on timesteps that are
-multiple of *Nfreq*\ .  It is averaged over *Nrepeat* histograms,
-computed in the preceding portion of the simulation every *Nevery*
-timesteps.  *Nfreq* must be a multiple of *Nevery* and *Nevery* must
-be non-zero even if *Nrepeat* is 1.  Also, the timesteps
-contributing to the histogram value cannot overlap,
-i.e. Nrepeat\*Nevery can not exceed Nfreq.
+The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}`
+arguments specify on what time steps the input values will be used in order to
+contribute to the histogram.  The final histogram is generated on time steps
+that are multiple of :math:`N_\text{freq}`\ .  It is averaged over
+:math:`N_\text{repeat}` histograms, computed in the preceding portion of the
+simulation every :math:`N_\text{every}` time steps.
+:math:`N_\text{freq}` must be a multiple of :math:`N_\text{every}` and
+:math:`N_\text{every}` must be non-zero even if :math:`N_\text{repeat}` is 1.
+Also, the time steps contributing to the histogram value cannot overlap
+(i.e., :math:`N_\text{repeat}\times N_\text{every}` cannot exceed
+:math:`N_\text{freq}`).
 
-For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then input values
-on timesteps 90,92,94,96,98,100 will be used to compute the final
-histogram on timestep 100.  Similarly for timesteps
-190,192,194,196,198,200 on timestep 200, etc.  If Nrepeat=1 and Nfreq
-= 100, then no time averaging of the histogram is done; a histogram is
-simply generated on timesteps 100,200,etc.
+For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and
+:math:`N_\text{freq}=100`, then input values on time steps 90, 92, 94, 96, 98,
+and 100 will be used to compute the final histogram on timestep 100.
+Similarly for timesteps 190, 192, 194, 196, 198, and 200 on timestep 200, etc.
+If :math:`N_\text{repeat}=1` and :math:`N_\text{freq} = 100`, then no time
+averaging of the histogram is done; a histogram is simply generated on
+timesteps 100, 200, etc.
 
 ----------
 
-The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
-self-explanatory.  Note that other atom attributes can be used as
-inputs 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 (*x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, and
+*fz*) are self-explanatory.  Note that other atom attributes can be used as
+inputs to this fix by using the
+:doc:`compute property/atom <compute_property_atom>` command and then
+specifying an input value from that compute.
 
 If a value begins with "c\_", a compute ID must follow which has been
 previously defined in the input script.  If *mode* = scalar, then if
@@ -201,12 +206,14 @@ how I can be specified with a wildcard asterisk to effectively specify
 multiple values.
 
 Note that there is a :doc:`compute reduce <compute_reduce>` command
-which can sum per-atom quantities into a global scalar or vector which
-can thus be accessed by fix ave/histo.  Or it can be a compute defined
-not in your input script, but by :doc:`thermodynamic output <thermo_style>` or other fixes such as :doc:`fix nvt <fix_nh>`
+that can sum per-atom quantities into a global scalar or vector, which
+can then be accessed by fix ave/histo.  It can also be a compute defined
+not in your input script, but by :doc:`thermodynamic output <thermo_style>`
+or other fixes such as :doc:`fix nvt <fix_nh>`
 or :doc:`fix temp/rescale <fix_temp_rescale>`.  See the doc pages for
 these commands which give the IDs of these computes.  Users can also
-write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
+write code for their own compute styles and
+:doc:`add them to LAMMPS <Modify>`.
 
 If a value begins with "f\_", a fix ID must follow which has been
 previously defined in the input script.  If *mode* = scalar, then if
@@ -215,21 +222,22 @@ is used.  If a bracketed term is appended, the Ith element of the
 global vector calculated by the fix is used.  If *mode* = vector, then
 if no bracketed term is appended, the global or per-atom or local
 vector calculated by the fix is used.  If a bracketed term is
-appended, the Ith column of the global or per-atom or local array
-calculated by the fix is used.  See the discussion above for how I can
-be specified with a wildcard asterisk to effectively specify multiple
-values.
+appended, the :math:`I^\text{th}` column of the global or per-atom or local
+array calculated by the fix is used.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
+multiple values.
 
 Note that some fixes only produce their values on certain timesteps,
-which must be compatible with *Nevery*, else an error will result.
-Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
+which must be compatible with :math:`N_\text{every}`, else an error will
+result.  Users can also write code for their own fix styles and
+:doc:`add them to LAMMPS <Modify>`.
 
 If a value begins with "v\_", a variable name must follow which has
 been previously defined in the input script.  If *mode* = scalar, then
 only equal-style or vector-style variables can be used, which both
 produce global values.  In this mode, a vector-style variable requires
-a bracketed term to specify the Ith element of the vector calculated
-by the variable.  If *mode* = vector, then only vector-style or
+a bracketed term to specify the :math:`I^\text{th}` element of the vector
+calculated by the variable.  If *mode* = vector, then only vector-style or
 atom-style variables can be used, which produce a global or per-atom
 vector respectively.  The vector-style variable must be used without a
 bracketed term.  See the :doc:`variable <variable>` command for details.
@@ -259,44 +267,44 @@ keyword should be used to specify which output will be used.  The
 remaining input arguments must still be consistent.
 
 The *beyond* keyword determines how input values that fall outside the
-*lo* to *hi* bounds are treated.  Values such that *lo* <= value <=
-*hi* are assigned to one bin.  Values on a bin boundary are assigned
-to the lower of the 2 bins.  If *beyond* is set to *ignore* then
-values < *lo* and values > *hi* are ignored, i.e. they are not binned.
-If *beyond* is set to *end* then values < *lo* are counted in the
-first bin and values > *hi* are counted in the last bin.  If *beyond*
-is set to *extend* then two extra bins are created, so that there are
-Nbins+2 total bins.  Values < *lo* are counted in the first bin and
-values > *hi* are counted in the last bin (Nbins+2).  Values between
-*lo* and *hi* (inclusive) are counted in bins 2 through Nbins+1.  The
-"coordinate" stored and printed for these two extra bins is *lo* and
-*hi*\ .
+*lo* to *hi* bounds are treated.  Values such that *lo* :math:`\le` value
+:math:`\le` *hi* are assigned to one bin.  Values on a bin boundary are
+assigned to the lower of the two bins.  If *beyond* is set to *ignore* then
+values :math:`<` *lo* and values :math:`>` *hi* are ignored (i.e., they are not
+binned). If *beyond* is set to *end*, then values :math:`<` *lo* are counted in
+the first bin and values :math:`>` *hi* are counted in the last bin.
+If *beyond* is set to *extend*, then two extra bins are created so that there
+are :math:`N_\text{bins}+2` total bins.  Values :math:`<` *lo* are counted in
+the first bin and values :math:`>` *hi* are counted in the last bin
+:math:`(N_\text{bins}+2)`\ .  Values between
+*lo* and *hi* (inclusive) are counted in bins 2 through
+:math:`N_\text{bins}+1`\ .  The "coordinate" stored and printed for these two
+extra bins is *lo* and *hi*\ .
 
-The *ave* keyword determines how the histogram produced every *Nfreq*
-steps are averaged with histograms produced on previous steps that
-were multiples of *Nfreq*, before they are accessed by another output
-command or written to a file.
+The *ave* keyword determines how the histogram produced every
+:math:`N_\text{freq}` steps are averaged with histograms produced on previous
+steps that were multiples of :math:`N_\text{freq}`, before they are accessed by
+another output command or written to a file.
 
 If the *ave* setting is *one*, then the histograms produced on
-timesteps that are multiples of *Nfreq* are independent of each other;
-they are output as-is without further averaging.
+timesteps that are multiples of :math:`N_\text{freq}` are independent of each
+other; they are output as-is without further averaging.
 
 If the *ave* setting is *running*, then the histograms produced on
-timesteps that are multiples of *Nfreq* are summed and averaged in a
-cumulative sense before being output.  Each bin value in the histogram
-is thus the average of the bin value produced on that timestep with
-all preceding values for the same bin.  This running average begins
-when the fix is defined; it can only be restarted by deleting the fix
-via the :doc:`unfix <unfix>` command, or by re-defining the fix by
-re-specifying it.
+timesteps that are multiples of :math:`N_\text{freq}` are summed and averaged
+in a cumulative sense before being output.  Each bin value in the histogram
+is thus the average of the bin value produced on that timestep with all
+preceding values for the same bin.  This running average begins when the fix is
+defined; it can only be restarted by deleting the fix via the
+:doc:`unfix <unfix>` command, or by re-defining the fix by re-specifying it.
 
 If the *ave* setting is *window*, then the histograms produced on
-timesteps that are multiples of *Nfreq* are summed within a moving
-"window" of time, so that the last M histograms are used to produce
-the output.  E.g. if M = 3 and Nfreq = 1000, then the output on step
-10000 will be the combined histogram of the individual histograms on
-steps 8000,9000,10000.  Outputs on early steps will be sums over less
-than M histograms if they are not available.
+timesteps that are multiples of :math:`N_\text{freq}` are summed within a
+moving "window" of time, so that the last :math:`M` histograms are used to
+produce the output (e.g., if :math:`M = 3` and :math:`N_\text{freq} = 1000`,
+then the output on step 10000 will be the combined histogram of the individual
+histograms on steps 8000, 9000, and 10000.  Outputs on early steps will be sums
+over less than :math:`M` histograms if they are not available.
 
 The *start* keyword specifies what timestep histogramming will begin
 on.  The default is step 0.  Often input values can be 0.0 at time 0,
@@ -321,8 +329,8 @@ The *overwrite* keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
 output.  This option can only be used with the *ave running* setting.
 
-The *title1* and *title2* and *title3* keywords allow specification of
-the strings that will be printed as the first 3 lines of the output
+The *title1*, *title2*, and *title3* keywords allow specification of
+the strings that will be printed as the first three lines of the output
 file, assuming the *file* keyword was used.  LAMMPS uses default
 values for each of these, so they do not need to be specified.
 
@@ -336,7 +344,7 @@ By default, these header lines are as follows:
 
 In the first line, ID is replaced with the fix-ID.  The second line
 describes the six values that are printed at the first of each section
-of output.  The third describes the 4 values printed for each bin in
+of output.  The third describes the four values printed for each bin in
 the histogram.
 
 ----------
@@ -344,13 +352,14 @@ the histogram.
 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 produces a global vector and global array 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 a histogram is generated.  The global vector has 4
+can only be accessed on timesteps that are multiples of :math:`N_\text{freq}`
+since that is when a histogram is generated.  The global vector has four
 values:
 
 * 1 = total counts in the histogram
@@ -358,19 +367,20 @@ values:
 * 3 = min value of all input values, including ones not histogrammed
 * 4 = max value of all input values, including ones not histogrammed
 
-The global array has # of rows = Nbins and # of columns = 3.  The
+The global array has :math:`N_\text{bins}` rows and three columns.  The
 first column has the bin coordinate, the second column has the count of
 values in that histogram bin, and the third column has the bin count
 divided by the total count (not including missing counts), so that the
 values in the third column sum to 1.0.
 
 The vector and array values calculated by this fix are all treated as
-intensive.  If this is not the case, e.g. due to histogramming
-per-atom input values, then you will need to account for that when
+intensive.  If this is not the case (e.g., due to histogramming
+per-atom input values), then you will need to account for that when
 interpreting the values produced by this fix.
 
 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
 """"""""""""
@@ -379,7 +389,8 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/time <fix_ave_time>`,
+:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`,
+:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/time <fix_ave_time>`,
 :doc:`variable <variable>`, :doc:`fix ave/correlate <fix_ave_correlate>`,
 
 Default
diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst
index 99300cfe26..0308ecc92a 100644
--- a/doc/src/fix_ave_time.rst
+++ b/doc/src/fix_ave_time.rst
@@ -6,15 +6,15 @@ fix ave/time command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/time Nevery Nrepeat Nfreq value1 value2 ... keyword args ...
 
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * ave/time = style name of this fix command
-* Nevery = use input values every this many timesteps
+* Nevery = use input values every this many time steps
 * Nrepeat = # of times to use input values for calculating averages
-* Nfreq = calculate averages every this many timesteps
+* Nfreq = calculate averages every this many time steps
 * one or more input values can be listed
 * value = c_ID, c_ID[N], f_ID, f_ID[N], v_name
 
@@ -40,7 +40,7 @@ Syntax
          running = output cumulative average of all previous Nfreq steps
          window M = output average of M most recent Nfreq steps
        *start* args = Nstart
-         Nstart = start averaging on this timestep
+         Nstart = start averaging on this time step
        *off* arg = M = do not average this value
          M = value # from 1 to Nvalues
        *file* arg = filename
@@ -69,7 +69,7 @@ Examples
 Description
 """""""""""
 
-Use one or more global values as inputs every few timesteps, and
+Use one or more global values as inputs every few time steps, and
 average them over longer timescales.  The resulting 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
@@ -86,9 +86,11 @@ Each listed value can be the result of a :doc:`compute <compute>` or
 :doc:`variable <variable>`.  In each case, the compute, fix, or variable
 must produce a global quantity, not a per-atom or local quantity.  If
 you wish to spatial- or time-average or histogram per-atom quantities
-from a compute, fix, or variable, then see the :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/atom <fix_ave_atom>`,
+from a compute, fix, or variable, then see the
+:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/atom <fix_ave_atom>`,
 or :doc:`fix ave/histo <fix_ave_histo>` commands.  If you wish to sum a
-per-atom quantity into a single global quantity, see the :doc:`compute reduce <compute_reduce>` command.
+per-atom quantity into a single global quantity, see the
+:doc:`compute reduce <compute_reduce>` command.
 
 :doc:`Computes <compute>` that produce global quantities are those which
 do not have the word *atom* in their style name.  Only a few
@@ -100,13 +102,13 @@ be used, since they produce per-atom values.
 
 The input values must either be all scalars or all vectors depending
 on the setting of the *mode* keyword.  In both cases, the averaging is
-performed independently on each input value.  I.e. each input scalar
+performed independently on each input value (i.e., each input scalar
 is averaged independently or each element of each input vector is
-averaged independently.
+averaged independently).
 
 If *mode* = scalar, then the input values must be scalars, or vectors
-with a bracketed term appended, indicating the Ith value of the vector
-is used.
+with a bracketed term appended, indicating the :math:`I^\text{th}` value of the
+vector is used.
 
 If *mode* = vector, then the input values must be vectors, or arrays
 with a bracketed term appended, indicating the Ith column of the array
@@ -118,17 +120,17 @@ the vector or number of rows in the array.
 For input values from a compute or fix or variable, the bracketed
 index I can be specified using a wildcard asterisk with the index to
 effectively specify multiple values.  This takes the form "\*" or
-"\*n" or "n\*" or "m\*n".  If N = the size of the vector (for *mode* =
+"\*n" or "m\*" or "m\*n".  If :math:`N` is the size of the vector (for *mode* =
 scalar) or the number of columns in the array (for *mode* = vector),
-then an asterisk with no numeric values means all indices from 1 to N.
-A leading asterisk means all indices from 1 to n (inclusive).  A
-trailing asterisk means all indices from n to N (inclusive).  A middle
-asterisk means all indices from m to n (inclusive).
+then an asterisk with no numeric values means all indices from 1 to :math:`N`.
+A leading asterisk means all indices from 1 to n (inclusive).  A trailing
+asterisk means all indices from n to :math:`N` (inclusive).  A middle asterisk
+means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual elements of the
-vector or columns of the array had been listed one by one.  E.g. these
-2 fix ave/time commands are equivalent, since the :doc:`compute rdf
-<compute_rdf>` command creates, in this case, a global array with 3
+vector or columns of the array had been listed one by one.  For example, the
+following two fix ave/time commands are equivalent, since the :doc:`compute rdf
+<compute_rdf>` command creates, in this case, a global array with three
 columns, each of length 50:
 
 .. code-block:: LAMMPS
@@ -147,22 +149,24 @@ columns, each of length 50:
 
 ----------
 
-The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-timesteps the input values will be used in order to contribute to the
-average.  The final averaged quantities are generated on timesteps
-that are a multiple of *Nfreq*\ .  The average is over *Nrepeat*
-quantities, computed in the preceding portion of the simulation every
-*Nevery* timesteps.  *Nfreq* must be a multiple of *Nevery* and
-*Nevery* must be non-zero even if *Nrepeat* is 1.  Also, the timesteps
+The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}`
+arguments specify on what time steps the input values will be used in order to
+contribute to the average.  The final averaged quantities are generated on
+time steps that are a multiple of :math:`N_\text{freq}`\ .  The average is over
+:math:`N_\text{repeat}` quantities, computed in the preceding portion of the
+simulation every :math:`N_\text{every}` time steps.  :math:`N_\text{freq}` must
+be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be
+non-zero even if :math:`N_\text{repeat} = 1`.  Also, the time steps
 contributing to the average value cannot overlap,
 i.e. Nrepeat\*Nevery can not exceed Nfreq.
 
-For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
-timesteps 90,92,94,96,98,100 will be used to compute the final average
-on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
-timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
-averaging is done; values are simply generated on timesteps
-100,200,etc.
+For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and
+:math:`N_\text{freq}=100`, then values on time steps 90, 92, 94, 96, 98, and
+100 will be used to compute the final average on time step 100.  Similarly for
+time steps 190, 192, 194, 196, 198, and 200 on time step 200, etc.
+If :math:`N_\text{repeat}=1` and :math:`N_\text{freq} = 100`, then no time
+averaging is done; values are simply generated on time steps
+100, 200, etc.
 
 ----------
 
@@ -178,8 +182,8 @@ See the discussion above for how I can be specified with a wildcard
 asterisk to effectively specify multiple values.
 
 Note that there is a :doc:`compute reduce <compute_reduce>` command
-which can sum per-atom quantities into a global scalar or vector which
-can thus be accessed by fix ave/time.  Or it can be a compute defined
+that can sum per-atom quantities into a global scalar or vector, which
+can then be accessed by fix ave/time.  It can also be a compute defined
 not in your input script, but by :doc:`thermodynamic output
 <thermo_style>` or other fixes such as :doc:`fix nvt <fix_nh>` or
 :doc:`fix temp/rescale <fix_temp_rescale>`.  See the doc pages for
@@ -198,7 +202,7 @@ global array calculated by the fix is used.  See the discussion above
 for how I can be specified with a wildcard asterisk to effectively
 specify multiple values.
 
-Note that some fixes only produce their values on certain timesteps,
+Note that some fixes only produce their values on certain time steps,
 which must be compatible with *Nevery*, else an error will result.
 Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
 
@@ -228,32 +232,32 @@ vectors, or columns of global arrays.  They can also be global arrays,
 which are converted into a series of global vectors (one per column),
 as explained above.
 
-The *ave* keyword determines how the values produced every *Nfreq*
-steps are averaged with values produced on previous steps that were
-multiples of *Nfreq*, before they are accessed by another output
-command or written to a file.
+The *ave* keyword determines how the values produced every
+:math:`N_\text{freq}` steps are averaged with values produced on previous steps
+that were multiples of :math:`N_\text{freq}`, before they are accessed by
+another output command or written to a file.
 
-If the *ave* setting is *one*, then the values produced on timesteps
-that are multiples of *Nfreq* are independent of each other; they are
-output as-is without further averaging.
+If the *ave* setting is *one*, then the values produced on time steps
+that are multiples of :math:`N_\text{freq}` are independent of each other; they
+are output as-is without further averaging.
 
 If the *ave* setting is *running*, then the values produced on
-timesteps that are multiples of *Nfreq* are summed and averaged in a
-cumulative sense before being output.  Each output value is thus the
-average of the value produced on that timestep with all preceding
+time steps that are multiples of :math:`N_\text{freq}` are summed and averaged
+in a cumulative sense before being output.  Each output value is thus the
+average of the value produced on that time step with all preceding
 values.  This running average begins when the fix is defined; it can
 only be restarted by deleting the fix via the :doc:`unfix <unfix>`
 command, or by re-defining the fix by re-specifying it.
 
 If the *ave* setting is *window*, then the values produced on
-timesteps that are multiples of *Nfreq* are summed and averaged within
+time steps that are multiples of *Nfreq* are summed and averaged within
 a moving "window" of time, so that the last M values are used to
-produce the output.  E.g. if M = 3 and Nfreq = 1000, then the output
-on step 10000 will be the average of the individual values on steps
-8000,9000,10000.  Outputs on early steps will average over less than M
-values if they are not available.
+produce the output.  For example, if :math:`M = 3` and
+:math:`N_\text{freq} = 1000`, then the output on step 10000 will be the average
+of the individual values on steps 8000, 9000, and 10000.  Outputs on early
+steps will average over less than :math:`M` values if they are not available.
 
-The *start* keyword specifies what timestep averaging will begin on.
+The *start* keyword specifies what time step averaging will begin on.
 The default is step 0.  Often input values can be 0.0 at time 0, so
 setting *start* to a larger value can avoid including a 0.0 in a
 running or windowed average.
@@ -262,9 +266,9 @@ The *off* keyword can be used to flag any of the input values.  If a
 value is flagged, it will not be time averaged.  Instead the most
 recent input value will always be stored and output.  This is useful
 if one of more of the inputs produced by a compute or fix or variable
-are effectively constant or are simply current values.  E.g. they are
+are effectively constant or are simply current values (e.g., they are
 being written to a file with other time-averaged values for purposes
-of creating well-formatted output.
+of creating well-formatted output).
 
 The *file* keyword allows a filename to be specified.  Every *Nfreq*
 steps, one quantity or vector of quantities is written to the file for
@@ -277,6 +281,8 @@ 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
@@ -286,13 +292,13 @@ effort in Python using the *pyyaml*, *pandas*, and *matplotlib*
 packages.
 
 The *overwrite* keyword will continuously overwrite the output file
-with the latest output, so that it only contains one timestep worth of
+with the latest output, so that it only contains one time step worth of
 output.  This option can only be used with the *ave running* setting.
 
 The *format* keyword sets the numeric format of each value when it is
 printed to a file via the *file* keyword.  Note that all values are
 floating point quantities.  The default format is %g.  You can specify
-a higher precision if desired, e.g. %20.16g.
+a higher precision if desired (e.g., %20.16g).
 
 The *title1* and *title2* and *title3* keywords allow specification of
 the strings that will be printed as the first 2 or 3 lines of the
@@ -329,6 +335,8 @@ 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
@@ -336,8 +344,8 @@ a YAML format file this name will be in the list of keywords.
 
 This fix produces a global scalar or global vector or global array
 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 values can only be accessed on time steps that are multiples of
+:math:`N_\text{freq}` since that is when averaging is performed.
 
 A scalar is produced if only a single input value is averaged and
 *mode* = scalar.  A vector is produced if multiple input values are
@@ -360,7 +368,8 @@ intensive or extensive; see the page for that compute or fix for
 further info.  Values produced by a variable are treated as intensive.
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
@@ -369,7 +378,8 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/histo <fix_ave_histo>`,
+:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`,
+:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/histo <fix_ave_histo>`,
 :doc:`variable <variable>`, :doc:`fix ave/correlate <fix_ave_correlate>`,
 
 Default
diff --git a/doc/src/fix_aveforce.rst b/doc/src/fix_aveforce.rst
index 414fa497ed..ea535697f4 100644
--- a/doc/src/fix_aveforce.rst
+++ b/doc/src/fix_aveforce.rst
@@ -6,7 +6,7 @@ fix aveforce command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID aveforce fx fy fz keyword value ...
 
@@ -48,13 +48,13 @@ component.  The actual force on each atom is then set to the average
 value plus the component specified in this command.  This means each
 atom in the group receives the same force.
 
-Any of the fx,fy,fz values can be specified as NULL which means the
-force in that dimension is not changed.  Note that this is not the
+Any of the *fx*, *fy*, or *fz* values can be specified as :code:`NULL`, which
+means the force in that dimension is not changed.  Note that this is not the
 same as specifying a 0.0 value, since that sets all forces to the same
 average value without adding in any additional force.
 
-Any of the 3 quantities defining the force components can be specified
-as an equal-style :doc:`variable <variable>`, namely *fx*, *fy*, *fz*\ .
+Any of the three quantities defining the force components, namely *fx*, *fy*,
+and *fz*, can be specified as an equal-style :doc:`variable <variable>`\ .
 If the value is a variable, it should be specified as v_name, where
 name is the variable name.  In this case, the variable will be
 evaluated each timestep, and its value used to determine the average
@@ -78,17 +78,17 @@ to it.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to
+:doc:`binary restart files <restart>`.
 
 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.
 
-This fix computes a global 3-vector of forces, which can be accessed
+This fix computes a global three-vector of forces, which can be accessed
 by various :doc:`output commands <Howto_output>`.  This is the total
 force on the group of atoms before the forces on individual atoms are
-changed by the fix.  The vector values calculated by this fix are
-"extensive".
+changed by the fix.  The vector values calculated by this fix are "extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
diff --git a/doc/src/fix_balance.rst b/doc/src/fix_balance.rst
index 66457cb61a..bf4f77ecd9 100644
--- a/doc/src/fix_balance.rst
+++ b/doc/src/fix_balance.rst
@@ -6,7 +6,7 @@ fix balance command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID balance Nfreq thresh style args keyword args ...
 
@@ -19,7 +19,7 @@ Syntax
   .. parsed-literal::
 
        shift args = dimstr Niter stopthresh
-         dimstr = sequence of letters containing "x" or "y" or "z", each not more than once
+         dimstr = sequence of letters containing *x* or *y* or *z*, each not more than once
          Niter = # of times to iterate within each dimension of dimstr sequence
          stopthresh = stop balancing when this imbalance threshold is reached
        *rcb* args = none
@@ -72,10 +72,10 @@ perform "static" balancing, before or between runs, see the
 Load-balancing is typically most useful if the particles in the
 simulation box have a spatially-varying density distribution or
 where the computational cost varies significantly between different
-atoms. E.g. a model of a vapor/liquid interface, or a solid with
+atoms (e.g., a model of a vapor/liquid interface, or a solid with
 an irregular-shaped geometry containing void regions, or
-:doc:`hybrid pair style simulations <pair_hybrid>` which combine
-pair styles with different computational cost.  In these cases, the
+:doc:`hybrid pair style simulations <pair_hybrid>` that combine
+pair styles with different computational cost).  In these cases, the
 LAMMPS default of dividing the simulation box volume into a
 regular-spaced grid of 3d bricks, with one equal-volume sub-domain
 per processor, may assign numbers of particles per processor in a
@@ -92,28 +92,30 @@ processor.
 .. note::
 
    The weighting options listed above are documented with the
-   :doc:`balance <balance>` command in :ref:`this section of the balance command <weighted_balance>` doc page.  That section
+   :doc:`balance <balance>` command in :ref:`this section of the balance
+   command <weighted_balance>` doc page.  That section
    describes the various weighting options and gives a few examples of
    how they can be used.  The weighting options are the same for both the
    fix balance and :doc:`balance <balance>` commands.
 
 Note that the :doc:`processors <processors>` command allows some control
 over how the box volume is split across processors.  Specifically, for
-a Px by Py by Pz grid of processors, it allows choice of Px, Py, and
-Pz, subject to the constraint that Px \* Py \* Pz = P, the total number
-of processors.  This is sufficient to achieve good load-balance for
+a :math:`P_x \times P_y \times P_z` grid of processors, it allows choices of
+:math:`P_x`, :math:`P_y`, and :math:`P_z` subject to the constraint that
+:math:`P_x P_y P_z = P`, the total number of processors.
+This is sufficient to achieve good load-balance for
 some problems on some processor counts.  However, all the processor
-sub-domains will still have the same shape and same volume.
+sub-domains will still have the same shape and the same volume.
 
-On a particular timestep, a load-balancing operation is only performed
+On a particular time step, a load-balancing operation is only performed
 if the current "imbalance factor" in particles owned by each processor
 exceeds the specified *thresh* parameter.  The imbalance factor is
 defined as the maximum number of particles (or weight) owned by any
 processor, divided by the average number of particles (or weight) per
-processor.  Thus an imbalance factor of 1.0 is perfect balance.
+processor.  Thus, an imbalance factor of 1.0 is perfect balance.
 
 As an example, for 10000 particles running on 10 processors, if the
-most heavily loaded processor has 1200 particles, then the factor is
+most heavily loaded processor has 1200 particles, then the imbalance factor is
 1.2, meaning there is a 20% imbalance.  Note that re-balances can be
 forced even if the current balance is perfect (1.0) be specifying a
 *thresh* < 1.0.
@@ -125,28 +127,29 @@ forced even if the current balance is perfect (1.0) be specifying a
    may not be achieved.  For example, "grid" methods (defined below) that
    create a logical 3d grid cannot achieve perfect balance for many
    irregular distributions of particles.  Likewise, if a portion of the
-   system is a perfect lattice, e.g. the initial system is generated by
-   the :doc:`create_atoms <create_atoms>` command, then "grid" methods may
-   be unable to achieve exact balance.  This is because entire lattice
-   planes will be owned or not owned by a single processor.
+   system is a perfect, non-rotated lattice (e.g., the initial system is
+   generated by the :doc:`create_atoms <create_atoms>` command with no
+   rotations), then "grid" methods may be unable to achieve exact balance.
+   This is because entire lattice planes will be owned or not owned by a single
+   processor.
 
 .. note::
 
    The imbalance factor is also an estimate of the maximum speed-up
    you can hope to achieve by running a perfectly balanced simulation
-   versus an imbalanced one.  In the example above, the 10000 particle
+   versus an imbalanced one.  In the example above, the 10000-particle
    simulation could run up to 20% faster if it were perfectly balanced,
    versus when imbalanced.  However, computational cost is not strictly
    proportional to particle count, and changing the relative size and
    shape of processor sub-domains may lead to additional computational
-   and communication overheads, e.g. in the PPPM solver used via the
-   :doc:`kspace_style <kspace_style>` command.  Thus you should benchmark
+   and communication overheads (e.g., in the PPPM solver used via the
+   :doc:`kspace_style <kspace_style>` command).  Thus, you should benchmark
    the run times of a simulation before and after balancing.
 
 ----------
 
 The method used to perform a load balance is specified by one of the
-listed styles, which are described in detail below.  There are 2 kinds
+listed styles, which are described in detail below.  There are two kinds
 of styles.
 
 The *shift* style is a "grid" method which produces a logical 3d grid
@@ -198,11 +201,12 @@ The *group-ID* is ignored.  However the impact of balancing on
 different groups of atoms can be affected by using the *group* weight
 style as described below.
 
-The *Nfreq* setting determines how often a re-balance is performed.  If
-*Nfreq* > 0, then re-balancing will occur every *Nfreq* steps.  Each
-time a re-balance occurs, a reneighboring is triggered, so *Nfreq*
-should not be too small.  If *Nfreq* = 0, then re-balancing will be
-done every time reneighboring normally occurs, as determined by the
+The :math:`N_\text{freq}` setting determines how often a re-balance is
+performed.  If :math:`N_\text{freq} > 0`, then re-balancing will occur every
+:math:`N_\text{freq}` steps.  Each time a re-balance occurs, a reneighboring is
+triggered, so :math:`N_\text{freq}` should not be too small.  If
+:math:`N_\text{freq} = 0`, then re-balancing will be done every time
+reneighboring normally occurs, as determined by the
 the :doc:`neighbor <neighbor>` and :doc:`neigh_modify <neigh_modify>`
 command settings.
 
@@ -216,7 +220,7 @@ above.  It changes the positions of cutting planes between processors
 in an iterative fashion, seeking to reduce the imbalance factor.
 
 The *dimstr* argument is a string of characters, each of which must be
-an "x" or "y" or "z".  Each character can appear zero or one time,
+*x* or *y* or *z*.  Each character can appear zero or one time,
 since there is no advantage to balancing on a dimension more than
 once.  You should normally only list dimensions where you expect there
 to be a density variation in the particles.
@@ -224,8 +228,8 @@ to be a density variation in the particles.
 Balancing proceeds by adjusting the cutting planes in each of the
 dimensions listed in *dimstr*, one dimension at a time.  For a single
 dimension, the balancing operation (described below) is iterated on up
-to *Niter* times.  After each dimension finishes, the imbalance factor
-is re-computed, and the balancing operation halts if the *stopthresh*
+to :math:`N_\text{iter}` times.  After each dimension finishes, the imbalance
+factor is re-computed, and the balancing operation halts if the *stopthresh*
 criterion is met.
 
 A re-balance operation in a single dimension is performed using a
@@ -265,15 +269,15 @@ the normal reneighboring procedure.
    by the extent of a processor's sub-domain in one dimension.  The size
    of this bracketing region shrinks based on the local density, as
    described above, which should typically be 1/2 or more every
-   iteration.  Thus if *Niter* is specified as 10, the cutting plane will
-   typically be positioned to better than 1 part in 1000 accuracy
-   (relative to the perfect target position).  For *Niter* = 20, it will
-   be accurate to better than 1 part in a million.  Thus there is no need
-   to set *Niter* to a large value.  This is especially true if you are
-   re-balancing often enough that each time you expect only an incremental
-   adjustment in the cutting planes is necessary.  LAMMPS will check if
-   the threshold accuracy is reached (in a dimension) is less iterations
-   than *Niter* and exit early.
+   iteration.  Thus if :math:`N_\text{iter}` is specified as 10, the cutting
+   plane will typically be positioned to better than 1 part in 1000 accuracy
+   (relative to the perfect target position).  For :math:`N_\text{iter} = 20`,
+   it will be accurate to better than 1 part in a million.  Thus there is no
+   need to set :math:`N_\text{iter}` to a large value.  This is especially true
+   if you are re-balancing often enough that each time you expect only an
+   incremental adjustment in the cutting planes is necessary.  LAMMPS will
+   check if the threshold accuracy is reached (in a dimension) is less
+   iterations than :math:`N_\text{iter}` and exit early.
 
 ----------
 
@@ -281,12 +285,12 @@ The *rcb* style invokes a "tiled" method for balancing, as described
 above.  It performs a recursive coordinate bisectioning (RCB) of the
 simulation domain. The basic idea is as follows.
 
-The simulation domain is cut into 2 boxes by an axis-aligned cut in
+The simulation domain is cut into two boxes by an axis-aligned cut in
 the longest dimension, leaving one new box on either side of the cut.
-All the processors are also partitioned into 2 groups, half assigned
+All the processors are also partitioned into two groups, half assigned
 to the box on the lower side of the cut, and half to the box on the
-upper side.  (If the processor count is odd, one side gets an extra
-processor.)  The cut is positioned so that the number of atoms in the
+upper side.  If the processor count is odd, one side gets an extra
+processor.  The cut is positioned so that the number of atoms in the
 lower box is exactly the number that the processors assigned to that
 box should own for load balance to be perfect.  This also makes load
 balance for the upper box perfect.  The positioning is done
@@ -309,7 +313,7 @@ results of each re-balancing operation.  The file contains the bounds
 of the sub-domain for each processor after the balancing operation
 completes.  The format of the file is compatible with the
 `Pizza.py <pizza_>`_ *mdump* tool which has support for manipulating and
-visualizing mesh files.  An example is shown here for a balancing by 4
+visualizing mesh files.  An example is shown here for a balancing by four
 processors for a 2d problem:
 
 .. parsed-literal::
@@ -349,27 +353,28 @@ processors for a 2d problem:
    3 1 9 10 11 12
    4 1 13 14 15 16
 
-The coordinates of all the vertices are listed in the NODES section, 5
-per processor.  Note that the 4 sub-domains share vertices, so there
+The coordinates of all the vertices are listed in the NODES section, five
+per processor.  Note that the four sub-domains share vertices, so there
 will be duplicate nodes in the list.
 
-The "SQUARES" section lists the node IDs of the 4 vertices in a
+The "SQUARES" section lists the node IDs of the four vertices in a
 rectangle for each processor (1 to 4).
 
-For a 3d problem, the syntax is similar with 8 vertices listed for
-each processor, instead of 4, and "SQUARES" replaced by "CUBES".
+For a 3d problem, the syntax is similar but with eight vertices listed for
+each processor instead of four, and "SQUARES" replaced by "CUBES".
 
 ----------
 
 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 scalar which is the imbalance factor
 after the most recent re-balance and a global vector of length 3 with
-additional information about the most recent re-balancing.  The 3
+additional information about the most recent re-balancing.  The three
 values in the vector are as follows:
 
 * 1 = max # of particles per processor
@@ -380,22 +385,24 @@ As explained above, the imbalance factor is the ratio of the maximum
 number of particles (or total weight) on any processor to the average
 number of particles (or total weight) per processor.
 
-These quantities can be accessed by various :doc:`output commands <Howto_output>`.  The scalar and vector values calculated
+These quantities can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar and vector values calculated
 by this fix are "intensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 ----------
 
 Restrictions
 """"""""""""
 
-For 2d simulations, the *z* style cannot be used.  Nor can a "z"
+For 2d simulations, the *z* style cannot be used, nor can *z*
 appear in *dimstr* for the *shift* style.
 
 Balancing through recursive bisectioning (\ *rcb* style) requires
-:doc:`comm_style tiled <comm_style>`
+:doc:`comm_style tiled <comm_style>`\ .
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/fix_electrode_conp.rst b/doc/src/fix_electrode_conp.rst
index 75b099995f..e070433c07 100644
--- a/doc/src/fix_electrode_conp.rst
+++ b/doc/src/fix_electrode_conp.rst
@@ -25,38 +25,47 @@ Syntax
 
 .. parsed-literal::
 
-   fix ID group-ID electrode/conp potential eta keyword values ...
-   fix ID group-ID electrode/conq charge eta keyword values ...
-   fix ID group-ID electrode/thermo potential eta temp T_v tau_v rng_v keyword values ...
+   fix ID group-ID style args keyword value ...
 
-* ID, group-ID are documented in fix command
-* mode = electrode/conp or electrode/conq or electrode/thermo
-* potential = electrode potential
-* charge = electrode charge
-* eta = reciprocal width of electrode charge smearing
-* T_v = temperature of thermo-potentiostat
-* tau_v = time constant of thermo-potentiostat
-* rng_v = integer used to initialize random number generator
+* ID, group-ID are documented in :doc:`fix <fix>` command
+* style = *electrode/conp* or *electrode/conq* or *electrode/thermo*
+* args = arguments used by a particular style
+
+  .. parsed-literal::
+
+       *electrode/conp* args = potential eta
+       *electrode/conq* args = charge eta
+       *electrode/thermo* args = potential eta *temp* values
+            potential = electrode potential
+            charge = electrode charge
+            eta = reciprocal width of electrode charge smearing
+            *temp* values = T_v tau_v rng_v
+                T_v = temperature of thermo-potentiostat
+                tau_v = time constant of thermo-potentiostat
+                rng_v = integer used to initialize random number generator
+
+* zero or more keyword/value pairs may be appended
+* keyword = *symm* or *couple* or *etypes* or *ffield* or *write_mat* or *write_inv* or *read_mat* or *read_inv*
 
 .. parsed-literal::
 
-    *symm(etry) on/off*
+    *symm* value = *on* or *off*
         turn on/off charge neutrality constraint for the electrodes
-    *couple group-ID value*
+    *couple* values = group-ID val
         group-ID = group of atoms treated as additional electrode
-        value = electric potential or charge on this electrode
-    *etypes values = atom types*
-        specify atom types exclusive to the electrode for optimized neighbor lists
-    *ffield on/off*
+        val = electric potential or charge on this electrode
+    *etypes* values = type
+        type = atom type (can be a range) exclusive to the electrode for optimized neighbor lists
+    *ffield* value = *on* or *off*
         turn on/off finite-field implementation
-    *write_mat filename*
-        write elastance matrix to file
-    *write_inv filename*
-        write inverted matrix to file
-    *read_mat filename*
-        read elastance matrix from file
-    *read_inv filename*
-        read inverted matrix from file
+    *write_mat* value = filename
+        filename = file to which to write elastance matrix
+    *write_inv* value = filename
+        filename = file to which to write inverted matrix
+    *read_mat* value = filename
+        filename = file from which to read elastance matrix
+    *read_inv* value = filename
+        filename = file from which to read inverted matrix
 
 Examples
 """"""""
diff --git a/doc/src/fix_eos_table_rx.rst b/doc/src/fix_eos_table_rx.rst
index 2e91b7dd88..c9f134f985 100644
--- a/doc/src/fix_eos_table_rx.rst
+++ b/doc/src/fix_eos_table_rx.rst
@@ -45,14 +45,14 @@ computed according to the following relation:
 
 .. math::
 
-   U_{i} = \displaystyle\sum_{j=1}^{m} c_{i,j}(u_{j} + \Delta H_{f,j}) + \frac{3k_{b}T}{2} + Nk_{b}T \\
+   U_{i} = \displaystyle\sum_{j=1}^{m} c_{i,j}(u_{j} + \Delta H_{f,j}) + \frac{3k_{B}T}{2} + Nk_{B}T \\
 
 where *m* is the number of species, :math:`c_{i,j}` is the
 concentration of species *j* in particle *i*, :math:`u_j` is the
 internal energy of species j, :math:`\Delta H_{f,j} is the heat of
 formation of species *j*, N is the number of molecules represented
-by the coarse-grained particle, :math:`k_b` is the Boltzmann constant,
-and *T* is the temperature of the system.  Additionally, it is
+by the coarse-grained particle, :math:`k_B` is the Boltzmann constant,
+and :math:`T` is the temperature of the system.  Additionally, it is
 possible to modify the concentration-dependent particle internal
 energy relation by adding an energy correction, temperature-dependent
 correction, and/or a molecule-dependent correction.  An energy
diff --git a/doc/src/fix_flow_gauss.rst b/doc/src/fix_flow_gauss.rst
index 3697142a37..87ab283923 100644
--- a/doc/src/fix_flow_gauss.rst
+++ b/doc/src/fix_flow_gauss.rst
@@ -24,9 +24,9 @@ Syntax
 
   .. parsed-literal::
 
-       *energy* value = no or yes
-         no = do not compute work done by this fix
-         yes = compute work done by this fix
+       *energy* value = *no* or *yes*
+         *no* = do not compute work done by this fix
+         *yes* = compute work done by this fix
 
 Examples
 """"""""
diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst
index 760f41e186..62b858a0af 100644
--- a/doc/src/fix_gcmc.rst
+++ b/doc/src/fix_gcmc.rst
@@ -259,9 +259,9 @@ pressure of the fictitious gas reservoir by:
 .. math::
 
    \mu^{id}  = & k T \ln{\rho \Lambda^3} \\
-             = & k T \ln{\frac{\phi P \Lambda^3}{k T}}
+             = & k T \ln{\frac{\phi P \Lambda^3}{k_B T}}
 
-where *k* is Boltzman's constant, *T* is the user-specified
+where :math:`k_B` is the Boltzmann constant, :math:`T` is the user-specified
 temperature, :math:`\rho` is the number density, *P* is the pressure,
 and :math:`\phi` is the fugacity coefficient.  The constant
 :math:`\Lambda` is required for dimensional consistency.  For all unit
@@ -269,7 +269,7 @@ styles except *lj* it is defined as the thermal de Broglie wavelength
 
 .. math::
 
-   \Lambda = \sqrt{ \frac{h^2}{2 \pi m k T}}
+   \Lambda = \sqrt{ \frac{h^2}{2 \pi m k_B T}}
 
 where *h* is Planck's constant, and *m* is the mass of the exchanged atom
 or molecule.  For unit style *lj*, :math:`\Lambda` is simply set to
@@ -320,7 +320,7 @@ this will ensure roughly the same behavior whether or not the
 *full_energy* option is used.
 
 Inserted atoms and molecules are assigned random velocities based on
-the specified temperature *T*. Because the relative velocity of all
+the specified temperature :math:`T`. Because the relative velocity of all
 atoms in the molecule is zero, this may result in inserted molecules
 that are systematically too cold. In addition, the intramolecular
 potential energy of the inserted molecule may cause the kinetic energy
diff --git a/doc/src/fix_ipi.rst b/doc/src/fix_ipi.rst
index bd4b4d84e8..6ddd6976a2 100644
--- a/doc/src/fix_ipi.rst
+++ b/doc/src/fix_ipi.rst
@@ -14,8 +14,14 @@ Syntax
 * ipi = style name of this fix command
 * address = internet address (FQDN or IP), or UNIX socket name
 * port = port number (ignored for UNIX sockets)
-* optional keyword = *unix*, if present uses a unix socket
-* optional keyword = *reset*, if present reset electrostatics at each call
+
+* zero or more keywords may be appended
+* keyword = *unix* or *reset*
+
+  .. parsed-literal::
+
+       *unix* args = none = use a unix socket
+       *reset* args = none = reset electrostatics at each call
 
 Examples
 """"""""
diff --git a/doc/src/fix_langevin.rst b/doc/src/fix_langevin.rst
index 5979155799..50c1489d7c 100644
--- a/doc/src/fix_langevin.rst
+++ b/doc/src/fix_langevin.rst
@@ -81,11 +81,11 @@ the particle's velocity.  The proportionality constant for each atom is
 computed as :math:`\frac{m}{\mathrm{damp}}`, where *m* is the mass of the
 particle and damp is the damping factor specified by the user.
 
-:math:`F_r` is a force due to solvent atoms at a temperature *T*
+:math:`F_r` is a force due to solvent atoms at a temperature :math:`T`
 randomly bumping into the particle.  As derived from the
 fluctuation/dissipation theorem, its magnitude as shown above is
 proportional to :math:`\sqrt{\frac{k_B T m}{dt~\mathrm{damp}}}`, where
-:math:`k_B` is the Boltzmann constant, *T* is the desired temperature,
+:math:`k_B` is the Boltzmann constant, :math:`T` is the desired temperature,
 *m* is the mass of the particle, *dt* is the timestep size, and damp is
 the damping factor.  Random numbers are used to randomize the direction
 and magnitude of this force as described in :ref:`(Dunweg) <Dunweg1>`,
diff --git a/doc/src/fix_latte.rst b/doc/src/fix_latte.rst
index 8a6315fa48..202f8cf374 100644
--- a/doc/src/fix_latte.rst
+++ b/doc/src/fix_latte.rst
@@ -8,18 +8,27 @@ Syntax
 
 .. parsed-literal::
 
-   fix ID group-ID latte peID
+   fix ID group-ID latte keyword value ...
 
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * latte = style name of this fix command
-* peID = NULL or ID of compute used to calculate per-atom energy
+* zero or more keyword/value pairs may be appended
+
+  .. parsed-literal::
+
+     keyword = *coulomb* or *exclude*
+       *coulomb* value = peID
+         peID = ID of compute used to calculate per-atom energy
+       *exclude* value = fixID
+         fixID = ID of fix which potentially excludes atoms before calling LATTE
 
 Examples
 """"""""
 
 .. code-block:: LAMMPS
 
-   fix dftb all latte NULL
+   fix dftb all latte
+   fix dftb all exclude GCMC
 
 Description
 """""""""""
@@ -48,10 +57,41 @@ found in examples/latte.
 
 A step-by-step tutorial can be followed at: `LAMMPS-LATTE tutorial <https://github.com/lanl/LATTE/wiki/Using-LATTE-through-LAMMPS>`_
 
-The *peID* argument is not yet supported by fix latte, so it must be
-specified as NULL.  Eventually it will be used to enable LAMMPS to
-calculate a Coulomb potential as an alternative to LATTE performing
-the calculation.
+Currently, LAMMPS must be run in serial or as a single MPI task, to
+use this fix.  This is because the version of the LATTE library LAMMPS
+uses does not support MPI.  On the LAMMPS size, this is typically not
+a bottleneck, since LATTE will be doing 99% or more of the work to
+compute quantum-accurate forces.  On the LATTE side, the LATTE library
+does support threaded parallelism via OpenMP.  You must build the
+LATTE library with OpenMP support, then set the OMP_NUM_THREADS
+environment variable before performing a LAMMPS + LATTE simulation to
+tell LATTE how many threads to invoke.
+
+.. note::
+
+   NEB calculations can be done using this fix using multiple
+   replicas and running LAMMPS in parallel.  However, each replica must
+   be run on a single MPI task.  For details, see the :doc:`neb <neb>`
+   command page and the :doc:`-partition command-line switch <Run_options>`
+
+----------
+
+The *coulomb* argument is not yet supported by fix latte (as of Sept
+2022).  Eventually it will be used to enable LAMMPS to calculate a
+Coulomb potential as an alternative to LATTE performing the
+calculation.
+
+The *exclude* argument allows this fix to work in tandem with another
+fix which may decide to delete one or more atoms of molecules.  The
+specified fixID is the ID of the other fix.
+
+The one current example of such a fix is the :doc:`fix gcmc
+<fix_gcmc>` command which performs Monte Carlo insertions and
+deletions.  If a trial deletion is performed, then LAMMPS needs to
+only pass LATTE the atoms which remain.  Fix gcmc does not actually
+remove any atoms until after the new energy is computed (in this case
+by LATTE), and a Monte Carlo accept/reject decision is made for the
+trial deletion.
 
 ----------
 
@@ -153,18 +193,8 @@ use this fix.
 
 LATTE does not currently compute 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.
-
-Currently, LAMMPS must be run in serial or as a single MPI task, to
-use this fix.  This is typically not a bottleneck, since LATTE will be
-doing 99% or more of the work to compute quantum-accurate forces.
-
-.. note::
-
-   NEB calculations can be done using this fix using multiple
-   replicas and running LAMMPS in parallel.  However, each replica must
-   be run on a single MPI task.  For details, see the :doc:`neb <neb>`
-   command page and the :doc:`-partition command-line switch <Run_options>`
+performed by the :doc:`compute pe/atom <compute_pe_atom>` or
+:doc:`compute stress/atom <compute_stress_atom>` commands.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst
index ca47db5e7a..fd0c6f13af 100644
--- a/doc/src/fix_mdi_qm.rst
+++ b/doc/src/fix_mdi_qm.rst
@@ -125,13 +125,14 @@ 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.
+read by the read_data command.
+
+If this keyword is specified, then this fix will send the MDI
+">ELEMENTS" command to the engine, to insure the two codes are
+consistent in their definition of atomic species.  If this keyword is
+not specified, then this fix will send the MDI >TYPES command to the
+engine.  This is fine if both the LAMMPS driver and the MDI engine are
+initialized so that the atom type values are consistent in both codes.
 
 ----------
 
diff --git a/doc/src/fix_nh.rst b/doc/src/fix_nh.rst
index cb9e6ba61e..5e8f313323 100644
--- a/doc/src/fix_nh.rst
+++ b/doc/src/fix_nh.rst
@@ -208,9 +208,9 @@ The relaxation rate of the barostat is set by its inertia :math:`W`:
 
 .. math::
 
-   W = (N + 1) k T_{\rm target} P_{\rm damp}^2
+   W = (N + 1) k_B T_{\rm target} P_{\rm damp}^2
 
-where :math:`N` is the number of atoms, :math:`k` is the Boltzmann constant,
+where :math:`N` is the number of atoms, :math:`k_B` is the Boltzmann constant,
 and :math:`T_{\rm target}` is the target temperature of the barostat :ref:`(Martyna) <nh-Martyna>`.
 If a thermostat is defined, :math:`T_{\rm target}` is the target temperature
 of the thermostat. If a thermostat is not defined, :math:`T_{\rm target}`
diff --git a/doc/src/fix_nh_uef.rst b/doc/src/fix_nh_uef.rst
index b51e232a3c..64d406ee64 100644
--- a/doc/src/fix_nh_uef.rst
+++ b/doc/src/fix_nh_uef.rst
@@ -22,13 +22,14 @@ Syntax
 
   .. parsed-literal::
 
-     keyword = *ext* or *strain* or *iso* or *x* or *y* or *z* or *tchain* or *pchain* or *tloop* or *ploop* or *mtk*
+     keyword = *erate* or *ext* or *strain* or *temp* or *iso* or *x* or *y* or *z* or *tchain* or *pchain* or *tloop* or *ploop* or *mtk*
+       *erate* values = e_x e_y = engineering strain rates (required)
        *ext* value = *x* or *y* or *z* or *xy* or *yz* or *xz* = external dimensions
          sets the external dimensions used to calculate the scalar pressure
        *strain* values = e_x e_y = initial strain
          usually not needed, but may be needed to resume a run with a data file.
-       *iso*, *x*, *y*, *z*, *tchain*, *pchain*, *tloop*, *ploop*, *mtk* keywords
-         documented by the :doc:`fix npt <fix_nh>` command
+       *temp*, *iso*, *x*, *y*, *z*, *tchain*, *pchain*, *tloop*, *ploop*, *mtk*
+         keywords documented by the :doc:`fix npt <fix_nh>` command
 
 Examples
 """"""""
diff --git a/doc/src/fix_nphug.rst b/doc/src/fix_nphug.rst
index b45cfe964f..1cedfa909a 100644
--- a/doc/src/fix_nphug.rst
+++ b/doc/src/fix_nphug.rst
@@ -88,20 +88,23 @@ target temperature Tt obtained from the following equation:
 
    T_t - T = \frac{\left(\frac{1}{2}\left(P + P_0\right)\left(V_0 - V\right) + E_0 - E\right)}{N_{dof} k_B } = \Delta
 
-where *T* and :math:`T_t` are the instantaneous and target temperatures,
-*P* and :math:`P_0` are the instantaneous and reference pressures or axial stresses,
-depending on whether hydrostatic or uniaxial compression is being
-performed, *V* and :math:`V_0` are the instantaneous and reference volumes,
-*E* and :math:`E_0` are the instantaneous and reference internal energy (potential
-plus kinetic), :math:`N_{dof}` is the number of degrees of freedom used in the
-definition of temperature, and :math:`k_B` is the Boltzmann constant. :math:`\Delta` is the
-negative deviation of the instantaneous temperature from the target temperature.
-When the system reaches a stable equilibrium, the value of :math:`\Delta` should
-fluctuate about zero.
+where :math:`T` and :math:`T_t` are the instantaneous and target
+temperatures, *P* and :math:`P_0` are the instantaneous and reference
+pressures or axial stresses, depending on whether hydrostatic or
+uniaxial compression is being performed, *V* and :math:`V_0` are the
+instantaneous and reference volumes, *E* and :math:`E_0` are the
+instantaneous and reference internal energy (potential plus kinetic),
+:math:`N_{dof}` is the number of degrees of freedom used in the
+definition of temperature, and :math:`k_B` is the Boltzmann
+constant. :math:`\Delta` is the negative deviation of the instantaneous
+temperature from the target temperature.  When the system reaches a
+stable equilibrium, the value of :math:`\Delta` should fluctuate about
+zero.
 
-The values of :math:`E_0`, :math:`V_0`, and :math:`P_0` are the instantaneous values at the start of
-the simulation. These can be overridden using the fix_modify keywords *e0*,
-*v0*, and *p0* described below.
+The values of :math:`E_0`, :math:`V_0`, and :math:`P_0` are the
+instantaneous values at the start of the simulation. These can be
+overridden using the fix_modify keywords *e0*, *v0*, and *p0* described
+below.
 
 ----------
 
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_dotc_langevin.rst b/doc/src/fix_nve_dotc_langevin.rst
index c2835aaccd..e47e8f4a2a 100644
--- a/doc/src/fix_nve_dotc_langevin.rst
+++ b/doc/src/fix_nve_dotc_langevin.rst
@@ -73,11 +73,11 @@ the particle's velocity.  The proportionality constant for each atom is
 computed as :math:`\frac{m}{\mathrm{damp}}`, where *m* is the mass of
 the particle and damp is the damping factor specified by the user.
 
-:math:`F_r` is a force due to solvent atoms at a temperature *T*
+:math:`F_r` is a force due to solvent atoms at a temperature :math:`T`
 randomly bumping into the particle.  As derived from the
 fluctuation/dissipation theorem, its magnitude as shown above is
 proportional to :math:`\sqrt{\frac{k_B T m}{dt~\mathrm{damp}}}`, where
-:math:`k_B` is the Boltzmann constant, *T* is the desired temperature,
+:math:`k_B` is the Boltzmann constant, :math:`T` is the desired temperature,
 *m* is the mass of the particle, *dt* is the timestep size, and damp is
 the damping factor.  Random numbers are used to randomize the direction
 and magnitude of this force as described in :ref:`(Dunweg) <Dunweg5>`,
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_oneway.rst b/doc/src/fix_oneway.rst
index 4c5afb29cf..272797fa17 100644
--- a/doc/src/fix_oneway.rst
+++ b/doc/src/fix_oneway.rst
@@ -21,9 +21,9 @@ Examples
 
 .. code-block:: LAMMPS
 
-   fix ions oneway 10 semi -x
-   fix all oneway 1 left -z
-   fix all oneway 1 right z
+   fix 1 ions oneway 10 semi -x
+   fix 2 all oneway 1 left -z
+   fix 3 all oneway 1 right z
 
 Description
 """""""""""
diff --git a/doc/src/fix_orient_eco.rst b/doc/src/fix_orient_eco.rst
index b2fc71f1f7..2a2580f3cc 100644
--- a/doc/src/fix_orient_eco.rst
+++ b/doc/src/fix_orient_eco.rst
@@ -98,7 +98,7 @@ to track the grain boundary motion throughout the simulation.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc: `binary restart
+No information about this fix is written to :doc:`binary restart
 files <restart>`.
 
 The :doc:`fix_modify <fix_modify>` *energy* option is supported by
diff --git a/doc/src/fix_property_atom.rst b/doc/src/fix_property_atom.rst
index 09286cca38..3eb9365f57 100644
--- a/doc/src/fix_property_atom.rst
+++ b/doc/src/fix_property_atom.rst
@@ -15,18 +15,18 @@ Syntax
 
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * property/atom = style name of this fix command
-* name1,name2,... = *mol* or *q* or *rmass* or *i_name* or *d_name* or *i2_name* or *d2_name*
+* name1,name2,... = *mol* or *q* or *rmass* or i_name or d_name or i2_name or d2_name
 
   .. parsed-literal::
 
        *mol* = molecule IDs
        *q* = charge
        *rmass* = per-atom mass
-       *i_name* = new integer vector referenced by name
-       *d_name* = new floating-point vector referenced by name
-       *i2_name* = new integer array referenced by name
+       i_name = new integer vector referenced by name
+       d_name = new floating-point vector referenced by name
+       i2_name = new integer array referenced by name
           i2_name arg = N = number of columns in the array
-       *d2_name* = new floating-point array referenced by name
+       d2_name = new floating-point array referenced by name
           d2_name arg = N = number of columns in the array
 
 * zero of more keyword/value pairs may be appended
diff --git a/doc/src/fix_rigid.rst b/doc/src/fix_rigid.rst
index 1f722aff7b..445b86466c 100644
--- a/doc/src/fix_rigid.rst
+++ b/doc/src/fix_rigid.rst
@@ -88,7 +88,7 @@ Syntax
          Tstart,Tstop = desired temperature at start/stop of run (temperature units)
          Tdamp = temperature damping parameter (time units)
          seed = random number seed to use for white noise (positive integer)
-       *reinit* = *yes* or *no*
+       *reinit* value = *yes* or *no*
        *temp* values = Tstart Tstop Tdamp
          Tstart,Tstop = desired temperature at start/stop of run (temperature units)
          Tdamp = temperature damping parameter (time units)
@@ -98,7 +98,7 @@ Syntax
        *x* or *y* or *z* values = Pstart Pstop Pdamp
          Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
          Pdamp = stress damping parameter (time units)
-       *couple* = *none* or *xyz* or *xy* or *yz* or *xz*
+       *couple* value = *none* or *xyz* or *xy* or *yz* or *xz*
        *tparam* values = Tchain Titer Torder
          Tchain = length of Nose/Hoover thermostat chain
          Titer = number of thermostat iterations performed
diff --git a/doc/src/fix_shake.rst b/doc/src/fix_shake.rst
index f0c847cb5e..f5742b8f9f 100644
--- a/doc/src/fix_shake.rst
+++ b/doc/src/fix_shake.rst
@@ -33,12 +33,14 @@ Syntax
        *m* value = one or more mass values
 
 * zero or more keyword/value pairs may be appended
-* keyword = *mol*
+* keyword = *mol* or *kbond*
 
   .. parsed-literal::
 
        *mol* value = template-ID
          template-ID = ID of molecule template specified in a separate :doc:`molecule <molecule>` command
+       *kbond* value = force constant
+         force constant = force constant used to apply a restraint force when used during minimization
 
 Examples
 """"""""
@@ -56,7 +58,10 @@ Description
 
 Apply bond and angle constraints to specified bonds and angles in the
 simulation by either the SHAKE or RATTLE algorithms.  This typically
-enables a longer timestep.
+enables a longer timestep.  The SHAKE or RATTLE algorithms, however, can
+*only* be applied during molecular dynamics runs.  When this fix is used
+during a minimization, the constraints are *approximated* by strong
+harmonic restraints.
 
 **SHAKE vs RATTLE:**
 
@@ -90,7 +95,7 @@ The SHAKE algorithm satisfies the first condition, i.e. the sites at
 time *n+1* will have the desired separations Dij immediately after the
 coordinates are integrated.  If we also enforce the second condition,
 the velocity components along the bonds will vanish.  RATTLE satisfies
-both conditions.  As implemented in LAMMPS, fix rattle uses fix shake
+both conditions.  As implemented in LAMMPS, *fix rattle* uses fix shake
 for satisfying the coordinate constraints. Therefore the settings and
 optional keywords are the same for both fixes, and all the information
 below about SHAKE is also relevant for RATTLE.
@@ -139,30 +144,47 @@ for.
 
 .. note::
 
-   This command works by using the current forces on atoms to
-   calculate an additional constraint force which when added will leave
-   the atoms in positions that satisfy the SHAKE constraints (e.g. bond
-   length) after the next time integration step.  If you define fixes
-   (e.g. :doc:`fix efield <fix_efield>`) that add additional force to the
-   atoms after fix shake operates, then this fix will not take them into
-   account and the time integration will typically not satisfy the SHAKE
-   constraints.  The solution for this is to make sure that fix shake is
-   defined in your input script after any other fixes which add or change
-   forces (to atoms that fix shake operates on).
+   This command works by using the current forces on atoms to calculate
+   an additional constraint force which when added will leave the atoms
+   in positions that satisfy the SHAKE constraints (e.g. bond length)
+   after the next time integration step.  If you define fixes
+   (e.g. :doc:`fix efield <fix_efield>`) that add additional force to
+   the atoms after *fix shake* operates, then this fix will not take them
+   into account and the time integration will typically not satisfy the
+   SHAKE constraints.  The solution for this is to make sure that fix
+   shake is defined in your input script after any other fixes which add
+   or change forces (to atoms that *fix shake* operates on).
 
 ----------
 
-The *mol* keyword should be used when other commands, such as :doc:`fix deposit <fix_deposit>` or :doc:`fix pour <fix_pour>`, add molecules
+The *mol* keyword should be used when other commands, such as :doc:`fix
+deposit <fix_deposit>` or :doc:`fix pour <fix_pour>`, add molecules
 on-the-fly during a simulation, and you wish to constrain the new
 molecules via SHAKE.  You specify a *template-ID* previously defined
 using the :doc:`molecule <molecule>` command, which reads a file that
 defines the molecule.  You must use the same *template-ID* that the
 command adding molecules uses.  The coordinates, atom types, special
-bond restrictions, and SHAKE info can be specified in the molecule
-file.  See the :doc:`molecule <molecule>` command for details.  The only
+bond restrictions, and SHAKE info can be specified in the molecule file.
+See the :doc:`molecule <molecule>` command for details.  The only
 settings required to be in this file (by this command) are the SHAKE
 info of atoms in the molecule.
 
+The *kbond* keyword sets the restraint force constant when *fix shake*
+or fix rattle are used during minimization.  In that case the constraint
+algorithms are *not* applied and restraint forces are used instead to
+maintain the geometries similar to the constraints.  How well the
+geometries are maintained and how quickly a minimization converges,
+depends largely on the force constant *kbond*: larger values will reduce
+the deviation from the desired geometry, but can also lead to slower
+convergence of the minimization or lead to instabilities depending on
+the minimization algorithm requiring to reduce the value of
+:doc:`timestep <timestep>`.  Even though the restraints will not
+preserve the bond lengths and angles as closely as the constraints
+during the MD, they are generally close enough so that the constraints
+will be fulfilled to the desired accuracy within a few MD steps
+following the minimization. The default value for *kbond* depends on the
+:doc:`units <units>` setting and is 1.0e6*k_B.
+
 ----------
 
 .. include:: accel_styles.rst
@@ -177,10 +199,10 @@ LAMMPS closely follows (:ref:`Andersen (1983) <Andersen3>`).
 
 .. note::
 
-   The fix rattle command modifies forces and velocities and thus
+   The *fix rattle* command modifies forces and velocities and thus
    should be defined after all other integration fixes in your input
    script.  If you define other fixes that modify velocities or forces
-   after fix rattle operates, then fix rattle will not take them into
+   after *fix rattle* operates, then *fix rattle* will not take them into
    account and the overall time integration will typically not satisfy
    the RATTLE constraints.  You can check whether the constraints work
    correctly by setting the value of RATTLE_DEBUG in src/fix_rattle.cpp
@@ -194,19 +216,32 @@ Restart, fix_modify, output, run start/stop, minimize info
 No information about these fixes is written to :doc:`binary restart
 files <restart>`.
 
-The :doc:`fix_modify <fix_modify>` *virial* option is supported by
-these fixes to add the contribution due to the added forces on atoms
-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>`.
+Both fix *shake* and fix *rattle* behave differently during a minimization
+in comparison to a molecular dynamics run:
+
+- When used during a minimization, the SHAKE or RATTLE constraint
+  algorithms themselves are **not** applied.  Instead the constraints
+  are replaced by harmonic restraint forces.  The energy and virial
+  contributions due to the restraint forces are tallied into global and
+  per-atom accumulators. The total restraint energy is also accessible
+  as a global scalar property of the fix.
+
+- During molecular dynamics runs, however, the fixes do apply the
+  requested SHAKE or RATTLE constraint algorithms.
+
+  The :doc:`fix_modify <fix_modify>` *virial* option is supported by
+  these fixes to add the contribution due to the added constraint forces
+  on atoms 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>`.  No global  or per-atom  quantities are  stored by  these
+  fixes for access by various :doc:`output commands <Howto_output>` during
+  an  MD  run.   No  parameter  of  these  fixes  can  be  used  with  the
+  *start/stop* keywords of the :doc:`run <run>` command.
 
-No global or per-atom quantities are stored by these fixes for access
-by various :doc:`output commands <Howto_output>`.  No parameter of
-these fixes can be used with the *start/stop* keywords of the
-:doc:`run <run>` command.  These fixes are not invoked during
-:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
@@ -224,21 +259,27 @@ which can lead to poor energy conservation.  You can test for this in
 your system by running a constant NVE simulation with a particular set
 of SHAKE parameters and monitoring the energy versus time.
 
-SHAKE or RATTLE should not be used to constrain an angle at 180
-degrees (e.g. linear CO2 molecule).  This causes numeric difficulties.
-You can use :doc:`fix rigid or fix rigid/small <fix_rigid>` instead to
-make a linear molecule rigid.
+SHAKE or RATTLE should not be used to constrain an angle at 180 degrees
+(e.g. a linear CO2 molecule).  This causes a divergence when solving the
+constraint equations numerically.  You can use :doc:`fix rigid or fix
+rigid/small <fix_rigid>` instead to make a linear molecule rigid.
+
+When used during minimization choosing a too large value of the *kbond*
+can make minimization very inefficient and also cause stability problems
+with some minimization algorithms.  Sometimes those can be avoided by
+reducing the :doc:`timestep <timestep>`.
 
 Related commands
 """"""""""""""""
 
-none
+`fix rigid <fix_rigid>`, `fix ehex <fix_ehex>`,
+`fix nve/manifold/rattle <fix_nve_manifold_rattle>`
 
 
 Default
 """""""
 
-none
+kbond = 1.0e9*k_B
 
 ----------
 
diff --git a/doc/src/fix_viscous.rst b/doc/src/fix_viscous.rst
index 45c31e10cf..6c48cb5f12 100644
--- a/doc/src/fix_viscous.rst
+++ b/doc/src/fix_viscous.rst
@@ -57,12 +57,12 @@ multiple times to adjust :math:`\gamma` for several atom types.
    self-consistent.
 
 In a Brownian dynamics context, :math:`\gamma = \frac{k_B T}{D}`, where
-:math:`k_B =` Boltzmann's constant, *T* = temperature, and *D* = particle
-diffusion coefficient.  *D* can be written as :math:`\frac{k_B T}{3 \pi
-\eta d}`, where :math:`\eta =` dynamic viscosity of the frictional fluid
-and d = diameter of particle.  This means :math:`\gamma = 3 \pi \eta d`,
-and thus is proportional to the viscosity of the fluid and the particle
-diameter.
+:math:`k_B =` Boltzmann's constant, :math:`T` = temperature, and *D* =
+particle diffusion coefficient.  *D* can be written as :math:`\frac{k_B
+T}{3 \pi \eta d}`, where :math:`\eta =` dynamic viscosity of the
+frictional fluid and d = diameter of particle.  This means :math:`\gamma
+= 3 \pi \eta d`, and thus is proportional to the viscosity of the fluid
+and the particle diameter.
 
 In the current implementation, rather than have the user specify a
 viscosity, :math:`\gamma` is specified directly in force/velocity units.
diff --git a/doc/src/fix_widom.rst b/doc/src/fix_widom.rst
index 34b9ae44f6..5be93100b3 100644
--- a/doc/src/fix_widom.rst
+++ b/doc/src/fix_widom.rst
@@ -100,11 +100,11 @@ The excess chemical potential mu_ex is defined as:
 
 .. math::
 
-   \mu_{ex} = -kT \ln(<\exp(-(U_{N+1}-U_{N})/{kT})>)
+   \mu_{ex} = -kT \ln(<\exp(-(U_{N+1}-U_{N})/{k_B T})>)
 
-where *k* is Boltzman's constant, *T* is the user-specified temperature,
-U_N and U_{N+1} is the potential energy of the system with N and N+1
-particles.
+where :math:`k_B` is the Boltzmann constant, :math:`T` is the
+user-specified temperature, :math:`U_N` and :math:`U_{N+1}` is the
+potential energy of the system with :math:`N` and :math:`N+1` particles.
 
 The *full_energy* option means that the fix calculates the total
 potential energy of the entire simulated system, instead of just the
diff --git a/doc/src/group.rst b/doc/src/group.rst
index 9d93e949f9..4f2a18c8a6 100644
--- a/doc/src/group.rst
+++ b/doc/src/group.rst
@@ -6,12 +6,12 @@ group command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    group ID style args
 
 * ID = user-defined name of the group
-* style = *delete* or *clear* or *empty* or *region* or         *type* or *id* or *molecule* or *variable* or         *include* or *subtract* or *union* or *intersect* or         *dynamic* or *static*
+* style = *delete* or *clear* or *empty* or *region* or *type* or *id* or *molecule* or *variable* or *include* or *subtract* or *union* or *intersect* or *dynamic* or *static*
 
   .. parsed-literal::
 
@@ -87,8 +87,8 @@ atoms to the group.
    LAMMPS commands operate on groups of atoms, you should think carefully
    about whether making a group dynamic makes sense for your model.
 
-A group with the ID *all* is predefined.  All atoms belong to this
-group.  This group cannot be deleted, or made dynamic.
+A group with the ID *all* is predefined.  All atoms belong to this group.
+This group cannot be deleted, or made dynamic.
 
 The *delete* style removes the named group and un-assigns all atoms
 that were assigned to that group.  Since there is a restriction (see
@@ -99,9 +99,9 @@ been used to define a current :doc:`fix <fix>` or :doc:`compute <compute>`
 or :doc:`dump <dump>`.
 
 The *clear* style un-assigns all atoms that were assigned to that
-group.  This may be dangerous to do during a simulation run,
-e.g. using the :doc:`run every <run>` command if a fix or compute or
-other operation expects the atoms in the group to remain constant, but
+group.  This may be dangerous to do during a simulation run
+(e.g., using the :doc:`run every <run>` command if a fix or compute or
+other operation expects the atoms in the group to remain constant), but
 LAMMPS does not check for this.
 
 The *empty* style creates an empty group, which is useful for commands
@@ -115,7 +115,7 @@ the region volume.
 
 The *type*, *id*, and *molecule* styles put all atoms with the
 specified atom types, atom IDs, or molecule IDs into the group.  These
-3 styles can use arguments specified in one of two formats.
+three styles can use arguments specified in one of two formats.
 
 The first format is a list of values (types or IDs).  For example, the
 second command in the examples above puts all atoms of type 3 or 4 into
@@ -124,15 +124,15 @@ colon-separated sequence ``A:B`` or ``A:B:C``, as in two of the examples
 above.  A "sequence" generates a sequence of values (types or IDs),
 with an optional increment.  The first example with ``500:1000`` has the
 default increment of 1 and would add all atom IDs from 500 to 1000
-(inclusive) to the group sub, along with 10,25,50 since they also
+(inclusive) to the group sub, along with 10, 25, and 50 since they also
 appear in the list of values.  The second example with ``100:10000:10``
 uses an increment of 10 and would thus would add atoms IDs
-100,110,120, ... 9990,10000 to the group sub.
+:math:`100, 110, 120, \dots, 9990, 10000` to the group sub.
 
 The second format is a *logical* followed by one or two values (type
 or ID).  The 7 valid logicals are listed above.  All the logicals
-except <> take a single argument.  The third example above adds all
-atoms with IDs from 1 to 150 to the group named *sub*\ .  The logical <>
+except ``<>`` take a single argument.  The third example above adds all
+atoms with IDs from 1 to 150 to the group named *sub*\ .  The logical ``<>``
 means "between" and takes 2 arguments.  The fourth example above adds all
 atoms belonging to molecules with IDs from 50 to 250 (inclusive) to
 the group named polyA.
@@ -146,14 +146,14 @@ to the specified group.
 Atom-style variables can specify formulas that include thermodynamic
 quantities, per-atom values such as atom coordinates, or per-atom
 quantities calculated by computes, fixes, or other variables.  They
-can also include Boolean logic where 2 numeric values are compared to
-yield a 1 or 0 (effectively a true or false).  Thus using the
-*variable* style, is a general way to flag specific atoms to include
+can also include Boolean logic where two numeric values are compared to
+yield a 1 or 0 (effectively a true or false).  Thus, using the
+*variable* style is a general way to flag specific atoms to include
 or exclude from a group.
 
 For example, these lines define a variable "eatom" that calculates the
 potential energy of each atom and includes it in the group if its
-potential energy is above the threshold value -3.0.
+potential energy is above the threshold value :math:`-3.0`.
 
 .. code-block:: LAMMPS
 
@@ -252,7 +252,7 @@ arrays as arguments.
 
 The assignment of atoms to a dynamic group is done at the beginning of
 each run and on every timestep that is a multiple of *N*\ , which is
-the argument for the *every* keyword (N = 1 is the default).  For an
+the argument for the *every* keyword (:math:`N = 1` is the default).  For an
 energy minimization, via the :doc:`minimize <minimize>` command, an
 assignment is made at the beginning of the minimization, but not
 during the iterations of the minimizer.
@@ -265,8 +265,8 @@ lists and ghost atoms are current, and both intermolecular and
 intramolecular forces have been calculated based on the new
 coordinates.  Thus the region criterion, if applied, should be
 accurate.  Also, any computes invoked by an atom-style variable should
-use updated information for that timestep, e.g. potential energy/atom
-or coordination number/atom.  Similarly, fixes or computes which are
+use updated information for that timestep (e.g., potential energy/atom
+or coordination number/atom).  Similarly, fixes or computes which are
 invoked after that point in the timestep, should operate on the new
 group of atoms.
 
@@ -277,7 +277,7 @@ group of atoms.
    between reneighboring events.  Thus if you want to include all atoms
    on the left side of the simulation box, you probably want to set the
    left boundary of the region to be outside the simulation box by some
-   reasonable amount (e.g. up to the cutoff of the potential), else they
+   reasonable amount (e.g., up to the cutoff of the potential), else they
    may be excluded from the dynamic region.
 
 Here is an example of using a dynamic group to shrink the set of atoms
diff --git a/doc/src/group2ndx.rst b/doc/src/group2ndx.rst
index 7d66db367b..e465c4629f 100644
--- a/doc/src/group2ndx.rst
+++ b/doc/src/group2ndx.rst
@@ -1,4 +1,5 @@
 .. index:: group2ndx
+.. index:: ndx2group
 
 group2ndx command
 =================
diff --git a/doc/src/if.rst b/doc/src/if.rst
index 91b001fbdc..e717457425 100644
--- a/doc/src/if.rst
+++ b/doc/src/if.rst
@@ -6,7 +6,7 @@ if command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    if boolean then t1 t2 ... elif boolean f1 f2 ... elif boolean f1 f2 ... else e1 e2 ...
 
@@ -25,7 +25,7 @@ Examples
 
    if "${steps} > 1000" then quit
    if "${myString} == a10" then quit
-   if "$x <= $y" then "print X is smaller = $x" else "print Y is smaller = $y"
+   if "$x <= $y" then "print 'X is smaller = $x'" else "print 'Y is smaller = $y'"
    if "(${eng} > 0.0) || ($n < 1000)" then &
      "timestep 0.005" &
    elif $n<10000 &
@@ -58,14 +58,14 @@ Boolean expression is FALSE, then no commands are executed.
 
 The syntax for Boolean expressions is described below.
 
-Each command (t1, f1, e1, etc) can be any valid LAMMPS input script
+Each command (t1, f1, e1, etc.) can be any valid LAMMPS input script
 command.  If the command is more than one word, it must enclosed in
 quotes, so it will be treated as a single argument, as in the examples
 above.
 
 .. note::
 
-   If a command itself requires a quoted argument (e.g. a
+   If a command itself requires a quoted argument (e.g., a
    :doc:`print <print>` command), then double and single quotes can be used
    and nested in the usual manner, as in the examples above and below.
    The :doc:`Commands parse <Commands_parse>` page has more details on
@@ -153,33 +153,33 @@ and Boolean operators:
 
    A == B, A != B, A < B, A <= B, A > B, A >= B, A && B, A \|\| B, A \|\^ B, !A
 
-Each A and B is a number or string or a variable reference like $a or
-${abc}, or A or B can be another Boolean expression.
+Each A and B is a number or string or a variable reference like ``$a`` or
+``${abc}``, or A or B can be another Boolean expression.
 
 Note that all variables used will be substituted for before the
 Boolean expression in evaluated.  A variable can produce a number,
-like an :doc:`equal-style variable <variable>`.  Or it can produce a
+like an :doc:`equal-style variable <variable>`, or it can produce a
 string, like an :doc:`index-style variable <variable>`.
 
-The Boolean operators "==" and "!=" can operate on a pair or strings
+The Boolean operators ``==`` and ``!=`` can operate on a pair or strings
 or numbers.  They cannot compare a number to a string.  All the other
 Boolean operations can only operate on numbers.
 
 Expressions are evaluated left to right and have the usual C-style
-precedence: the unary logical NOT operator "!" has the highest
-precedence, the 4 relational operators "<", "<=", ">", and ">=" are
-next; the two remaining relational operators "==" and "!=" are next;
-then the logical AND operator "&&"; and finally the logical OR
-operator "\|\|" and logical XOR (exclusive or) operator "\|\^" have
+precedence: the unary logical NOT operator ``!`` has the highest
+precedence, the 4 relational operators ``<``, ``<=``, ``>``, and ``>=`` are
+next; the two remaining relational operators ``==`` and ``!=`` are next;
+then the logical AND operator ``&&``; and finally the logical OR
+operator ``||`` and logical XOR (exclusive or) operator ``|^`` have
 the lowest precedence.  Parenthesis can be used to group one or more
 portions of an expression and/or enforce a different order of
 evaluation than what would occur with the default precedence.
 
-When the 6 relational operators (first 6 in list above) compare 2
+When the six relational operators (first six in list above) compare two
 numbers, they return either a 1.0 or 0.0 depending on whether the
 relationship between A and B is TRUE or FALSE.
 
-When the 3 logical operators (last 3 in list above) compare 2 numbers,
+When the three logical operators (last three in list above) compare two numbers,
 they also return either a 1.0 or 0.0 depending on whether the
 relationship between A and B is TRUE or FALSE (or just A).  The
 logical AND operator will return 1.0 if both its arguments are
diff --git a/doc/src/improper_coeff.rst b/doc/src/improper_coeff.rst
index c7a79571a4..e894eda005 100644
--- a/doc/src/improper_coeff.rst
+++ b/doc/src/improper_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    improper_coeff N args
 
-* N = improper type (see asterisk form below)
+* N = numeric improper type (see asterisk form below), or type label
 * args = coefficients for one or more improper types
 
 Examples
@@ -22,27 +22,34 @@ Examples
    improper_coeff * 80.2 -1 2
    improper_coeff *4 80.2 -1 2
 
+   labelmap improper 1 benzene
+   improper_coeff benzene 300.0 0.0
+
 Description
 """""""""""
 
 Specify the improper force field coefficients for one or more improper
 types.  The number and meaning of the coefficients depends on the
-improper style.  Improper coefficients can also be set in the data
-file read by the :doc:`read_data <read_data>` command or in a restart
-file.
+improper style.  Improper coefficients can also be set in the data file
+read by the :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple improper types.  This takes
-the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of improper
-types, then an asterisk with no numeric values means all types from 1
-to N.  A leading asterisk means all types from 1 to n (inclusive).  A
-trailing asterisk means all types from n to N (inclusive).  A middle
-asterisk means all types from m to n (inclusive).
+:math:`N` can be specified in one of two ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be a
+type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command.
+
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple improper types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n".  If :math:`N` = the number of improper types,
+then an asterisk with no numeric values means all types from 1 to
+:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).
+A trailing asterisk means all types from n to :math:`N` (inclusive).  A
+middle asterisk means all types from m to n (inclusive).
 
 Note that using an improper_coeff command can override a previous
-setting for the same improper type.  For example, these commands set
-the coeffs for all improper types, then overwrite the coeffs for just
+setting for the same improper type.  For example, these commands set the
+coeffs for all improper types, then overwrite the coeffs for just
 improper type 2:
 
 .. code-block:: LAMMPS
@@ -53,9 +60,9 @@ improper type 2:
 A line in a data file that specifies improper coefficients uses the
 exact same format as the arguments of the improper_coeff command in an
 input script, except that wild-card asterisks should not be used since
-coefficients for all N types must be listed in the file.  For example,
-under the "Improper Coeffs" section of a data file, the line that
-corresponds to the first example above would be listed as
+coefficients for all :math:`N` types must be listed in the file.  For
+example, under the "Improper Coeffs" section of a data file, the line
+that corresponds to the first example above would be listed as
 
 .. parsed-literal::
 
diff --git a/doc/src/improper_hybrid.rst b/doc/src/improper_hybrid.rst
index 7c070d2e9c..a829d9989c 100644
--- a/doc/src/improper_hybrid.rst
+++ b/doc/src/improper_hybrid.rst
@@ -17,7 +17,7 @@ Examples
 
 .. code-block:: LAMMPS
 
-   improper_style hybrid harmonic helix
+   improper_style hybrid harmonic cvff
    improper_coeff 1 harmonic 120.0 30
    improper_coeff 2 cvff 20.0 -1 2
 
diff --git a/doc/src/kim_commands.rst b/doc/src/kim_commands.rst
index a002b539bd..d886fa7dab 100644
--- a/doc/src/kim_commands.rst
+++ b/doc/src/kim_commands.rst
@@ -981,7 +981,7 @@ In the last example, "new-property.edn" and
 "/home/mary/marys-kim-properties/dissociation-energy.edn" are the names of files
 that contain user-defined (local) property definitions.
 
-A KIM property instance takes the form of a "map," i.e. a set of key-value
+A KIM property instance takes the form of a "map", i.e. a set of key-value
 pairs akin to Perl's hash, Python's dictionary, or Java's Hashtable.  It
 consists of a set of property key names, each of which is referred to here by
 the *key_name* argument, that are defined as part of the relevant KIM Property
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/labelmap.rst b/doc/src/labelmap.rst
new file mode 100644
index 0000000000..98bc4cfbd3
--- /dev/null
+++ b/doc/src/labelmap.rst
@@ -0,0 +1,100 @@
+.. index:: labelmap
+
+labelmap command
+==================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   labelmap option args
+
+* *option* = *atom* or *bond* or *angle* or *dihedral* or *improper* or *clear* or *write*
+
+  .. parsed-literal::
+
+     *clear* = no args
+     *write* arg = filename
+     *atom* or *bond* or *angle* or *dihedral* or *improper*
+       args = list of one or more numeric-type/type-label pairs
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   labelmap atom 3 carbon 4 'c3"' 5 "c1'" 6 "c#"
+   labelmap bond 1 carbonyl 2 nitrile 3 """ c1'-c2" """
+   labelmap atom $(label2type(atom,carbon)) C  # change type label from 'carbon' to 'C'
+   labelmap clear
+   labelmap write mymap.include
+
+Description
+"""""""""""
+
+.. versionadded:: TBD
+
+Define alphanumeric type labels to associate with one or more numeric
+atom, bond, angle, dihedral or improper types.  A collection of type
+labels for all atom types, bond types, etc. is stored as a label map.
+
+The label map can also be defined by the :doc:`read_data <read_data>`
+command when it reads these sections in a data file: Atom Type Labels,
+Bond Type Labels, etc.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for a general discussion of how type
+labels can be used.
+
+Valid type labels can contain any alphanumeric character, but must not
+start with a number, a '#', or a '*' character.  They can contain other
+standard ASCII characters such as angular or square brackets '<' and '>'
+or '[' and ']', parenthesis '(' and ')', dash '-', underscore '_', plus
+'+' and equals '=' signs and more.  They must not contain blanks or any
+other whitespace.  Note that type labels must be put in single or double
+quotation marks if they contain the '#' character or if they contain a
+double (") or single quotation mark (').  If the label contains both
+a single and a double quotation mark, then triple quotation (""") must
+be used.  When enclosing a type label with quotation marks, the
+LAMMPS input parser may require adding leading or trailing blanks
+around the type label so it can identify the enclosing quotation
+marks.  Those blanks will be removed when defining the label.
+
+A *labelmap* command can only modify the label map for one type-kind
+(atom types, bond types, etc).  Any number of numeric-type/type-label
+pairs may follow.  If a type label already exists for the same numeric
+type, it will be overwritten.  Type labels must be unique; assigning the
+same type label to multiple numeric types within the same type-kind is
+not allowed.  When reading and writing data files, it is required that
+there is a label defined for *every* numeric type within a given
+type-kind in order to write out the type label section for that
+type-kind.
+
+The *clear* option resets the label map and thus discards all previous
+settings.
+
+The *write* option takes a filename as argument and writes the current
+label mappings to a file as a sequence of *labelmap* commands, so the
+file can be copied into a new LAMMPS input file or read in using the
+:doc:`include <include>` command.
+
+----------
+
+Restrictions
+""""""""""""
+
+This command must come after the simulation box is defined by a
+:doc:`read_data <read_data>`, :doc:`read_restart <read_restart>`, or
+:doc:`create_box <create_box>` command.
+
+Label maps are currently not supported when using the KOKKOS package.
+
+Related commands
+""""""""""""""""
+
+:doc:`read_data <read_data>`, :doc:`write_data <write_data>`,
+:doc:`molecule <molecule>`, :doc:`fix bond/react <fix_bond_react>`
+
+Default
+"""""""
+
+none
diff --git a/doc/src/mass.rst b/doc/src/mass.rst
index 3da580df1c..f359ccf3a5 100644
--- a/doc/src/mass.rst
+++ b/doc/src/mass.rst
@@ -10,7 +10,7 @@ Syntax
 
    mass I value
 
-* I = atom type (see asterisk form below)
+* I = atom type (see asterisk form below), or type label
 * value = mass
 
 Examples
@@ -22,6 +22,9 @@ Examples
    mass * 62.5
    mass 2* 62.5
 
+   labelmap atom 1 C
+   mass C 12.01
+
 Description
 """""""""""
 
@@ -30,12 +33,16 @@ values can also be set in the :doc:`read_data <read_data>` data file
 using the "Masses" keyword.  See the :doc:`units <units>` command for
 what mass units to use.
 
-The I index can be specified in one of two ways.  An explicit numeric
-value can be used, as in the first example above.  Or a wild-card
-asterisk can be used to set the mass for multiple atom types.  This
-takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of
-atom types, then an asterisk with no numeric values means all types
-from 1 to N.  A leading asterisk means all types from 1 to n
+The I index can be specified in one of several ways.  An explicit
+numeric value can be used, as in the first example above.  Or I can be
+a type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command, and which converts
+internally to a numeric type. Or a wild-card asterisk can be used to
+set the mass for multiple atom types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n", where m and n are numbers.  If N = the
+number of atom types, then an asterisk with no numeric values means
+all types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
 (inclusive).
diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst
index b5ee0098bd..d2b8ff185d 100644
--- a/doc/src/mdi.rst
+++ b/doc/src/mdi.rst
@@ -14,7 +14,7 @@ Syntax
 
   .. parsed-literal::
 
-     *engine* args = zero or more keyword arg pairs
+     *engine* args = zero or more keyword/args 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
@@ -24,7 +24,7 @@ Syntax
        keywords = *mdi* or *infile* or *extra* or *command*
          *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
+         *extra* value = aditional command-line args to pass to engine library when loaded (optional)
          *command* value = a LAMMPS input script command to execute (required)
      *connect* args = none
      *exit* args = none
@@ -289,11 +289,11 @@ are required.  The -name setting can be anything you choose.  MDI
 drivers and engines can query their names to verify they are values
 they expect.
 
-The *infile* keyword is also required.  It is the name of an input
-script which the engine will open and process.  MDI will pass it as a
+The *infile* keyword is optional.  It sets the name of an input script
+which the engine will open and process.  MDI will pass it as a
 command-line argument to the library when it is launched.  The file
 typically contains settings that an MD or QM code will use for its
-subsequent calculations.
+calculations.
 
 The *extra* keyword is optional.  It contains additional command-line
 arguments which MDI will pass to the library when it is launched.
@@ -309,12 +309,12 @@ could specify a filename with multiple LAMMPS commands.
 
 .. note::
 
-   When the single *command* is complete, LAMMPS will send an MDI
-   EXIT command to the plugin engine and the plugin will be removed.
-   The "mdi plugin" command will then exit and the next command
-   (if any) in the LAMMPS input script will be processed.  A subsequent
-   "mdi plugin" command could then load the same library plugin or
-   a different one if desired.
+   When the *command* is complete, LAMMPS will send an MDI EXIT
+   command to the plugin engine and the plugin will be removed.  The
+   "mdi plugin" command will then exit and the next command (if any)
+   in the LAMMPS input script will be processed.  A subsequent "mdi
+   plugin" command could then load the same or a different MDI
+   plugin if desired.
 
 ----------
 
diff --git a/doc/src/minimize.rst b/doc/src/minimize.rst
index 14bc4d0d21..5143cab5d5 100644
--- a/doc/src/minimize.rst
+++ b/doc/src/minimize.rst
@@ -32,30 +32,51 @@ Description
 Perform an energy minimization of the system, by iteratively adjusting
 atom coordinates.  Iterations are terminated when one of the stopping
 criteria is satisfied.  At that point the configuration will hopefully
-be in local potential energy minimum.  More precisely, the
+be in a local potential energy minimum.  More precisely, the
 configuration should approximate a critical point for the objective
 function (see below), which may or may not be a local minimum.
 
-The minimization algorithm used is set by the
-:doc:`min_style <min_style>` command.  Other options are set by the
-:doc:`min_modify <min_modify>` command.  Minimize commands can be
-interspersed with :doc:`run <run>` commands to alternate between
-relaxation and dynamics.  The minimizers bound the distance atoms move
-in one iteration, so that you can relax systems with highly overlapped
-atoms (large energies and forces) by pushing the atoms off of each
-other.
+The minimization algorithm used is set by the :doc:`min_style
+<min_style>` command.  Other options are set by the :doc:`min_modify
+<min_modify>` command.  Minimize commands can be interspersed with
+:doc:`run <run>` commands to alternate between relaxation and dynamics.
+The minimizers bound the distance atoms may move in one iteration, so
+that you can relax systems with highly overlapped atoms (large energies
+and forces) by pushing the atoms off of each other.
 
-Alternate means of relaxing a system are to run dynamics with a small
-or :doc:`limited timestep <fix_nve_limit>`.  Or dynamics can be run
-using :doc:`fix viscous <fix_viscous>` to impose a damping force that
-slowly drains all kinetic energy from the system.  The :doc:`pair_style soft <pair_soft>` potential can be used to un-overlap atoms while
-running dynamics.
-un-overlap atoms while running dynamics.
+.. admonition:: Neighbor list update settings
+   :class: note
+
+   The distance that atoms can move during individual minimization steps
+   can be quite large, especially at the beginning of a minimization.
+   Thus `neighbor list settings <neigh_modify>` of *every = 1* and
+   *delay = 0* are **required**.  This may be combined with either
+   *check = no* (always update the neighbor list) or *check = yes* (only
+   update the neighbor list if at least one atom has moved more than
+   half the `neighbor list skin <neighbor>` distance since the last
+   reneighboring).  Using *check = yes* is recommended since it avoids
+   unneeded reneighboring steps when the system is closer to the minimum
+   and thus atoms move only small distances.  Using *check = no* may
+   be required for debugging or when coupling LAMMPS with external
+   codes that require a predictable sequence of neighbor list updates.
+
+   If the settings are **not** *every = 1* and *delay = 0*, LAMMPS
+   will temporarily apply a `neigh_modify every 1 delay 0 check yes
+   <neigh_modify>` setting during the minimization and restore the
+   original setting at the end of the minimization.  A corresponding
+   message will be printed to the screen and log file, if this happens.
+
+Alternate means of relaxing a system are to run dynamics with a small or
+:doc:`limited timestep <fix_nve_limit>`.  Or dynamics can be run using
+:doc:`fix viscous <fix_viscous>` to impose a damping force that slowly
+drains all kinetic energy from the system.  The :doc:`pair_style soft
+<pair_soft>` potential can be used to un-overlap atoms while running
+dynamics.
 
 Note that you can minimize some atoms in the system while holding the
-coordinates of other atoms fixed by applying :doc:`fix setforce
-<fix_setforce>` to the other atoms.  See a fuller discussion of using
-fixes while minimizing below.
+coordinates of other atoms fixed by applying :doc:`fix setforce 0.0 0.0
+0.0 <fix_setforce>` to the other atoms.  See a more detailed discussion
+of :ref:`using fixes while minimizing below <fix_minimize>`.
 
 The :doc:`minimization styles <min_style>` *cg*, *sd*, and *hftn*
 involves an outer iteration loop which sets the search direction along
@@ -74,10 +95,11 @@ they require a :doc:`timestep <timestep>` be defined.
 
 .. note::
 
-   The damped dynamic minimizers use whatever timestep you have
-   defined via the :doc:`timestep <timestep>` command.  Often they
-   will converge more quickly if you use a timestep about 10x larger
-   than you would normally use for dynamics simulations.
+   The damped dynamic minimizer algorithms will use the timestep you
+   have defined via the :doc:`timestep <timestep>` command or its
+   default value.  Often they will converge more quickly if you use a
+   timestep about 10x larger than you would normally use for regular
+   molecular dynamics simulations.
 
 ----------
 
@@ -210,34 +232,42 @@ The iterations and force evaluation values are what is checked by the
 
 .. note::
 
-   There are several force fields in LAMMPS which have
-   discontinuities or other approximations which may prevent you from
-   performing an energy minimization to high tolerances.  For example,
-   you should use a :doc:`pair style <pair_style>` that goes to 0.0 at the
-   cutoff distance when performing minimization (even if you later change
-   it when running dynamics).  If you do not do this, the total energy of
+   There are several force fields in LAMMPS which have discontinuities
+   or other approximations which may prevent you from performing an
+   energy minimization to tight tolerances.  For example, you should use
+   a :doc:`pair style <pair_style>` that goes to 0.0 at the cutoff
+   distance when performing minimization (even if you later change it
+   when running dynamics).  If you do not do this, the total energy of
    the system will have discontinuities when the relative distance
-   between any pair of atoms changes from cutoff+epsilon to
-   cutoff-epsilon and the minimizer may behave poorly.  Some of the
-   many-body potentials use splines and other internal cutoffs that
-   inherently have this problem.  The :doc:`long-range Coulombic styles <kspace_style>` (PPPM, Ewald) are approximate to within the
-   user-specified tolerance, which means their energy and forces may not
-   agree to a higher precision than the Kspace-specified tolerance.  In
-   all these cases, the minimizer may give up and stop before finding a
-   minimum to the specified energy or force tolerance.
+   between any pair of atoms changes from cutoff *plus* epsilon to
+   cutoff *minus* epsilon and the minimizer may thus behave poorly.
+   Some of the many-body potentials use splines and other internal
+   cutoffs that inherently have this problem.  The :doc:`long-range
+   Coulombic styles <kspace_style>` (PPPM, Ewald) are approximate to
+   within the user-specified tolerance, which means their energy and
+   forces may not agree to a higher precision than the Kspace-specified
+   tolerance.  This agreement is further reduced when using tabulation
+   to speed up the computation of the real-space part of the Coulomb
+   interactions, which is enabled by default.  In all these cases, the
+   minimizer may give up and stop before finding a minimum to the
+   specified energy or force tolerance.
 
 Note that a cutoff Lennard-Jones potential (and others) can be shifted
-so that its energy is 0.0 at the cutoff via the
-:doc:`pair_modify <pair_modify>` command.  See the doc pages for
-individual :doc:`pair styles <pair_style>` for details.  Note that
-Coulombic potentials always have a cutoff, unless versions with a
-long-range component are used (e.g. :doc:`pair_style lj/cut/coul/long <pair_lj_cut_coul>`).  The CHARMM potentials go to 0.0 at
-the cutoff (e.g. :doc:`pair_style lj/charmm/coul/charmm <pair_charmm>`),
-as do the GROMACS potentials (e.g. :doc:`pair_style lj/gromacs <pair_gromacs>`).
+so that its energy is 0.0 at the cutoff via the :doc:`pair_modify
+<pair_modify>` command.  See the doc pages for individual :doc:`pair
+styles <pair_style>` for details.  Note that most Coulombic potentials
+have a cutoff, unless versions with a long-range component are used
+(e.g. :doc:`pair_style lj/cut/coul/long <pair_lj_cut_coul>`) or some
+other damping/smoothing schemes are used.  The CHARMM potentials go to
+0.0 at the cutoff (e.g. :doc:`pair_style lj/charmm/coul/charmm
+<pair_charmm>`), as do the GROMACS potentials (e.g. :doc:`pair_style
+lj/gromacs <pair_gromacs>`).
 
 If a soft potential (:doc:`pair_style soft <pair_soft>`) is used the
 Astop value is used for the prefactor (no time dependence).
 
+.. _fix_minimize:
+
 The :doc:`fix box/relax <fix_box_relax>` command can be used to apply an
 external pressure to the simulation box and allow it to shrink/expand
 during the minimization.
diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst
index f380d82c7d..efa050c673 100644
--- a/doc/src/molecule.rst
+++ b/doc/src/molecule.rst
@@ -70,8 +70,9 @@ and underscores.
 A single template can contain multiple molecules, listed one per file.
 Some of the commands listed above currently use only the first
 molecule in the template, and will issue a warning if the template
-contains multiple molecules.  The :doc:`atom_style template <atom_style>` command allows multiple-molecule templates
-to define a system with more than one templated molecule.
+contains multiple molecules.  The :doc:`atom_style template
+<atom_style>` command allows multiple-molecule templates to define a
+system with more than one templated molecule.
 
 Each filename can be followed by optional keywords which are applied
 only to the molecule in the file as used in this template.  This is to
@@ -88,6 +89,12 @@ molecule file.  E.g. if *toff* = 2, and the file uses atom types
 individual values will be ignored if the molecule template does not
 use that attribute (e.g. no bonds).
 
+.. note::
+
+   Offsets are **ignored** on lines using type labels, as the type
+   labels will determine the actual types directly depending on the
+   current :doc:`labelmap <labelmap>` settings.
+
 The *scale* keyword scales the size of the molecule.  This can be
 useful for modeling polydisperse granular rigid bodies.  The scale
 factor is applied to each of these properties in the molecule file, if
@@ -118,14 +125,18 @@ The format of an individual molecule file is similar but
 (not identical) to the data file read by the :doc:`read_data <read_data>`
 commands, and is as follows.
 
-A molecule file has a header and a body.  The header appears first.
-The first line of the header is always skipped; it typically contains
-a description of the file.  Then lines are read one at a time.  Lines
-can have a trailing comment starting with '#' that is ignored.  If the
-line is blank (only white-space after comment is deleted), it is
+A molecule file has a header and a body.  The header appears first.  The
+first line of the header and thus of the molecule file is *always* skipped;
+it typically contains a description of the file or a comment from the software
+that created the file.
+
+Then lines are read one line at a time.  Lines can have a trailing
+comment starting with '#' that is ignored.  There *must* be at least one
+blank between any valid content and the comment.  If the line is blank
+(i.e. contains only white-space after comments are deleted), it is
 skipped.  If the line contains a header keyword, the corresponding
-value(s) is read from the line.  If it does not contain a header
-keyword, the line begins the body of the file.
+value(s) is/are read from the line.  A line that is *not* blank and does
+*not* contains a header keyword begins the body of the file.
 
 The body of the file contains zero or more sections.  The first line
 of a section has only a keyword.  The next line is skipped.  The
@@ -173,31 +184,43 @@ These are the allowed section keywords for the body of the file.
 * *Special Bond Counts, Special Bonds* = special neighbor info
 * *Shake Flags, Shake Atoms, Shake Bond Types* = SHAKE info
 
+For the Types, Bonds, Angles, Dihedrals, and Impropers sections, each
+atom/bond/angle/etc type can be specified either as a number (numeric
+type) or as an alphanumeric type label.  The latter is only allowed if
+type labels have been defined, either by the :doc:`labelmap
+<labelmap>` command or in data files read by the :doc:`read_data
+<read_data>` command which have sections for Atom Type Labels, Bond
+Type Labels, Angle Type Labels, etc.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
+When using type labels, any values specified as *offset* are ignored.
+
 If a Bonds section is specified then the Special Bond Counts and
 Special Bonds sections can also be used, if desired, to explicitly
 list the 1-2, 1-3, 1-4 neighbors within the molecule topology (see
 details below).  This is optional since if these sections are not
 included, LAMMPS will auto-generate this information.  Note that
 LAMMPS uses this info to properly exclude or weight bonded pairwise
-interactions between bonded atoms.  See the
-:doc:`special_bonds <special_bonds>` command for more details.  One
-reason to list the special bond info explicitly is for the
-:doc:`thermalized Drude oscillator model <Howto_drude>` which treats the
-bonds between nuclear cores and Drude electrons in a different manner.
+interactions between bonded atoms.  See the :doc:`special_bonds
+<special_bonds>` command for more details.  One reason to list the
+special bond info explicitly is for the :doc:`thermalized Drude
+oscillator model <Howto_drude>` which treats the bonds between nuclear
+cores and Drude electrons in a different manner.
 
 .. note::
 
-   Whether a section is required depends on how the molecule
-   template is used by other LAMMPS commands.  For example, to add a
-   molecule via the :doc:`fix deposit <fix_deposit>` command, the Coords
-   and Types sections are required.  To add a rigid body via the :doc:`fix pour <fix_pour>` command, the Bonds (Angles, etc) sections are not
+   Whether a section is required depends on how the molecule template
+   is used by other LAMMPS commands.  For example, to add a molecule
+   via the :doc:`fix deposit <fix_deposit>` command, the Coords and
+   Types sections are required.  To add a rigid body via the :doc:`fix
+   pour <fix_pour>` command, the Bonds (Angles, etc) sections are not
    required, since the molecule will be treated as a rigid body.  Some
    sections are optional.  For example, the :doc:`fix pour <fix_pour>`
    command can be used to add "molecules" which are clusters of
    finite-size granular particles.  If the Diameters section is not
-   specified, each particle in the molecule will have a default diameter
-   of 1.0.  See the doc pages for LAMMPS commands that use molecule
-   templates for more details.
+   specified, each particle in the molecule will have a default
+   diameter of 1.0.  See the doc pages for LAMMPS commands that use
+   molecule templates for more details.
 
 Each section is listed below in alphabetic order.  The format of each
 section is described including the number of lines it must contain and
@@ -222,7 +245,7 @@ order.
 
 * one line per atom
 * line syntax: ID type
-* type = atom type of atom
+* type = atom type of atom (1-Natomtype, or type label)
 
 ----------
 
@@ -289,7 +312,7 @@ included, the default mass for each atom is derived from its volume
 
 * one line per bond
 * line syntax: ID type atom1 atom2
-* type = bond type (1-Nbondtype)
+* type = bond type (1-Nbondtype, or type label)
 * atom1,atom2 = IDs of atoms in bond
 
 The IDs for the two atoms in each bond should be values
@@ -301,7 +324,7 @@ from 1 to Natoms, where Natoms = # of atoms in the molecule.
 
 * one line per angle
 * line syntax: ID type atom1 atom2 atom3
-* type = angle type (1-Nangletype)
+* type = angle type (1-Nangletype, or type label)
 * atom1,atom2,atom3 = IDs of atoms in angle
 
 The IDs for the three atoms in each angle should be values from 1 to
@@ -315,7 +338,7 @@ which the angle is computed) is the atom2 in the list.
 
 * one line per dihedral
 * line syntax: ID type atom1 atom2 atom3 atom4
-* type = dihedral type (1-Ndihedraltype)
+* type = dihedral type (1-Ndihedraltype, or type label)
 * atom1,atom2,atom3,atom4 = IDs of atoms in dihedral
 
 The IDs for the four atoms in each dihedral should be values from 1 to
@@ -328,7 +351,7 @@ ordered linearly within the dihedral.
 
 * one line per improper
 * line syntax: ID type atom1 atom2 atom3 atom4
-* type = improper type (1-Nimpropertype)
+* type = improper type (1-Nimpropertype, or type label)
 * atom1,atom2,atom3,atom4 = IDs of atoms in improper
 
 The IDs for the four atoms in each improper should be values from 1 to
@@ -447,11 +470,15 @@ This section is only needed when molecules created using the template
 will be constrained by SHAKE via the "fix shake" command.  The other
 two Shake sections must also appear in the file.
 
-The a,b,c values are bond types (from 1 to Nbondtypes) for all bonds
-in the SHAKE cluster that this atom belongs to.  The number of values
-that must appear is determined by the shake flag for the atom (see the
-Shake Flags section above).  All atoms in a particular cluster should
-list their a,b,c values identically.
+The a,b,c values are bond types for all bonds in the SHAKE cluster that
+this atom belongs to.  Bond types may be either numbers (from 1 to Nbondtypes)
+or bond type labels as defined by the :doc:`labelmap <labelmap>` command
+or a "Bond Type Labels" section of a data file.
+
+
+The number of values that must appear is determined by the shake flag
+for the atom (see the Shake Flags section above).  All atoms in a
+particular cluster should list their a,b,c values identically.
 
 If flag = 0, no a,b,c values are listed on the line, just the
 (ignored) ID.
@@ -459,8 +486,9 @@ If flag = 0, no a,b,c values are listed on the line, just the
 If flag = 1, a,b,c are listed, where a = bondtype of the bond between
 the central atom and the first non-central atom (value b in the Shake
 Atoms section), b = bondtype of the bond between the central atom and
-the second non-central atom (value c in the Shake Atoms section), and c =
-the angle type (1 to Nangletypes) of the angle between the 3 atoms.
+the second non-central atom (value c in the Shake Atoms section), and c
+= the angle type (1 to Nangletypes, or angle type label) of the angle
+between the 3 atoms.
 
 If flag = 2, only a is listed, where a = bondtype of the bond between
 the 2 atoms in the cluster.
@@ -473,9 +501,9 @@ and the second non-central atom (value c in the Shake Atoms section).
 If flag = 4, a,b,c are listed, where a = bondtype of the bond between
 the central atom and the first non-central atom (value b in the Shake
 Atoms section), b = bondtype of the bond between the central atom and
-the second non-central atom (value c in the Shake Atoms section), and c =
-bondtype of the bond between the central atom and the third non-central
-atom (value d in the Shake Atoms section).
+the second non-central atom (value c in the Shake Atoms section), and c
+= bondtype of the bond between the central atom and the third
+non-central atom (value d in the Shake Atoms section).
 
 See the :doc:`fix shake <fix_shake>` page for a further description
 of SHAKE clusters.
diff --git a/doc/src/neigh_modify.rst b/doc/src/neigh_modify.rst
index d6fa12f713..d99a3187aa 100644
--- a/doc/src/neigh_modify.rst
+++ b/doc/src/neigh_modify.rst
@@ -22,24 +22,24 @@ Syntax
        *check* value = *yes* or *no*
          *yes* = only build if some atom has moved half the skin distance or more
          *no* = always build on 1st step that *every* and *delay* are satisfied
-       *once*
+       *once* value = *yes* or *no*
          *yes* = only build neighbor list once at start of run and never rebuild
          *no* = rebuild neighbor list according to other settings
-       *cluster*
+       *cluster* value = *yes* or *no*
          *yes* = check bond,angle,etc neighbor list for nearby clusters
          *no* = do not check bond,angle,etc neighbor list for nearby clusters
        *include* value = group-ID
          group-ID = only build pair neighbor lists for atoms in this group
        *exclude* values:
-         type M N
+         *type* M N
            M,N = exclude if one atom in pair is type M, other is type N
-         group group1-ID group2-ID
+         *group* group1-ID group2-ID
            group1-ID,group2-ID = exclude if one atom is in 1st group, other in 2nd
-         molecule/intra group-ID
+         *molecule/intra* group-ID
            group-ID = exclude if both atoms are in the same molecule and in group
-         molecule/inter group-ID
+         *molecule/inter* group-ID
            group-ID = exclude if both atoms are in different molecules and in group
-         none
+         *none*
            delete all exclude settings
        *page* value = N
          N = number of pairs stored in a single neighbor page
diff --git a/doc/src/package.rst b/doc/src/package.rst
index 0810bd5b6b..84dab41ab3 100644
--- a/doc/src/package.rst
+++ b/doc/src/package.rst
@@ -18,16 +18,16 @@ Syntax
        *gpu* args = Ngpu keyword value ...
          Ngpu = # of GPUs per node
          zero or more keyword/value pairs may be appended
-         keywords = *neigh* or *newton* or *pair/only* or *binsize* or *split* or *gpuID* or *tpa* or *blocksize* or *platform* or *device_type* or *ocl_args*
+         keywords = *neigh* or *newton* or *pair/only* or *binsize* or *split* or *gpuID* or *tpa* or *blocksize* or *omp* or *platform* or *device_type* or *ocl_args*
            *neigh* value = *yes* or *no*
-             yes = neighbor list build on GPU (default)
-             no = neighbor list build on CPU
+             *yes* = neighbor list build on GPU (default)
+             *no* = neighbor list build on CPU
            *newton* = *off* or *on*
-             off = set Newton pairwise flag off (default and required)
-             on = set Newton pairwise flag on (currently not allowed)
+             *off* = set Newton pairwise flag off (default and required)
+             *on* = set Newton pairwise flag on (currently not allowed)
            *pair/only* = *off* or *on*
-             off = apply "gpu" suffix to all available styles in the GPU package (default)
-             on  = apply "gpu" suffix only pair styles
+             *off* = apply "gpu" suffix to all available styles in the GPU package (default)
+             *on* = apply "gpu" suffix only pair styles
            *binsize* value = size
              size = bin size for neighbor list construction (distance units)
            *split* = fraction
@@ -42,7 +42,7 @@ Syntax
              id = For OpenCL, platform ID for the GPU or accelerator
            *gpuID* values = id
              id = ID of first GPU to be used on each node
-           *device_type* value = *intelgpu* or *nvidiagpu* or *amdgpu* or *applegpu* or *generic* or *custom,val1,val2,...*
+           *device_type* value = *intelgpu* or *nvidiagpu* or *amdgpu* or *applegpu* or *generic* or *custom*,val1,val2,...
              val1,val2,... = custom OpenCL accelerator configuration parameters (see below for details)
            *ocl_args* value = args
              args = List of additional OpenCL compiler arguments delimited by colons
@@ -57,13 +57,13 @@ Syntax
            *omp* value = Nthreads
              Nthreads = number of OpenMP threads to use on CPU (default = 0)
            *lrt* value = *yes* or *no*
-             yes = use additional thread dedicated for some PPPM calculations
-             no = do not dedicate an extra thread for some PPPM calculations
+             *yes* = use additional thread dedicated for some PPPM calculations
+             *no* = do not dedicate an extra thread for some PPPM calculations
            *balance* value = split
              split = fraction of work to offload to co-processor, -1 for dynamic
            *ghost* value = *yes* or *no*
-             yes = include ghost atoms for offload
-             no = do not include ghost atoms for offload
+             *yes* = include ghost atoms for offload
+             *no* = do not include ghost atoms for offload
            *tpc* value = Ntpc
              Ntpc = max number of co-processor threads per co-processor core (default = 4)
            *tptask* value = Ntptask
@@ -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 *newton* or *binsize* or *comm* or *comm/exchange* or *comm/forward* *comm/pair/forward* *comm/fix/forward* or *comm/reverse* or *comm/pair/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
@@ -79,14 +79,14 @@ Syntax
              full = full neighbor list
              half = half neighbor list built in thread-safe manner
            *neigh/thread* value = *off* or *on*
-             off = thread only over atoms
-             on = thread over both atoms and neighbors
+             *off* = thread only over atoms
+             *on* = thread over both atoms and neighbors
            *neigh/transpose* value = *off* or *on*
-             off = use same memory layout for GPU neigh list build as pair style
-             on = use transposed memory layout for GPU neigh list build
+             *off* = use same memory layout for GPU neigh list build as pair style
+             *on* = use transposed memory layout for GPU neigh list build
            *newton* = *off* or *on*
-             off = set Newton pairwise and bonded flags off
-             on = set Newton pairwise and bonded flags on
+             *off* = set Newton pairwise and bonded flags off
+             *on* = set Newton pairwise and bonded flags on
            *binsize* value = size
              size = bin size for neighbor list construction (distance units)
            *comm* value = *no* or *host* or *device*
@@ -96,23 +96,25 @@ Syntax
            *comm/pair/forward* value = *no* or *device*
            *comm/fix/forward* value = *no* or *device*
            *comm/reverse* value = *no* or *host* or *device*
+             *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
-             host = perform pack/unpack on host (e.g. with OpenMP threading)
-             device = perform pack/unpack on device (e.g. on GPU)
+             *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)
+             *off* = do not use GPU-aware MPI
+             *on* = use GPU-aware MPI (default)
            *pair/only* = *off* or *on*
-             off = use device acceleration (e.g. GPU) for all available styles in the KOKKOS package (default)
-             on  = use device acceleration only for pair styles (and host acceleration for others)
+             *off* = use device acceleration (e.g. GPU) for all available styles in the KOKKOS package (default)
+             *on*  = use device acceleration only for pair styles (and host acceleration for others)
        *omp* args = Nthreads keyword value ...
          Nthreads = # of OpenMP threads to associate with each MPI process
          zero or more keyword/value pairs may be appended
          keywords = *neigh*
            *neigh* value = *yes* or *no*
-             yes = threaded neighbor list build (default)
-             no = non-threaded neighbor list build
+             *yes* = threaded neighbor list build (default)
+             *no* = non-threaded neighbor list build
 
 Examples
 """"""""
diff --git a/doc/src/pair_brownian.rst b/doc/src/pair_brownian.rst
index 780a181a69..162187210d 100644
--- a/doc/src/pair_brownian.rst
+++ b/doc/src/pair_brownian.rst
@@ -36,7 +36,7 @@ Examples
 
 .. code-block:: LAMMPS
 
-   pair_style brownian 1.5 1 1 2.01 2.5 2.0 5878567 (assuming radius = 1)
+   pair_style brownian 1.5 1 1 2.01 2.5 2.0 5878567 # (assuming radius = 1)
    pair_coeff 1 1 2.05 2.8
    pair_coeff * *
 
diff --git a/doc/src/pair_coeff.rst b/doc/src/pair_coeff.rst
index 147b9177ec..83519a2051 100644
--- a/doc/src/pair_coeff.rst
+++ b/doc/src/pair_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    pair_coeff I J args
 
-* I,J = atom types (see asterisk form below)
+* I,J = numeric atom types (see asterisk form below), or type labels
 * args = coefficients for one or more pairs of atom types
 
 Examples
@@ -24,7 +24,11 @@ Examples
    pair_coeff * * 1.0 1.0
    pair_coeff * * nialhjea 1 1 2
    pair_coeff * 3 morse.table ENTRY1
-   pair_coeff 1 2 lj/cut 1.0 1.0 2.5 (for pair_style hybrid)
+   pair_coeff 1 2 lj/cut 1.0 1.0 2.5 # (for pair_style hybrid)
+
+   labelmap atom 1 C
+   labelmap atom 2 H
+   pair_coeff C H 1.0 1.0 2.5
 
 Description
 """""""""""
@@ -34,20 +38,27 @@ atom types.  The number and meaning of the coefficients depends on the
 pair style.  Pair coefficients can also be set in the data file read
 by the :doc:`read_data <read_data>` command or in a restart file.
 
-I and J can be specified in one of two ways.  Explicit numeric values
-can be used for each, as in the first example above.  I <= J is
-required.  LAMMPS sets the coefficients for the symmetric J,I
-interaction to the same values.
+I and J can be specified in one of several ways.  Explicit numeric
+values can be used for each, as in the first example above.  Or, one
+or both of the types in the I,J pair can be a type label, which is an
+alphanumeric string defined by the :doc:`labelmap <labelmap>` command
+or in a section of a data file read by the :doc:`read_data
+<read_data>` command, and which converts internally to a numeric type.
+Internally, LAMMPS will set coefficients for the symmetric J,I
+interaction to the same values as the I,J interaction.
 
-A wildcard asterisk can be used in place of or in conjunction with the
-I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the
-number of atom types, then an asterisk with no numeric values means all
-types from 1 to N.  A leading asterisk means all types from 1 to n
-(inclusive).  A trailing asterisk means all types from n to N
-(inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
+For numeric values only, a wildcard asterisk can be used in place of or
+in conjunction with the I,J arguments to set the coefficients for
+multiple pairs of atom types.  This takes the form "\*" or "\*n" or
+"n\*" or "m\*n".  If :math:`N` is the number of atom types, then an
+asterisk with no numeric values means all types from 1 to :math:`N`.  A
+leading asterisk means all types from 1 to n (inclusive).  A trailing
+asterisk means all types from n to :math:`N` (inclusive).  A middle
+asterisk means all types from m to n (inclusive).  For the asterisk
+syntax, only type pairs with I <= J are considered; if asterisks imply
+type pairs where J < I, they are ignored. Again internally, LAMMPS will
+set the coefficients for the symmetric J,I interactions to the same
+values as the I <= J interactions.
 
 Note that a pair_coeff command can override a previous setting for the
 same I,J pair.  For example, these commands set the coeffs for all I,J
@@ -63,11 +74,11 @@ same format as the arguments of the pair_coeff command in an input
 script, with the exception of the I,J type arguments.  In each line of
 the "Pair Coeffs" section of a data file, only a single type I is
 specified, which sets the coefficients for type I interacting with
-type I.  This is because the section has exactly N lines, where N =
-the number of atom types.  For this reason, the wild-card asterisk
-should also not be used as part of the I argument.  Thus in a data
-file, the line corresponding to the first example above would be listed
-as
+type I.  This is because the section has exactly :math:`N` lines, where
+:math:`N` is the number of atom types.  For this reason, the wild-card
+asterisk should also not be used as part of the I argument.  Thus in a
+data file, the line corresponding to the first example above would be
+listed as
 
 .. parsed-literal::
 
diff --git a/doc/src/pair_dipole.rst b/doc/src/pair_dipole.rst
index 372ea26794..50e1a1b023 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_dpd_ext.rst b/doc/src/pair_dpd_ext.rst
index 88395f1c73..54d1e4bca3 100644
--- a/doc/src/pair_dpd_ext.rst
+++ b/doc/src/pair_dpd_ext.rst
@@ -80,8 +80,8 @@ the corresponding cutoff, :math:`w_{\alpha} ( r ) = ( 1 - r / \bar{r}_c
 )^{s_{\alpha}}`, :math:`\alpha \equiv ( \parallel, \perp )`, are weight
 functions with coefficients :math:`s_\alpha` that vary between 0 and 1,
 :math:`\bar{r}_c` is the corresponding cutoff, :math:`\mathbf{I}` is the
-unit matrix, :math:`\sigma_{\alpha} = \sqrt{2 k T \gamma_{\alpha}}`,
-where :math:`k` is the Boltzmann constant and :math:`T` is the
+unit matrix, :math:`\sigma_{\alpha} = \sqrt{2 k_B T \gamma_{\alpha}}`,
+where :math:`k_B` is the Boltzmann constant and :math:`T` is the
 temperature in the pair\_style command.
 
 For the style *dpd/ext/tstat*, the force on atom I due to atom J is
@@ -121,7 +121,7 @@ as in the examples above:
 
 The last coefficient is optional. If not specified, the global DPD
 cutoff is used. Note that :math:`\sigma`'s are set equal to
-:math:`\sqrt{2 k T \gamma}`, where :math:`T` is the temperature set by
+:math:`\sqrt{2 k_B T \gamma}`, where :math:`T` is the temperature set by
 the :doc:`pair_style <pair_style>` command so it does not need to be
 specified.
 
diff --git a/doc/src/pair_harmonic_cut.rst b/doc/src/pair_harmonic_cut.rst
index ab719ee3d6..6b28db5fda 100644
--- a/doc/src/pair_harmonic_cut.rst
+++ b/doc/src/pair_harmonic_cut.rst
@@ -33,7 +33,8 @@ Style *harmonic/cut* computes pairwise repulsive-only harmonic interactions with
 
    E = k (r_c - r)^2  \qquad r < r_c
 
-:math:`r_c` is the cutoff.
+where :math:`r_c` is the cutoff.  Note that the usual 1/2 factor is
+included in :math:`k`.
 
 The following coefficients must be defined for each pair of atoms
 types via the :doc:`pair_coeff <pair_coeff>` command as in the examples
@@ -41,7 +42,7 @@ above, or in the data file or restart files read by the
 :doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
 commands:
 
-* :math:`k` (energy units)
+* :math:`k` (energy/distance^2 units)
 * :math:`r_c` (distance units)
 
 ----------
diff --git a/doc/src/pair_meam.rst b/doc/src/pair_meam.rst
index eac8449b21..987ff3a671 100644
--- a/doc/src/pair_meam.rst
+++ b/doc/src/pair_meam.rst
@@ -238,6 +238,7 @@ The recognized keywords for the parameter file are as follows:
                    lin = linear structure (180 degree angle)
                    zig = zigzag structure with a uniform angle
                    tri = H2O-like structure that has an angle
+                   sc  = simple cubic
    nn2(I,J)    = turn on second-nearest neighbor MEAM formulation for
                  I-J pair (see for example :ref:`(Lee) <Lee>`).
                    0 = second-nearest neighbor formulation off
diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst
index 8779759618..4833ea6eb8 100644
--- a/doc/src/pair_mesocnt.rst
+++ b/doc/src/pair_mesocnt.rst
@@ -1,68 +1,153 @@
 .. index:: pair_style mesocnt
+.. index:: pair_style mesocnt/viscous
 
 pair_style mesocnt command
 ==========================
 
+pair_style mesocnt/viscous command
+==================================
+
 Syntax
 """"""
 
 .. code-block:: LAMMPS
 
-   pair_style mesocnt
+   pair_style style neigh_cutoff mode neigh_mode
+
+* style = *mesocnt* or *mesocnt/viscous*
+* neigh_cutoff = neighbor list cutoff (distance units)
+* mode = *chain* or *segment* (optional)
+* neigh_mode = *id* or *topology* (optional)
 
 Examples
 """"""""
 
 .. code-block:: LAMMPS
 
-   pair_style mesocnt
-   pair_coeff * * 10_10.cnt
+   pair_style mesocnt 30.0
+   pair_coeff * * C_10_10.mesocnt 2
+
+   pair_style mesocnt/viscous 60.0 chain topology
+   pair_coeff * * C_10_10.mesocnt 0.001 20.0 0.2 2 4
 
 Description
 """""""""""
 
-Style *mesocnt* implements a mesoscopic potential
-for the interaction of carbon nanotubes (CNTs). In this potential,
-CNTs are modelled as chains of cylindrical segments in which
-each infinitesimal surface element interacts with all other
-CNT surface elements with the Lennard-Jones (LJ) term adopted from
-the :doc:`airebo <pair_airebo>` style. The interaction energy
-is then computed by integrating over the surfaces of all interacting
-CNTs.
+Style *mesocnt* implements a mesoscopic potential for the interaction
+of carbon nanotubes (CNTs), or other quasi-1D objects such as other
+kinds of nanotubes or nanowires. In this potential, CNTs are modelled
+as chains of cylindrical segments in which each infinitesimal surface
+element interacts with all other CNT surface elements with the
+Lennard-Jones (LJ) term adopted from the :doc:`airebo <pair_airebo>`
+style. The interaction energy is then computed by integrating over the
+surfaces of all interacting CNTs.
 
-The potential is based on interactions between one cylindrical
-segment and infinitely or semi-infinitely long CNTs as described
-in :ref:`(Volkov1) <Volkov1>`. Chains of segments are
-converted to these (semi-)infinite CNTs bases on an approximate
-chain approach outlined in :ref:`(Volkov2) <Volkov2>`.
-This allows to simplify the computation of the interactions
-significantly and reduces the computational times to the
-same order of magnitude as for regular bead spring models
-where beads interact with the standard :doc:`pair_lj/cut <pair_lj>`
-potential.
+In LAMMPS, cylindrical segments are represented by bonds. Each segment
+is defined by its two end points ("nodes") which correspond to atoms
+in LAMMPS. For the exact functional form of the potential and
+implementation details, the reader is referred to the original papers
+:ref:`(Volkov1) <Volkov1>` and :ref:`(Volkov2) <Volkov2>`.
 
-In LAMMPS, cylindrical segments are represented by bonds. Each
-segment is defined by its two end points ("nodes") which correspond
-to atoms in LAMMPS. For the exact functional form of the potential
-and implementation details, the reader is referred to the
-original papers :ref:`(Volkov1) <Volkov1>` and
-:ref:`(Volkov2) <Volkov2>`.
+.. versionchanged:: TBD
 
-The potential requires tabulated data provided in a single ASCII
-text file specified in the :doc:`pair_coeff <pair_coeff>` command.
-The first line of the file provides a time stamp and
-general information. The second line lists four integers giving
-the number of data points provided in the subsequent four
-data tables. The third line lists four floating point numbers:
-the CNT radius R, the LJ parameter sigma and two numerical
-parameters delta1 and delta2. These four parameters are given
-in Angstroms. This is followed by four data tables each separated
-by a single empty line. The first two tables have two columns
-and list the parameters uInfParallel and Gamma respectively.
-The last two tables have three columns giving data on a quadratic
-array and list the parameters Phi and uSemiParallel respectively.
-uInfParallel and uSemiParallel are given in eV/Angstrom, Phi is
-given in eV and Gamma is unitless.
+The potential supports two modes, *segment* and *chain*. By default,
+*chain* mode is enabled.  In *segment* mode, interactions are
+pair-wise between all neighboring segments based on a segment-segment
+approach (keyword *segment* in pair_style command).  In *chain* mode,
+interactions are calculated between each segment and infinitely or
+semi-infinitely long CNTs as described in :ref:`(Volkov1) <Volkov1>`.
+Chains of segments are converted to these (semi-)infinite CNTs bases
+on an approximate chain approach outlined in :ref:`(Volkov2)
+<Volkov2>`. Hence, interactions are calculated on a segment-chain
+basis (keyword *chain* in the pair_style command).  Using *chain* mode
+allows to simplify the computation of the interactions significantly
+and reduces the computational times to the same order of magnitude as
+for regular bead spring models where beads interact with the standard
+:doc:`pair_lj/cut <pair_lj>` potential. However, this method is only
+valid when the curvature of the CNTs in the system is small.  When
+CNTs are buckled (see :doc:`angle_mesocnt <angle_mesocnt>`), local
+curvature can be very high and the pair_style automatically switches
+to *segment* mode for interactions involving buckled CNTs.
+
+The potential further implements two different neighbor list
+construction modes. Mode *id* uses atom and mol IDs to construct
+neighbor lists while *topology* modes uses only the bond topology of
+the system. While *id* mode requires bonded atoms to have consecutive
+LAMMPS atom IDs and atoms in different CNTs to have different LAMMPS
+molecule IDs, *topology* mode has no such requirement. Using *id* mode
+is faster and is enabled by default.
+
+.. note::
+
+  Neighbor *id* mode requires all CNTs in the system to have distinct
+  LAMMPS molecule IDs and bonded atoms to have consecutive LAMMPS atom
+  IDs. If this is not possible (e.g. in simulations of CNT rings),
+  *topology* mode needs to be enabled in the pair_style command.
+
+.. versionadded:: TBD
+
+In addition to the LJ interactions described above, style
+*mesocnt/viscous* explicitly models friction between neighboring
+segments. Friction forces are a function of the relative velocity
+between a segment and its neighboring approximate chain (even in
+*segment* mode) and only act along the axes of the interacting segment
+and chain. In this potential, friction forces acting per unit length
+of a nanotube segment are modelled as a shifted logistic function:
+
+.. math::
+
+   F^{\text{FRICTION}}(v) / L = \frac{F^{\text{max}}}{1 +
+   \exp(-k(v-v_0))} - \frac{F^{\text{max}}}{1 + \exp(k v_0)}
+
+----------
+
+In the pair_style command, the modes described above can be toggled
+using the *segment* or *chain* keywords.  The neighbor list cutoff
+defines the cutoff within which atoms are included in the neighbor
+list for constructing neighboring CNT chains.  This is different from
+the potential cutoff, which is directly calculated from parameters
+specified in the potential file. We recommend using a neighbor list
+cutoff of at least 3 times the maximum segment length used in the
+simulation to ensure proper neighbor chain construction.
+
+.. note::
+
+   CNT ends are treated differently by all *mesocnt* styles. Atoms on
+   CNT ends need to be assigned different LAMMPS atom types than atoms
+   not on CNT ends.
+
+Style *mesocnt* requires tabulated data provided in a single ASCII
+text file, as well as a list of integers corresponding to all LAMMPS
+atom types representing CNT ends:
+
+* filename
+* :math:`N` CNT end atom types
+
+For example, if your LAMMPS simulation of (10, 10) nanotubes has 4
+atom types where atom types 1 and 3 are assigned to 'inner' nodes and
+atom types 2 and 4 are assigned to CNT end nodes, the pair_coeff
+command would be:
+
+.. code-block:: LAMMPS
+
+   pair_coeff * * C_10_10.mesocnt 2 4
+
+Likewise, style *mesocnt/viscous* also requires the same information
+as style *mesocnt*, with the addition of 3 parameters for the viscous
+friction forces as listed above:
+
+* filename
+* :math:`F^{\text{max}}`
+* :math:`k`
+* :math:`v_0`
+* :math:`N` CNT end atom types
+
+Using the same example system as with style *mesocnt* with the
+addition of friction, the pair_coeff command is:
+
+.. code-block:: LAMMPS
+
+   pair_coeff * * C_10_10.mesocnt 0.03 20.0 0.20 2 4
 
 Potential files for CNTs can be readily generated using the freely
 available code provided on
@@ -71,45 +156,51 @@ available code provided on
 
    https://github.com/phankl/cntpot
 
-Using the same approach, it should also be possible to
-generate potential files for other 1D systems such as
-boron nitride nanotubes.
+Using the same approach, it should also be possible to generate
+potential files for other 1D systems mentioned above.
 
 .. note::
 
-   Because of their size, *mesocnt* style potential files
-   are not bundled with LAMMPS.   When compiling LAMMPS from
-   source code, the file ``C_10_10.mesocnt`` should be downloaded
-   transparently from `https://download.lammps.org/potentials/C_10_10.mesocnt <https://download.lammps.org/potentials/C_10_10.mesocnt>`_
-   This file has as number of data points per table 1001.
-   This is sufficient for NVT simulations. For proper energy
-   conservation, we recommend using a potential file where
-   the resolution for Phi is at least 2001 data points.
+   Because of their size, *mesocnt* style potential files are not
+   bundled with LAMMPS.  When compiling LAMMPS from source code, the
+   file ``C_10_10.mesocnt`` should be downloaded separately from
+   `https://download.lammps.org/potentials/C_10_10.mesocnt
+   <https://download.lammps.org/potentials/C_10_10.mesocnt>`_
 
-.. note::
+   The first line of the potential file provides a time stamp and
+   general information. The second line lists four integers giving the
+   number of data points provided in the subsequent four data
+   tables. The third line lists four floating point numbers: the CNT
+   radius R, the LJ parameter sigma and two numerical parameters
+   delta1 and delta2. These four parameters are given in
+   Angstroms. This is followed by four data tables each separated by a
+   single empty line. The first two tables have two columns and list
+   the parameters uInfParallel and Gamma respectively.  The last two
+   tables have three columns giving data on a quadratic array and list
+   the parameters Phi and uSemiParallel respectively.  uInfParallel
+   and uSemiParallel are given in eV/Angstrom, Phi is given in eV and
+   Gamma is unitless.
 
-   The *mesocnt* style requires CNTs to be represented
-   as a chain of atoms connected by bonds. Atoms need
-   to be numbered consecutively within one chain.
-   Atoms belonging to different CNTs need to be assigned
-   different molecule IDs.
+   If a simulation produces many warnings about segment-chain
+   interactions falling outside the interpolation range, we recommend
+   generating a potential file with lower values of delta1 and delta2.
 
 ----------
 
 Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This pair style does not support mixing.
+These pair styles does not support mixing.
 
-This pair style does not support the :doc:`pair_modify <pair_modify>`
-shift, table, and tail options.
+These pair styles does not support the :doc:`pair_modify
+<pair_modify>` shift, table, and tail options.
 
-The *mesocnt* pair style do not write their information to :doc:`binary restart files <restart>`,
-since it is stored in tabulated 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 do not write their information to :doc:`binary
+restart files <restart>`, since it is stored in tabulated 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
+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.
 
@@ -118,12 +209,21 @@ This pair style can only be used via the *pair* keyword of the
 Restrictions
 """"""""""""
 
-This style is part of the MESONT package.  It is only
-enabled if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+These styles are part of the MESONT package.  They are only enabled if
+LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
 
-This pair potential requires the :doc:`newton <newton>` setting to be
+These pair styles require the :doc:`newton <newton>` setting to be
 "on" for pair interactions.
 
+These pair styles require all 3 :doc:`special_bonds lj
+<special_bonds>` settings to be non-zero for proper neighbor list
+construction.
+
+Pair style *mesocnt/viscous* requires you to use the :doc:`comm_modify
+vel yes <comm_modify>` command so that velocities are stored by ghost
+atoms.
+
 Related commands
 """"""""""""""""
 
@@ -132,7 +232,7 @@ Related commands
 Default
 """""""
 
-none
+mode = chain, neigh_mode = id
 
 ----------
 
diff --git a/doc/src/pair_rann.rst b/doc/src/pair_rann.rst
index a9ad5d9236..5bfac561ba 100644
--- a/doc/src/pair_rann.rst
+++ b/doc/src/pair_rann.rst
@@ -17,8 +17,8 @@ Examples
 .. code-block:: LAMMPS
 
     pair_style rann
-    pair_coeff ** Mg.rann Mg
-    pair_coeff ** MgAlalloy.rann Mg Mg Al Mg
+    pair_coeff * * Mg.rann Mg
+    pair_coeff * * MgAlalloy.rann Mg Mg Al Mg
 
 Description
 """""""""""
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_style.rst b/doc/src/pair_style.rst
index bb54b2a796..bd047c687f 100644
--- a/doc/src/pair_style.rst
+++ b/doc/src/pair_style.rst
@@ -81,12 +81,12 @@ only the global settings in that command are reset.  Any previous
 doc:`pair_coeff <pair_coeff>` and :doc:`pair_modify <pair_modify>`
 command settings are preserved.  The only exception is that if the
 global cutoff in the pair_style command is changed, it will override
-the corresponding cutoff in any of the previous doc:`pair_modify
+the corresponding cutoff in any of the previous :doc:`pair_modify
 <pair_coeff>` commands.
 
 Two pair styles which do not follow this rule are the pair_style
 *table* and *hybrid* commands.  A new pair_style command for these
-styles will wipe out all previously specified doc:`pair_coeff
+styles will wipe out all previously specified :doc:`pair_coeff
 <pair_coeff>` and :doc:`pair_modify <pair_modify>` settings, including
 for the sub-styles of the *hybrid* command.
 
@@ -278,7 +278,8 @@ accelerated styles exist.
 * :doc:`meam <pair_meam>` - modified embedded atom method (MEAM) in C
 * :doc:`meam/spline <pair_meam_spline>` - splined version of MEAM
 * :doc:`meam/sw/spline <pair_meam_sw_spline>` - splined version of MEAM with a Stillinger-Weber term
-* :doc:`mesocnt <pair_mesocnt>` - mesoscale model for (carbon) nanotubes
+* :doc:`mesocnt <pair_mesocnt>` - mesoscopic vdW potential for (carbon) nanotubes
+* :doc:`mesocnt/viscous <pair_mesocnt>` - mesoscopic vdW potential for (carbon) nanotubes with friction
 * :doc:`mgpt <pair_mgpt>` - simplified model generalized pseudopotential theory (MGPT) potential
 * :doc:`mesont/tpm <pair_mesont_tpm>` - nanotubes mesoscopic force field
 * :doc:`mie/cut <pair_mie>` - Mie potential
diff --git a/doc/src/pair_sw.rst b/doc/src/pair_sw.rst
index c456b2f422..438eabc711 100644
--- a/doc/src/pair_sw.rst
+++ b/doc/src/pair_sw.rst
@@ -75,6 +75,8 @@ 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
diff --git a/doc/src/pair_sw_angle_table.rst b/doc/src/pair_sw_angle_table.rst
index 65e73d4445..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
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_ufm.rst b/doc/src/pair_ufm.rst
index 22438d559b..5de0b91ee7 100644
--- a/doc/src/pair_ufm.rst
+++ b/doc/src/pair_ufm.rst
@@ -43,7 +43,7 @@ Style *ufm* computes pairwise interactions using the Uhlenbeck-Ford model (UFM)
 
 where :math:`r_c` is the cutoff, :math:`\sigma` is a distance-scale and
 :math:`\epsilon` is an energy-scale, i.e., a product of Boltzmann constant
-:math:`k_B`, temperature *T* and the Uhlenbeck-Ford p-parameter which
+:math:`k_B`, temperature :math:`T` and the Uhlenbeck-Ford p-parameter which
 is responsible
 to control the softness of the interactions :ref:`(Paula Leite2017) <PL1>`.
 This model is useful as a reference system for fluid-phase free-energy calculations :ref:`(Paula Leite2016) <PL2>`.
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/pair_zbl.rst b/doc/src/pair_zbl.rst
index bbf9f6bc29..6c698b23d2 100644
--- a/doc/src/pair_zbl.rst
+++ b/doc/src/pair_zbl.rst
@@ -140,4 +140,4 @@ none
 .. _Ziegler:
 
 **(Ziegler)** J.F. Ziegler, J. P. Biersack and U. Littmark, "The
-Stopping and Range of Ions in Matter," Volume 1, Pergamon, 1985.
+Stopping and Range of Ions in Matter", Volume 1, Pergamon, 1985.
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index 853d86785e..858029caae 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -164,6 +164,12 @@ other types already exist.  All five offset values must be specified,
 but individual values will be ignored if the data file does not use
 that attribute (e.g. no bonds).
 
+.. note::
+
+   Offsets are **ignored** on lines using type labels, as the type
+   labels will determine the actual types directly depending on the
+   current :doc:`labelmap <labelmap>` settings.
+
 The *shift* keyword can be used to specify an (Sx, Sy, Sz)
 displacement applied to the coordinates of each atom.  Sz must be 0.0
 for a 2d simulation.  This is a mechanism for adding structured
@@ -227,22 +233,27 @@ The file will be read line by line, but there is a limit of 254
 characters per line and characters beyond that limit will be ignored.
 
 A data file has a header and a body.  The header appears first.  The
-first line of the header is always skipped; it typically contains a
-description of the file.  Then lines are read one at a time.  Lines
-can have a trailing comment starting with '#' that is ignored.  If the
-line is blank (only white-space after comment is deleted), it is
-skipped.  If the line contains a header keyword, the corresponding
-value(s) is read from the line.  If it does not contain a header
-keyword, the line begins the body of the file.
+first line of the header and thus of the data file is *always* skipped;
+it typically contains a description of the file or a comment from the
+software that created the file.
 
-The body of the file contains zero or more sections.  The first line
-of a section has only a keyword.  This line can have a trailing
-comment starting with '#' that is either ignored or can be used to
-check for a style match, as described below.  The next line is
-skipped.  The remaining lines of the section contain values.  The
-number of lines depends on the section keyword as described below.
-Zero or more blank lines can be used between sections.  Sections can
-appear in any order, with a few exceptions as noted below.
+Then lines are read one line at a time.  Lines can have a trailing
+comment starting with '#' that is ignored.  There *must* be at least one
+blank between any valid content and the comment. If a line is blank
+(i.e. contains only white-space after comments are deleted), it is
+skipped.  If the line contains a header keyword, the corresponding
+value(s) is/are read from the line.  A line that is *not* blank and does
+*not* contain a header keyword begins the body of the file.
+
+The body of the file contains zero or more sections.  The first line of
+a section has only a keyword.  This line can have a trailing comment
+starting with '#' that is either ignored or can be used to check for a
+style match, as described below.  There must be a blank between the
+keyword and any comment. The *next* line is *always* skipped.  The
+remaining lines of the section contain values.  The number of lines
+depends on the section keyword as described below.  Zero or more blank
+lines can be used *between* sections.  Sections can appear in any order,
+with a few exceptions as noted below.
 
 The keyword *fix* can be used one or more times.  Each usage specifies
 a fix that will be used to process a specific portion of the data
@@ -477,6 +488,7 @@ These are the section keywords for the body of the file.
 
 * *Atoms, Velocities, Masses, Ellipsoids, Lines, Triangles, Bodies* = atom-property sections
 * *Bonds, Angles, Dihedrals, Impropers* = molecular topology sections
+* *Atom Type Labels, Bond Type Labels, Angle Type Labels, Dihedral Type Labels, Improper Type Labels* = type label maps
 * *Pair Coeffs, PairIJ Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs,    Improper Coeffs* = force field sections
 * *BondBond Coeffs, BondAngle Coeffs, MiddleBondTorsion Coeffs,    EndBondTorsion Coeffs, AngleTorsion Coeffs, AngleAngleTorsion Coeffs,    BondBond13 Coeffs, AngleAngle Coeffs* = class 2 force field sections
 
@@ -503,7 +515,8 @@ section is described including the number of lines it must contain and
 rules (if any) for where it can appear in the data file.
 
 Any individual line in the various sections can have a trailing
-comment starting with "#" for annotation purposes.  E.g. in the
+comment starting with "#" for annotation purposes. There must be at least
+one blank between valid content and the comment. E.g. in the
 Atoms section:
 
 .. parsed-literal::
@@ -536,6 +549,26 @@ input script.
 
 ----------
 
+*Angle Type Labels* section:
+
+* one line per angle type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = angle type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric angle type.  These
+can be used in the Angles section in place of a numeric type, but only
+if the this section appears before the Angles section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *AngleAngle Coeffs* section:
 
 * one line per improper type
@@ -568,7 +601,7 @@ input script.
   .. parsed-literal::
 
        ID = number of angle (1-Nangles)
-       type = angle type (1-Nangletype)
+       type = angle type (1-Nangletype, or type label)
        atom1,atom2,atom3 = IDs of 1st,2nd,3rd atom in angle
 
 example:
@@ -580,8 +613,15 @@ example:
 The 3 atoms are ordered linearly within the angle.  Thus the central
 atom (around which the angle is computed) is the atom2 in the list.
 E.g. H,O,H for a water molecule.  The *Angles* section must appear
-after the *Atoms* section.  All values in this section must be
-integers (1, not 1.0).
+after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or an Angle Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -597,6 +637,26 @@ integers (1, not 1.0).
 
 ----------
 
+*Atom Type Labels* section:
+
+* one line per atom type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = numeric atom type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric atom type.  These
+can be used in the Atoms section in place of a numeric type, but only
+if the Atom Type Labels section appears before the Atoms section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *Atoms* section:
 
 * one line per atom
@@ -631,7 +691,7 @@ of analysis.
    * - edpd
      - atom-ID atom-type edpd_temp edpd_cv x y z
    * - electron
-     - atom-ID atom-type q spin eradius x y z
+     - atom-ID atom-type q espin eradius x y z
    * - ellipsoid
      - atom-ID atom-type ellipsoidflag density x y z
    * - full
@@ -663,14 +723,14 @@ of analysis.
    * - tri
      - atom-ID molecule-ID atom-type triangleflag density x y z
    * - wavepacket
-     - atom-ID atom-type charge spin eradius etag cs_re cs_im x y z
+     - atom-ID atom-type charge espin eradius etag cs_re cs_im x y z
    * - hybrid
      - atom-ID atom-type x y z sub-style1 sub-style2 ...
 
 The per-atom values have these meanings and units, listed alphabetically:
 
 * atom-ID = integer ID of atom
-* atom-type = type of atom (1-Ntype)
+* atom-type = type of atom (1-Ntype, or type label)
 * bodyflag = 1 for body particles, 0 for point particles
 * bond_nt = bond NT factor for MESONT particles (?? units)
 * buckling = buckling factor for MESONT particles (?? units)
@@ -680,11 +740,12 @@ The per-atom values have these meanings and units, listed alphabetically:
 * cv = heat capacity (need units) for SPH particles
 * density = density of particle (mass/distance\^3 or mass/distance\^2 or mass/distance units, depending on dimensionality of particle)
 * diameter = diameter of spherical atom (distance units)
-* esph = energy (need units) for SPH particles
 * edpd_temp = temperature for eDPD particles (temperature units)
 * edpd_cv = volumetric heat capacity for eDPD particles (energy/temperature/volume units)
 * ellipsoidflag = 1 for ellipsoidal particles, 0 for point particles
 * eradius = electron radius (or fixed-core radius)
+* esph = energy (need units) for SPH particles
+* espin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP)
 * etag = integer ID of electron that each wave packet belongs to
 * kradius = kernel radius for SMD particles (distance units)
 * lineflag = 1 for line segment particles, 0 for point or spherical particles
@@ -695,7 +756,6 @@ The per-atom values have these meanings and units, listed alphabetically:
 * mux,muy,muz = components of dipole moment of atom (dipole units)
 * q = charge on atom (charge units)
 * rho = density (need units) for SPH particles
-* spin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP)
 * sp = magnitude of magnetic spin of atom (Bohr magnetons)
 * spx,spy,spz = components of magnetic spin of atom (unit vector)
 * template-atom = which atom within a template molecule the atom is
@@ -722,6 +782,13 @@ not used (e.g. an atomic system with no bonds), and you don't care if
 unique atom IDs appear in dump files, then the atom-IDs can all be set
 to 0.
 
+The atom-type can be a numeric value or an alphanumeric label.  The
+latter is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or an Atom Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
+
 The molecule ID is a second identifier attached to an atom.  Normally, it
 is a number from 1 to N, identifying which molecule the atom belongs
 to.  It can be 0 if it is a non-bonded atom or if you don't care to
@@ -932,6 +999,26 @@ script.
 
 ----------
 
+*Bond Type Labels* section:
+
+* one line per bond type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = bond type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric bond type.  These can
+be used in the Bonds section in place of a numeric type, but only if
+the this section appears before the Angles section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *BondAngle Coeffs* section:
 
 * one line per angle type
@@ -976,7 +1063,7 @@ script.
   .. parsed-literal::
 
        ID = bond number (1-Nbonds)
-       type = bond type (1-Nbondtype)
+       type = bond type (1-Nbondtype, or type label)
        atom1,atom2 = IDs of 1st,2nd atom in bond
 
 * example:
@@ -985,8 +1072,15 @@ script.
 
        12 3 17 29
 
-The *Bonds* section must appear after the *Atoms* section.  All values
-in this section must be integers (1, not 1.0).
+The *Bonds* section must appear after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or a Bond Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -1014,6 +1108,26 @@ Coefficients can also be set via the
 
 ----------
 
+*Dihedral Type Labels* section:
+
+* one line per dihedral type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = dihedral type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric dihedral type.  These
+can be used in the Dihedrals section in place of a numeric type, but
+only if the this section appears before the Dihedrals section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *Dihedrals* section:
 
 * one line per dihedral
@@ -1022,7 +1136,7 @@ Coefficients can also be set via the
   .. parsed-literal::
 
        ID = number of dihedral (1-Ndihedrals)
-       type = dihedral type (1-Ndihedraltype)
+       type = dihedral type (1-Ndihedraltype, or type label)
        atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atom in dihedral
 
 * example:
@@ -1032,8 +1146,15 @@ Coefficients can also be set via the
        12 4 17 29 30 21
 
 The 4 atoms are ordered linearly within the dihedral.  The *Dihedrals*
-section must appear after the *Atoms* section.  All values in this
-section must be integers (1, not 1.0).
+section must appear after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or a Dihedral Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -1115,6 +1236,26 @@ Coefficients can also be set via the
 
 ----------
 
+*Improper Type Labels* section:
+
+* one line per improper type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = improper type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric improper type.  These
+can be used in the Impropers section in place of a numeric type, but
+only if the this section appears before the Impropers section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *Impropers* section:
 
 * one line per improper
@@ -1123,7 +1264,7 @@ Coefficients can also be set via the
   .. parsed-literal::
 
        ID = number of improper (1-Nimpropers)
-       type = improper type (1-Nimpropertype)
+       type = improper type (1-Nimpropertype, or type label)
        atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atom in improper
 
 * example:
@@ -1133,11 +1274,19 @@ Coefficients can also be set via the
        12 3 17 29 13 100
 
 The ordering of the 4 atoms determines the definition of the improper
-angle used in the formula for each :doc:`improper style <improper_style>`.  See the doc pages for individual styles
-for details.
+angle used in the formula for each :doc:`improper style
+<improper_style>`.  See the doc pages for individual styles for
+details.
 
-The *Impropers* section must appear after the *Atoms* section.  All
-values in this section must be integers (1, not 1.0).
+The *Impropers* section must appear after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or a Improper Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -1181,7 +1330,7 @@ The *Lines* section must appear after the *Atoms* section.
 
   .. parsed-literal::
 
-       ID = atom type (1-N)
+       ID = atom type (1-N or atom type label)
        mass = mass value
 
 * example:
@@ -1195,6 +1344,13 @@ This defines the mass of each atom type.  This can also be set via the
 used for atom styles that define a mass for individual atoms -
 e.g. :doc:`atom_style sphere <atom_style>`.
 
+Using type labels instead of atom type numbers is only allowed if the
+type label has been defined by the :doc:`labelmap <labelmap>` command or
+a Atom Type Labels section earlier in the data file.  See the
+:doc:`Howto type labels <Howto_type_labels>` doc page for the allowed
+syntax of type labels and a general discussion of how type labels can be
+used.
+
 ----------
 
 *MiddleBondTorsion Coeffs* section:
@@ -1363,11 +1519,14 @@ To read gzipped data files, you must compile LAMMPS with the
 -DLAMMPS_GZIP option.  See the :doc:`Build settings <Build_settings>`
 doc page for details.
 
+Label maps are currently not supported when using the KOKKOS package.
+
 Related commands
 """"""""""""""""
 
 :doc:`read_dump <read_dump>`, :doc:`read_restart <read_restart>`,
-:doc:`create_atoms <create_atoms>`, :doc:`write_data <write_data>`
+:doc:`create_atoms <create_atoms>`, :doc:`write_data <write_data>`,
+:doc:`labelmap <labelmap>`
 
 Default
 """""""
diff --git a/doc/src/restart.rst b/doc/src/restart.rst
index 1a746a280d..5de2d3d75c 100644
--- a/doc/src/restart.rst
+++ b/doc/src/restart.rst
@@ -12,7 +12,7 @@ Syntax
    restart N root keyword value ...
    restart N file1 file2 keyword value ...
 
-* N = write a restart file every this many timesteps
+* N = write a restart file on timesteps which are multiples of N
 * N can be a variable (see below)
 * root = filename to which timestep # is appended
 * file1,file2 = two full filenames, toggle between them when writing file
@@ -42,13 +42,14 @@ Description
 """""""""""
 
 Write out a binary restart file with the current state of the
-simulation every so many timesteps, in either or both of two modes, as
-a run proceeds.  A value of 0 means do not write out any restart
-files.  The two modes are as follows.  If one filename is specified, a
-series of filenames will be created which include the timestep in the
-filename.  If two filenames are specified, only 2 restart files will
-be created, with those names.  LAMMPS will toggle between the 2 names
-as it writes successive restart files.
+simulation on timesteps which are a multiple of N.  A value of N = 0
+means do not write out any restart files, which is the default.
+Restart files are written in one (or both) of two modes as a run
+proceeds.  If one filename is specified, a series of filenames will be
+created which include the timestep in the filename.  If two filenames
+are specified, only 2 restart files will be created, with those names.
+LAMMPS will toggle between the 2 names as it writes successive restart
+files.
 
 Note that you can specify the restart command twice, once with a
 single filename and once with two filenames.  This would allow you,
diff --git a/doc/src/set.rst b/doc/src/set.rst
index cc1d2766e3..3d970d7044 100644
--- a/doc/src/set.rst
+++ b/doc/src/set.rst
@@ -14,11 +14,12 @@ Syntax
 * ID = atom ID range or type range or mol ID range or group ID or region ID
 * one or more keyword/value pairs may be appended
 * keyword = *type* or *type/fraction* or *type/ratio* or *type/subset*
-  or *mol* or *x* or *y* or *z* or *charge* or *dipole* or
-  *dipole/random* or *quat* or *spin* or *spin/random* or
-  *quat* or *quat/random* or *diameter* or *shape* or
-  *length* or *tri* or *theta* or *theta/random* or *angmom* or
-  *omega* or *mass* or *density* or *density/disc* or
+  or *mol* or *x* or *y* or *z* or *vx* or *vy* or *vz* or *charge* or
+  *dipole* or *dipole/random* or *quat* or *spin/atom* or *spin/atom/random* or
+  *spin/electron* or *radius/electron* or
+  *quat* or *quat/random* or *diameter* or *shape* or *length* or *tri* or
+  *theta* or *theta/random* or *angmom* or *omega* or
+  *mass* or *density* or *density/disc* or
   *volume* or *image* or *bond* or *angle* or *dihedral* or
   *improper* or *sph/e* or *sph/cv* or *sph/rho* or
   *smd/contact/radius* or *smd/mass/density* or *dpd/theta* or
@@ -55,13 +56,17 @@ Syntax
        *dipole/random* value = seed Dlen
          seed = random # seed (positive integer) for dipole moment orientations
          Dlen = magnitude of dipole moment (dipole units)
-       *spin* values = g x y z
+       *spin/atom* values = g x y z
          g = magnitude of magnetic spin vector (in Bohr magneton's unit)
          x,y,z = orientation of magnetic spin vector
          any of x,y,z can be an atom-style variable (see below)
-       *spin/random* value = seed Dlen
+       *spin/atom/random* value = seed Dlen
          seed = random # seed (positive integer) for magnetic spin orientations
          Dlen = magnitude of magnetic spin vector (in Bohr magneton's unit)
+       *radius/electron* values = eradius
+         eradius = electron radius (or fixed-core radius) (distance units)
+       *spin/electron* value = espin
+         espin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP)
        *quat* values = a b c theta
          a,b,c = unit vector to rotate particle around via right-hand rule
          theta = rotation angle (degrees)
@@ -277,14 +282,28 @@ the orientation of a particular atom is the same, regardless of how
 many processors are being used.  This keyword does not allow use of an
 atom-style variable.
 
-Keyword *spin* uses the specified g value to set the magnitude of the
+.. versionchanged:: TBD
+
+Keyword *spin/atom* uses the specified g value to set the magnitude of the
 magnetic spin vectors, and the x,y,z values as components of a vector
 to set as the orientation of the magnetic spin vectors of the selected
-atoms.
+atoms.  This keyword was previously called *spin*.
 
-Keyword *spin/random* randomizes the orientation of the magnetic spin
+.. versionchanged:: TBD
+
+Keyword *spin/atom/random* randomizes the orientation of the magnetic spin
 vectors for the selected atoms and sets the magnitude of each to the
-specified *Dlen* value.
+specified *Dlen* value.  This keyword was previously called *spin/random*.
+
+.. versionadded:: TBD
+
+Keyword *radius/electron* uses the specified value to set the radius of
+electrons or fixed cores.
+
+.. versionadded:: TBD
+
+Keyword *spin/electron* sets the spin of an electron (+/- 1) or indicates
+nuclei (=0), fixed-cores (=2), or pseudo-cores (= 3).
 
 Keyword *quat* uses the specified values to create a quaternion
 (4-vector) that represents the orientation of the selected atoms.  The
diff --git a/doc/src/thermo_modify.rst b/doc/src/thermo_modify.rst
index 225dafdc33..2600b337bc 100644
--- a/doc/src/thermo_modify.rst
+++ b/doc/src/thermo_modify.rst
@@ -11,7 +11,7 @@ Syntax
    thermo_modify keyword value ...
 
 * one or more keyword/value pairs may be listed
-* keyword = *lost* or *lost/bond* or *warn* or *norm* or *flush* or *line* or *format* or *temp* or *press*
+* keyword = *lost* or *lost/bond* or *warn* or *norm* or *flush* or *line* or *colname* or *format* or *temp* or *press*
 
   .. parsed-literal::
 
@@ -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 d5c05a205e..969c3f1fe2 100644
--- a/doc/src/variable.rst
+++ b/doc/src/variable.rst
@@ -66,7 +66,7 @@ Syntax
                            bound(group,dir,region), gyration(group,region), ke(group,reigon),
                            angmom(group,dim,region), torque(group,dim,region),
                            inertia(group,dimdim,region), omega(group,dim,region)
-         special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), extract_setting(name)
+         special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label)
          feature functions = is_active(category,feature), is_available(category,feature), is_defined(category,id)
          atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]
          atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q
@@ -505,7 +505,7 @@ references, and references to other variables.
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
 | Region functions   | count(ID,IDR), mass(ID,IDR), charge(ID,IDR),      xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR),      bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR),      angmom(ID,dim,IDR), torque(ID,dim,IDR),      inertia(ID,dimdim,IDR), omega(ID,dim,IDR)                                                                                                    |
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
-| Special functions  | sum(x), min(x), max(x), ave(x), trap(x),      slope(x), gmask(x), rmask(x), grmask(x,y), next(x)                                                                                                                                                                                                                                                          |
+| Special functions  | sum(x), min(x), max(x), ave(x), trap(x),      slope(x), gmask(x), rmask(x), grmask(x,y), next(x),  label2type(kind,label)                                                                                                                                                                                                                                 |
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
 | Atom values        | id[i], mass[i], type[i], mol[i], x[i], y[i], z[i],              vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]                                                                                                                                                                                                                                            |
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
@@ -939,6 +939,20 @@ The is_file(name) function is a test whether *name* is a (readable) file
 and returns 1 in this case, otherwise it returns 0.  For that *name*
 is taken as a literal string and must not have any blanks in it.
 
+The is_os(name) function is a test whether *name* is part of the OS
+information that LAMMPS collects and provides in the
+:cpp:func:`platform::os_info() <LAMMPS_NS::platform::os_info>` function.
+The argument *name* is interpreted as a regular expression as documented
+for the :cpp:func:`utils::strmatch() <LAMMPS_NS::utils::strmatch>`
+function. This allows to adapt LAMMPS inputs to the OS it runs on:
+
+.. code-block:: LAMMPS
+
+   if $(is_os(^Windows)) then &
+     "shell copy ${input_dir}\some_file.txt ." &
+   else &
+     "shell cp ${input_dir}/some_file.txt ."
+
 The extract_setting(name) function enables access to basic settings for
 the LAMMPS executable and the running simulation via calling the
 :cpp:func:`lammps_extract_setting` library function.  For example, the
@@ -948,6 +962,12 @@ types, bond types and so on. For the full list of available keywords
 *name* and their meaning, see the documentation for extract_setting()
 via the link in this paragraph.
 
+The label2type() function converts type labels into numeric types, using label
+maps created by the :doc:`labelmap <labelmap>` or :doc:`read_data <read_data>`
+commands.  The first argument is the label map kind (atom, bond, angle,
+dihedral, or improper) and the second argument is the label.  The function
+returns the corresponding numeric type.
+
 ----------
 
 Feature Functions
@@ -1002,7 +1022,7 @@ step
 
 .. code-block:: LAMMPS
 
-   timestep $(2.0*(1.0+2.0*is_active(pair,respa))
+   timestep $(2.0*(1.0+2.0*is_active(pair,respa)))
    if $(is_active(pair,respa)) then "run_style respa 4 3 2 2  improper 1 inner 2 5.5 7.0 outer 3 kspace 4" else "run_style respa 3 3 2  improper 1 pair 2 kspace 3"
 
 The *is_available(category,name)* function allows to query whether
diff --git a/doc/src/write_data.rst b/doc/src/write_data.rst
index e14d1b7f4c..c598ebe481 100644
--- a/doc/src/write_data.rst
+++ b/doc/src/write_data.rst
@@ -12,12 +12,14 @@ Syntax
 
 * file = name of data file to write out
 * zero or more keyword/value pairs may be appended
-* keyword = *pair* or *nocoeff*
+* keyword = *pair* or *nocoeff* or *nofix* or *nolabelmap*
 
   .. parsed-literal::
 
        *nocoeff* = do not write out force field info
        *nofix* = do not write out extra sections read by fixes
+       *nolabelmap* = do not write out type labels
+       *types* value = *numeric* or *labels*
        *pair* value = *ii* or *ij*
          *ii* = write one line of pair coefficient info per atom type
          *ij* = write one line of pair coefficient info per IJ atom type pair
@@ -94,16 +96,39 @@ data file is read.
 
 ----------
 
-The *nocoeff* keyword requests that no force field parameters should
-be written to the data file. This can be very helpful, if one wants
-to make significant changes to the force field or if the parameters
-are read in separately anyway, e.g. from an include file.
+Use of the *nocoeff* keyword means no force field parameters are
+written to the data file. This can be helpful, for example, if you
+want to make significant changes to the force field or if the force
+field parameters are read in separately, e.g. from an include file.
 
-The *nofix* keyword requests that no extra sections read by fixes
-should be written to the data file (see the *fix* option of the
-:doc:`read_data <read_data>` command for details). For example, this
-option excludes sections for user-created per-atom properties
-from :doc:`fix property/atom <fix_property_atom>`.
+Use of the *nofix* keyword means no extra sections read by fixes are
+written to the data file (see the *fix* option of the :doc:`read_data
+<read_data>` command for details). For example, this option excludes
+sections for user-created per-atom properties from :doc:`fix
+property/atom <fix_property_atom>`.
+
+The *nolabelmap* and *types* keywords refer to type labels that may be
+defined for numeric atom types, bond types, angle types, etc.  The
+label map can be defined in two ways, either by the :doc:`labelmap
+<labelmap>` command or in data files read by the :doc:`read_data
+<read_data>` command which have sections for Atom Type Labels, Bond
+Type Labels, Angle Type Labels, etc.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
+
+Use of the *nolabelmap* keyword means that even if type labels exist
+for a given type-kind (Atoms, Bonds, Angles, etc.), type labels are
+not written to the data file.  By default, they are written if they
+exist.  A type label must be defined for every numeric type (within a
+given type-kind) to be written to the data file.
+
+The *types* keyword determines how atom types, bond types, angle
+types, etc are written into these data file sections: Atoms, Bonds,
+Angles, etc.  The default is the *numeric* setting, even if type label
+maps exist.  If the *labels* setting is used, type labels will be
+written to the data file, if the corresponding label map exists.  Note
+that when using *types labels*, the *nolabelmap* keyword cannot be
+used.
 
 The *pair* keyword lets you specify in what format the pair
 coefficient information is written into the data file.  If the value
@@ -144,4 +169,4 @@ Related commands
 Default
 """""""
 
-The option defaults are pair = ii.
+The option defaults are pair = ii and types_style = numeric.
diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py
index 6e611f9f74..116cdb7388 100644
--- a/doc/utils/sphinx-config/LAMMPSLexer.py
+++ b/doc/utils/sphinx-config/LAMMPSLexer.py
@@ -6,7 +6,7 @@ LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "atom_style",
 "clear", "comm_modify", "comm_style",
 "compute_modify", "create_atoms", "create_bonds", "create_box", "delete_atoms",
 "delete_bonds", "dielectric", "dihedral_coeff", "dihedral_style", "dimension",
-"displace_atoms", "dump_modify", "dynamical_matrix", "echo",
+"displace_atoms", "dump_modify", "dynamical_matrix", "echo", "elif", "else",
 "fix_modify", "group2ndx", "hyper", "if", "improper_coeff",
 "improper_style", "include", "info", "jump", "kim",
 "kspace_modify", "kspace_style", "label", "lattice",
@@ -16,8 +16,8 @@ LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "atom_style",
 "partition", "prd", "print", "processors", "python", "quit", "read_data",
 "read_dump", "read_restart", "replicate", "rerun", "reset_ids",
 "reset_timestep", "restart", "run", "run_style", "server", "set", "shell",
-"special_bonds", "suffix", "tad", "temper", "temper/grem", "temper/npt",
-"thermo", "thermo_modify", "thermo_style", "then", "third_order", "timer", "timestep",
+"special_bonds", "suffix", "tad", "temper", "temper/grem", "temper/npt", "then",
+"thermo", "thermo_modify", "thermo_style", "third_order", "timer", "timestep",
 "units", "velocity", "write_coeff",
 "write_data", "write_restart")
 
diff --git a/doc/utils/sphinx-config/_static/css/lammps.css b/doc/utils/sphinx-config/_static/css/lammps.css
index 900054eeeb..cbf08c3da1 100644
--- a/doc/utils/sphinx-config/_static/css/lammps.css
+++ b/doc/utils/sphinx-config/_static/css/lammps.css
@@ -39,6 +39,18 @@ hr {
      display: none;
 }
 
+#userdoc.toctree-wrapper.compound p {
+     display: none;
+}
+
+#progdoc.toctree-wrapper.compound p {
+     display: none;
+}
+
+#reference.toctree-wrapper.compound p {
+     display: none;
+}
+
 .ui.tabular.menu .item {
     padding-right: 1em;
     padding-left: 1em;
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/conf.py.in b/doc/utils/sphinx-config/conf.py.in
index 6b95da5a7e..c89aa8b4ae 100644
--- a/doc/utils/sphinx-config/conf.py.in
+++ b/doc/utils/sphinx-config/conf.py.in
@@ -385,7 +385,7 @@ from sphinx.highlighting import lexers
 
 lexers['LAMMPS'] = LAMMPSLexer.LAMMPSLexer(startinline=True)
 
-sys.path.append(LAMMPS_PYTHON_DIR)
+sys.path.insert(1,LAMMPS_PYTHON_DIR)
 
 # avoid syntax highlighting in blocks that don't specify language
 highlight_language = 'none'
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 9f6edbec4c..c6c6a2de6a 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -13,6 +13,7 @@ Accelrys
 acceptor
 Acceptor
 acceptors
+accessor
 accomx
 accomy
 accomz
@@ -60,6 +61,7 @@ ajs
 akohlmey
 Aktulga
 al
+alabel
 alain
 Alain
 Alamos
@@ -256,6 +258,7 @@ Bfrac
 bgq
 Bh
 Bialke
+biaxial
 bicrystal
 Biersack
 bigbig
@@ -285,12 +288,14 @@ bitrates
 Bitzek
 Bjerrum
 Bkappa
+blabel
 Blaise
 blanchedalmond
 blocksize
 blueviolet
 bn
 bni
+bnumeric
 bo
 Bochkarev
 Bochum
@@ -302,7 +307,6 @@ Bogaerts
 Bogusz
 Bohrs
 boltz
-Boltzman
 BondAngle
 BondBond
 bondchk
@@ -748,6 +752,7 @@ dissipative
 Dissipative
 distharm
 dl
+dlabel
 dlambda
 DLAMMPS
 dll
@@ -972,6 +977,7 @@ Eshelby
 eskm
 Espanol
 esph
+espin
 estretch
 esu
 esub
@@ -1345,6 +1351,7 @@ hiID
 Hijazi
 Hilger
 Hinestrosa
+hipCUB
 hipFFT
 histo
 histogrammed
@@ -1421,6 +1428,7 @@ ijk
 ijkl
 ik
 Ikeshoji
+ilabel
 Ilie
 ilmenau
 Ilmenau
@@ -1482,6 +1490,7 @@ intra
 intralayer
 intramolecular
 ints
+inumeric
 inv
 invariants
 inversed
@@ -1620,6 +1629,7 @@ kb
 kB
 kbit
 kbits
+kbond
 kcal
 kcl
 Kd
@@ -1708,6 +1718,8 @@ Kusters
 Kutta
 Kuznetsov
 kx
+labelmap
+Labelmap
 Lachet
 Lackmann
 Ladd
@@ -1931,6 +1943,8 @@ Manolopoulos
 manpages
 manybody
 MANYBODY
+mapID
+mapIDs
 Maras
 Marchetti
 Marchi
@@ -2244,6 +2258,7 @@ nanoparticles
 nanotube
 Nanotube
 nanotubes
+nanowires
 Narulkar
 nasa
 nasr
@@ -2251,6 +2266,7 @@ natively
 Natoli
 natoms
 Natoms
+Natomtype
 Nattempt
 navajowhite
 Navier
@@ -2706,6 +2722,7 @@ polydispersity
 polyelectrolyte
 polyhedra
 Polym
+polymorph
 polymorphism
 Ponder
 popen
@@ -3463,6 +3480,7 @@ tmin
 Tmin
 tmp
 tN
+tnumeric
 Tobias
 Toennies
 Tohoku
@@ -3545,6 +3563,7 @@ typeargs
 typedefs
 typeI
 typeJ
+typelabel
 typeN
 typesafe
 Tz
@@ -3638,6 +3657,7 @@ Vandenbrande
 Vanduyfhuys
 varargs
 varavg
+variational
 Varshalovich
 Varshney
 vashishta
diff --git a/examples/COUPLE/fortran2/LAMMPS.F90 b/examples/COUPLE/fortran2/LAMMPS.F90
index 251b56f48f..86e5a4ba2d 100644
--- a/examples/COUPLE/fortran2/LAMMPS.F90
+++ b/examples/COUPLE/fortran2/LAMMPS.F90
@@ -1105,7 +1105,7 @@ contains !! Wrapper functions local to this module {{{1
       C_xy = xy
       C_xz = xz
       C_yz = yz
-      call lammps_actual_reset_box (ptr, C_boxlo, C_boxhi, C_xy, C_xz, C_yz)
+      call lammps_actual_reset_box (ptr, C_boxlo, C_boxhi, C_xy, C_yz, C_xz)
    end subroutine lammps_reset_box
 
 ! lammps_gather_atoms {{{2
diff --git a/examples/COUPLE/fortran2/README b/examples/COUPLE/fortran2/README
index 0a7b862d86..3f88d60750 100644
--- a/examples/COUPLE/fortran2/README
+++ b/examples/COUPLE/fortran2/README
@@ -40,7 +40,7 @@ the dynamically-linkable library (liblammps_fortran.so).
  (2) Copy said library to your Fortran program's source directory or replace
      ${LAMMPS_LIB} with its full path in the instructions below.
  (3) Compile (but don't link!) LAMMPS.F90.  Example:
-        mpif90 -c LAMMPS.f90
+        mpifort -c LAMMPS.f90
      OR
         gfortran -c LAMMPS.F90
      NOTE:  you may get a warning such as,
@@ -72,8 +72,8 @@ the dynamically-linkable library (liblammps_fortran.so).
      were part of the usual LAMMPS library interface (if you have the module
      file visible to the compiler, that is).
  (6) Compile (but don't link) your Fortran program.  Example:
-        mpif90 -c myfreeformatfile.f90
-        mpif90 -c myfixedformatfile.f
+        mpifort -c myfreeformatfile.f90
+        mpifort -c myfixedformatfile.f
      OR
         gfortran -c myfreeformatfile.f90
         gfortran -c myfixedformatfile.f
@@ -83,12 +83,12 @@ the dynamically-linkable library (liblammps_fortran.so).
      IMPORTANT:  If the Fortran module from part (3) is not in the current
      directory or in one searched by the compiler for module files, you will
      need to include that location via the -I flag to the compiler, like so:
-        mpif90 -I${LAMMPS_SRC}/examples/COUPLE/fortran2 -c myfreeformatfile.f90
+        mpifort -I${LAMMPS_SRC}/examples/COUPLE/fortran2 -c myfreeformatfile.f90
 
  (7) Link everything together, including any libraries needed by LAMMPS (such
      as the C++ standard library, the C math library, the JPEG library, fftw,
      etc.)  For example,
-        mpif90 LAMMPS.o LAMMPS-wrapper.o ${my_object_files} \
+        mpifort LAMMPS.o LAMMPS-wrapper.o ${my_object_files} \
             ${LAMMPS_LIB} -lmpi_cxx -lstdc++ -lm
      OR
         gfortran LAMMPS.o LAMMPS-wrapper.o ${my_object_files} \
@@ -105,17 +105,17 @@ You should now have a working executable.
  (1) Compile LAMMPS as a dynamic library
      (make makeshlib && make -f Makefile.shlib [targetname]).
  (2) Compile, but don't link, LAMMPS.F90 using the -fPIC flag, such as
-        mpif90 -fPIC -c LAMMPS.f90
+        mpifort -fPIC -c LAMMPS.f90
  (3) Compile, but don't link, LAMMPS-wrapper.cpp in the same manner, e.g.
         mpicxx -fPIC -c LAMMPS-wrapper.cpp
  (4) Make the dynamic library, like so:
-        mpif90 -fPIC -shared -o liblammps_fortran.so LAMMPS.o LAMMPS-wrapper.o
+        mpifort -fPIC -shared -o liblammps_fortran.so LAMMPS.o LAMMPS-wrapper.o
  (5) Compile your program, such as,
-        mpif90 -I${LAMMPS_SRC}/examples/COUPLE/fortran2 -c myfreeformatfile.f90
+        mpifort -I${LAMMPS_SRC}/examples/COUPLE/fortran2 -c myfreeformatfile.f90
      where ${LAMMPS_SRC}/examples/COUPLE/fortran2 contains the .mod file from
      step (3)
  (6) Link everything together, such as
-        mpif90 ${my_object_files} -L${LAMMPS_SRC} \
+        mpifort ${my_object_files} -L${LAMMPS_SRC} \
             -L${LAMMPS_SRC}/examples/COUPLE/fortran2 -llammps_fortran \
             -llammps_openmpi -lmpi_cxx -lstdc++ -lm
 
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/dielectric/data.confined b/examples/PACKAGES/dielectric/data.confined
index 8145c829d1..a9bd906bce 100644
--- a/examples/PACKAGES/dielectric/data.confined
+++ b/examples/PACKAGES/dielectric/data.confined
@@ -13,7 +13,7 @@ Masses
 2 1
 3 1
 
-Atoms # dielectric: id mol type q x y z normx normy normz area_per_patch ed em epsilon curvature
+Atoms # dielectric : id mol type q x y z normx normy normz area_per_patch ed em epsilon curvature
 
 1 0 1 0 0 0 9.99798  0 0 1 0.866 8 6 6 0
 2 0 1 0 0.500101 0.866201 9.99798  0 0 1 0.866 8 6 6 0
diff --git a/examples/PACKAGES/mesont/cnt.data b/examples/PACKAGES/mesont/cnt.data
deleted file mode 100644
index 81a02091c2..0000000000
--- a/examples/PACKAGES/mesont/cnt.data
+++ /dev/null
@@ -1,1521 +0,0 @@
-LAMMPS CNT Aerogelation Data File 
-
-		500 atoms
-		498 bonds
-		496 angles
-		0 dihedrals
-		0 impropers
-
-		1 atom types
-		1 bond types
-		1 angle types
-		0 600 xlo xhi
-		0 600 ylo yhi
-		0 60 zlo zhi
-
-Masses
-
-		1 0.00648167992749325
-
-Atoms
-
-1 1 1 0 300 50 30
-2 1 1 0 300 52 30
-3 1 1 0 300 54 30
-4 1 1 0 300 56 30
-5 1 1 0 300 58 30
-6 1 1 0 300 60 30
-7 1 1 0 300 62 30
-8 1 1 0 300 64 30
-9 1 1 0 300 66 30
-10 1 1 0 300 68 30
-11 1 1 0 300 70 30
-12 1 1 0 300 72 30
-13 1 1 0 300 74 30
-14 1 1 0 300 76 30
-15 1 1 0 300 78 30
-16 1 1 0 300 80 30
-17 1 1 0 300 82 30
-18 1 1 0 300 84 30
-19 1 1 0 300 86 30
-20 1 1 0 300 88 30
-21 1 1 0 300 90 30
-22 1 1 0 300 92 30
-23 1 1 0 300 94 30
-24 1 1 0 300 96 30
-25 1 1 0 300 98 30
-26 1 1 0 300 100 30
-27 1 1 0 300 102 30
-28 1 1 0 300 104 30
-29 1 1 0 300 106 30
-30 1 1 0 300 108 30
-31 1 1 0 300 110 30
-32 1 1 0 300 112 30
-33 1 1 0 300 114 30
-34 1 1 0 300 116 30
-35 1 1 0 300 118 30
-36 1 1 0 300 120 30
-37 1 1 0 300 122 30
-38 1 1 0 300 124 30
-39 1 1 0 300 126 30
-40 1 1 0 300 128 30
-41 1 1 0 300 130 30
-42 1 1 0 300 132 30
-43 1 1 0 300 134 30
-44 1 1 0 300 136 30
-45 1 1 0 300 138 30
-46 1 1 0 300 140 30
-47 1 1 0 300 142 30
-48 1 1 0 300 144 30
-49 1 1 0 300 146 30
-50 1 1 0 300 148 30
-51 1 1 0 300 150 30
-52 1 1 0 300 152 30
-53 1 1 0 300 154 30
-54 1 1 0 300 156 30
-55 1 1 0 300 158 30
-56 1 1 0 300 160 30
-57 1 1 0 300 162 30
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-59 1 1 0 300 166 30
-60 1 1 0 300 168 30
-61 1 1 0 300 170 30
-62 1 1 0 300 172 30
-63 1 1 0 300 174 30
-64 1 1 0 300 176 30
-65 1 1 0 300 178 30
-66 1 1 0 300 180 30
-67 1 1 0 300 182 30
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-72 1 1 0 300 192 30
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-74 1 1 0 300 196 30
-75 1 1 0 300 198 30
-76 1 1 0 300 200 30
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diff --git a/examples/PACKAGES/mesont/data.film_mesocnt b/examples/PACKAGES/mesont/data.film_mesocnt
new file mode 100644
index 0000000000..d7cf81f578
--- /dev/null
+++ b/examples/PACKAGES/mesont/data.film_mesocnt
@@ -0,0 +1,237628 @@
+LAMMPS CNT Data File
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diff --git a/examples/PACKAGES/mesont/in.cnt b/examples/PACKAGES/mesont/in.cnt
deleted file mode 100644
index 6a4c94ab93..0000000000
--- a/examples/PACKAGES/mesont/in.cnt
+++ /dev/null
@@ -1,38 +0,0 @@
-#Initialisation
-
-units             nano
-dimension         3
-boundary          p p p
-atom_style        full
-comm_modify       cutoff 11.0
-neighbor          7.80 bin
-newton            on
-
-#Read data
-
-read_data           cnt.data
-replicate 1 2 2
-
-#Force field
-
-bond_style        harmonic
-bond_coeff        1 268896.77 2.0
-
-angle_style       harmonic
-angle_coeff       1 46562.17 180.0
-
-pair_style        mesocnt
-pair_coeff      * * C_10_10.mesocnt
-
-#Output
-
-thermo          1000
-dump            xyz all xyz 1000 cnt.xyz
-
-#Simulation setup
-
-timestep        1.0e-05
-
-#Nose-Hoover thermostat
-fix             nvt all nvt temp 300 300 0.001
-run             10000
diff --git a/examples/PACKAGES/mesont/in.film_mesocnt b/examples/PACKAGES/mesont/in.film_mesocnt
new file mode 100644
index 0000000000..ae8ee68eed
--- /dev/null
+++ b/examples/PACKAGES/mesont/in.film_mesocnt
@@ -0,0 +1,46 @@
+# initialisation
+
+units             metal
+dimension         3
+boundary          p p s
+atom_style        full
+special_bonds     lj 1 1 1
+neigh_modify      every 5 delay 0 check yes
+newton            on
+
+read_data         data.film_mesocnt
+
+# force field
+
+bond_style        mesocnt
+bond_coeff        1 C 10 10 10
+
+angle_style       mesocnt
+angle_coeff       1 buckling C 10 10 10
+
+pair_style        mesocnt 40 chain
+pair_coeff        * * C_10_10.mesocnt 1
+
+# output
+
+compute         epair all pe pair
+compute         ebond all pe bond
+compute         eangle all pe angle
+
+compute         epair_atom all pe/atom pair
+compute         ebond_atom all pe/atom bond
+compute         eangle_atom all pe/atom angle
+
+fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes
+
+thermo_style    custom step temp etotal ke pe c_ebond c_eangle c_epair
+thermo 10
+#dump            custom all custom 100 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
+
+# simulation setup
+
+velocity        all create 600.0 2022 loop geom
+timestep        0.01
+fix             nvt all nvt temp 300.0 300.0 1
+
+run             100
diff --git a/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.1 b/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.1
new file mode 100644
index 0000000000..2ec221f98c
--- /dev/null
+++ b/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.1
@@ -0,0 +1,126 @@
+LAMMPS (3 Aug 2022)
+# initialisation
+
+units             metal
+dimension         3
+boundary          p p s
+atom_style        full
+special_bonds     lj 1 1 1
+neigh_modify      every 5 delay 0 check yes
+newton            on
+
+read_data         data.film_mesocnt
+Reading data file ...
+  orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  79596 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  79200 bonds
+  reading angles ...
+  78804 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    1        1        1       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     2 = max # of 1-3 neighbors
+     4 = max # of 1-4 neighbors
+     6 = max # of special neighbors
+  special bonds CPU = 0.012 seconds
+  read_data CPU = 0.160 seconds
+
+# force field
+
+bond_style        mesocnt
+bond_coeff        1 C 10 10 10
+
+angle_style       mesocnt
+angle_coeff       1 buckling C 10 10 10
+
+pair_style        mesocnt 40 chain
+pair_coeff        * * C_10_10.mesocnt 1
+Reading mesocnt potential file C_10_10.mesocnt with DATE: 2022-07-12
+
+# output
+
+compute         epair all pe pair
+compute         ebond all pe bond
+compute         eangle all pe angle
+
+compute         epair_atom all pe/atom pair
+compute         ebond_atom all pe/atom bond
+compute         eangle_atom all pe/atom angle
+
+fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes
+
+thermo_style    custom step temp etotal ke pe c_ebond c_eangle c_epair
+thermo 10
+#dump            custom all custom 100 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
+
+# simulation setup
+
+velocity        all create 600.0 2022 loop geom
+timestep        0.01
+fix             nvt all nvt temp 300.0 300.0 1
+
+run             100
+Neighbor list info ...
+  update: every = 5 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 42
+  ghost atom cutoff = 42
+  binsize = 21, bins = 239 239 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mesocnt, perpetual
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 49.89 | 49.89 | 49.89 Mbytes
+   Step          Temp          TotEng         KinEng         PotEng        c_ebond        c_eangle       c_epair    
+         0   600            1355.8735      6173.0767     -4817.2032      28.668731      21.29199      -4867.1639    
+        10   389.92732      1373.1839      4011.7521     -2638.5683      848.77485      1387.6166     -4874.9597    
+        20   311.7468       1388.0161      3207.3949     -1819.3788      1211.534       1868.6817     -4899.5945    
+        30   291.75586      1385.2114      3001.7189     -1616.5075      1184.1423      2133.2088     -4933.8586    
+        40   320.42607      1364.2644      3296.6912     -1932.4267      951.62534      2088.33       -4972.382     
+        50   341.37701      1346.0547      3512.2441     -2166.1894      956.59158      1891.9196     -5014.7005    
+        60   333.15461      1337.5518      3427.6483     -2090.0965      1137.7331      1825.9946     -5053.8242    
+        70   324.47061      1328.7153      3338.3033     -2009.588       1133.3639      1953.8288     -5096.7807    
+        80   324.39487      1315.4948      3337.5241     -2022.0293      979.16213      2141.4697     -5142.6611    
+        90   323.39973      1302.3471      3327.2856     -2024.9385      972.70286      2185.7686     -5183.41      
+       100   322.73067      1289.0538      3320.402      -2031.3482      1100.1024      2088.3804     -5219.831     
+Loop time of 4.1637 on 1 procs for 100 steps with 79596 atoms
+
+Performance: 20.751 ns/day, 1.157 hours/ns, 24.017 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    | 3.705      | 3.705      | 3.705      |   0.0 | 88.98
+Bond    | 0.29317    | 0.29317    | 0.29317    |   0.0 |  7.04
+Neigh   | 0.078491   | 0.078491   | 0.078491   |   0.0 |  1.89
+Comm    | 0.0019462  | 0.0019462  | 0.0019462  |   0.0 |  0.05
+Output  | 0.00099817 | 0.00099817 | 0.00099817 |   0.0 |  0.02
+Modify  | 0.079874   | 0.079874   | 0.079874   |   0.0 |  1.92
+Other   |            | 0.004224   |            |       |  0.10
+
+Nlocal:          79596 ave       79596 max       79596 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           2567 ave        2567 max        2567 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:   1.1337e+06 ave  1.1337e+06 max  1.1337e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1133696
+Ave neighs/atom = 14.243128
+Ave special neighs/atom = 5.9402985
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:05
diff --git a/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.4 b/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.4
new file mode 100644
index 0000000000..7158f62819
--- /dev/null
+++ b/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.4
@@ -0,0 +1,126 @@
+LAMMPS (3 Aug 2022)
+# initialisation
+
+units             metal
+dimension         3
+boundary          p p s
+atom_style        full
+special_bonds     lj 1 1 1
+neigh_modify      every 5 delay 0 check yes
+newton            on
+
+read_data         data.film_mesocnt
+Reading data file ...
+  orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  79596 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  79200 bonds
+  reading angles ...
+  78804 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    1        1        1       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     2 = max # of 1-3 neighbors
+     4 = max # of 1-4 neighbors
+     6 = max # of special neighbors
+  special bonds CPU = 0.005 seconds
+  read_data CPU = 0.156 seconds
+
+# force field
+
+bond_style        mesocnt
+bond_coeff        1 C 10 10 10
+
+angle_style       mesocnt
+angle_coeff       1 buckling C 10 10 10
+
+pair_style        mesocnt 40 chain
+pair_coeff        * * C_10_10.mesocnt 1
+Reading mesocnt potential file C_10_10.mesocnt with DATE: 2022-07-12
+
+# output
+
+compute         epair all pe pair
+compute         ebond all pe bond
+compute         eangle all pe angle
+
+compute         epair_atom all pe/atom pair
+compute         ebond_atom all pe/atom bond
+compute         eangle_atom all pe/atom angle
+
+fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes
+
+thermo_style    custom step temp etotal ke pe c_ebond c_eangle c_epair
+thermo 10
+#dump            custom all custom 100 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
+
+# simulation setup
+
+velocity        all create 600.0 2022 loop geom
+timestep        0.01
+fix             nvt all nvt temp 300.0 300.0 1
+
+run             100
+Neighbor list info ...
+  update: every = 5 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 42
+  ghost atom cutoff = 42
+  binsize = 21, bins = 239 239 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mesocnt, perpetual
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 16.47 | 16.58 | 16.89 Mbytes
+   Step          Temp          TotEng         KinEng         PotEng        c_ebond        c_eangle       c_epair    
+         0   600            1355.8735      6173.0767     -4817.2032      28.668731      21.29199      -4867.1639    
+        10   389.92732      1373.1839      4011.7521     -2638.5683      848.77485      1387.6166     -4874.9597    
+        20   311.7468       1388.0161      3207.3949     -1819.3788      1211.534       1868.6817     -4899.5945    
+        30   291.75586      1385.2114      3001.7189     -1616.5075      1184.1423      2133.2088     -4933.8586    
+        40   320.42607      1364.2644      3296.6912     -1932.4267      951.62534      2088.33       -4972.382     
+        50   341.37701      1346.0547      3512.2441     -2166.1894      956.59158      1891.9196     -5014.7005    
+        60   333.15461      1337.5518      3427.6483     -2090.0965      1137.7331      1825.9946     -5053.8242    
+        70   324.47061      1328.7153      3338.3033     -2009.588       1133.3639      1953.8288     -5096.7807    
+        80   324.39487      1315.4948      3337.5241     -2022.0293      979.16213      2141.4697     -5142.6611    
+        90   323.39973      1302.3471      3327.2856     -2024.9385      972.70286      2185.7686     -5183.41      
+       100   322.73067      1289.0538      3320.402      -2031.3482      1100.1024      2088.3804     -5219.831     
+Loop time of 1.25052 on 4 procs for 100 steps with 79596 atoms
+
+Performance: 69.091 ns/day, 0.347 hours/ns, 79.967 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.87036    | 0.97558    | 1.1135     |   9.0 | 78.01
+Bond    | 0.071751   | 0.076357   | 0.084244   |   1.7 |  6.11
+Neigh   | 0.023232   | 0.023239   | 0.023244   |   0.0 |  1.86
+Comm    | 0.0046002  | 0.15227    | 0.26319    |  24.1 | 12.18
+Output  | 0.00032696 | 0.00037811 | 0.00045537 |   0.0 |  0.03
+Modify  | 0.019263   | 0.020646   | 0.023155   |   1.1 |  1.65
+Other   |            | 0.00204    |            |       |  0.16
+
+Nlocal:          19899 ave       21951 max       18670 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+Nghost:         1323.5 ave        1412 max        1255 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:       283424 ave      325466 max      258171 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+
+Total # of neighbors = 1133696
+Ave neighs/atom = 14.243128
+Ave special neighs/atom = 5.9402985
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.1 b/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.1
deleted file mode 100644
index f9c476bb8f..0000000000
--- a/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.1
+++ /dev/null
@@ -1,126 +0,0 @@
-LAMMPS (09 Jan 2020)
-#Initialisation
-
-units             nano
-dimension         3
-boundary          p p p
-atom_style        full
-comm_modify       cutoff 11.0
-neighbor          7.80 bin
-newton            on
-
-#Read data
-
-read_data           cnt.data
-  orthogonal box = (0 0 0) to (600 600 60)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  500 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  498 bonds
-  reading angles ...
-  496 angles
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-  special bonds CPU = 0.000180006 secs
-  read_data CPU = 0.00125766 secs
-replicate 1 2 2
-  orthogonal box = (0 0 0) to (600 1200 120)
-  1 by 1 by 1 MPI processor grid
-  2000 atoms
-  1992 bonds
-  1984 angles
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-  special bonds CPU = 0.00054121 secs
-  replicate CPU = 0.000902414 secs
-
-#Force field
-
-bond_style        harmonic
-bond_coeff        1 268896.77 2.0
-
-angle_style       harmonic
-angle_coeff       1 46562.17 180.0
-
-pair_style        mesocnt
-pair_coeff      * * 10_10.cnt
-Reading potential file 10_10.cnt with DATE: 2020-01-13
-
-#Output
-
-thermo          1000
-dump            xyz all xyz 1000 cnt.xyz
-
-#Simulation setup
-
-timestep        1.0e-05
-
-#Nose-Hoover thermostat
-fix             nvt all nvt temp 300 300 0.001
-run             10000
-WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:226)
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 10.177
-  ghost atom cutoff = 11
-  binsize = 5.0885, bins = 118 236 24
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair mesocnt, perpetual
-      attributes: full, newton on
-      pair build: full/bin
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 11.21 | 11.21 | 11.21 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -4632.0136 5.7939238e-17   -4632.0136 -0.00015032304 
-    1000    298.82235   -19950.274    13208.089    5628.7024 -0.0056205182 
-    2000    300.43933   -28320.212    11980.296   -3902.0877 -0.0045324757 
-    3000     300.4263   -36049.855    11338.405   -12274.161 -0.0018833539 
-    4000    299.13368    -43471.21    11926.882   -19160.553 -0.00043030866 
-    5000    293.77858   -50083.893    12334.927   -25586.884 -0.0015653738 
-    6000     296.4851   -56330.135     12325.63   -31730.376 -0.0012795986 
-    7000    298.20879   -62120.359    12582.297   -37192.574 -0.0013845796 
-    8000    299.45547   -67881.692    13058.926   -42425.669 -0.00021100885 
-    9000    301.82622   -73333.698    13598.257   -47240.197 -0.0006009197 
-   10000    307.16873   -78292.306    13818.929    -51756.96 -0.0005609903 
-Loop time of 4.0316 on 1 procs for 10000 steps with 2000 atoms
-
-Performance: 2143.072 ns/day, 0.011 hours/ns, 2480.408 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    | 2.5955     | 2.5955     | 2.5955     |   0.0 | 64.38
-Bond    | 1.1516     | 1.1516     | 1.1516     |   0.0 | 28.57
-Neigh   | 0.001163   | 0.001163   | 0.001163   |   0.0 |  0.03
-Comm    | 0.0019577  | 0.0019577  | 0.0019577  |   0.0 |  0.05
-Output  | 0.020854   | 0.020854   | 0.020854   |   0.0 |  0.52
-Modify  | 0.21637    | 0.21637    | 0.21637    |   0.0 |  5.37
-Other   |            | 0.04409    |            |       |  1.09
-
-Nlocal:    2000 ave 2000 max 2000 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
-FullNghs:  13320 ave 13320 max 13320 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 13320
-Ave neighs/atom = 6.66
-Ave special neighs/atom = 5.952
-Neighbor list builds = 1
-Dangerous builds = 0
-Total wall time: 0:00:05
diff --git a/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.4 b/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.4
deleted file mode 100644
index fcac6d5583..0000000000
--- a/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.4
+++ /dev/null
@@ -1,126 +0,0 @@
-LAMMPS (09 Jan 2020)
-#Initialisation
-
-units             nano
-dimension         3
-boundary          p p p
-atom_style        full
-comm_modify       cutoff 11.0
-neighbor          7.80 bin
-newton            on
-
-#Read data
-
-read_data           cnt.data
-  orthogonal box = (0 0 0) to (600 600 60)
-  2 by 2 by 1 MPI processor grid
-  reading atoms ...
-  500 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  498 bonds
-  reading angles ...
-  496 angles
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-  special bonds CPU = 0.000354767 secs
-  read_data CPU = 0.00286365 secs
-replicate 1 2 2
-  orthogonal box = (0 0 0) to (600 1200 120)
-  1 by 4 by 1 MPI processor grid
-  2000 atoms
-  1992 bonds
-  1984 angles
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-  special bonds CPU = 0.00019598 secs
-  replicate CPU = 0.00055337 secs
-
-#Force field
-
-bond_style        harmonic
-bond_coeff        1 268896.77 2.0
-
-angle_style       harmonic
-angle_coeff       1 46562.17 180.0
-
-pair_style        mesocnt
-pair_coeff      * * 10_10.cnt
-Reading potential file 10_10.cnt with DATE: 2020-01-13
-
-#Output
-
-thermo          1000
-dump            xyz all xyz 1000 cnt.xyz
-
-#Simulation setup
-
-timestep        1.0e-05
-
-#Nose-Hoover thermostat
-fix             nvt all nvt temp 300 300 0.001
-run             10000
-WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:226)
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 10.177
-  ghost atom cutoff = 11
-  binsize = 5.0885, bins = 118 236 24
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair mesocnt, perpetual
-      attributes: full, newton on
-      pair build: full/bin
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.725 | 2.725 | 2.725 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -4632.0136 5.7939238e-17   -4632.0136 -0.00015032304 
-    1000    298.82235   -19950.274    13208.089    5628.7024 -0.0056205182 
-    2000    300.43861   -28320.205    11980.287   -3902.1202 -0.0045324738 
-    3000    300.41076   -36049.308    11339.149   -12273.513 -0.0018848513 
-    4000    299.13326   -43471.424    11927.668   -19159.998 -0.00042845101 
-    5000    293.78857   -50083.216    12333.969   -25586.752 -0.0015664633 
-    6000    296.45482   -56329.621    12326.419   -31730.328 -0.0012773686 
-    7000    298.19097   -62119.086      12581.4   -37192.937 -0.0013862831 
-    8000    299.46424   -67880.989     13057.62   -42425.908 -0.00020874264 
-    9000    301.80677   -73332.208    13597.237   -47240.532 -0.00060074773 
-   10000    307.17104   -78292.912    13818.889    -51757.51 -0.00056148282 
-Loop time of 1.23665 on 4 procs for 10000 steps with 2000 atoms
-
-Performance: 6986.607 ns/day, 0.003 hours/ns, 8086.351 timesteps/s
-96.1% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.66321    | 0.68439    | 0.71413    |   2.5 | 55.34
-Bond    | 0.28561    | 0.29434    | 0.30976    |   1.7 | 23.80
-Neigh   | 0.00043321 | 0.00043637 | 0.00043917 |   0.0 |  0.04
-Comm    | 0.026656   | 0.05346    | 0.097228   |  12.7 |  4.32
-Output  | 0.0070224  | 0.0073031  | 0.0081415  |   0.6 |  0.59
-Modify  | 0.12769    | 0.15394    | 0.18743    |   6.5 | 12.45
-Other   |            | 0.04279    |            |       |  3.46
-
-Nlocal:    500 ave 504 max 496 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    22 ave 24 max 20 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  3330 ave 3368 max 3292 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 13320
-Ave neighs/atom = 6.66
-Ave special neighs/atom = 5.952
-Neighbor list builds = 1
-Dangerous builds = 0
-Total wall time: 0:00:02
diff --git a/examples/QM/LATTE/2uo2.lmp b/examples/QM/LATTE/2uo2.lmp
new file mode 100644
index 0000000000..e879f20a19
--- /dev/null
+++ b/examples/QM/LATTE/2uo2.lmp
@@ -0,0 +1,24 @@
+ LAMMPS Description
+ 
+           6 atoms
+ 
+           2 atom types
+ 
+   0.0000000000000000        10.800000000000001      xlo xhi
+   0.0000000000000000        5.4000000000000004      ylo yhi
+   0.0000000000000000        5.4000000000000004      zlo zhi
+   3.3065463576978537E-016   3.3065463576978537E-016   3.3065463576978537E-016 xy xz yz
+ 
+ Masses
+ 
+              1   238.05078125000000     
+              2   15.994915008544922     
+ 
+ Atoms
+ 
+    1    1    1   0.0   2.70000   8.10000   0.00000
+    2    1    2   0.0   1.35000   9.45000   1.35000
+    3    1    2   0.0   4.05000   9.45000   1.35000
+    4    1    1   0.0   2.70000  10.80000   2.70000
+    5    1    2   0.0   1.35000  12.15000   4.05000
+    6    1    2   0.0   4.05000  12.15000   4.05000
diff --git a/examples/QM/LATTE/3uo2.lmp b/examples/QM/LATTE/3uo2.lmp
new file mode 100644
index 0000000000..bbbab023fc
--- /dev/null
+++ b/examples/QM/LATTE/3uo2.lmp
@@ -0,0 +1,27 @@
+ LAMMPS Description
+ 
+           9 atoms
+ 
+           2 atom types
+ 
+   0.0000000000000000        16.199999999999999      xlo xhi
+   0.0000000000000000        5.4000000000000004      ylo yhi
+   0.0000000000000000        5.4000000000000004      zlo zhi
+   3.3065463576978537E-016   3.3065463576978537E-016   3.3065463576978537E-016 xy xz yz
+ 
+ Masses
+ 
+              1   238.05078125000000     
+              2   15.994915008544922     
+ 
+ Atoms
+ 
+    1    1    1   0.0   2.70000   8.10000   0.00000
+    2    1    2   0.0   1.35000   9.45000   1.35000
+    3    1    2   0.0   4.05000   9.45000   1.35000
+    4    1    1   0.0   2.70000  10.80000   2.70000
+    5    1    2   0.0   1.35000  12.15000   4.05000
+    6    1    2   0.0   4.05000  12.15000   4.05000
+    7    1    1   0.0   2.70000  13.50000   5.40000
+    8    1    2   0.0   1.35000  14.85000   6.75000
+    9    1    2   0.0   4.05000  14.85000   6.75000
diff --git a/examples/QM/LATTE/4uo2.lmp b/examples/QM/LATTE/4uo2.lmp
new file mode 100644
index 0000000000..67cd351d9d
--- /dev/null
+++ b/examples/QM/LATTE/4uo2.lmp
@@ -0,0 +1,30 @@
+ LAMMPS Description
+ 
+          12 atoms
+ 
+           2 atom types
+ 
+   0.0000000000000000        10.800000000000001      xlo xhi
+   0.0000000000000000        10.800000000000001      ylo yhi
+   0.0000000000000000        5.4000000000000004      zlo zhi
+   6.6130927153957075E-016   3.3065463576978537E-016   3.3065463576978537E-016 xy xz yz
+ 
+ Masses
+ 
+              1   238.05078125000000     
+              2   15.994915008544922     
+ 
+ Atoms
+ 
+    1    1    1   0.0   2.70000   8.10000   0.00000
+    2    1    2   0.0   1.35000   9.45000   1.35000
+    3    1    2   0.0   4.05000   9.45000   1.35000
+    4    1    1   0.0   5.40000   8.10000   2.70000
+    5    1    2   0.0   4.05000   9.45000   4.05000
+    6    1    2   0.0   6.75000   9.45000   4.05000
+    7    1    1   0.0   2.70000  10.80000   2.70000
+    8    1    2   0.0   1.35000  12.15000   4.05000
+    9    1    2   0.0   4.05000  12.15000   4.05000
+   10    1    1   0.0   5.40000  10.80000   5.40000
+   11    1    2   0.0   4.05000  12.15000   6.75000
+   12    1    2   0.0   6.75000  12.15000   6.75000
diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README
new file mode 100644
index 0000000000..3f2d6a0181
--- /dev/null
+++ b/examples/QM/LATTE/README
@@ -0,0 +1,161 @@
+LATTE is a semi-empirical tight-binding quantum code, developed
+primarily at Los Alamos National Labs.
+
+See these links:
+
+  https://www.osti.gov/biblio/1526907-los-alamos-transferable-tight-binding-energetics-latte-version
+  https://github.com/lanl/LATTE
+
+LAMMPS has 2 ways of working with LATTE:
+
+(1) Via its LATTE package and the fix latte command
+    must run LAMMPS on a single processor, it calls LATTE as a library
+
+(2) Via its MDI package and the code-coupling MDI library
+    (a) can run LAMMPS and LATTE as stand-alone codes
+        LAMMPS can be run on any number of procs
+        LATTE must run on a single proc, but can use OpenMP
+    (b) can run LAMMPS with LATTE as a plug-in library
+        must run LAMMPS on a single processor
+
+Examples for use case (1) are in the examples/latte dir.  Use case (2)
+is illustrated in this dir.
+
+NOTE: If you compare MDI runs in this dir to similar fix latte runs in
+examples/latte, the answers for energy and virial will be differnt.
+This is b/c the version of LATTE used by the fix latte command within
+the LATTE package is older than the version of LATTE used here.
+
+------------------
+Building 3 codes needed to run these examples
+
+(1) Download and build MDI
+
+% git clone git@github.com:MolSSI-MDI/MDI_Library.git mdi
+% cd mdi
+% mkdir build; cd build
+% cmake ..           # includes support for all langauges (incl Fortran, Python)
+% make
+
+(2) Download and build LATTE with MDI support
+
+% git clone git@github.com:lanl/LATTE.git latte
+% cd latte
+% git checkout skimLATTE-progress    # goto branch with MDI support
+% cp makefiles/makefile.CHOICES.mdi makefile.CHOICES    # so can now edit
+% edit makefile.CHOICES settings to have these settings:
+  MAKELIB = OFF, SHARED = ON, MDI = ON
+  MDI_PATH must point to CMake build of MDI in (1), 
+    e.g. /home/sjplimp/mdi/build/MDI_Library
+  comment out 2 LIB lines with CUDA-CUDART_LIBRARY
+% make clean
+% make        # creates liblatte.so and LATTE_DOUBLE with support for MDI
+
+(3) Build LAMMPS with its MDI package
+    also with the MOLECULE package for these example scripts
+
+Build with traditional make
+
+% cd lammps/lib/mdi
+% python Install.py -m mpi     # downloads and builds MDI
+% cd ../../src
+% make yes-mdi yes-molecule
+$ make mpi                     # creates lmp_mpi
+
+% mkdir build; cd build
+% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake
+% make                         # creates lmp
+
+Build with CMake
+
+% cd lammps
+% mkdir build; cd build
+% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake
+% make                         # creates lmp
+
+(4) Copy LAMMPS and LATTE executables into this dir
+
+Copy the LAMMPS executable (lmp_mpi or lmp) into this dir as lmp_mpi.
+Copy the LATTE executable LATTE_DOUBLE into this dir.
+The run commands below assume you have done this.
+
+(5) Insure LD_LIBRARY_PATH includes the dir where MDI was built in (1)
+with its libmdi.so file, e.g. mdi/build/MDI_Library.  This is needed
+so when LATTE_DOUBLE runs as an executable it will able to find
+libmdi.so.
+
+------------------
+Notes on LATTE usage
+
+You must run this version of LATTE on a single MPI processor.
+However, you can use OpenMP with LATTE.  To do this you need to build
+LATTE with OpenMP support by editing the makefile.CHOICES file to
+include -fopenmp with FFLAGS and LINKFLAGS.  Also -lapack and -lblas
+need to be added to LIB, and those libraries must be available on your
+system.  For best performance you should also build LATTE with its
+PROGRESS and BML libraries.  Building those libs is more complex,
+see details here:
+
+https://github.com/lanl/LATTE_SUPER/tree/allMachines/Laptop
+
+At run time, you need to also first set an environment variable for
+the number of OpenMP threads to use, e.g.
+
+% export OMP_NUM_THREADS=12 
+
+By default LATTE reads the latte.in file for its parameters.  That
+file specifies other files LATTE will read.  With MDI, the driver code
+(e.g. LAMMPS) can use the >FNAME command to specify an alternate
+filename to use instead of latte.in.
+
+By default LATTE writes out a log.latte file with info about its
+calculations.  An "OUTFILE= logfile" setting in latte.in can rename
+this file.
+
+---------
+Run example #1: AIMD
+
+* Run with MPI: 1 proc each
+
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
+  -in in.aimd -log log.aimd.lammps.mpi : \
+  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
+
+* Run with MPI: 2 procs for LAMMPS, 1 for LATTE
+
+mpirun -np 2 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
+  -in in.aimd -log log.aimd.lammps.mpi : \
+  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
+
+* Run in plugin mode: 1 proc
+
+lmp_mpi -mdi \
+  "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \
+  -in in.aimd.plugin -log log.aimd.lammps.plugin
+
+NOTE: The -plugin_path needs to point to where LATTE was built in step
+(2).
+
+---------
+Run example #2: sequence of configurations
+
+* Run with MPI: 1 proc each
+
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
+  -in in.series -log log.series.lammps.mpi : \
+  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
+
+* Run with MPI: 2 procs for LAMMPS, 1 for LATTE
+
+mpirun -np 2 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
+  -in in.series -log log.series.lammps.mpi : \
+  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
+
+* Run in plugin mode: 1 proc
+
+lmp_mpi -mdi \
+  "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \
+   -in in.series.plugin -log log.series.lammps.plugin
+
+NOTE: The -plugin_path needs to point to where LATTE was built in step
+(2).
diff --git a/examples/QM/LATTE/bondints.table b/examples/QM/LATTE/bondints.table
new file mode 100644
index 0000000000..568da2e1c2
--- /dev/null
+++ b/examples/QM/LATTE/bondints.table
@@ -0,0 +1,1384 @@
+ Noint=           31
+ U U sss 
+          41
+    0.200000    0.973630  -13.481772
+    0.400000    0.905246   -9.285695
+    0.600000    0.815561   -5.700568
+    0.800000    0.720128   -3.638461
+    1.000000    0.626372   -2.259606
+    1.200000    0.539222   -0.690625
+    1.400000    0.465205    0.886193
+    1.600000    0.409379    1.909940
+    1.800000    0.371935    2.226708
+    2.000000    0.348779    2.018758
+    2.200000    0.334046    1.537389
+    2.400000    0.322274    0.977243
+    2.600000    0.309551    0.454593
+    2.800000    0.293753    0.023837
+    3.000000    0.274257   -0.299434
+    3.200000    0.251463   -0.520282
+    3.400000    0.226336   -0.653073
+    3.600000    0.200053   -0.715306
+    3.800000    0.173759   -0.724313
+    4.000000    0.148430   -0.695686
+    4.200000    0.124813   -0.642542
+    4.400000    0.103404   -0.575439
+    4.600000    0.084476   -0.502431
+    4.800000    0.068108   -0.429314
+    5.000000    0.054233   -0.360034
+    5.200000    0.042683   -0.297012
+    5.400000    0.033225   -0.241474
+    5.600000    0.025597   -0.193772
+    5.800000    0.019528   -0.153663
+    6.000000    0.014762   -0.120574
+    6.200000    0.011062   -0.093662
+    6.400000    0.008222   -0.072083
+    6.600000    0.006064   -0.054994
+    6.800000    0.004439   -0.041579
+    7.000000    0.003227   -0.031184
+    7.200000    0.002330   -0.023211
+    7.400000    0.001672   -0.017116
+    7.600000    0.001192   -0.012544
+    7.800000    0.000845   -0.009116
+    8.000000    0.000595   -0.006585
+    8.200000    0.000417   -0.004735
+ U U sds 
+          41
+    0.200000    0.022161   -0.601725
+    0.400000    0.080839   -1.954431
+    0.600000    0.158617   -3.304442
+    0.800000    0.237074   -4.696440
+    1.000000    0.299366   -6.346158
+    1.200000    0.330251   -7.701557
+    1.400000    0.321177   -7.981671
+    1.600000    0.275261   -7.135532
+    1.800000    0.204834   -5.656322
+    2.000000    0.125124   -4.049000
+    2.200000    0.049131   -2.620810
+    2.400000   -0.014734   -1.492027
+    2.600000   -0.062731   -0.668121
+    2.800000   -0.094664   -0.103893
+    3.000000   -0.112462    0.258073
+    3.200000   -0.119006    0.470730
+    3.400000   -0.117323    0.577643
+    3.600000   -0.110136    0.612664
+    3.800000   -0.099666    0.601018
+    4.000000   -0.087603    0.560963
+    4.200000   -0.075151    0.505370
+    4.400000   -0.063123    0.443001
+    4.600000   -0.052022    0.379708
+    4.800000   -0.042125    0.319217
+    5.000000   -0.033546    0.263760
+    5.200000   -0.026288    0.214562
+    5.400000   -0.020279    0.172030
+    5.600000   -0.015401    0.136084
+    5.800000   -0.011515    0.106288
+    6.000000   -0.008474    0.082015
+    6.200000   -0.006136    0.062532
+    6.400000   -0.004369    0.047130
+    6.600000   -0.003056    0.035103
+    6.800000   -0.002097    0.025824
+    7.000000   -0.001409    0.018749
+    7.200000   -0.000924    0.013442
+    7.400000   -0.000590    0.009470
+    7.600000   -0.000364    0.006585
+    7.800000   -0.000214    0.004490
+    8.000000   -0.000119    0.002993
+    8.200000   -0.000059    0.001959
+ U U sfs 
+          41
+    0.200000   -0.003937    0.870030
+    0.400000   -0.023290    5.974477
+    0.600000   -0.033328   11.280453
+    0.800000    0.005382    7.777123
+    1.000000    0.076242   -0.225365
+    1.200000    0.135783   -4.880335
+    1.400000    0.163305   -5.746174
+    1.600000    0.160579   -4.877831
+    1.800000    0.138299   -3.592393
+    2.000000    0.107396   -2.442195
+    2.200000    0.075589   -1.572111
+    2.400000    0.047240   -0.961895
+    2.600000    0.024253   -0.550867
+    2.800000    0.006980   -0.281665
+    3.000000   -0.005074   -0.109635
+    3.200000   -0.012777   -0.002939
+    3.400000   -0.017085    0.060219
+    3.600000   -0.018890    0.094505
+    3.800000   -0.018950    0.109961
+    4.000000   -0.017873    0.113335
+    4.200000   -0.016121    0.109226
+    4.400000   -0.014030    0.100764
+    4.600000   -0.011839    0.090015
+    4.800000   -0.009708    0.078342
+    5.000000   -0.007739    0.066641
+    5.200000   -0.005993    0.055538
+    5.400000   -0.004497    0.045361
+    5.600000   -0.003255    0.036327
+    5.800000   -0.002255    0.028545
+    6.000000   -0.001475    0.021987
+    6.200000   -0.000886    0.016572
+    6.400000   -0.000458    0.012191
+    6.600000   -0.000160    0.008735
+    6.800000    0.000036    0.006041
+    7.000000    0.000155    0.004027
+    7.200000    0.000217    0.002503
+    7.400000    0.000241    0.001442
+    7.600000    0.000239    0.000680
+    7.800000    0.000222    0.000190
+    8.000000    0.000197   -0.000136
+    8.200000    0.000168   -0.000299
+ U U dds 
+          41
+    0.200000    0.933466  -13.792010
+    0.400000    0.755673  -10.373143
+    0.600000    0.518162   -6.496528
+    0.800000    0.279066   -2.871699
+    1.000000    0.087823   -0.177990
+    1.200000   -0.026300    0.914874
+    1.400000   -0.061496    0.576174
+    1.600000   -0.037957   -0.401586
+    1.800000    0.015895   -1.353032
+    2.000000    0.074996   -1.985451
+    2.200000    0.123217   -2.273838
+    2.400000    0.153743   -2.307743
+    2.600000    0.166575   -2.189075
+    2.800000    0.165377   -1.992146
+    3.000000    0.154925   -1.761529
+    3.200000    0.139553   -1.522640
+    3.400000    0.122459   -1.290691
+    3.600000    0.105622   -1.075584
+    3.800000    0.090032   -0.883527
+    4.000000    0.076032   -0.717537
+    4.200000    0.063623   -0.577943
+    4.400000    0.052682   -0.462920
+    4.600000    0.043078   -0.369340
+    4.800000    0.034710   -0.293611
+    5.000000    0.027505   -0.232385
+    5.200000    0.021401   -0.182724
+    5.400000    0.016329   -0.142452
+    5.600000    0.012204   -0.109825
+    5.800000    0.008924   -0.083593
+    6.000000    0.006375   -0.062722
+    6.200000    0.004440   -0.046341
+    6.400000    0.003005   -0.033715
+    6.600000    0.001967   -0.024109
+    6.800000    0.001234   -0.016980
+    7.000000    0.000732   -0.011728
+    7.200000    0.000397   -0.007919
+    7.400000    0.000183   -0.005225
+    7.600000    0.000052   -0.003347
+    7.800000   -0.000022   -0.002041
+    8.000000   -0.000059   -0.001170
+    8.200000   -0.000073   -0.000599
+ U U ddp 
+          41
+    0.200000    0.945037  -14.031333
+    0.400000    0.792702  -10.949126
+    0.600000    0.574275   -7.092430
+    0.800000    0.328110   -3.159296
+    1.000000    0.091035    0.414402
+    1.200000   -0.107590    3.157718
+    1.400000   -0.250743    4.778700
+    1.600000   -0.335226    5.360180
+    1.800000   -0.368552    5.216314
+    2.000000   -0.363731    4.677937
+    2.200000   -0.334652    3.988727
+    2.400000   -0.293167    3.292605
+    2.600000   -0.247912    2.659015
+    2.800000   -0.204324    2.113209
+    3.000000   -0.165268    1.658343
+    3.200000   -0.131830    1.287752
+    3.400000   -0.104024    0.991148
+    3.600000   -0.081324    0.757238
+    3.800000   -0.063009    0.575058
+    4.000000   -0.048354    0.434566
+    4.200000   -0.036711    0.326945
+    4.400000   -0.027532    0.244902
+    4.600000   -0.020366    0.182534
+    4.800000   -0.014836    0.135213
+    5.000000   -0.010627    0.099376
+    5.200000   -0.007473    0.072382
+    5.400000   -0.005148    0.052164
+    5.600000   -0.003467    0.037116
+    5.800000   -0.002275    0.026069
+    6.000000   -0.001447    0.018041
+    6.200000   -0.000885    0.012272
+    6.400000   -0.000513    0.008218
+    6.600000   -0.000274    0.005388
+    6.800000   -0.000127    0.003429
+    7.000000   -0.000040    0.002122
+    7.200000    0.000008    0.001279
+    7.400000    0.000031    0.000707
+    7.600000    0.000039    0.000354
+    7.800000    0.000039    0.000136
+    8.000000    0.000035    0.000027
+    8.200000    0.000029   -0.000054
+ U U ddd
+          41
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+    0.600000    0.848277  -12.153231
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+    7.800000   -0.000004    0.000000
+    8.000000   -0.000003    0.000027
+    8.200000   -0.000002    0.000027
+ U U dfs 
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+ U U dfp 
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+    2.400000   -0.117111    1.790237
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+    7.800000    0.000086   -0.000354
+    8.000000    0.000068   -0.000327
+    8.200000    0.000052   -0.000299
+ U U dfd 
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+    0.400000    0.200426   -3.037008
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+    1.600000    0.205899   -3.646135
+    1.800000    0.162120   -2.525108
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+    7.800000   -0.000012    0.000082
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+ U U ffs 
+          41
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+    0.600000   -0.088447   23.668518
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+    1.200000   -0.148785   14.650311
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+    7.800000    0.000072   -0.000054
+    8.000000    0.000066   -0.000136
+    8.200000    0.000057   -0.000163
+ U U ffp
+          41
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+    0.400000    0.187996   12.289723
+    0.600000   -0.014600    1.811653
+    0.800000   -0.013061  -18.100716
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+    1.600000    0.102347   -7.196867
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+    7.800000   -0.000050    0.000218
+    8.000000   -0.000039    0.000190
+    8.200000   -0.000030    0.000190
+ U U ffd 
+          41
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+    0.400000    0.288524    9.356961
+    0.600000   -0.064386   44.436466
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+    1.000000   -0.256077   24.563637
+    1.200000   -0.233604   14.619725
+    1.400000   -0.192327    8.526116
+    1.600000   -0.150744    4.993507
+    1.800000   -0.115075    2.972544
+    2.000000   -0.086300    1.804822
+    2.200000   -0.063835    1.118333
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+    3.400000   -0.009186    0.091648
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+    4.600000   -0.001048    0.009633
+    4.800000   -0.000665    0.006476
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+    7.800000    0.000010   -0.000082
+    8.000000    0.000007   -0.000054
+    8.200000    0.000005   -0.000054
+ U U fff 
+          41
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+    0.400000    0.721484  -76.854179
+    0.600000    0.512559  -40.516853
+    0.800000    0.345240  -19.656771
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+    1.200000    0.147917   -4.698781
+    1.400000    0.096284   -2.411010
+    1.600000    0.062851   -1.284160
+    1.800000    0.041164   -0.708721
+    2.000000    0.027035   -0.403899
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+    2.400000    0.011741   -0.142343
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+    2.800000    0.005135   -0.054477
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+    3.200000    0.002241   -0.021960
+    3.400000    0.001470   -0.014095
+    3.600000    0.000953   -0.009061
+    3.800000    0.000608   -0.005823
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+    4.400000    0.000129   -0.001469
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+    5.600000   -0.000012   -0.000000
+    5.800000   -0.000012    0.000027
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+    6.200000   -0.000009    0.000027
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+    6.600000   -0.000005    0.000027
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+    7.600000   -0.000001    0.000000
+    7.800000   -0.000001    0.000000
+    8.000000   -0.000000    0.000000
+    8.200000   -0.000000    0.000000
+ U O sps 
+          41
+    0.200000   -0.081028   -3.609182
+    0.400000   -0.175119   -1.297194
+    0.600000   -0.262822    6.570135
+    0.800000   -0.298702   11.691507
+    1.000000   -0.267298   11.129674
+    1.200000   -0.190575    7.953343
+    1.400000   -0.099131    4.649283
+    1.600000   -0.015156    2.098705
+    1.800000    0.050281    0.391191
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+    2.200000    0.119252   -1.184729
+    2.400000    0.128795   -1.415863
+    2.600000    0.127376   -1.451265
+    2.800000    0.118811   -1.373087
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+    3.400000    0.076812   -0.903309
+    3.600000    0.062815   -0.744259
+    3.800000    0.050236   -0.601099
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+    5.600000    0.003265   -0.047185
+    5.800000    0.002271   -0.033742
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+    6.200000    0.001071   -0.016762
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+    7.000000    0.000217   -0.003728
+    7.200000    0.000143   -0.002503
+    7.400000    0.000094   -0.001687
+    7.600000    0.000061   -0.001116
+    7.800000    0.000040   -0.000735
+    8.000000    0.000025   -0.000490
+    8.200000    0.000016   -0.000327
+ O U sss 
+          41
+    0.200000    0.170900  -14.319828
+    0.400000    0.117497  -12.109938
+    0.600000    0.040273   -8.871211
+    0.800000   -0.047750   -5.362766
+    1.000000   -0.134671   -1.264921
+    1.200000   -0.206754    2.532128
+    1.400000   -0.254072    5.128802
+    1.600000   -0.274500    6.413071
+    1.800000   -0.271978    6.689783
+    2.000000   -0.253126    6.328334
+    2.200000   -0.224687    5.628376
+    2.400000   -0.192192    4.796061
+    2.600000   -0.159558    3.958359
+    2.800000   -0.129209    3.185202
+    3.000000   -0.102417    2.509407
+    3.200000   -0.079659    1.941043
+    3.400000   -0.060909    1.477034
+    3.600000   -0.045851    1.107422
+    3.800000   -0.034022    0.819117
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+    4.200000   -0.018018    0.432144
+    4.400000   -0.012884    0.308849
+    4.600000   -0.009117    0.218589
+    4.800000   -0.006389    0.153363
+    5.000000   -0.004438    0.106750
+    5.200000   -0.003057    0.073743
+    5.400000   -0.002089    0.050586
+    5.600000   -0.001418    0.034477
+    5.800000   -0.000955    0.023347
+    6.000000   -0.000639    0.015701
+    6.200000   -0.000425    0.010504
+    6.400000   -0.000281    0.006993
+    6.600000   -0.000184    0.004599
+    6.800000   -0.000120    0.003020
+    7.000000   -0.000078    0.001986
+    7.200000   -0.000050    0.001279
+    7.400000   -0.000032    0.000816
+    7.600000   -0.000020    0.000517
+    7.800000   -0.000013    0.000327
+    8.000000   -0.000008    0.000218
+    8.200000   -0.000005    0.000136
+ O U sds 
+          41
+    0.200000    0.034091   -1.727814
+    0.400000    0.123457   -5.618144
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+ O U sfs 
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+ O U pds 
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+ O U pdp 
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+ O U pfs
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+ O U pfp 
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+    0.600000   -0.352219   37.320580
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+ O O sss 
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+ O O sps 
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+    7.800000   -0.000000    0.000000
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+ O O pps 
+          41
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+    0.600000    0.106783   11.660568
+    0.800000   -0.103006   13.405526
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+    1.200000   -0.245979    9.364471
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+    6.600000   -0.000005    0.000190
+    6.800000   -0.000002    0.000109
+    7.000000   -0.000001    0.000054
+    7.200000   -0.000000    0.000027
+    7.400000   -0.000000    0.000000
+    7.600000   -0.000000    0.000000
+    7.800000   -0.000000    0.000000
+    8.000000   -0.000000    0.000000
+    8.200000   -0.000000    0.000000
+ O O ppp 
+          41
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+    0.400000    0.779375  -38.370396
+    0.600000    0.606754  -23.314306
+    0.800000    0.453081  -14.195335
+    1.000000    0.329780   -8.805034
+    1.200000    0.236128   -5.571069
+    1.400000    0.167202   -3.583359
+    1.600000    0.117463   -2.333975
+    1.800000    0.081992   -1.534096
+    2.000000    0.056843   -1.014277
+    2.200000    0.039068   -0.672339
+    2.400000    0.026557   -0.445478
+    2.600000    0.017814   -0.294264
+    2.800000    0.011774   -0.193391
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+    3.400000    0.003093   -0.052627
+    3.600000    0.001920   -0.033579
+    3.800000    0.001174   -0.021252
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+    4.600000    0.000141   -0.003102
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+ H O sss 
+          49
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+    0.200000    0.939954  -37.308414
+    0.300000    0.900370  -35.253494
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+ H O sps 
+          49
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+    0.200000   -0.283669   10.419023
+    0.300000   -0.389279   13.083316
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+    4.700000   -0.001482    0.022123
+    4.800000   -0.001265    0.019130
+    4.900000   -0.001079    0.016708
+ H H sss 
+          51
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+    0.200000    0.954100  -15.312119
+    0.300000    0.901931  -14.104914
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+ H U sss 
+          49
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+    0.200000   -0.133044    6.963857
+    0.300000   -0.118215    7.224704
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+ H U sfs 
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diff --git a/examples/QM/LATTE/dump.8Sep22.aimd.mpi.1 b/examples/QM/LATTE/dump.8Sep22.aimd.mpi.1
new file mode 100644
index 0000000000..38b5f894c1
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.aimd.mpi.1
@@ -0,0 +1,315 @@
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diff --git a/examples/QM/LATTE/dump.8Sep22.aimd.mpi.2 b/examples/QM/LATTE/dump.8Sep22.aimd.mpi.2
new file mode 100644
index 0000000000..38b5f894c1
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.aimd.mpi.2
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diff --git a/examples/QM/LATTE/dump.8Sep22.aimd.plugin b/examples/QM/LATTE/dump.8Sep22.aimd.plugin
new file mode 100644
index 0000000000..38b5f894c1
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+ITEM: TIMESTEP
+18
+ITEM: NUMBER OF ATOMS
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+ITEM: TIMESTEP
+19
+ITEM: NUMBER OF ATOMS
+6
+ITEM: BOX BOUNDS xy xz yz pp pp pp
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+ITEM: ATOMS id type x y z vx vy vz fx fy fz
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+6 2 4.04036 1.35367 4.04173 -5.28496 0.749867 -1.74431 -2.18956 -0.0233735 -0.00310338
+ITEM: TIMESTEP
+20
+ITEM: NUMBER OF ATOMS
+6
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
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+ITEM: ATOMS id type x y z vx vy vz fx fy fz
+1 1 2.69701 2.70169 -0.00436758 -0.591624 0.342751 -0.875861 0.101254 0.0679866 -0.0366705
+2 2 1.40833 4.07266 1.37976 14.8083 4.46827 5.89948 1.88489 -0.0717024 -0.0582989
+3 2 4.0416 4.08247 1.35195 -4.98257 6.44189 0.395662 -2.05686 -0.0531772 0.00263798
+4 1 2.69839 -0.00515135 2.70363 -0.313579 -1.0253 0.730227 0.132925 0.0831089 0.0705072
+5 2 1.37953 1.34253 4.03797 9.26012 -1.49812 -2.38291 2.1088 -0.00177977 0.0249746
+6 2 4.039 1.35386 4.04129 -5.61376 0.746262 -1.74478 -2.171 -0.0244362 -0.00315046
diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.1.2uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.2uo2
new file mode 100644
index 0000000000..a44cbc396e
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.2uo2
@@ -0,0 +1,15 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+6
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -2.27066e-14 -1.33391e-14 2.31141e-14
+2 2 1.35 4.05 1.35 2.35473 2.21578e-14 7.40069e-15
+3 2 4.05 4.05 1.35 -2.35473 2.97071e-15 -2.01341e-14
+4 1 2.7 1.65327e-16 2.7 -2.90278e-14 6.77422e-15 2.86766e-15
+5 2 1.35 1.35 4.05 2.35473 5.79901e-15 -1.19594e-14
+6 2 4.05 1.35 4.05 -2.35473 -1.38761e-14 1.09382e-14
diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.1.3uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.3uo2
new file mode 100644
index 0000000000..1a275b6e18
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.3uo2
@@ -0,0 +1,18 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+9
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.6199999999999999e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -1.27436e-13 0.760572 0.760572
+2 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
+3 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
+4 1 2.7 1.65327e-16 2.7 -8.06311e-14 -1.57101 -1.57101
+5 2 1.35 1.35 4.05 2.79365 0.684734 0.684734
+6 2 4.05 1.35 4.05 -2.79365 0.684734 0.684734
+7 1 2.7 2.7 0 -1.30843e-13 0.760572 0.760572
+8 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
+9 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2
new file mode 100644
index 0000000000..3b9e4eeb3f
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2
@@ -0,0 +1,21 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+12
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 6.6130927153957075e-16
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 8.1 0 -0.433947 2.16479 1.55466
+2 2 1.35 9.45 1.35 1.64718 -0.119006 0.375837
+3 2 4.05 9.45 1.35 0.999862 -1.02573 0.037629
+4 1 5.4 8.1 2.7 0.433947 2.16479 1.55466
+5 2 4.05 9.45 4.05 -0.999862 -1.02573 0.037629
+6 2 6.75 9.45 4.05 -1.64718 -0.119006 0.375837
+7 1 2.7 1.65327e-16 2.7 -0.211437 1.63064 -0.0728897
+8 2 1.35 1.35 4.05 0.461807 -1.3955 -1.94959
+9 2 4.05 1.35 4.05 0.708573 -1.2552 0.0543549
+10 1 5.4 0 0 0.211437 1.63064 -0.0728897
+11 2 4.05 1.35 1.35 -0.708573 -1.2552 0.0543549
+12 2 6.75 1.35 1.35 -0.461807 -1.3955 -1.94959
diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2
new file mode 100644
index 0000000000..a44cbc396e
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2
@@ -0,0 +1,15 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+6
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -2.27066e-14 -1.33391e-14 2.31141e-14
+2 2 1.35 4.05 1.35 2.35473 2.21578e-14 7.40069e-15
+3 2 4.05 4.05 1.35 -2.35473 2.97071e-15 -2.01341e-14
+4 1 2.7 1.65327e-16 2.7 -2.90278e-14 6.77422e-15 2.86766e-15
+5 2 1.35 1.35 4.05 2.35473 5.79901e-15 -1.19594e-14
+6 2 4.05 1.35 4.05 -2.35473 -1.38761e-14 1.09382e-14
diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2
new file mode 100644
index 0000000000..1a275b6e18
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2
@@ -0,0 +1,18 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+9
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.6199999999999999e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -1.27436e-13 0.760572 0.760572
+2 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
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+4 1 2.7 1.65327e-16 2.7 -8.06311e-14 -1.57101 -1.57101
+5 2 1.35 1.35 4.05 2.79365 0.684734 0.684734
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+7 1 2.7 2.7 0 -1.30843e-13 0.760572 0.760572
+8 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
+9 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2
new file mode 100644
index 0000000000..3b9e4eeb3f
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2
@@ -0,0 +1,21 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+12
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 6.6130927153957075e-16
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 8.1 0 -0.433947 2.16479 1.55466
+2 2 1.35 9.45 1.35 1.64718 -0.119006 0.375837
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+11 2 4.05 1.35 1.35 -0.708573 -1.2552 0.0543549
+12 2 6.75 1.35 1.35 -0.461807 -1.3955 -1.94959
diff --git a/examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2 b/examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2
new file mode 100644
index 0000000000..a44cbc396e
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2
@@ -0,0 +1,15 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+6
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -2.27066e-14 -1.33391e-14 2.31141e-14
+2 2 1.35 4.05 1.35 2.35473 2.21578e-14 7.40069e-15
+3 2 4.05 4.05 1.35 -2.35473 2.97071e-15 -2.01341e-14
+4 1 2.7 1.65327e-16 2.7 -2.90278e-14 6.77422e-15 2.86766e-15
+5 2 1.35 1.35 4.05 2.35473 5.79901e-15 -1.19594e-14
+6 2 4.05 1.35 4.05 -2.35473 -1.38761e-14 1.09382e-14
diff --git a/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2 b/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2
new file mode 100644
index 0000000000..1a275b6e18
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2
@@ -0,0 +1,18 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+9
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.6199999999999999e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -1.27436e-13 0.760572 0.760572
+2 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
+3 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
+4 1 2.7 1.65327e-16 2.7 -8.06311e-14 -1.57101 -1.57101
+5 2 1.35 1.35 4.05 2.79365 0.684734 0.684734
+6 2 4.05 1.35 4.05 -2.79365 0.684734 0.684734
+7 1 2.7 2.7 0 -1.30843e-13 0.760572 0.760572
+8 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
+9 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
diff --git a/examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2 b/examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2
new file mode 100644
index 0000000000..3b9e4eeb3f
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2
@@ -0,0 +1,21 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+12
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 6.6130927153957075e-16
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 8.1 0 -0.433947 2.16479 1.55466
+2 2 1.35 9.45 1.35 1.64718 -0.119006 0.375837
+3 2 4.05 9.45 1.35 0.999862 -1.02573 0.037629
+4 1 5.4 8.1 2.7 0.433947 2.16479 1.55466
+5 2 4.05 9.45 4.05 -0.999862 -1.02573 0.037629
+6 2 6.75 9.45 4.05 -1.64718 -0.119006 0.375837
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+8 2 1.35 1.35 4.05 0.461807 -1.3955 -1.94959
+9 2 4.05 1.35 4.05 0.708573 -1.2552 0.0543549
+10 1 5.4 0 0 0.211437 1.63064 -0.0728897
+11 2 4.05 1.35 1.35 -0.708573 -1.2552 0.0543549
+12 2 6.75 1.35 1.35 -0.461807 -1.3955 -1.94959
diff --git a/examples/QM/LATTE/electrons.dat b/examples/QM/LATTE/electrons.dat
new file mode 100644
index 0000000000..a7ef400ed6
--- /dev/null
+++ b/examples/QM/LATTE/electrons.dat
@@ -0,0 +1,15 @@
+Noelem=  2
+Element   basis    Numel   Es          Ep        Ed          Ef    Mass     HubbardU  Wss        Wpp      Wdd        Wff
+U sdf 6.0 -4.08 0.0 0.816 -0.586 238.05078 9.0 0.0 0.0 0.0 0.0
+O sp 6.0 -23.77 -8.85 0.0 0.0 15.994915 12.2 0.0 0.0 0.0 0.0
+
+
+W spd 6.0 -4.52 0.53 -2.91 0.0 183.84 7.048 0.0 0.0 0.0 0.0
+Mo sd  6.0 -3.29 0.0 -1.98 0.0 95.95 6.48 0.0 0.0 0.0 0.0
+S sp  6.0 -14.00 -3.97 0.0 0.0 32.06 8.28 0.0 -0.4278 0.0 0.0
+
+
+N sp 5.000000 -18.543798 -7.862407 0.000000 0.000000 14.006700 17.053958 0.000000 -0.6934 0.000000 0.000000 
+H s 1.000000 -6.237968 0.000000 0.000000 0.000000 1.007900 13.684855 -2.23400 0.000000 0.000000 0.000000 
+C sp 4.000000 -13.736556 -4.748938 0.000000 0.000000 12.010000 10.522540 0.000000 -0.618100 0.000000 0.000000 
+O sp 6.000000 -23.833752 -9.645001 0.000000 0.000000 15.999400 14.443874 0.000000 -0.757650 0.000000 0.000000 
diff --git a/examples/QM/LATTE/in.aimd b/examples/QM/LATTE/in.aimd
new file mode 100644
index 0000000000..8039f692b7
--- /dev/null
+++ b/examples/QM/LATTE/in.aimd
@@ -0,0 +1,26 @@
+# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0
+
+read_data       2uo2.lmp
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements 92 8
+
+thermo_style    custom step temp pe etotal press
+thermo          1
+
+dump            1 all custom 1 dump.aimd.mpi &
+                id type x y z vx vy vz fx fy fz
+
+run             20
diff --git a/examples/QM/LATTE/in.aimd.plugin b/examples/QM/LATTE/in.aimd.plugin
new file mode 100644
index 0000000000..a485cb671a
--- /dev/null
+++ b/examples/QM/LATTE/in.aimd.plugin
@@ -0,0 +1,27 @@
+# AIMD test of two UO2 molecules with LATTE in MDI plugin mode
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0
+
+read_data       2uo2.lmp
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements 92 8
+
+thermo_style    custom step temp pe etotal press
+thermo          1
+
+dump            1 all custom 1 dump.aimd.plugin &
+                id type x y z vx vy vz fx fy fz
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" &
+                command "run 20"
diff --git a/examples/QM/LATTE/in.series b/examples/QM/LATTE/in.series
new file mode 100644
index 0000000000..ac383b53a2
--- /dev/null
+++ b/examples/QM/LATTE/in.series
@@ -0,0 +1,37 @@
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI stand-alone mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+mdi             connect
+
+label LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+
+  write_dump      all custom dump.series.mpi.${files} &
+                  id type x y z fx fy fz modify sort id
+
+  clear
+
+next            files
+
+jump            SELF LOOP
+
+mdi             exit
diff --git a/examples/QM/LATTE/in.series.plugin b/examples/QM/LATTE/in.series.plugin
new file mode 100644
index 0000000000..0985503746
--- /dev/null
+++ b/examples/QM/LATTE/in.series.plugin
@@ -0,0 +1,32 @@
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI plugin mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+label LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  fix             1 all mdi/qm virial yes elements 92 8
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" &
+                  command "run 0"
+
+  write_dump      all custom dump.series.plugin.${files} &
+                  id type x y z fx fy fz modify sort id
+
+  clear
+
+next            files
+
+jump            SELF LOOP
diff --git a/examples/QM/LATTE/latte.in b/examples/QM/LATTE/latte.in
new file mode 100755
index 0000000000..5786bb6588
--- /dev/null
+++ b/examples/QM/LATTE/latte.in
@@ -0,0 +1,67 @@
+#General controls
+CONTROL{
+  XCONTROL= 1
+  BASISTYPE= NONORTHO
+  PARAMPATH= './'
+  SCLTYPE= TABLE
+  DEBUGON= 0
+  FERMIM= 6
+  CGORLIB= 1 CGTOL= 1.0e-6
+  KBT= 1.0
+  NORECS= 5
+  ENTROPYKIND= 1
+  PPOTON= 2 VDWON= 0
+  SPINON= 0 SPINTOL= 1.0e-4
+  ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-12
+  COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0
+  MAXSCF= 250
+  BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL
+  FULLQCONV= 1 QITER= 0
+  QMIX= 0.05 SPINMIX= 0.05 MDMIX= 0.05
+  #QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
+  ORDERNMOL= 0
+  SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
+  MSPARSE= 3000
+  LCNON= 0 LCNITER= 4 CHTOL= 0.01
+  SKIN= 1.0
+  RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001
+  MDON= 1
+  PBCON= 1
+  RESTART= 0
+  CHARGE= 0
+  XBO= 1
+  XBODISON= 1
+  XBODISORDER= 5
+  NGPU= 2
+  KON= 0
+  COMPFORCE= 1
+  DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2
+  PPFITON=  0
+  ALLFITON= 0
+  PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 
+  PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200
+  PARREP= 0
+  ER= 1.0
+  #DOKERNEL= T
+}
+
+MDCONTROL{
+MAXITER= 2000
+UDNEIGH= 1
+DT= 0.5
+TEMPERATURE= 1.0e-10 RNDIST= GAUSSIAN SEEDINIT= UNIFORM
+DUMPFREQ= 250
+RSFREQ= 500
+WRTFREQ= 1
+TOINITTEMP5= 1
+THERMPER= 500
+THERMRUN= 50000
+NVTON= 0 NPTON= 0 AVEPER= 1000  FRICTION= 1000.0 SEED= 54
+PTARGET= 0.0 NPTTYPE= ISO
+SHOCKON= 0
+SHOCKSTART= 100000
+SHOCKDIR= 1
+UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0
+MDADAPT= 0
+GETHUG= 0 E0= -795.725  V0= 896.984864 P0= 0.083149
+}
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1 b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1
new file mode 100644
index 0000000000..89ae638ae3
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1
@@ -0,0 +1,102 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0
+
+read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.003 seconds
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements 92 8
+
+thermo_style    custom step temp pe etotal press
+thermo          1
+
+dump            1 all custom 1 dump.aimd.mpi                 id type x y z vx vy vz fx fy fz
+
+run             20
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 6.489 | 6.489 | 6.489 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   300           -50.539035     -50.345145     -120197.6     
+         1   307.57345     -50.544722     -50.345937     -120123.27    
+         2   316.3757      -50.551342     -50.346868     -120035.12    
+         3   326.39203     -50.558885     -50.347938     -119933.11    
+         4   337.60559     -50.567341     -50.349146     -119817.17    
+         5   349.99734     -50.576697     -50.350493     -119687.24    
+         6   363.54606     -50.586939     -50.351979     -119543.23    
+         7   378.22834     -50.598054     -50.353605     -119385.07    
+         8   394.0186      -50.610024     -50.355369     -119212.67    
+         9   410.88903     -50.622831     -50.357273     -119025.94    
+        10   428.80963     -50.636457     -50.359317     -118824.77    
+        11   447.74819     -50.65088      -50.3615       -118609.06    
+        12   467.67027     -50.666079     -50.363823     -118378.7     
+        13   488.53922     -50.68203      -50.366287     -118133.58    
+        14   510.31617     -50.698708     -50.36889      -117873.58    
+        15   532.96002     -50.716086     -50.371633     -117598.57    
+        16   556.42747     -50.734137     -50.374517     -117308.44    
+        17   580.67298     -50.75283      -50.377541     -117003.05    
+        18   605.64879     -50.772136     -50.380705     -116682.27    
+        19   631.30497     -50.792023     -50.38401      -116345.95    
+        20   657.58937     -50.812455     -50.387454     -115993.97    
+Loop time of 3.40001 on 1 procs for 20 steps with 6 atoms
+
+Performance: 0.127 ns/day, 188.889 hours/ns, 5.882 timesteps/s
+100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 1.2223e-05 | 1.2223e-05 | 1.2223e-05 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 6.0971e-05 | 6.0971e-05 | 6.0971e-05 |   0.0 |  0.00
+Output  | 0.0009257  | 0.0009257  | 0.0009257  |   0.0 |  0.03
+Modify  | 3.3989     | 3.3989     | 3.3989     |   0.0 | 99.97
+Other   |            | 6.824e-05  |            |       |  0.00
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2 b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2
new file mode 100644
index 0000000000..63baf71ec5
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2
@@ -0,0 +1,102 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0
+
+read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  2 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.005 seconds
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements 92 8
+
+thermo_style    custom step temp pe etotal press
+thermo          1
+
+dump            1 all custom 1 dump.aimd.mpi                 id type x y z vx vy vz fx fy fz
+
+run             20
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.485 | 5.987 | 6.489 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   300           -50.539035     -50.345145     -120197.6     
+         1   307.57345     -50.544722     -50.345937     -120123.27    
+         2   316.3757      -50.551342     -50.346868     -120035.12    
+         3   326.39203     -50.558885     -50.347938     -119933.11    
+         4   337.60559     -50.567341     -50.349146     -119817.17    
+         5   349.99734     -50.576697     -50.350493     -119687.24    
+         6   363.54606     -50.586939     -50.351979     -119543.23    
+         7   378.22834     -50.598054     -50.353605     -119385.07    
+         8   394.0186      -50.610024     -50.355369     -119212.67    
+         9   410.88903     -50.622831     -50.357273     -119025.94    
+        10   428.80963     -50.636457     -50.359317     -118824.77    
+        11   447.74819     -50.65088      -50.3615       -118609.06    
+        12   467.67027     -50.666079     -50.363823     -118378.7     
+        13   488.53922     -50.68203      -50.366287     -118133.58    
+        14   510.31617     -50.698708     -50.36889      -117873.58    
+        15   532.96002     -50.716086     -50.371633     -117598.57    
+        16   556.42747     -50.734137     -50.374517     -117308.44    
+        17   580.67298     -50.75283      -50.377541     -117003.05    
+        18   605.64879     -50.772136     -50.380705     -116682.27    
+        19   631.30497     -50.792023     -50.38401      -116345.95    
+        20   657.58937     -50.812455     -50.387454     -115993.97    
+Loop time of 25.2055 on 2 procs for 20 steps with 6 atoms
+
+Performance: 0.017 ns/day, 1400.306 hours/ns, 0.793 timesteps/s
+99.9% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 1.746e-05  | 2.5213e-05 | 3.2966e-05 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 4.3862e-05 | 5.4267e-05 | 6.4671e-05 |   0.0 |  0.00
+Output  | 0.001642   | 0.0018189  | 0.0019957  |   0.4 |  0.01
+Modify  | 25.203     | 25.203     | 25.203     |   0.0 | 99.99
+Other   |            | 0.000307   |            |       |  0.00
+
+Nlocal:              3 ave           6 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:              1 ave           2 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:26
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin b/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin
new file mode 100644
index 0000000000..9f987d7311
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin
@@ -0,0 +1,103 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# AIMD test of two UO2 molecules with LATTE in MDI plugin mode
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0
+
+read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements 92 8
+
+thermo_style    custom step temp pe etotal press
+thermo          1
+
+dump            1 all custom 1 dump.aimd.plugin                 id type x y z vx vy vz fx fy fz
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                 command "run 20"
+run 20
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 6.489 | 6.489 | 6.489 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   300           -50.539035     -50.345145     -120197.6     
+         1   307.57345     -50.544722     -50.345937     -120123.27    
+         2   316.3757      -50.551342     -50.346868     -120035.12    
+         3   326.39203     -50.558885     -50.347938     -119933.11    
+         4   337.60559     -50.567341     -50.349146     -119817.17    
+         5   349.99734     -50.576697     -50.350493     -119687.24    
+         6   363.54606     -50.586939     -50.351979     -119543.23    
+         7   378.22834     -50.598054     -50.353605     -119385.07    
+         8   394.0186      -50.610024     -50.355369     -119212.67    
+         9   410.88903     -50.622831     -50.357273     -119025.94    
+        10   428.80963     -50.636457     -50.359317     -118824.77    
+        11   447.74819     -50.65088      -50.3615       -118609.06    
+        12   467.67027     -50.666079     -50.363823     -118378.7     
+        13   488.53922     -50.68203      -50.366287     -118133.58    
+        14   510.31617     -50.698708     -50.36889      -117873.58    
+        15   532.96002     -50.716086     -50.371633     -117598.57    
+        16   556.42747     -50.734137     -50.374517     -117308.44    
+        17   580.67298     -50.75283      -50.377541     -117003.05    
+        18   605.64879     -50.772136     -50.380705     -116682.27    
+        19   631.30497     -50.792023     -50.38401      -116345.95    
+        20   657.58937     -50.812455     -50.387454     -115993.97    
+Loop time of 2.74435 on 1 procs for 20 steps with 6 atoms
+
+Performance: 0.157 ns/day, 152.464 hours/ns, 7.288 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 1.299e-05  | 1.299e-05  | 1.299e-05  |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 7.9198e-05 | 7.9198e-05 | 7.9198e-05 |   0.0 |  0.00
+Output  | 0.001118   | 0.001118   | 0.001118   |   0.0 |  0.04
+Modify  | 2.743      | 2.743      | 2.743      |   0.0 | 99.95
+Other   |            | 0.0001456  |            |       |  0.01
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.latte.1 b/examples/QM/LATTE/log.8Sep22.aimd.latte.1
new file mode 100644
index 0000000000..4ff1e29aeb
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.latte.1
@@ -0,0 +1,12604 @@
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           1
+ KON = 0 ...
+ Time get H   18.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1179006122534787E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2447467007814534E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0816438347235344E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3541892482555884E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9509785697172717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0217877225321459E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1283384995294270E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8857903898993342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0564428112801458E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4925999542780843E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1018006857121954E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2562356612081444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2673819033465250E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8097138121816485E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7242763888167829E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9047346227661919E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2786206882452475E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7955823320647823E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4199482018417697E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1259699044030569E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9473541806661672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1213525421054413E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6749876171657831E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5266252177711408E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6132141087996672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8856776106422899E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3055792151005505E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8426685193251302E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4730467321477647E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1777771564691619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4182061727288158E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5321245240900225E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0242121402431792E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8184609591217509E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8542122204887619E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0830280817184530E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4662119013640904E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9728393274576206E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5781907292122810E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2625025691548331E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0099708624977666E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0795737655847688E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4635387486688956E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1707575776660519E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1365630032430545E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3092266038536877E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6473669700877167E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1178875764249483E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6943083824827454E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3554480871036390E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0843613340583147E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6749301075883523E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9399905822109531E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5520219532922965E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4416550437631486E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5533602726900426E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8427258325081084E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2876731620158353E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8449095584571751E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4879797394229399E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2002083771278649E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.6816576977687419E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.8105422129937097E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.3016569740170780E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0846737931209418E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.1030223663085508E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   3.3112024233616921E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6724211732442882E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1570967234652016E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7412216113399381E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4056844577226002E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1348233464048008E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1638918675585046E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3998918104223321E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9749205583159437E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8257398077566904E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8987146844249310E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1509794773398880E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5465074493524753E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0575208203865714E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6626144905274032E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3443024471371245E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0871969990944308E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7865270614884139E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1010974878049637E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7389648588923592E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6419534882602420E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7562175592142921E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0372371284670407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4591439995447217E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9827472996780671E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6064927166326015E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3059553438665716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0523804050421859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5276230521458274E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    142.00000000000000     
+ Doing XBO ...
+ RESIDUE=   3.8005815116873233E-004
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   176.00000000000000     
+ Time for GETMDF =   176.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.005048920306102        2.0935268126760067        18.062222038862252        5.5709977791022096     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8578873450050475      LUMO=  -4.0018256631440954     
+ EGAP=   1.8560616818609521     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           2
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2354266265797200E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3405462810540687E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1593385865170678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4169822202652060E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4572542919246771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4292955084366277E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4559609230998554E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1489679231122558E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2677255553027464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6621470221589441E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2378126028145253E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3470694668473797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1420826205814691E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5110026863980366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2864668555742114E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3553730673041571E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6398126919069398E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0850622499013483E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6519403979620151E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3118814429891046E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0437127472950891E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3151132903580560E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6315202884581481E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2930499754300087E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2272985543156949E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3776910515204150E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6997799731365291E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1584966094501112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7260801552509974E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3804986547238940E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1042323504462104E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8332865599838328E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0666313689571325E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6535855996742157E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5232618228752131E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6190273378089444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8956188358186807E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3168514662330608E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8537901946835689E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4832944450482444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1868548233096021E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4966544628150018E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5988152437034273E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0802738843790394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8652144757355131E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8929816037480691E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1150418688952186E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4925664199315634E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9944845552899437E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5959376709062667E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2770324131494704E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0218557111585369E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1766842185970745E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5428460427341406E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2354922619457511E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1893655211566738E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3522802311836131E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6824724663754296E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1464927613124019E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7176182698364073E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3744312354901922E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0998120192340366E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8007934273548472E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0424044373851302E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6354143573855708E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5094483702712296E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6085534560470478E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9045665872473592E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3448964991956700E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8932266865334668E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5286127919011960E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2342682431665253E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9666053188229853E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0485174080990873E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4998117998982252E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2506776704319691E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2399528332737191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4244385105353103E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7668534130498301E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2354118556222602E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8055001937966608E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4592549391068133E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1793566123685650E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5305985325921938E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7040596124788863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2210236961846022E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0289772346445716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0616399132886727E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2857050413781508E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6596502777920250E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1501689317915407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7308376953906190E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4063195052926858E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1362022434013852E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1693319603791679E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    131.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   160.00000000000000     
+ Time for GETMDF =   160.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.032690592773982        2.1046338692736910        18.052915274706507        5.5703897640696782     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8560004927566895      LUMO=  -4.0001322257540428     
+ EGAP=   1.8558682670026467     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           3
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0101272192330146E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4685324517925746E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1985585638035783E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7679393803179408E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8567781548657347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2690948087989984E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8443040460295386E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2842267395946116E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5490749567389521E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3502136362728585E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5055701399567809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8990421547360192E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4556326212944448E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1261646950599946E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7784275739632989E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8838942954618787E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4237691996306125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2891040054504614E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4014882348776254E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7034791358904187E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1523147536228748E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7157125040467847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3690087716344834E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0931733372077090E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7340393566393004E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9811245755335705E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5818071258428859E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4640536902562644E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5707823269337524E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8566515408723347E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2855798200716038E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8288146368394820E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4634194396290212E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1710825831290350E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3717587446029427E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5000822641335674E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0023270953557528E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8037459721150810E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8445515437857125E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0769152137288813E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4625709715841992E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9709009069224237E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5774047579242279E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2624773826352964E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0104292225143752E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0870456109494171E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4725489190564645E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1803889400403591E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1462057343011338E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3184917258566315E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6560239119177709E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1258119042855128E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7014486264343986E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3618042693508414E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0899625424443116E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.7238873902606429E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9824901416382090E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5887185990144417E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4731631732020105E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5803104925236084E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8656710338026414E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2936939014783775E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8358783382410593E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4694474526066870E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1761660534403973E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4142293960430834E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5352324380162372E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.0314442329456597E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8277581932154590E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8642200550498274E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0930435990228489E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4971325007783207E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0164547809287114E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6283152604046336E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3149870081718973E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0620626600399419E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5778273373193770E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9287575676924007E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5972448897989580E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5214831878581663E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6522784796488850E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9510616172956361E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3838375717843974E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9266033213227729E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5569878719645658E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2580825270447349E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0168310637936884E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2183149174852588E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6394667541658237E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3695936585995696E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3461900745001003E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5116354268893701E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8351765379852623E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2929436127583358E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8532952950067738E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5030199307375369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2111422975635833E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7744035087998782E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    135.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   164.00000000000000     
+ Time for GETMDF =   164.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.064518404473738        2.1175174146051221        18.042229576574641        5.5696743037874175     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8538274394796037      LUMO=  -3.9981883568235874     
+ EGAP=   1.8556390826560163     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           4
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4205850064413328E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1311928160184852E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9522408197791865E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9428529829172998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6586674600170834E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8270936755555578E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2803393166451738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1464709270550060E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6547561242424891E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9237470867069533E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6975529295601994E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8124484311309317E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1622590544367881E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6770542346056239E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3099688839779411E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0290018460912265E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1187193573528660E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4276057006873444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1022495743513474E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0584271249644033E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2331752457759322E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5787858653147921E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0586960165491774E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6446197725450418E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3145074711173876E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0510662877161181E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4066917389602480E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7253777156217609E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3812236093797594E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3062603833909918E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4463623168612401E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7583719566237619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2078438264294675E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7672654502032259E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4146495117550728E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1324169502113790E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0650859707608333E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2567770703635404E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8092575794255197E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6505196671375870E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7229368454738676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9803867951372354E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3859539366455351E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9100892689749571E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5291399901862235E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2241726876638381E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8003131832058443E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8458306740358807E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2811583712019115E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0285432262597851E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0257448485903069E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2229406254913329E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5802394221230429E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0657101584831139E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6537912816971811E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3240182950013946E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0600070821098484E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4864497651437887E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7943068948750351E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4395832282949641E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3550114625645620E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4866889375706478E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7915214584339765E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2349617712080772E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7893846404604119E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4326386743590547E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1470187022410983E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1834984061733849E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3528605426531612E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8870130992261238E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7134274261395603E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7737946101401576E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0216629198775991E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4193047565290726E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ SCF error (MAXDQ) =   1.9430212994109297E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5693091270918558E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2674128413436847E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.0237422021219800E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2698292658278660E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.6810112997472970E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.3967941227028859E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.3602788046825935E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5235592221738443E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8469782087370277E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3006041516282494E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8598900197730472E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5025758415276869E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2151724071429726E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.8202557197168971E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.9338757785762937E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.4155347700989296E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.1888493501905941E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.1985304122249545E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3988367675874542E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7440272276635369E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2177815139912127E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7906787164179150E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4507284262776921E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1702860902573775E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5368157815300947E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    138.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     17.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   168.00000000000000     
+ Time for GETMDF =   168.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.100522140146253        2.1321825101923064        18.030171510908211        5.5688493352269139     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8513680577887568      LUMO=  -3.9959938633429508     
+ EGAP=   1.8553741944458060     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           5
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7201774728291541E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1101899992363107E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2703223110561765E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8406611876397054E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2820673766214004E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2684494787374998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5987696272783403E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1484845127147647E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3995327286423560E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2438808122222689E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7082868433423464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5939286842912033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7713223346026439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1547756222095593E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6865596832604801E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3270371827589500E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0484548120470727E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3100026911475666E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6026695836551852E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2560035373794278E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1900168479269695E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3438791184225991E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6708253866525311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1345831122454584E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7068160400368626E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3652617055992522E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0923514510707832E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7417271239509375E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9967871603182630E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6008018973763285E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4837308681433541E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5896934407197989E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8740660038550914E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3011899352720633E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8425558725443381E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4753615129592390E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1813638782776081E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4596439259575504E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5747898931055602E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0655508127283042E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8570563659922072E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8893663711903059E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1144906786906290E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4940060749933934E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9971474141122769E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5992810054044071E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2806824312150411E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0255576565754154E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2125991118786601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5766271095668571E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2665688476949413E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2174925773963423E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3774042895728940E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7046664685670407E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1659401827633928E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7345285874270644E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3890539385386091E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1123944654300999E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9084097876224178E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1341785812251146E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7133546782495159E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5755170763328579E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6642944234444030E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9345772478706067E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3501904866662926E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8821799674384465E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5073799985998448E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2072183253053481E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6684060757468160E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7432504852481543E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2015370616563814E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9667336909919868E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9779135541095911E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1858737870038567E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5516544432946375E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0436474734708554E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6367773802983265E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3109224816787446E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0550793572150496E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5238371916318556E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8865246838356597E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5630722251009956E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4956038891541539E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6332048480858248E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9357849484767939E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3728907727615933E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9178991728097117E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5502266137445986E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2529866033617054E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0126122163001128E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1898932080548548E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6204819404447335E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3541615585572799E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3288705953159479E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4996450182234184E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8318458689113868E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2879476091475226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8529622280993863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5036860645523120E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2135847882177586E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7799546239230040E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    140.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   169.00000000000000     
+ Time for GETMDF =   169.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.140689981285114        2.1486346827288996        18.016748565196199        5.5679125467245383     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8486222229616214      LUMO=  -3.9935485430286315     
+ EGAP=   1.8550736799329899     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           6
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8824744042301944E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2205422699403057E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0347495153409998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3804050979397999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6704052233582640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5528729214123747E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8104964446925553E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3083702062053337E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6218192322439222E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1879117334083809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4435385226847544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1704373993467492E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2257732329354916E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5145053464248335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9722314394421403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5544613259810269E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2298518985409679E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7589456344193692E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7613066297832489E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1832648429627213E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9325683758150163E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9387919029465479E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1476198355973040E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5168104502704125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0132917057491539E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6110336032104655E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2894639597860191E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0322719518951473E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2649354362640537E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6180533133675112E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2997488038108997E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2443004928394146E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3991981949199612E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7224610774645441E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1805106538153041E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7464795423194346E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3988644689266749E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1204519061447371E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9746023856918100E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1885434760332600E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7579745926794601E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6121280883326676E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6943284498214268E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9591842887199959E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3703405727104609E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8986795868869422E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5208792736309817E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2182599928856064E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7585969749403034E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8169423600726873E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2616497320533426E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0158299735869605E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0179004789919759E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2185319298605464E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5782136203744699E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0652970444956509E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6544298153675641E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3253085295872324E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0616666878959791E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5047497933032901E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8130001640298588E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4577991015491989E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   4.3721959386289200E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5025424782730852E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8058901868632802E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2478188199670512E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   1.8007648705520296E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4426246863763481E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.1557204082635053E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   9.2588381406244480E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   7.4175154907152319E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.9424021259246729E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7608805786580888E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8142755620640401E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0557223418270496E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4481550120469819E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9613000112883583E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5714873846661703E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2590750664287498E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0086353974259055E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.0820017345217821E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.4757532669545981E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2034709874249074E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2045145143276841E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3979707936282466E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7466029450806673E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2199908578102168E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7947532349182893E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4506396084357220E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1724066162344116E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4716456899845980E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6552097993953794E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1951554997108360E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0069948187569935E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0549785751409217E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2820413053968878E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6489921367556235E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1408430583846894E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7345014313718821E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4017675908917226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1283196599265466E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1737728524776685E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    142.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   171.00000000000000     
+ Time for GETMDF =   171.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.185008458301187        2.1668798968981102        18.001969159635813        5.5668613809083443     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8455898162715929      LUMO=  -3.9908521874271989     
+ EGAP=   1.8547376288443940     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           7
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8939869375197871E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2348265129210834E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1796093418031735E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5147970583337980E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7891682211974587E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6547652568864599E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8962536690965148E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3796179705063416E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0208445622330586E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6678458410861516E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8343887245504433E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4876803315063718E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4826428578638158E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7221163107382651E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1398051344090341E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6895834577823621E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3387249255147893E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0635678166703855E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4670165469535874E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7511254836061241E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3893901860613269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3062148503247855E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4430935748730462E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7543953978304003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2043110139424726E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7646021533757050E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4129166143739269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1315096641872913E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0626272639671157E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2592315196740032E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8151080306600988E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6585204960258864E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7321208450347143E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9900377669367373E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3955643566608842E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9193179097154456E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5377729667420681E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2320902724738403E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8718138108466746E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9096061411654262E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3374684855510566E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0778455484845608E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0686062074968277E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2599748522876837E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6120719032185491E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0929473243391783E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6770024369172631E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3437281798367451E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0766917579729807E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6272765376094185E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9128704316412382E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5391814468563894E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4384895758753373E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5565359102207594E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8498496895679182E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2835967117273981E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8298659920645832E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4662975500456810E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1749725414844647E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4153298491050919E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5447881275891859E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0459073303320565E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8448260958622313E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8823777526175718E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1111551113127689E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4931539055472740E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9979142784620763E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6010641701313943E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2830501106009251E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0282243945169967E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2401374612572909E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6035266144126581E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2920290372071577E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2410697176364920E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3988811765084392E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7239543953783141E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1830670604572333E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7496226689672767E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4022250027778682E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1236944708059582E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0061069712987774E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2183148347448878E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7859939062154808E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6365800088210563E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7167824373796066E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9788616018322500E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3876012278378766E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9181212174146367E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5507817252569112E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2534195903413092E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0125900118396203E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1905593418696299E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6238126095186090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3547166700695925E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3337555766242986E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5016434196677437E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8309576904916867E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2932766796657233E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8535173396116988E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5006884623858241E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2186918141310343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8543395665728895E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    148.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   176.00000000000000     
+ Time for GETMDF =   176.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.233462397626681        2.1869245251667304        17.985842659813542        5.5656930380440146     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8422707287066258      LUMO=  -3.9879045853794040     
+ EGAP=   1.8543661433272218     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           8
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7538191296780914E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1517290873994668E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6908405806839220E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2304625537944460E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6263749074008089E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5637603441257539E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8472664530098104E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3549058906421330E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0098909173874571E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6340257908880105E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8402760762499284E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5126394746275444E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5151206122230327E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7558781598369109E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1716919774483756E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7181815887967744E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3635832091085653E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0847416984405278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6449153380074861E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8991703319420949E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5117550745054089E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4068571882105445E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5255712605319900E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8218063525820014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2592974316504311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8093862761414670E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4493493905254340E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1611221494289836E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3031503753948641E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4544862096459497E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9735448156850168E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7870360599944206E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8363351795300815E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0745250134689428E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4640441385059830E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9748127717544861E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5827376165233886E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2685174148874268E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0166880095585640E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1485850400575544E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5309983576788966E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.2345524004238086E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1954831053736541E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3626895801219803E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6952178022732198E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1602462552117174E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7314698430581643E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3878065008299245E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1123597776219185E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9158760596674824E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1463646111880053E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7280773013701491E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5912943003045825E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
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+ SCF error (MAXDQ) =   3.6801364844407658E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9498199216604348E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3644470159567277E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8952510227876473E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5191709445971924E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2177236996535612E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.7610155513905283E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.8242570200615091E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.2718379378878808E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0274722163123897E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0300225379041876E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0758832430800567E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0693577134901489E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5725759824129000E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8720407142564000E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5091398110107548E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4164871759733160E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5405611775729540E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8383806416343305E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2754309547678986E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8242318766681365E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4625256561373590E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1724976545224308E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3993257621605153E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5357275974852200E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0419669267730569E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8437920341370955E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8842262739535727E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1137759037846990E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4967583556190220E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0020873847670373E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6043610884253212E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2871037569084365E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0328626842692756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2773787823953171E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6298078138515848E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3232973584727006E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2906789232688425E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4712233087930144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8074209623696333E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2762902673889585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8338663920758336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4847012508312218E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2009282457370318E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7211128036178707E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    142.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   171.00000000000000     
+ Time for GETMDF =   171.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.286034863894670        2.2087753139930353        17.968379390330966        5.5644044798292827     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8386648650799913      LUMO=  -3.9847055268491474     
+ EGAP=   1.8539593382308439     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           9
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4741268363969606E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7833792210610948E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6091395307876777E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5502478017422909E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1944090647053613E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2861843014021499E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6664151039131880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2352061928491143E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2928165855843403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0810968413548281E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4537861556847034E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2374217326690555E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3156498551911717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6089489572456159E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0618999523280834E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6351190091468126E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3000861627188165E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0357848881770160E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2648394754913923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6024736231851122E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2791441849331378E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2238761513546663E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3812576439640196E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7077630366800776E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1690391606599135E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7378710955640031E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3926368015892976E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1161197842612935E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9458835474953702E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1707624105243895E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7481717941065824E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6079842581647767E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6940690584241764E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.9614800216570814E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3742156307626772E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9034323741617953E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5260174397457860E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2234478314887554E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8087737709917633E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8640607537039386E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3049493781441868E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0549719454728859E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0528279487972441E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2493749024808949E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6052156476552568E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0887656337897909E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6747035691544454E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3427291478684822E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0765671487611428E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6316979341916067E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9207585440267394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5489854933199467E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4491379913580431E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5673096032695639E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8602776147579334E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2933924093138103E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8388705447236475E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4744384824183498E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1822364864855217E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4795171712291904E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6009920579878099E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0947713542702786E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8870483215779359E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.9186864864149129E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1422282553705827E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5196269515248559E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0204080630747967E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6201116004310734E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2991292486219663E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0417651186145349E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3536733086475579E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6988481428609248E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3718740566921497E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3078096645388086E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4545744043157356E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7702129479223458E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2215340678144457E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7815393604792007E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4287349081598677E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1457435000750138E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1881613428768105E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3694161883963716E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9104499072759609E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7397197278087333E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8003600266733883E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0483171542527998E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.4445334645406547E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9613644042237866E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5735857061827119E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2606138355408802E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0109912906841600E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1177287114542196E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.5130123516610183E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2193804833677859E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1902037395402658E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3502089991088724E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6960655929997301E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1571633368466792E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.7303936061807690E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3944401189291966E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1204370764517080E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9839247152667667E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    141.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   169.00000000000000     
+ Time for GETMDF =   169.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.342707097538767        2.2324393466062808        17.949590649200296        5.5629924336733385     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8347721485502806      LUMO=  -3.9812548071252101     
+ EGAP=   1.8535173414250705     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          10
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0790271097165238E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2950453553326522E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0263012033358034E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5311780064590792E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5289273241348997E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8445121560959343E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3680027722346999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0297237432597139E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8501603059732972E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0487062280212278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7015116120574518E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6801381741513595E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8967545554481333E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2901172432643335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8166812873565696E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4448988313797706E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1515122609795370E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1910613253309847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3446190348880336E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8743116249759808E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7014871378037171E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7647217734804173E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0157535469310659E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4164801556869620E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9367080037246964E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5524417000145618E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2445695376950283E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9784385645396156E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0008421114996509E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4155091148432319E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1445022837270926E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1254214346864160E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3082853181376493E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6530475754071858E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1276143631343558E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7062606623152732E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3683637811734428E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0973896467092459E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8008131537975487E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0580884470317073E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6604836196072483E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5396460923718962E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6407628445367379E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9198776840821949E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3417406613823744E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8780833088705151E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5062351921280026E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2080159805805124E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6884543721031946E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7703106171611580E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2319541749289442E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9981837335622004E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0086894470547918E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2151020734616509E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5786308865960450E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0681693246871191E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6587663465017499E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3304146673220885E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0670657024647312E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5584925813009249E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8644465667233590E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5057627346144500E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4160273215965162E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.5419966959437943E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8409810060026075E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2787107756272462E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8277455104964702E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4660377356534582E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1759120344123630E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4320840027251052E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5655082198977652E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0685279024141892E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8677128994256691E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9045300326279175E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.1319435933596651E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5122792735032817E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0152213231483529E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6165735416961979E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2967182883016903E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0401945971239002E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3442364129382440E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6942229537403364E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3695492496785846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3070436106518173E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4548586214100396E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7725599593964034E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2229773577464584E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7834622667578515E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4321210883849744E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1479706074624119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2130747475493990E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3865358274360915E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9310334421525113E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7544190806547704E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8211656061548638E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0635494141506570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4609203563841220E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9693136010801027E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5742962489184720E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2618794897889529E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0149658891123181E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1135098639606440E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    140.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     15.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   167.00000000000000     
+ Time for GETMDF =   167.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.403458447068978        2.2579240023078606        17.929488723261116        5.5614533974188864     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8305925254899469      LUMO=  -3.9775522313753617     
+ EGAP=   1.8530402941145852     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          11
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0244023134472524E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2650637906618272E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0769206863119347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2592941704819847E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6856318884768129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2753381066807901E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7646914333582302E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5507362349624962E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8860079308153956E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6180372826865046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6417651271625218E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8833781997184005E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2900105638723467E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8231017981817921E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4540518993211293E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1613320634484836E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2852876740101564E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4299417841539039E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9489658529088274E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7653933324065534E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8186337832035733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0607786924985447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4538175665833606E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9675134181884602E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5777643225023397E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2653289147568358E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0148281065269771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1395883915202916E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5287218486975718E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2367978187195519E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2006112885850655E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3695048713422437E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7028690137154143E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1681436230824858E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7392193853993376E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3951577650939129E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1191658311204833E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9777479739261423E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2018151420216725E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7772075101603093E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6344188731062275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7176955824946845E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9823155101027510E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3924039793676855E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9191838118715054E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5395712726906652E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2350490985468809E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9076297610523056E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9479762105094665E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3759446389255459E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1148591140304234E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1032151454345467E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2916683601058594E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6406378861310031E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1183764520316117E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6994126772473805E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3633150164338304E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0936910488368312E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7739373544337695E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0387513595449036E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6467579501173759E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5300476703147297E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6341991638266791E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9155160508054223E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3389801206974425E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8764410025795542E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5053793767094703E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2077097100160472E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   9.6889896106233664E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7730555325672412E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.2360228092472880E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0030468656814264E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0138137258338702E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2201397104358875E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5834689942882960E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0727619620686255E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6629786436794802E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3341328042315581E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0703415931345717E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5884632738952860E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8896666149953489E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5281335065160420E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4345194183392778E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5586644742124918E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8553825970334401E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2919000031151882E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8375745369780816E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4743539722417154E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1830314505800743E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4872998346318127E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6194606180024493E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0997873418955351E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8987480738560407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9390712913700554E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1552538359846949E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5321966745650570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0317081350640365E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6344703368531555E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3049561431444090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0540457395791236E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3888451740676828E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    140.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   169.00000000000000     
+ Time for GETMDF =   169.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.468266296797687        2.2852369122191525        17.908086904279639        5.5597836445870916     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8261259707631750      LUMO=  -3.9735976195725402     
+ EGAP=   1.8525283511906347     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          12
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6101827632020189E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6170403096543726E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9294762716841607E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4443472120317935E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0956219536546463E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4050124189150033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   6.5084142790139410E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0783267753939931E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9867833076612236E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1450831826895786E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4905653945972439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9781355887582563E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5747692383882850E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2558932485173813E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0029647244591544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0647831566693640E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4838450617887844E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2099907784430854E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1847101543091014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3601804137806113E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6975037056731210E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1651540053957419E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7376470597740834E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3944225413231592E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1189166343905654E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9779953065249885E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2035259039981980E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7796197980852781E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6370842816667590E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7203569671628856E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9848316394076591E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3947043810146340E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9212403725710203E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5413804790309626E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2366215340620101E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9211688420197675E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9595436219825899E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3857645771214777E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1231505038273895E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1101798342602081E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2974943131591772E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6454938906184111E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1224083890380996E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7027486776122203E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3660655717728787E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0959528906617777E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7924818981122144E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0539169394479018E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6591147767903749E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5401024051372474E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6423530413998151E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9221163488912794E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3442929375505628E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8807259305475554E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5088216009928601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2104569790949427E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7109016383711833E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7905584205950618E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2499512232250254E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0139905560797615E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0224330533078501E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2269442673538151E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5887803012381028E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0768127217962729E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6660790524980484E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3365881734728191E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0722482901570629E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6017704070684431E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9005845482195127E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5357052275439855E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4408721144861829E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5624836414172023E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8579028032993392E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2926616161100810E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8391443923349016E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4752910004744990E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1835310509411556E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4943608530684287E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6166850604408864E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1095573045122364E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9008797020633210E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9313441391186643E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1535662969872646E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5296875705294042E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0305312986579338E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6286305637436271E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3055334591172141E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0467182676165976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4010576273385595E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7339467335614245E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4078963529491375E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3391956694449618E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4812153160146408E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7964297544258443E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2446489111871415E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8003376567321538E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4395151737289780E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1635137298071641E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2792440398170584E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    136.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   165.00000000000000     
+ Time for GETMDF =   165.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.537105990300592        2.3143859114247722        17.885399505578739        5.5579792301810338     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8213724934158764      LUMO=  -3.9693908117964840     
+ EGAP=   1.8519816816193924     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          13
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9380658018798336E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4534066900638880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8950121011903640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9096509381832938E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2804414621876425E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7389532735038244E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0758550223405372E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3040060246735123E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1047781157944598E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2782047521685556E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6977485263702796E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2825306380626067E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8023583692041782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5655294825338615E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8862389608949073E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6095717437077965E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6286115361106042E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8681836639510294E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2744528179519108E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8081864376240375E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4403307733834581E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1490596796726038E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2357541103815777E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4216409906568970E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9606237803322415E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7852920053159664E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8405667499574747E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0816682270451423E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4723218479127951E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9832208271175489E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5907342174603656E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2758351815023161E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0232202893867282E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2059059924866062E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5806754556696490E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2771999747847076E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2318239334981911E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3934677778901801E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7211518482950225E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1820019324714224E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7496491766522126E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4078980692389109E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1386345288855182E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2085606251401941E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4472972455552622E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0229562781621837E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8711184641447858E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9396614304187949E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1864218930088839E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5772973200055560E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0847042980776109E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6863402785283199E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3641694440735819E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1036083491511306E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9286668059074259E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2241074233758695E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ SCF error (MAXDQ) =   5.8453214490938876E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7299937300238071E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8277154779109424E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0977604925652713E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5071801301734808E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0293324798359436E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6426674465108704E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3297685175217566E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0765468516638066E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.7160656470075537E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0572947485914028E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7145554954729505E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6277526255522616E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7477632108817716E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0354441182822711E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4586344071764188E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9915613602705662E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6133350211333664E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3070178273011379E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0590306409596906E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5802920324340448E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9527716917150428E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6343485432819307E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5655257352450462E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7013170306465781E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0000446571420980E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4318880242901741E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9716339672015692E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5980661238756966E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2960299500264227E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0509260128799269E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5209617139980764E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8968164512739349E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.6017412930486898E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5383696800627149E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6861624863604447E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9920510513647969E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4277246879478298E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9714230248268905E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6037171590710386E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2961853812498703E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0582645870726992E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4909856923331972E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    139.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   167.00000000000000     
+ Time for GETMDF =   167.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.609950749620715        2.3453789870091533        17.861441879155276        5.5560359970604951     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8163321427609969      LUMO=  -3.9649316739067570     
+ EGAP=   1.8514004688542398     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          14
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7526362801672040E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9767182338175129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6687462576698859E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2567261495776147E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3917972545074431E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6116279022796505E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3498059585010971E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4636238048368906E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5576726717113640E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8986151009092733E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4170302955052172E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0634610614324025E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0258254788634353E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0909234998240969E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6481028350586762E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5662889261600661E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7506282271883009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1322022606296009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6607195903683980E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2993120048987450E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0208198917394107E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0513341306209796E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3728366497262101E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0606776766937145E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0305495709880290E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2186531707667498E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5764414138818026E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0667717044453582E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6610758182267205E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3372679333878423E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0781902061163251E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7045154828491178E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0355537340471841E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6924076119457823E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6098213335454830E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7577613265504795E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0750689650194118E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5150615712288271E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0561040414701637E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6802492475154196E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3726492542609492E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1210475336920211E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1534617885358216E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4723847443003422E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0990056782728175E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9773261401320212E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0614447693876343E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3137564470209213E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7034818605997657E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2054409742899850E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7990450018601223E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4674644388534830E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1969506941156283E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7627189665772107E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9626032434276794E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4942892175068323E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2966561137068879E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3198373766983877E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5231518813461093E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8733909696043725E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3480003497056146E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9201074064056911E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5701566713488546E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2839536100983651E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0498962810245871E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5849749531519137E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0196037871284034E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7396509767215775E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6929737873568911E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8370795429898408E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1371161224313937E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5648583257265045E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0969659342284785E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7144197173024622E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4015466565098222E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1457768067657526E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3664520584013644E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6573414276026597E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2599925243489452E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1164517067547877E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1825987118215835E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4188873954121846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7944424552117653E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2846058378434009E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8671508783540958E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5259016272750614E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2473688748571021E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0197065414274675E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3317797106019498E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8121064344950355E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5707660706616480E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5488057764941914E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7182479317721118E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0366820169547282E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4843460622037128E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0297097336197112E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6564527527407336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3533618670180658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1097789354153065E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0327745283502736E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    139.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   168.00000000000000     
+ Time for GETMDF =   168.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.686771590638671        2.3782242186242653        17.836230433088293        5.5539495829127059     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8110050148531647      LUMO=  -3.9602201035765905     
+ EGAP=   1.8507849112765742     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          15
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2734690781073255E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8820079613111105E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9075432715786071E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0786100816153628E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9494916898641357E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2487815414905512E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1103345149391437E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3525762971062818E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5970220595671343E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6807133716222342E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0460855021220414E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5702035178832841E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2113700147453610E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3927950384320447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3181389851240120E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7275795451561251E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5016695222166447E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5519751366952512E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8126782173898413E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2345257697398146E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7804558731238096E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4224235972193355E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1390883491668724E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1412140434954381E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3496151227203654E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9189536018022793E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7737456844165749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8550561003436457E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1166677958438527E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5221893267257656E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0428583229481490E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6558640651975765E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3430595088292918E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0899673289488376E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8500858852480491E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1890173725108752E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8419187798364192E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7488070531453985E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8613437580714560E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1405207312484862E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5548216153747916E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0787563026480882E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.6916892786600357E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3769017670473005E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1208388805972191E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1250432210365773E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4297244245791205E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0499483978126989E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9268334523233648E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0125251121736483E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2681222728037085E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6619940363126204E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1684130824262127E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7664479434742475E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4390706293276878E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1724234139087741E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.5522748599918827E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7830231148823259E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.3417215923067261E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.1675469459055989E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2109262743394993E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4315131847151292E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7964727200568973E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2790347387058318E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8573966809043441E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5138225117894422E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2338325916516624E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0056740995523228E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1971851528805928E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6817740229652145E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4466198218250383E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4400227938723447E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6194591768179407E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9506808107981897E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4054824798724894E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9611112733741720E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5989376489500273E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3036161039536864E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0628775637400167E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6663010101517557E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0660921558385326E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7623461557909650E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6981307733062749E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8315572936653552E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1244784537420855E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5479618415147343E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0775492437508092E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6945223002551302E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3818834965206861E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1271539257506902E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1882057517977955E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4977801745035322E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1121108174688743E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9840132021472527E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0749625895841746E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3170133306725802E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7113866707395573E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2044588376957108E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7975620991705910E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4660495040175192E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1954881529163686E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7144514654701197E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    142.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   171.00000000000000     
+ Time for GETMDF =   171.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.767537235066232        2.4129297210731311        17.809782649035924        5.5517154278530780     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8053912593467443      LUMO=  -3.9552560366809097     
+ EGAP=   1.8501352226658345     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          16
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5333805648860777E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6241752464352182E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0970372584363552E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9066106711702631E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5372342830056738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6739946099912917E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1241995219881673E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6965694793873496E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3764649065235481E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8324642069631487E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7856423413274989E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1130768888599771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6427182030409604E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2827536661175198E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0058505624899183E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9178061904716657E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2549778739096062E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9575222736408797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9408762926407270E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1411324045160782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5097326694534239E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0095850516876901E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6122079693148272E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2956208536585301E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0427780202104664E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4039988783590758E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7809611663527392E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4770419258831637E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4278781693440905E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5825447012305389E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9006226878180996E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3499412888927651E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9048293363743696E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5447552905722972E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2532647389873475E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0171468379782667E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2577788740323399E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7060248387651455E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4472228894208996E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4256888431792873E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5964308531255540E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9230647446976121E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3761459622129166E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9318300747972472E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5707965195232987E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2773827962053730E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0388862936583365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4500054287062198E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8736079161801911E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5917604657729214E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5493140476970950E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7014766696152890E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0118531890721556E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4508753804219907E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9945060159010097E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6232128752236008E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3211157168235843E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0753001600249945E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7527045611324183E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1248862365536070E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8001065061930035E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7218765564238652E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8442887762002442E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1299586256139378E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5484787613549997E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0751226292858860E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6897659937953335E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3760379502514297E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1206039429723091E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1263308021893863E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4329153942898074E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0539151469640728E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9310311389660910E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0165692993809898E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2719005282899616E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6653435014623028E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1713597586625610E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7689738562864932E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4412404603092455E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1742762318078803E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.5671137678721152E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7952977406425816E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.3529514982008095E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.1764370567752849E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2176484527089997E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4384162184153411E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8014479624971500E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2832735702138507E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8615331498494925E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5171863765317539E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2363332579923281E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0078049506034858E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2134299361769081E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6924243924404436E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4606319466188324E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4467762805311395E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6266545322405364E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9558577807620168E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4146240562572530E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9767520953450912E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6070478281449141E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3108403251749223E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0668133043623129E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7041485130612273E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    144.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   173.00000000000000     
+ Time for GETMDF =   173.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.852214018356442        2.4495035839482422        17.782117099998853        5.5493287827011564     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7994910867822735      LUMO=  -3.9500394540839707     
+ EGAP=   1.8494516326983028     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          17
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6526505443531292E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0472521076578811E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7115334838678820E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3594199407641643E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8761631258169551E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9312222529166423E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3217631317439249E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2292470317145714E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5753580630834030E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7765519258446965E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5330535267874552E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6558701705470256E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0246349438535205E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5617370546117115E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.2163993233871295E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5483987999855913E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5416252574678211E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9853803468845612E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.7679777638309773E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8090184197869803E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0495174303757366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4454469682355651E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9634414512248455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5778869386640082E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2689087828254841E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0209514381021023E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2175570241815876E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6160797973502383E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3493642238056083E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3290042103238946E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5054153431079982E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8400399887384964E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3020502081250171E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8667489288803907E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5143155626118343E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2288180049058184E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9743187609302453E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0982160055587116E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5764833434567294E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3417773437924865E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3396671167705847E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5261251885021494E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8655165618118872E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3289819395255762E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8931380740827564E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5390299101802896E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2512862490599019E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0174377584881711E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2736648088221898E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7285951144135936E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4724955900198324E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4512193597689986E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6207925435682853E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9454944150408835E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3963019013528708E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9496319003664553E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5863192981413476E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2907880209134248E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0503761416202906E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5478956135531803E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9566300497925226E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6619061661322689E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6084004390323230E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7511227457542873E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0534839101648004E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4857230718211554E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0236395892325731E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6475396602544379E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3414056532212726E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0922125426304774E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8936136233286334E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2422268182492644E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8977367434209782E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8031245647450760E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9117298289426117E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1860070137668117E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5950697146726043E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1137747108213034E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7218615422365247E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4027012884554324E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1427092605487132E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3096752529220339E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5851880332322708E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1809668494561265E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0356940839435538E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1031178454886685E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3440028524012178E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7256086276850056E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2205570715527756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8097634502112214E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4756418309502806E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2023715356690445E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7961638800825313E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9865003499435261E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5124572401487058E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3137494404609242E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3223202794706594E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5279557053513599E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8745894553594553E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3435697826812429E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9083623570281816E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5561996136170819E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2803091919977305E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0386136395368339E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4277029799295633E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    144.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   173.00000000000000     
+ Time for GETMDF =   173.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.940765794365934        2.4879538048801799        17.753253468006957        5.5467847179593992     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7933047762763641      LUMO=  -3.9445703887990522     
+ EGAP=   1.8487343874773119     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          18
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6220076416131990E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0359992809599206E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7017460645424354E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4002593676741864E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9384517457204939E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9991506103538281E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3872231323923678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8216879489854136E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0922085952918046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2170845908428021E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9027646915790193E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9628567317208088E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2776357820575299E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7691329286928514E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3857547699180905E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0927433725149704E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6622368644428960E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8946130323821464E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5048755110975733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4057483945314502E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5324425015303973E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8360912648794923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2793299610857076E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8332596424031067E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4753191383887199E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1877628629530790E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5655047829268369E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7052232005936361E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2077713143260382E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0019601733897190E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0307404058914642E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2483245204772970E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6179222623046172E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1099478701991359E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7005946730819232E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3706974975047359E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1048226791210425E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9053862950549956E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1783004695902264E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7908037509601940E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7046542162032523E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8228174725762898E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1067077121971209E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5250674595689304E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0525646216018600E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6686607828830802E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3566986101221090E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1031633806446450E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9708806605415248E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2956984564775951E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9338076674464446E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8265103136380105E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9261309203730832E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1939427214133786E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   2.5984774554288492E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1141694173110182E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.7202394952953171E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3997966341605661E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1391168452945521E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.2703859033704816E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5449000380700681E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.1409314300320261E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9985130479157647E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0688591385062978E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3122905529481272E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6965569777104292E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1953990847478622E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7874924873595432E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4554435434632751E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1851494230441517E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.6510677227712449E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.8595963071137476E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.4010063915986848E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2133475314519728E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2463033089745750E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4588032438165328E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8174818034187865E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2953128286928859E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8698798065486244E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5233969641315070E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2412049166243833E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0113676562895080E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2405526846685007E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7158167915692957E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4722226749959191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4610648508580653E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6349367960042400E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9624747099887827E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4141355581264179E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9682588892067088E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6041945549716274E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3078871319294194E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0667133842900967E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6958218403765386E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0858874323675991E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7848170698093782E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7059023344786510E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8409275759931916E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1292746172084662E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5588420271560608E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0818902157770935E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6979750938617144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3901102491331585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1295409052536343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2292840037089263E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    144.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     17.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   174.00000000000000     
+ Time for GETMDF =   174.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.033153837121802        2.5282882188005411        17.723212561532240        5.5440781335168730     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7868326836069377      LUMO=  -3.9388489335163421     
+ EGAP=   1.8479837500905956     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          19
+ KON = 0 ...
+ Time get H   14.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4452306164462136E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   9.3028051595749339E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0722843244838121E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0277989734323061E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7200052979032829E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8726573259049140E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3153445381703932E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4249150174108287E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8833316176908355E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1162013369743242E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8625610177267511E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9555541567827248E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2871237282817702E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7862342465302383E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4053833079064049E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1122028101140380E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8419374772330528E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0539715707029771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6426691488198344E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5229304526994696E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6309725763628009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9182845435071769E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3475100939363003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8895866805257455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5217163635616870E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2258977509338465E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8784377395855216E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9617032071599425E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4177890204408783E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1738105864007622E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1712819325301354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3632105156389258E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7118024037431354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1866400485848203E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7632298399128388E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4218409196686821E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1465745997085719E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2461755052397621E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4564156826717465E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0132069679141864E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8494259252684913E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9109552818494819E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1541618183972275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5438647921482982E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0516977228268729E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6547878534112215E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3392848963178494E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0891866719653365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8587085556035561E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2056839495182601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8615852061016938E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7685756010551472E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8796691081977031E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1566910307923024E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5686212490327875E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0902470865280520E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7010787889404355E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3844571045140697E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1268392552388207E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1721759076790477E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4663762950066825E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0781883970406625E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9484035757885181E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0288561375945164E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2803735283692959E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6711083345176689E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1751325185448422E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7713506217376107E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4426124739230772E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1749403672212111E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5700058988512637E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7953066224267786E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3500205094157991E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1729842631687006E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2143255551962966E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4336200549489604E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7976876371127446E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2795987320023414E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8575452287450389E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5137302522560958E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2335665822149622E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0053990973091231E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1944118157650792E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6800565079461194E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4443782815383202E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4377279628804445E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6178282591947664E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9505620169345548E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4045987423448878E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9610646440071378E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5984213952435766E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3039125335012614E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0624945367965211E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6690654654830723E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0711214661400845E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7618354531996374E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7054582452688010E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8368197508020785E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1332714200971168E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5520696667058473E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0842216841288064E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6948664693927640E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3872236692691331E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1330936189324348E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2359453418566773E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    142.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     17.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   173.00000000000000     
+ Time for GETMDF =   173.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.129336740080504        2.5705144232148416        17.692016332465844        5.5412037691306244     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7800752497006238      LUMO=  -3.9328752484988860     
+ EGAP=   1.8472000012017378     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          20
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1387614565108395E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3988203278099185E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8812195788485724E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2763204154802050E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2408954968884398E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5633437176996168E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1126974720780947E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0749151223957760E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9673200422705186E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4824535678578137E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4153236394840469E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6337566802991930E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0513186982418219E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6105593461035461E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2725935514845688E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0105835647000738E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0562923287619270E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4415141086238137E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1620616199121727E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1438321286557667E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3307434443852202E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6797854630888907E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1576067794404352E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7381118831982789E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4007352641343118E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1291776556676680E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1046423134066856E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3423170234843127E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9218143697581382E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7765524289200556E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8530333297259745E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1082255298464645E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5074883713838148E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0229194128695838E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6320338933617506E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3167071912789652E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0623258830388949E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5710559005747200E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9154220816436407E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5797001974333682E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5020565808684410E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6326137564657301E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9311359250883129E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3651651925860051E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9085174307598152E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5400693231804041E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2427800322178939E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0029018282509128E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0934395185749963E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5315854724801170E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2712704423640844E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2542541489609675E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4601156273517120E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8159811926720124E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2919243503061182E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8655272326917327E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5185640189763205E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2362139090171809E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0064296618317314E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1941093910131713E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6718813807042920E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4327867760051163E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4240952012941648E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6029206285093096E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9343439900131330E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3899804357796484E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9467173428822093E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5857674062758065E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2918230929415131E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0524278115653374E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5744289446409994E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9862970963896487E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6925808511465448E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6387971242012327E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7802383445750820E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0807989492842580E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5108781720462048E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0465473760111763E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6681378500749133E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3598089321220641E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1085510287500711E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0375817940469005E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3680062051550976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0075056040886921E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8983594957974219E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9939607177075231E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2569946739613442E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6561863819551945E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1664114946418067E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7664980589415791E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4414691662523182E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1755041384731157E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5889962636874770E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8207440523669902E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3860028376439004E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2050586063501214E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2466030691912238E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4657832159723512E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8368418725222000E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3094859358252506E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8796075806903900E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5413226250871048E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2572165530855273E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0201839373280563E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2966966630237948E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    145.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   173.00000000000000     
+ Time for GETMDF =   173.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.229270313268373        2.6146396994579257        17.659687892461083        5.5381562157147517     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7730330095148288      LUMO=  -3.9266495698409383     
+ EGAP=   1.8463834396738905     
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.latte.2 b/examples/QM/LATTE/log.8Sep22.aimd.latte.2
new file mode 100644
index 0000000000..443e6f3617
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.latte.2
@@ -0,0 +1,12604 @@
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           1
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1179006122534787E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2447467007814534E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0816438347235344E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3541892482555884E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9509785697172717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0217877225321459E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1283384995294270E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8857903898993342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0564428112801458E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4925999542780843E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1018006857121954E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2562356612081444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2673819033465250E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8097138121816485E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7242763888167829E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9047346227661919E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2786206882452475E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7955823320647823E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4199482018417697E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1259699044030569E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.9473541806661672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1213525421054413E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6749876171657831E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5266252177711408E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6132141087996672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8856776106422899E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3055792151005505E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8426685193251302E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4730467321477647E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1777771564691619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.4182061727288158E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5321245240900225E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0242121402431792E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.8184609591217509E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8542122204887619E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0830280817184530E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4662119013640904E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9728393274576206E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5781907292122810E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2625025691548331E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0099708624977666E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0795737655847688E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4635387486688956E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1707575776660519E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1365630032430545E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3092266038536877E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6473669700877167E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1178875764249483E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6943083824827454E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3554480871036390E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0843613340583147E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.6749301075883523E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.9399905822109531E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5520219532922965E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4416550437631486E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5533602726900426E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8427258325081084E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2876731620158353E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8449095584571751E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4879797394229399E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2002083771278649E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.6816576977687419E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8105422129937097E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.3016569740170780E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.0846737931209418E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1030223663085508E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3112024233616921E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6724211732442882E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1570967234652016E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7412216113399381E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4056844577226002E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1348233464048008E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1638918675585046E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3998918104223321E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.9749205583159437E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8257398077566904E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8987146844249310E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1509794773398880E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5465074493524753E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0575208203865714E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6626144905274032E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3443024471371245E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0871969990944308E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7865270614884139E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.1010974878049637E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7389648588923592E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6419534882602420E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7562175592142921E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0372371284670407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4591439995447217E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9827472996780671E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6064927166326015E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3059553438665716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0523804050421859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5276230521458274E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1092.0000000000000     
+ Doing XBO ...
+ RESIDUE=   3.8005815116873233E-004
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1119.0000000000000     
+ Time for GETMDF =   1119.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.005048920306102        2.0935268126760067        18.062222038862252        5.5709977791022096     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8578873450050475      LUMO=  -4.0018256631440954     
+ EGAP=   1.8560616818609521     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           2
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2354266265797200E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3405462810540687E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1593385865170678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4169822202652060E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4572542919246771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4292955084366277E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4559609230998554E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1489679231122558E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2677255553027464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6621470221589441E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2378126028145253E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3470694668473797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1420826205814691E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5110026863980366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2864668555742114E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3553730673041571E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6398126919069398E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0850622499013483E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6519403979620151E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3118814429891046E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0437127472950891E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3151132903580560E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6315202884581481E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.2930499754300087E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2272985543156949E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3776910515204150E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6997799731365291E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1584966094501112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.7260801552509974E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3804986547238940E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1042323504462104E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8332865599838328E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0666313689571325E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6535855996742157E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5232618228752131E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6190273378089444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8956188358186807E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3168514662330608E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8537901946835689E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4832944450482444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1868548233096021E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4966544628150018E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5988152437034273E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0802738843790394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8652144757355131E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8929816037480691E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1150418688952186E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4925664199315634E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9944845552899437E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5959376709062667E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2770324131494704E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0218557111585369E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1766842185970745E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5428460427341406E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2354922619457511E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1893655211566738E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3522802311836131E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6824724663754296E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1464927613124019E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7176182698364073E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3744312354901922E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0998120192340366E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.8007934273548472E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0424044373851302E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6354143573855708E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5094483702712296E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6085534560470478E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9045665872473592E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3448964991956700E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8932266865334668E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5286127919011960E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2342682431665253E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.9666053188229853E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0485174080990873E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4998117998982252E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2506776704319691E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2399528332737191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4244385105353103E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7668534130498301E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2354118556222602E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8055001937966608E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4592549391068133E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1793566123685650E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5305985325921938E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7040596124788863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2210236961846022E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0289772346445716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0616399132886727E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2857050413781508E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6596502777920250E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1501689317915407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7308376953906190E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4063195052926858E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1362022434013852E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1693319603791679E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1107.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1133.0000000000000     
+ Time for GETMDF =   1133.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.032690592773982        2.1046338692736910        18.052915274706507        5.5703897640696782     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8560004927566895      LUMO=  -4.0001322257540428     
+ EGAP=   1.8558682670026467     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           3
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0101272192330146E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4685324517925746E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1985585638035783E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7679393803179408E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.8567781548657347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2690948087989984E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.8443040460295386E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2842267395946116E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5490749567389521E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3502136362728585E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5055701399567809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8990421547360192E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4556326212944448E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1261646950599946E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7784275739632989E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8838942954618787E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4237691996306125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2891040054504614E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4014882348776254E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7034791358904187E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1523147536228748E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7157125040467847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3690087716344834E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0931733372077090E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7340393566393004E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9811245755335705E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5818071258428859E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4640536902562644E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5707823269337524E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8566515408723347E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2855798200716038E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8288146368394820E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4634194396290212E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1710825831290350E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3717587446029427E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5000822641335674E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0023270953557528E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8037459721150810E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8445515437857125E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0769152137288813E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4625709715841992E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9709009069224237E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5774047579242279E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2624773826352964E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0104292225143752E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0870456109494171E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4725489190564645E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1803889400403591E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1462057343011338E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3184917258566315E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6560239119177709E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1258119042855128E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7014486264343986E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3618042693508414E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0899625424443116E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7238873902606429E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9824901416382090E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5887185990144417E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4731631732020105E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5803104925236084E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8656710338026414E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2936939014783775E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8358783382410593E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4694474526066870E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1761660534403973E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4142293960430834E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5352324380162372E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0314442329456597E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8277581932154590E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8642200550498274E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0930435990228489E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4971325007783207E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0164547809287114E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6283152604046336E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3149870081718973E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0620626600399419E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.5778273373193770E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9287575676924007E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5972448897989580E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.5214831878581663E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6522784796488850E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9510616172956361E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3838375717843974E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9266033213227729E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5569878719645658E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2580825270447349E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0168310637936884E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2183149174852588E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6394667541658237E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3695936585995696E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3461900745001003E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5116354268893701E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8351765379852623E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2929436127583358E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8532952950067738E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5030199307375369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2111422975635833E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7744035087998782E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1205.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1231.0000000000000     
+ Time for GETMDF =   1231.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.064518404473738        2.1175174146051221        18.042229576574641        5.5696743037874175     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8538274394796037      LUMO=  -3.9981883568235874     
+ EGAP=   1.8556390826560163     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           4
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4205850064413328E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1311928160184852E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9522408197791865E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9428529829172998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6586674600170834E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8270936755555578E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2803393166451738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1464709270550060E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6547561242424891E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9237470867069533E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6975529295601994E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8124484311309317E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1622590544367881E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6770542346056239E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3099688839779411E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0290018460912265E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1187193573528660E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4276057006873444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.1022495743513474E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0584271249644033E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2331752457759322E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5787858653147921E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0586960165491774E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6446197725450418E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3145074711173876E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0510662877161181E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.4066917389602480E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.7253777156217609E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.3812236093797594E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3062603833909918E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4463623168612401E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7583719566237619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2078438264294675E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7672654502032259E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4146495117550728E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1324169502113790E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.0650859707608333E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2567770703635404E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8092575794255197E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6505196671375870E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7229368454738676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9803867951372354E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3859539366455351E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9100892689749571E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5291399901862235E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2241726876638381E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8003131832058443E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8458306740358807E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2811583712019115E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0285432262597851E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0257448485903069E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2229406254913329E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5802394221230429E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0657101584831139E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6537912816971811E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3240182950013946E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0600070821098484E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4864497651437887E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.7943068948750351E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4395832282949641E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3550114625645620E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4866889375706478E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7915214584339765E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2349617712080772E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7893846404604119E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4326386743590547E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1470187022410983E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1834984061733849E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   7.3528605426531612E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8870130992261238E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   4.7134274261395603E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7737946101401576E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0216629198775991E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4193047565290726E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9430212994109297E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5693091270918558E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2674128413436847E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0237422021219800E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2698292658278660E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6810112997472970E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3967941227028859E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3602788046825935E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5235592221738443E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8469782087370277E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3006041516282494E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8598900197730472E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5025758415276869E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2151724071429726E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8202557197168971E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9338757785762937E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4155347700989296E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1888493501905941E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1985304122249545E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3988367675874542E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7440272276635369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2177815139912127E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7906787164179150E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.4507284262776921E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1702860902573775E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   9.5368157815300947E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1224.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1249.0000000000000     
+ Time for GETMDF =   1249.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.100522140146253        2.1321825101923064        18.030171510908211        5.5688493352269139     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8513680577887568      LUMO=  -3.9959938633429508     
+ EGAP=   1.8553741944458060     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           5
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7201774728291541E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1101899992363107E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2703223110561765E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8406611876397054E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2820673766214004E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2684494787374998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5987696272783403E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1484845127147647E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3995327286423560E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2438808122222689E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7082868433423464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5939286842912033E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7713223346026439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1547756222095593E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6865596832604801E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3270371827589500E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0484548120470727E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3100026911475666E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6026695836551852E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2560035373794278E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1900168479269695E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3438791184225991E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6708253866525311E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1345831122454584E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7068160400368626E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3652617055992522E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0923514510707832E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7417271239509375E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9967871603182630E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6008018973763285E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4837308681433541E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5896934407197989E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8740660038550914E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3011899352720633E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8425558725443381E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4753615129592390E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1813638782776081E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4596439259575504E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5747898931055602E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0655508127283042E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8570563659922072E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8893663711903059E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1144906786906290E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4940060749933934E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9971474141122769E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5992810054044071E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2806824312150411E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0255576565754154E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2125991118786601E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5766271095668571E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2665688476949413E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2174925773963423E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3774042895728940E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7046664685670407E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1659401827633928E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7345285874270644E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3890539385386091E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1123944654300999E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.9084097876224178E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.1341785812251146E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7133546782495159E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5755170763328579E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6642944234444030E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9345772478706067E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3501904866662926E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8821799674384465E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5073799985998448E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2072183253053481E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6684060757468160E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7432504852481543E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2015370616563814E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9667336909919868E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   6.0000000000000000     
+ SCF error (MAXDQ) =   3.9779135541095911E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1858737870038567E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5516544432946375E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0436474734708554E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6367773802983265E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3109224816787446E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0550793572150496E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.5238371916318556E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8865246838356597E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5630722251009956E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4956038891541539E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6332048480858248E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9357849484767939E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3728907727615933E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9178991728097117E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5502266137445986E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2529866033617054E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0126122163001128E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1898932080548548E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6204819404447335E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3541615585572799E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3288705953159479E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4996450182234184E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8318458689113868E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2879476091475226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8529622280993863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5036860645523120E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2135847882177586E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.7799546239230040E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1157.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     10.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1183.0000000000000     
+ Time for GETMDF =   1183.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.140689981285114        2.1486346827288996        18.016748565196199        5.5679125467245383     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8486222229616214      LUMO=  -3.9935485430286315     
+ EGAP=   1.8550736799329899     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           6
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8824744042301944E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2205422699403057E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0347495153409998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3804050979397999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6704052233582640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5528729214123747E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8104964446925553E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3083702062053337E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.6218192322439222E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1879117334083809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4435385226847544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1704373993467492E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2257732329354916E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5145053464248335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9722314394421403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5544613259810269E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2298518985409679E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.7589456344193692E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7613066297832489E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.1832648429627213E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9325683758150163E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9387919029465479E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1476198355973040E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5168104502704125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0132917057491539E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6110336032104655E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2894639597860191E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0322719518951473E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2649354362640537E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6180533133675112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2997488038108997E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2443004928394146E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3991981949199612E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7224610774645441E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1805106538153041E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7464795423194346E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3988644689266749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1204519061447371E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9746023856918100E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1885434760332600E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7579745926794601E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6121280883326676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6943284498214268E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9591842887199959E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3703405727104609E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8986795868869422E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5208792736309817E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2182599928856064E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7585969749403034E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8169423600726873E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.2616497320533426E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0158299735869605E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0179004789919759E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2185319298605464E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5782136203744699E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0652970444956509E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6544298153675641E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3253085295872324E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0616666878959791E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5047497933032901E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8130001640298588E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4577991015491989E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3721959386289200E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5025424782730852E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8058901868632802E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2478188199670512E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.8007648705520296E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4426246863763481E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1557204082635053E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2588381406244480E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4175154907152319E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9424021259246729E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7608805786580888E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8142755620640401E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0557223418270496E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4481550120469819E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9613000112883583E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5714873846661703E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2590750664287498E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0086353974259055E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0820017345217821E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4757532669545981E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2034709874249074E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2045145143276841E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3979707936282466E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7466029450806673E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2199908578102168E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7947532349182893E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4506396084357220E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1724066162344116E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4716456899845980E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.6552097993953794E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.1951554997108360E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0069948187569935E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0549785751409217E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2820413053968878E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6489921367556235E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1408430583846894E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7345014313718821E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4017675908917226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1283196599265466E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1737728524776685E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1251.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1277.0000000000000     
+ Time for GETMDF =   1277.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.185008458301187        2.1668798968981102        18.001969159635813        5.5668613809083443     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8455898162715929      LUMO=  -3.9908521874271989     
+ EGAP=   1.8547376288443940     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           7
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8939869375197871E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2348265129210834E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1796093418031735E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5147970583337980E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7891682211974587E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6547652568864599E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8962536690965148E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3796179705063416E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0208445622330586E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6678458410861516E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8343887245504433E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4876803315063718E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4826428578638158E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7221163107382651E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1398051344090341E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6895834577823621E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3387249255147893E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0635678166703855E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.4670165469535874E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.7511254836061241E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3893901860613269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3062148503247855E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4430935748730462E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7543953978304003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2043110139424726E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7646021533757050E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4129166143739269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1315096641872913E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.0626272639671157E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2592315196740032E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8151080306600988E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6585204960258864E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7321208450347143E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9900377669367373E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3955643566608842E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9193179097154456E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5377729667420681E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2320902724738403E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8718138108466746E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9096061411654262E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3374684855510566E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0778455484845608E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0686062074968277E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2599748522876837E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6120719032185491E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0929473243391783E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6770024369172631E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3437281798367451E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0766917579729807E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.6272765376094185E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9128704316412382E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5391814468563894E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4384895758753373E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5565359102207594E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8498496895679182E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2835967117273981E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8298659920645832E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4662975500456810E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1749725414844647E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4153298491050919E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5447881275891859E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0459073303320565E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8448260958622313E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8823777526175718E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1111551113127689E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4931539055472740E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9979142784620763E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6010641701313943E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2830501106009251E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0282243945169967E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2401374612572909E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6035266144126581E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2920290372071577E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2410697176364920E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3988811765084392E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7239543953783141E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1830670604572333E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7496226689672767E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4022250027778682E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1236944708059582E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.0061069712987774E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2183148347448878E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7859939062154808E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6365800088210563E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7167824373796066E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9788616018322500E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3876012278378766E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9181212174146367E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5507817252569112E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2534195903413092E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0125900118396203E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1905593418696299E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6238126095186090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3547166700695925E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3337555766242986E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5016434196677437E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8309576904916867E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2932766796657233E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8535173396116988E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5006884623858241E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2186918141310343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8543395665728895E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1252.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1277.0000000000000     
+ Time for GETMDF =   1277.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.233462397626681        2.1869245251667304        17.985842659813542        5.5656930380440146     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8422707287066258      LUMO=  -3.9879045853794040     
+ EGAP=   1.8543661433272218     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           8
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7538191296780914E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1517290873994668E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6908405806839220E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2304625537944460E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6263749074008089E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5637603441257539E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8472664530098104E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3549058906421330E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0098909173874571E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6340257908880105E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8402760762499284E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5126394746275444E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5151206122230327E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7558781598369109E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1716919774483756E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7181815887967744E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3635832091085653E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0847416984405278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.6449153380074861E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8991703319420949E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5117550745054089E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4068571882105445E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5255712605319900E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8218063525820014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2592974316504311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8093862761414670E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4493493905254340E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1611221494289836E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.3031503753948641E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4544862096459497E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9735448156850168E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7870360599944206E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8363351795300815E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0745250134689428E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4640441385059830E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9748127717544861E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5827376165233886E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2685174148874268E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0166880095585640E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1485850400575544E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.5309983576788966E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2345524004238086E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1954831053736541E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3626895801219803E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6952178022732198E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1602462552117174E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7314698430581643E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3878065008299245E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1123597776219185E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9158760596674824E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   7.1463646111880053E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7280773013701491E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5912943003045825E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6801364844407658E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9498199216604348E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3644470159567277E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8952510227876473E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5191709445971924E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2177236996535612E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.7610155513905283E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.8242570200615091E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.2718379378878808E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0274722163123897E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0300225379041876E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2304912078728876E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5896007560533008E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0758832430800567E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6640679945112424E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3339660487332594E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0693577134901489E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5725759824129000E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8720407142564000E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5091398110107548E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4164871759733160E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5405611775729540E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8383806416343305E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2754309547678986E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8242318766681365E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4625256561373590E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1724976545224308E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.3993257621605153E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5357275974852200E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0419669267730569E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8437920341370955E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8842262739535727E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1137759037846990E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4967583556190220E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0020873847670373E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6043610884253212E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2871037569084365E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0328626842692756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2773787823953171E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6298078138515848E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3232973584727006E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2906789232688425E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4712233087930144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8074209623696333E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2762902673889585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8338663920758336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4847012508312218E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2009282457370318E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7211128036178707E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1252.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1279.0000000000000     
+ Time for GETMDF =   1279.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.286034863894670        2.2087753139930353        17.968379390330966        5.5644044798292827     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8386648650799913      LUMO=  -3.9847055268491474     
+ EGAP=   1.8539593382308439     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           9
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4741268363969606E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.7833792210610948E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6091395307876777E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5502478017422909E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1944090647053613E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2861843014021499E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6664151039131880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2352061928491143E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2928165855843403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0810968413548281E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4537861556847034E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2374217326690555E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3156498551911717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6089489572456159E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0618999523280834E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6351190091468126E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3000861627188165E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.0357848881770160E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2648394754913923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6024736231851122E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2791441849331378E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2238761513546663E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3812576439640196E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7077630366800776E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1690391606599135E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7378710955640031E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3926368015892976E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1161197842612935E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.9458835474953702E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.1707624105243895E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7481717941065824E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6079842581647767E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6940690584241764E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9614800216570814E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3742156307626772E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9034323741617953E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5260174397457860E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2234478314887554E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8087737709917633E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8640607537039386E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3049493781441868E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0549719454728859E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0528279487972441E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2493749024808949E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6052156476552568E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0887656337897909E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6747035691544454E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3427291478684822E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0765671487611428E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.6316979341916067E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9207585440267394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5489854933199467E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4491379913580431E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5673096032695639E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8602776147579334E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2933924093138103E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8388705447236475E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4744384824183498E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1822364864855217E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.4795171712291904E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.6009920579878099E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0947713542702786E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8870483215779359E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9186864864149129E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1422282553705827E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5196269515248559E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0204080630747967E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6201116004310734E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2991292486219663E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0417651186145349E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3536733086475579E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6988481428609248E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.3718740566921497E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3078096645388086E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4545744043157356E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7702129479223458E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2215340678144457E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7815393604792007E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4287349081598677E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1457435000750138E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1881613428768105E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3694161883963716E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9104499072759609E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7397197278087333E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   3.8003600266733883E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0483171542527998E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4445334645406547E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9613644042237866E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5735857061827119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2606138355408802E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0109912906841600E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1177287114542196E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5130123516610183E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2193804833677859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1902037395402658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3502089991088724E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6960655929997301E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1571633368466792E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7303936061807690E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3944401189291966E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1204370764517080E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9839247152667667E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1244.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1270.0000000000000     
+ Time for GETMDF =   1270.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.342707097538767        2.2324393466062808        17.949590649200296        5.5629924336733385     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8347721485502806      LUMO=  -3.9812548071252101     
+ EGAP=   1.8535173414250705     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          10
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0790271097165238E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2950453553326522E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0263012033358034E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5311780064590792E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5289273241348997E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8445121560959343E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3680027722346999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0297237432597139E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8501603059732972E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0487062280212278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7015116120574518E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6801381741513595E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8967545554481333E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2901172432643335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8166812873565696E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4448988313797706E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1515122609795370E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1910613253309847E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3446190348880336E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8743116249759808E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7014871378037171E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7647217734804173E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0157535469310659E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4164801556869620E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9367080037246964E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5524417000145618E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2445695376950283E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.9784385645396156E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0008421114996509E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4155091148432319E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1445022837270926E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1254214346864160E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3082853181376493E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6530475754071858E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1276143631343558E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7062606623152732E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3683637811734428E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.0973896467092459E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8008131537975487E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0580884470317073E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6604836196072483E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5396460923718962E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6407628445367379E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9198776840821949E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3417406613823744E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8780833088705151E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5062351921280026E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2080159805805124E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.6884543721031946E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7703106171611580E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.2319541749289442E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9981837335622004E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0086894470547918E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2151020734616509E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5786308865960450E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0681693246871191E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6587663465017499E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3304146673220885E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0670657024647312E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5584925813009249E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8644465667233590E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5057627346144500E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4160273215965162E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5419966959437943E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8409810060026075E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2787107756272462E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8277455104964702E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4660377356534582E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1759120344123630E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4320840027251052E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5655082198977652E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0685279024141892E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8677128994256691E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9045300326279175E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1319435933596651E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5122792735032817E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0152213231483529E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6165735416961979E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2967182883016903E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0401945971239002E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3442364129382440E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   6.6942229537403364E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3695492496785846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3070436106518173E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4548586214100396E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7725599593964034E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2229773577464584E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7834622667578515E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4321210883849744E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1479706074624119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2130747475493990E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.3865358274360915E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9310334421525113E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7544190806547704E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.8211656061548638E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0635494141506570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4609203563841220E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9693136010801027E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5742962489184720E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2618794897889529E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0149658891123181E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1135098639606440E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1246.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ Time for GETMDF   1270.0000000000000     
+ Time for GETMDF =   1270.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.403458447068978        2.2579240023078606        17.929488723261116        5.5614533974188864     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8305925254899469      LUMO=  -3.9775522313753617     
+ EGAP=   1.8530402941145852     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          11
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0244023134472524E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2650637906618272E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0769206863119347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2592941704819847E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6856318884768129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2753381066807901E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7646914333582302E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5507362349624962E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8860079308153956E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6180372826865046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6417651271625218E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8833781997184005E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2900105638723467E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8231017981817921E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4540518993211293E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1613320634484836E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2852876740101564E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.4299417841539039E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9489658529088274E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7653933324065534E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8186337832035733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0607786924985447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4538175665833606E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9675134181884602E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5777643225023397E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2653289147568358E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0148281065269771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1395883915202916E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5287218486975718E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2367978187195519E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2006112885850655E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3695048713422437E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7028690137154143E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1681436230824858E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7392193853993376E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3951577650939129E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1191658311204833E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9777479739261423E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2018151420216725E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7772075101603093E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6344188731062275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7176955824946845E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9823155101027510E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3924039793676855E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9191838118715054E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5395712726906652E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2350490985468809E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.9076297610523056E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9479762105094665E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.3759446389255459E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1148591140304234E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1032151454345467E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2916683601058594E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6406378861310031E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1183764520316117E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6994126772473805E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3633150164338304E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0936910488368312E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7739373544337695E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0387513595449036E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6467579501173759E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5300476703147297E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6341991638266791E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9155160508054223E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3389801206974425E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8764410025795542E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5053793767094703E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2077097100160472E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.6889896106233664E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7730555325672412E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2360228092472880E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0030468656814264E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0138137258338702E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2201397104358875E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5834689942882960E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0727619620686255E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6629786436794802E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3341328042315581E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0703415931345717E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5884632738952860E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8896666149953489E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5281335065160420E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4345194183392778E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5586644742124918E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8553825970334401E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2919000031151882E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8375745369780816E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4743539722417154E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1830314505800743E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4872998346318127E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.6194606180024493E-012  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0997873418955351E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   4.8987480738560407E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9390712913700554E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1552538359846949E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5321966745650570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0317081350640365E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6344703368531555E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3049561431444090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0540457395791236E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3888451740676828E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1237.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1264.0000000000000     
+ Time for GETMDF =   1264.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.468266296797687        2.2852369122191525        17.908086904279639        5.5597836445870916     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8261259707631750      LUMO=  -3.9735976195725402     
+ EGAP=   1.8525283511906347     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          12
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6101827632020189E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6170403096543726E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.9294762716841607E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4443472120317935E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0956219536546463E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4050124189150033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.5084142790139410E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0783267753939931E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9867833076612236E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1450831826895786E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4905653945972439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9781355887582563E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5747692383882850E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2558932485173813E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0029647244591544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0647831566693640E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4838450617887844E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2099907784430854E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1847101543091014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3601804137806113E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6975037056731210E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1651540053957419E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7376470597740834E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3944225413231592E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1189166343905654E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.9779953065249885E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2035259039981980E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7796197980852781E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6370842816667590E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7203569671628856E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9848316394076591E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3947043810146340E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9212403725710203E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5413804790309626E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2366215340620101E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.9211688420197675E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   7.9595436219825899E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3857645771214777E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1231505038273895E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1101798342602081E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2974943131591772E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6454938906184111E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1224083890380996E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7027486776122203E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3660655717728787E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0959528906617777E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7924818981122144E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0539169394479018E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6591147767903749E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.5401024051372474E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6423530413998151E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9221163488912794E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3442929375505628E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8807259305475554E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5088216009928601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2104569790949427E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7109016383711833E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.7905584205950618E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2499512232250254E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0139905560797615E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.0224330533078501E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2269442673538151E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5887803012381028E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0768127217962729E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6660790524980484E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3365881734728191E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0722482901570629E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6017704070684431E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.9005845482195127E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5357052275439855E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4408721144861829E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5624836414172023E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8579028032993392E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2926616161100810E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8391443923349016E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4752910004744990E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1835310509411556E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4943608530684287E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.6166850604408864E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.1095573045122364E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9008797020633210E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9313441391186643E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1535662969872646E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5296875705294042E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0305312986579338E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6286305637436271E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3055334591172141E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0467182676165976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4010576273385595E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7339467335614245E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4078963529491375E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3391956694449618E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4812153160146408E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7964297544258443E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2446489111871415E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8003376567321538E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4395151737289780E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1635137298071641E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2792440398170584E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1213.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ Time for GETMDF   1239.0000000000000     
+ Time for GETMDF =   1239.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.537105990300592        2.3143859114247722        17.885399505578739        5.5579792301810338     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8213724934158764      LUMO=  -3.9693908117964840     
+ EGAP=   1.8519816816193924     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          13
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.9380658018798336E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4534066900638880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8950121011903640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9096509381832938E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2804414621876425E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7389532735038244E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0758550223405372E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3040060246735123E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1047781157944598E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2782047521685556E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6977485263702796E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2825306380626067E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.8023583692041782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5655294825338615E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8862389608949073E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6095717437077965E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6286115361106042E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8681836639510294E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2744528179519108E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8081864376240375E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4403307733834581E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1490596796726038E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2357541103815777E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4216409906568970E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9606237803322415E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7852920053159664E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8405667499574747E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0816682270451423E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4723218479127951E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9832208271175489E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5907342174603656E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2758351815023161E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0232202893867282E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2059059924866062E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5806754556696490E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2771999747847076E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2318239334981911E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3934677778901801E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7211518482950225E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1820019324714224E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7496491766522126E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4078980692389109E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1386345288855182E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2085606251401941E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4472972455552622E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0229562781621837E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8711184641447858E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9396614304187949E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1864218930088839E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5772973200055560E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   2.0847042980776109E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6863402785283199E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3641694440735819E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1036083491511306E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9286668059074259E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2241074233758695E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8453214490938876E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7299937300238071E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8277154779109424E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0977604925652713E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5071801301734808E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0293324798359436E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6426674465108704E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3297685175217566E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.0765468516638066E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7160656470075537E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0572947485914028E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7145554954729505E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6277526255522616E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   3.7477632108817716E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0354441182822711E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4586344071764188E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9915613602705662E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6133350211333664E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3070178273011379E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0590306409596906E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5802920324340448E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9527716917150428E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6343485432819307E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5655257352450462E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7013170306465781E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0000446571420980E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4318880242901741E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9716339672015692E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5980661238756966E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2960299500264227E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0509260128799269E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.5209617139980764E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8968164512739349E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6017412930486898E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5383696800627149E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6861624863604447E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9920510513647969E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4277246879478298E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9714230248268905E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6037171590710386E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2961853812498703E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0582645870726992E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.4909856923331972E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1221.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1246.0000000000000     
+ Time for GETMDF =   1246.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.609950749620715        2.3453789870091533        17.861441879155276        5.5560359970604951     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8163321427609969      LUMO=  -3.9649316739067570     
+ EGAP=   1.8514004688542398     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          14
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.7526362801672040E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9767182338175129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6687462576698859E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2567261495776147E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3917972545074431E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6116279022796505E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3498059585010971E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4636238048368906E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5576726717113640E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.8986151009092733E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4170302955052172E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0634610614324025E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0258254788634353E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0909234998240969E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6481028350586762E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5662889261600661E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7506282271883009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1322022606296009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6607195903683980E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2993120048987450E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0208198917394107E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0513341306209796E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.3728366497262101E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0606776766937145E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0305495709880290E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2186531707667498E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5764414138818026E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0667717044453582E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6610758182267205E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3372679333878423E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0781902061163251E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7045154828491178E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0355537340471841E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6924076119457823E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6098213335454830E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7577613265504795E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0750689650194118E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5150615712288271E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.0561040414701637E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6802492475154196E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3726492542609492E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1210475336920211E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1534617885358216E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4723847443003422E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0990056782728175E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9773261401320212E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0614447693876343E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3137564470209213E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7034818605997657E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2054409742899850E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7990450018601223E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4674644388534830E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1969506941156283E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   9.7627189665772107E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9626032434276794E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4942892175068323E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2966561137068879E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3198373766983877E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5231518813461093E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8733909696043725E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3480003497056146E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9201074064056911E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5701566713488546E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2839536100983651E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0498962810245871E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5849749531519137E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0196037871284034E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7396509767215775E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6929737873568911E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8370795429898408E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1371161224313937E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5648583257265045E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0969659342284785E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7144197173024622E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4015466565098222E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1457768067657526E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3664520584013644E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6573414276026597E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2599925243489452E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1164517067547877E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1825987118215835E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4188873954121846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7944424552117653E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2846058378434009E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8671508783540958E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5259016272750614E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2473688748571021E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0197065414274675E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3317797106019498E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8121064344950355E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5707660706616480E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5488057764941914E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7182479317721118E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0366820169547282E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4843460622037128E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0297097336197112E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6564527527407336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3533618670180658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1097789354153065E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.0327745283502736E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1224.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ Time for GETMDF   1251.0000000000000     
+ Time for GETMDF =   1251.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.686771590638671        2.3782242186242653        17.836230433088293        5.5539495829127059     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8110050148531647      LUMO=  -3.9602201035765905     
+ EGAP=   1.8507849112765742     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          15
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2734690781073255E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8820079613111105E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9075432715786071E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0786100816153628E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9494916898641357E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2487815414905512E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1103345149391437E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3525762971062818E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5970220595671343E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6807133716222342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0460855021220414E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5702035178832841E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2113700147453610E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3927950384320447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.3181389851240120E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7275795451561251E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5016695222166447E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5519751366952512E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8126782173898413E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2345257697398146E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7804558731238096E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4224235972193355E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1390883491668724E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1412140434954381E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.3496151227203654E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9189536018022793E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7737456844165749E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8550561003436457E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1166677958438527E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5221893267257656E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0428583229481490E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6558640651975765E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3430595088292918E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0899673289488376E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.8500858852480491E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1890173725108752E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8419187798364192E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7488070531453985E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8613437580714560E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1405207312484862E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5548216153747916E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0787563026480882E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6916892786600357E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3769017670473005E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1208388805972191E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1250432210365773E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.4297244245791205E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0499483978126989E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9268334523233648E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0125251121736483E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2681222728037085E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6619940363126204E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1684130824262127E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7664479434742475E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4390706293276878E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1724234139087741E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.5522748599918827E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7830231148823259E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.3417215923067261E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.1675469459055989E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2109262743394993E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4315131847151292E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7964727200568973E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2790347387058318E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8573966809043441E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5138225117894422E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2338325916516624E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0056740995523228E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1971851528805928E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6817740229652145E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4466198218250383E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4400227938723447E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6194591768179407E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9506808107981897E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4054824798724894E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9611112733741720E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5989376489500273E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3036161039536864E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0628775637400167E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6663010101517557E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0660921558385326E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7623461557909650E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6981307733062749E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8315572936653552E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1244784537420855E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5479618415147343E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0775492437508092E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6945223002551302E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3818834965206861E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1271539257506902E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1882057517977955E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4977801745035322E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1121108174688743E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.9840132021472527E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0749625895841746E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3170133306725802E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7113866707395573E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2044588376957108E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7975620991705910E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4660495040175192E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1954881529163686E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7144514654701197E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1255.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1281.0000000000000     
+ Time for GETMDF =   1281.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.767537235066232        2.4129297210731311        17.809782649035924        5.5517154278530780     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8053912593467443      LUMO=  -3.9552560366809097     
+ EGAP=   1.8501352226658345     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          16
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5333805648860777E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.6241752464352182E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0970372584363552E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9066106711702631E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5372342830056738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6739946099912917E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1241995219881673E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6965694793873496E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3764649065235481E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8324642069631487E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7856423413274989E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1130768888599771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6427182030409604E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2827536661175198E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0058505624899183E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.9178061904716657E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2549778739096062E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9575222736408797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9408762926407270E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1411324045160782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5097326694534239E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0095850516876901E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6122079693148272E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2956208536585301E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0427780202104664E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4039988783590758E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7809611663527392E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4770419258831637E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4278781693440905E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5825447012305389E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9006226878180996E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3499412888927651E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9048293363743696E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5447552905722972E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2532647389873475E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0171468379782667E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2577788740323399E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7060248387651455E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4472228894208996E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   4.4256888431792873E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5964308531255540E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9230647446976121E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3761459622129166E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9318300747972472E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5707965195232987E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2773827962053730E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0388862936583365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4500054287062198E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8736079161801911E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5917604657729214E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5493140476970950E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7014766696152890E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0118531890721556E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4508753804219907E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9945060159010097E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6232128752236008E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3211157168235843E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0753001600249945E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7527045611324183E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1248862365536070E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8001065061930035E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7218765564238652E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8442887762002442E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1299586256139378E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5484787613549997E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0751226292858860E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6897659937953335E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3760379502514297E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1206039429723091E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1263308021893863E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4329153942898074E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0539151469640728E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9310311389660910E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0165692993809898E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2719005282899616E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6653435014623028E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1713597586625610E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7689738562864932E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4412404603092455E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1742762318078803E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.5671137678721152E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7952977406425816E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3529514982008095E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.1764370567752849E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2176484527089997E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4384162184153411E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8014479624971500E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2832735702138507E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8615331498494925E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5171863765317539E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2363332579923281E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0078049506034858E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2134299361769081E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6924243924404436E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4606319466188324E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4467762805311395E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6266545322405364E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9558577807620168E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4146240562572530E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9767520953450912E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6070478281449141E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3108403251749223E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0668133043623129E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7041485130612273E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1278.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1304.0000000000000     
+ Time for GETMDF =   1304.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.852214018356442        2.4495035839482422        17.782117099998853        5.5493287827011564     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7994910867822735      LUMO=  -3.9500394540839707     
+ EGAP=   1.8494516326983028     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          17
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6526505443531292E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0472521076578811E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7115334838678820E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3594199407641643E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8761631258169551E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9312222529166423E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3217631317439249E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2292470317145714E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5753580630834030E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7765519258446965E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5330535267874552E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6558701705470256E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0246349438535205E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5617370546117115E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2163993233871295E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.5483987999855913E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5416252574678211E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9853803468845612E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7679777638309773E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8090184197869803E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0495174303757366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4454469682355651E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9634414512248455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5778869386640082E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2689087828254841E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0209514381021023E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2175570241815876E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6160797973502383E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3493642238056083E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3290042103238946E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5054153431079982E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8400399887384964E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3020502081250171E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8667489288803907E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5143155626118343E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2288180049058184E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.9743187609302453E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0982160055587116E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5764833434567294E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3417773437924865E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3396671167705847E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5261251885021494E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8655165618118872E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3289819395255762E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8931380740827564E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5390299101802896E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2512862490599019E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0174377584881711E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2736648088221898E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.7285951144135936E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4724955900198324E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4512193597689986E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6207925435682853E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9454944150408835E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3963019013528708E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9496319003664553E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5863192981413476E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2907880209134248E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0503761416202906E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5478956135531803E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9566300497925226E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6619061661322689E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6084004390323230E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7511227457542873E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0534839101648004E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4857230718211554E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0236395892325731E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6475396602544379E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3414056532212726E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0922125426304774E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8936136233286334E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2422268182492644E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8977367434209782E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.8031245647450760E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9117298289426117E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1860070137668117E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5950697146726043E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1137747108213034E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7218615422365247E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4027012884554324E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.1427092605487132E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3096752529220339E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5851880332322708E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.1809668494561265E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0356940839435538E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1031178454886685E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3440028524012178E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7256086276850056E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2205570715527756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8097634502112214E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4756418309502806E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2023715356690445E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7961638800825313E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.9865003499435261E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5124572401487058E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.3137494404609242E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3223202794706594E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5279557053513599E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8745894553594553E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3435697826812429E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9083623570281816E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5561996136170819E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2803091919977305E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0386136395368339E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.4277029799295633E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1279.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     10.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1303.0000000000000     
+ Time for GETMDF =   1303.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.940765794365934        2.4879538048801799        17.753253468006957        5.5467847179593992     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7933047762763641      LUMO=  -3.9445703887990522     
+ EGAP=   1.8487343874773119     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          18
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6220076416131990E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0359992809599206E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.7017460645424354E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4002593676741864E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9384517457204939E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.9991506103538281E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3872231323923678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.8216879489854136E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0922085952918046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2170845908428021E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9027646915790193E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9628567317208088E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2776357820575299E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7691329286928514E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3857547699180905E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0927433725149704E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6622368644428960E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8946130323821464E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5048755110975733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4057483945314502E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5324425015303973E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8360912648794923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2793299610857076E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8332596424031067E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4753191383887199E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1877628629530790E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   9.5655047829268369E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7052232005936361E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2077713143260382E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0019601733897190E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0307404058914642E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2483245204772970E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6179222623046172E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1099478701991359E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7005946730819232E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3706974975047359E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1048226791210425E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.9053862950549956E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1783004695902264E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7908037509601940E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7046542162032523E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8228174725762898E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1067077121971209E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5250674595689304E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0525646216018600E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6686607828830802E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3566986101221090E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1031633806446450E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9708806605415248E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2956984564775951E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9338076674464446E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8265103136380105E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9261309203730832E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1939427214133786E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5984774554288492E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1141694173110182E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7202394952953171E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3997966341605661E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1391168452945521E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2703859033704816E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5449000380700681E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1409314300320261E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9985130479157647E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0688591385062978E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3122905529481272E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6965569777104292E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1953990847478622E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7874924873595432E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4554435434632751E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1851494230441517E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.6510677227712449E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.8595963071137476E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.4010063915986848E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2133475314519728E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2463033089745750E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4588032438165328E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8174818034187865E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2953128286928859E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8698798065486244E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5233969641315070E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2412049166243833E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0113676562895080E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2405526846685007E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7158167915692957E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4722226749959191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4610648508580653E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6349367960042400E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.9624747099887827E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4141355581264179E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9682588892067088E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6041945549716274E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3078871319294194E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0667133842900967E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6958218403765386E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0858874323675991E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7848170698093782E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7059023344786510E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8409275759931916E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1292746172084662E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5588420271560608E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0818902157770935E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6979750938617144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3901102491331585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1295409052536343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2292840037089263E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1289.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     13.000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ Time for GETMDF   1316.0000000000000     
+ Time for GETMDF =   1316.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.033153837121802        2.5282882188005411        17.723212561532240        5.5440781335168730     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7868326836069377      LUMO=  -3.9388489335163421     
+ EGAP=   1.8479837500905956     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          19
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4452306164462136E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3028051595749339E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0722843244838121E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0277989734323061E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7200052979032829E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8726573259049140E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   1.3153445381703932E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.4249150174108287E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8833316176908355E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1162013369743242E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8625610177267511E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9555541567827248E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2871237282817702E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7862342465302383E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4053833079064049E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1122028101140380E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8419374772330528E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0539715707029771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6426691488198344E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.5229304526994696E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6309725763628009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9182845435071769E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3475100939363003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8895866805257455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5217163635616870E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2258977509338465E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8784377395855216E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9617032071599425E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4177890204408783E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1738105864007622E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1712819325301354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3632105156389258E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7118024037431354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1866400485848203E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7632298399128388E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4218409196686821E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1465745997085719E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2461755052397621E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4564156826717465E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0132069679141864E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8494259252684913E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9109552818494819E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1541618183972275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5438647921482982E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0516977228268729E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6547878534112215E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3392848963178494E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0891866719653365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8587085556035561E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2056839495182601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8615852061016938E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7685756010551472E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8796691081977031E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   3.1566910307923024E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5686212490327875E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0902470865280520E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7010787889404355E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3844571045140697E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1268392552388207E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1721759076790477E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.4663762950066825E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0781883970406625E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9484035757885181E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0288561375945164E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2803735283692959E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6711083345176689E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1751325185448422E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7713506217376107E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4426124739230772E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1749403672212111E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.5700058988512637E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7953066224267786E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3500205094157991E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1729842631687006E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2143255551962966E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4336200549489604E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7976876371127446E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2795987320023414E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8575452287450389E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5137302522560958E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2335665822149622E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0053990973091231E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1944118157650792E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6800565079461194E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4443782815383202E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4377279628804445E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6178282591947664E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9505620169345548E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4045987423448878E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9610646440071378E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5984213952435766E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3039125335012614E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0624945367965211E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6690654654830723E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0711214661400845E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7618354531996374E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7054582452688010E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8368197508020785E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1332714200971168E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5520696667058473E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0842216841288064E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6948664693927640E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3872236692691331E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1330936189324348E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2359453418566773E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1295.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1320.0000000000000     
+ Time for GETMDF =   1320.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.129336740080504        2.5705144232148416        17.692016332465844        5.5412037691306244     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7800752497006238      LUMO=  -3.9328752484988860     
+ EGAP=   1.8472000012017378     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          20
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1387614565108395E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3988203278099185E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8812195788485724E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2763204154802050E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2408954968884398E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5633437176996168E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1126974720780947E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0749151223957760E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9673200422705186E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4824535678578137E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4153236394840469E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6337566802991930E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0513186982418219E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6105593461035461E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2725935514845688E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0105835647000738E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0562923287619270E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4415141086238137E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1620616199121727E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1438321286557667E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3307434443852202E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6797854630888907E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1576067794404352E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7381118831982789E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4007352641343118E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1291776556676680E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1046423134066856E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.3423170234843127E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9218143697581382E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7765524289200556E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8530333297259745E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1082255298464645E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5074883713838148E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0229194128695838E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6320338933617506E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3167071912789652E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0623258830388949E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5710559005747200E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.9154220816436407E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5797001974333682E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5020565808684410E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6326137564657301E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9311359250883129E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3651651925860051E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9085174307598152E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5400693231804041E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2427800322178939E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0029018282509128E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0934395185749963E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.5315854724801170E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2712704423640844E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2542541489609675E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4601156273517120E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8159811926720124E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2919243503061182E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8655272326917327E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5185640189763205E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2362139090171809E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0064296618317314E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1941093910131713E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6718813807042920E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4327867760051163E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   4.4240952012941648E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6029206285093096E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9343439900131330E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3899804357796484E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9467173428822093E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5857674062758065E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2918230929415131E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.0524278115653374E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5744289446409994E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.9862970963896487E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6925808511465448E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6387971242012327E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7802383445750820E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0807989492842580E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5108781720462048E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0465473760111763E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6681378500749133E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3598089321220641E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1085510287500711E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.0375817940469005E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.3680062051550976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0075056040886921E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8983594957974219E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9939607177075231E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2569946739613442E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6561863819551945E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1664114946418067E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7664980589415791E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4414691662523182E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1755041384731157E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.5889962636874770E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8207440523669902E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.3860028376439004E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2050586063501214E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2466030691912238E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4657832159723512E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8368418725222000E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3094859358252506E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8796075806903900E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5413226250871048E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2572165530855273E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0201839373280563E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2966966630237948E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1288.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1313.0000000000000     
+ Time for GETMDF =   1313.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.229270313268373        2.6146396994579257        17.659687892461083        5.5381562157147517     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7730330095148288      LUMO=  -3.9266495698409383     
+ EGAP=   1.8463834396738905     
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin b/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin
new file mode 100644
index 0000000000..5d2f590449
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin
@@ -0,0 +1,12604 @@
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           1
+ KON = 0 ...
+ Time get H   21.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1179006122534787E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2447467007814534E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0816438347235344E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3541892482555884E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9509785697172717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0217877225321459E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.1283384995294270E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8857903898993342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0564428112801458E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4925999542780843E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1018006857121954E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2562356612081444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2673819033465250E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8097138121816485E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7242763888167829E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9047346227661919E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2786206882452475E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7955823320647823E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4199482018417697E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1259699044030569E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9473541806661672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1213525421054413E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6749876171657831E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5266252177711408E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6132141087996672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8856776106422899E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3055792151005505E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8426685193251302E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4730467321477647E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1777771564691619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   9.4182061727288158E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5321245240900225E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0242121402431792E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8184609591217509E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8542122204887619E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0830280817184530E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4662119013640904E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9728393274576206E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5781907292122810E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2625025691548331E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0099708624977666E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0795737655847688E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4635387486688956E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1707575776660519E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1365630032430545E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3092266038536877E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6473669700877167E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1178875764249483E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6943083824827454E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3554480871036390E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0843613340583147E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6749301075883523E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9399905822109531E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5520219532922965E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4416550437631486E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5533602726900426E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8427258325081084E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2876731620158353E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8449095584571751E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4879797394229399E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2002083771278649E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6816576977687419E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8105422129937097E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3016569740170780E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0846737931209418E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1030223663085508E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3112024233616921E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6724211732442882E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1570967234652016E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7412216113399381E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4056844577226002E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1348233464048008E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.1638918675585046E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.3998918104223321E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.9749205583159437E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8257398077566904E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8987146844249310E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1509794773398880E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5465074493524753E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0575208203865714E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6626144905274032E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3443024471371245E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0871969990944308E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7865270614884139E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1010974878049637E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7389648588923592E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6419534882602420E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7562175592142921E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0372371284670407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4591439995447217E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9827472996780671E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6064927166326015E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3059553438665716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0523804050421859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5276230521458274E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    111.00000000000000     
+ Doing XBO ...
+ RESIDUE=   3.8005815116873233E-004
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   160.00000000000000     
+ Time for GETMDF =   160.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.005048920306102        2.0935268126760067        18.062222038862252        5.5709977791022096     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8578873450050475      LUMO=  -4.0018256631440954     
+ EGAP=   1.8560616818609521     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           2
+ KON = 0 ...
+ Time get H   22.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2354266265797200E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3405462810540687E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1593385865170678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4169822202652060E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4572542919246771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4292955084366277E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4559609230998554E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1489679231122558E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2677255553027464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6621470221589441E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2378126028145253E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3470694668473797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1420826205814691E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5110026863980366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2864668555742114E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3553730673041571E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6398126919069398E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0850622499013483E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6519403979620151E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3118814429891046E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0437127472950891E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3151132903580560E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6315202884581481E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2930499754300087E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2272985543156949E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3776910515204150E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6997799731365291E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1584966094501112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7260801552509974E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3804986547238940E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1042323504462104E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8332865599838328E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   7.0666313689571325E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6535855996742157E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5232618228752131E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6190273378089444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8956188358186807E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3168514662330608E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8537901946835689E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4832944450482444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1868548233096021E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4966544628150018E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5988152437034273E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0802738843790394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8652144757355131E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8929816037480691E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1150418688952186E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4925664199315634E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9944845552899437E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5959376709062667E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2770324131494704E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0218557111585369E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1766842185970745E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5428460427341406E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2354922619457511E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1893655211566738E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3522802311836131E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6824724663754296E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1464927613124019E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7176182698364073E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3744312354901922E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0998120192340366E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8007934273548472E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0424044373851302E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6354143573855708E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5094483702712296E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6085534560470478E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9045665872473592E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3448964991956700E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8932266865334668E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5286127919011960E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2342682431665253E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9666053188229853E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0485174080990873E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4998117998982252E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2506776704319691E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2399528332737191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4244385105353103E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7668534130498301E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2354118556222602E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8055001937966608E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4592549391068133E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1793566123685650E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5305985325921938E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7040596124788863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2210236961846022E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0289772346445716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0616399132886727E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2857050413781508E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6596502777920250E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1501689317915407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7308376953906190E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4063195052926858E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1362022434013852E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1693319603791679E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    111.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   161.00000000000000     
+ Time for GETMDF =   161.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.032690592773982        2.1046338692736910        18.052915274706507        5.5703897640696782     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8560004927566895      LUMO=  -4.0001322257540428     
+ EGAP=   1.8558682670026467     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           3
+ KON = 0 ...
+ Time get H   22.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0101272192330146E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4685324517925746E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1985585638035783E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7679393803179408E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8567781548657347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2690948087989984E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8443040460295386E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2842267395946116E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5490749567389521E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3502136362728585E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5055701399567809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8990421547360192E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4556326212944448E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1261646950599946E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7784275739632989E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8838942954618787E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4237691996306125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2891040054504614E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4014882348776254E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7034791358904187E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1523147536228748E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7157125040467847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3690087716344834E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0931733372077090E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7340393566393004E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9811245755335705E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5818071258428859E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4640536902562644E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5707823269337524E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8566515408723347E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2855798200716038E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8288146368394820E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4634194396290212E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1710825831290350E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3717587446029427E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5000822641335674E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0023270953557528E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8037459721150810E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8445515437857125E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0769152137288813E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4625709715841992E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9709009069224237E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5774047579242279E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2624773826352964E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0104292225143752E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0870456109494171E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4725489190564645E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1803889400403591E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1462057343011338E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3184917258566315E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6560239119177709E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1258119042855128E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7014486264343986E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3618042693508414E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0899625424443116E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7238873902606429E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.9824901416382090E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   5.5887185990144417E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4731631732020105E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5803104925236084E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8656710338026414E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   2.2936939014783775E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8358783382410593E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4694474526066870E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1761660534403973E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4142293960430834E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5352324380162372E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0314442329456597E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8277581932154590E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8642200550498274E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0930435990228489E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4971325007783207E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0164547809287114E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6283152604046336E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3149870081718973E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0620626600399419E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5778273373193770E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9287575676924007E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5972448897989580E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5214831878581663E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6522784796488850E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9510616172956361E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3838375717843974E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9266033213227729E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5569878719645658E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2580825270447349E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.0168310637936884E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2183149174852588E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6394667541658237E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3695936585995696E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3461900745001003E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5116354268893701E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8351765379852623E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2929436127583358E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8532952950067738E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5030199307375369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2111422975635833E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7744035087998782E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    107.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     22.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   151.00000000000000     
+ Time for GETMDF =   151.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.064518404473738        2.1175174146051221        18.042229576574641        5.5696743037874175     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8538274394796037      LUMO=  -3.9981883568235874     
+ EGAP=   1.8556390826560163     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           4
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   1.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4205850064413328E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1311928160184852E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9522408197791865E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9428529829172998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6586674600170834E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8270936755555578E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2803393166451738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1464709270550060E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6547561242424891E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9237470867069533E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6975529295601994E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8124484311309317E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.1622590544367881E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6770542346056239E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3099688839779411E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0290018460912265E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1187193573528660E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4276057006873444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1022495743513474E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0584271249644033E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2331752457759322E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5787858653147921E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0586960165491774E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6446197725450418E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3145074711173876E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0510662877161181E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4066917389602480E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7253777156217609E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3812236093797594E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3062603833909918E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4463623168612401E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7583719566237619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2078438264294675E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7672654502032259E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4146495117550728E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1324169502113790E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0650859707608333E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2567770703635404E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8092575794255197E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6505196671375870E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7229368454738676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9803867951372354E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3859539366455351E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9100892689749571E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5291399901862235E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2241726876638381E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8003131832058443E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8458306740358807E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2811583712019115E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0285432262597851E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0257448485903069E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2229406254913329E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5802394221230429E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0657101584831139E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6537912816971811E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3240182950013946E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0600070821098484E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4864497651437887E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7943068948750351E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4395832282949641E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3550114625645620E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4866889375706478E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7915214584339765E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2349617712080772E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7893846404604119E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4326386743590547E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1470187022410983E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1834984061733849E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3528605426531612E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8870130992261238E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7134274261395603E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7737946101401576E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0216629198775991E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4193047565290726E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9430212994109297E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5693091270918558E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2674128413436847E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0237422021219800E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2698292658278660E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6810112997472970E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3967941227028859E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3602788046825935E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5235592221738443E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8469782087370277E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3006041516282494E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8598900197730472E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5025758415276869E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2151724071429726E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8202557197168971E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9338757785762937E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4155347700989296E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1888493501905941E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1985304122249545E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3988367675874542E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7440272276635369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2177815139912127E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7906787164179150E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4507284262776921E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1702860902573775E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5368157815300947E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    80.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     19.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   115.00000000000000     
+ Time for GETMDF =   115.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.100522140146253        2.1321825101923064        18.030171510908211        5.5688493352269139     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8513680577887568      LUMO=  -3.9959938633429508     
+ EGAP=   1.8553741944458060     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           5
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7201774728291541E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1101899992363107E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2703223110561765E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8406611876397054E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2820673766214004E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2684494787374998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5987696272783403E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1484845127147647E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3995327286423560E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2438808122222689E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7082868433423464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5939286842912033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7713223346026439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1547756222095593E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6865596832604801E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3270371827589500E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0484548120470727E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3100026911475666E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6026695836551852E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2560035373794278E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1900168479269695E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3438791184225991E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6708253866525311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1345831122454584E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7068160400368626E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3652617055992522E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0923514510707832E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7417271239509375E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9967871603182630E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6008018973763285E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4837308681433541E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5896934407197989E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8740660038550914E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3011899352720633E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8425558725443381E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4753615129592390E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1813638782776081E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4596439259575504E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5747898931055602E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0655508127283042E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8570563659922072E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8893663711903059E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1144906786906290E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4940060749933934E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9971474141122769E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5992810054044071E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2806824312150411E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0255576565754154E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2125991118786601E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5766271095668571E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2665688476949413E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2174925773963423E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3774042895728940E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7046664685670407E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1659401827633928E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7345285874270644E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3890539385386091E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.1123944654300999E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.9084097876224178E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.1341785812251146E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7133546782495159E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5755170763328579E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6642944234444030E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9345772478706067E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3501904866662926E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8821799674384465E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5073799985998448E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2072183253053481E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.6684060757468160E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7432504852481543E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.2015370616563814E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9667336909919868E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9779135541095911E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1858737870038567E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5516544432946375E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0436474734708554E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6367773802983265E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3109224816787446E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0550793572150496E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5238371916318556E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8865246838356597E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5630722251009956E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4956038891541539E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6332048480858248E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9357849484767939E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3728907727615933E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9178991728097117E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5502266137445986E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2529866033617054E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0126122163001128E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1898932080548548E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6204819404447335E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3541615585572799E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3288705953159479E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4996450182234184E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8318458689113868E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2879476091475226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8529622280993863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5036860645523120E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2135847882177586E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7799546239230040E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    81.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     19.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   115.00000000000000     
+ Time for GETMDF =   115.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.140689981285114        2.1486346827288996        18.016748565196199        5.5679125467245383     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8486222229616214      LUMO=  -3.9935485430286315     
+ EGAP=   1.8550736799329899     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           6
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8824744042301944E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2205422699403057E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0347495153409998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3804050979397999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6704052233582640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5528729214123747E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8104964446925553E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3083702062053337E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6218192322439222E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1879117334083809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4435385226847544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1704373993467492E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2257732329354916E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5145053464248335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9722314394421403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5544613259810269E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2298518985409679E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7589456344193692E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7613066297832489E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1832648429627213E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9325683758150163E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9387919029465479E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1476198355973040E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5168104502704125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0132917057491539E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6110336032104655E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2894639597860191E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0322719518951473E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2649354362640537E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6180533133675112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2997488038108997E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2443004928394146E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3991981949199612E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7224610774645441E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1805106538153041E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7464795423194346E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3988644689266749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1204519061447371E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9746023856918100E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1885434760332600E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7579745926794601E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6121280883326676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6943284498214268E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9591842887199959E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3703405727104609E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8986795868869422E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5208792736309817E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2182599928856064E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7585969749403034E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8169423600726873E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2616497320533426E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0158299735869605E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0179004789919759E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2185319298605464E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5782136203744699E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0652970444956509E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6544298153675641E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3253085295872324E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0616666878959791E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5047497933032901E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8130001640298588E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4577991015491989E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3721959386289200E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5025424782730852E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8058901868632802E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2478188199670512E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8007648705520296E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4426246863763481E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1557204082635053E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2588381406244480E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4175154907152319E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9424021259246729E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7608805786580888E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8142755620640401E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0557223418270496E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4481550120469819E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9613000112883583E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5714873846661703E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2590750664287498E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0086353974259055E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0820017345217821E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4757532669545981E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2034709874249074E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2045145143276841E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3979707936282466E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7466029450806673E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2199908578102168E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7947532349182893E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4506396084357220E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1724066162344116E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4716456899845980E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6552097993953794E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1951554997108360E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0069948187569935E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0549785751409217E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2820413053968878E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.6489921367556235E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1408430583846894E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7345014313718821E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4017675908917226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1283196599265466E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1737728524776685E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    81.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     19.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   115.00000000000000     
+ Time for GETMDF =   115.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.185008458301187        2.1668798968981102        18.001969159635813        5.5668613809083443     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8455898162715929      LUMO=  -3.9908521874271989     
+ EGAP=   1.8547376288443940     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           7
+ KON = 0 ...
+ Time get H   14.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8939869375197871E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2348265129210834E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1796093418031735E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5147970583337980E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7891682211974587E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6547652568864599E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8962536690965148E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3796179705063416E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0208445622330586E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6678458410861516E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8343887245504433E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4876803315063718E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4826428578638158E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7221163107382651E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1398051344090341E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6895834577823621E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3387249255147893E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0635678166703855E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4670165469535874E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7511254836061241E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3893901860613269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3062148503247855E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4430935748730462E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7543953978304003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2043110139424726E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7646021533757050E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4129166143739269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1315096641872913E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0626272639671157E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2592315196740032E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8151080306600988E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6585204960258864E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7321208450347143E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9900377669367373E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3955643566608842E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9193179097154456E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5377729667420681E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2320902724738403E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8718138108466746E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9096061411654262E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3374684855510566E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0778455484845608E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0686062074968277E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2599748522876837E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6120719032185491E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0929473243391783E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6770024369172631E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3437281798367451E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0766917579729807E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6272765376094185E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9128704316412382E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5391814468563894E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4384895758753373E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5565359102207594E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8498496895679182E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2835967117273981E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8298659920645832E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4662975500456810E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1749725414844647E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4153298491050919E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5447881275891859E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0459073303320565E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8448260958622313E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8823777526175718E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1111551113127689E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4931539055472740E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9979142784620763E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6010641701313943E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2830501106009251E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0282243945169967E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2401374612572909E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6035266144126581E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2920290372071577E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2410697176364920E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.3988811765084392E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7239543953783141E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1830670604572333E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7496226689672767E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4022250027778682E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1236944708059582E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0061069712987774E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2183148347448878E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7859939062154808E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.6365800088210563E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7167824373796066E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9788616018322500E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3876012278378766E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9181212174146367E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5507817252569112E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2534195903413092E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0125900118396203E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1905593418696299E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6238126095186090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3547166700695925E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3337555766242986E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5016434196677437E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8309576904916867E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2932766796657233E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8535173396116988E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5006884623858241E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2186918141310343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8543395665728895E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    133.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     29.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   176.00000000000000     
+ Time for GETMDF =   176.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.233462397626681        2.1869245251667304        17.985842659813542        5.5656930380440146     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8422707287066258      LUMO=  -3.9879045853794040     
+ EGAP=   1.8543661433272218     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           8
+ KON = 0 ...
+ Time get H   21.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   1.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7538191296780914E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1517290873994668E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6908405806839220E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2304625537944460E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6263749074008089E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5637603441257539E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8472664530098104E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3549058906421330E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0098909173874571E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6340257908880105E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8402760762499284E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5126394746275444E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5151206122230327E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7558781598369109E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1716919774483756E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7181815887967744E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3635832091085653E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0847416984405278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6449153380074861E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8991703319420949E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5117550745054089E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4068571882105445E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5255712605319900E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8218063525820014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2592974316504311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8093862761414670E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4493493905254340E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1611221494289836E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3031503753948641E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4544862096459497E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9735448156850168E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7870360599944206E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8363351795300815E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0745250134689428E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4640441385059830E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9748127717544861E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5827376165233886E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2685174148874268E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0166880095585640E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1485850400575544E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5309983576788966E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2345524004238086E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.1954831053736541E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3626895801219803E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6952178022732198E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1602462552117174E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7314698430581643E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3878065008299245E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1123597776219185E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9158760596674824E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1463646111880053E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7280773013701491E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5912943003045825E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6801364844407658E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9498199216604348E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3644470159567277E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8952510227876473E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5191709445971924E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   1.2177236996535612E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   9.7610155513905283E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8242570200615091E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.2718379378878808E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   5.0274722163123897E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0300225379041876E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2304912078728876E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   2.5896007560533008E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0758832430800567E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6640679945112424E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3339660487332594E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0693577134901489E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5725759824129000E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8720407142564000E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5091398110107548E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4164871759733160E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5405611775729540E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8383806416343305E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2754309547678986E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8242318766681365E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4625256561373590E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.3993257621605153E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5357275974852200E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0419669267730569E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8437920341370955E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8842262739535727E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1137759037846990E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4967583556190220E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0020873847670373E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6043610884253212E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2871037569084365E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0328626842692756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2773787823953171E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6298078138515848E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3232973584727006E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2906789232688425E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4712233087930144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8074209623696333E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2762902673889585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8338663920758336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4847012508312218E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2009282457370318E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7211128036178707E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    120.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   170.00000000000000     
+ Time for GETMDF =   170.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.286034863894670        2.2087753139930353        17.968379390330966        5.5644044798292827     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8386648650799913      LUMO=  -3.9847055268491474     
+ EGAP=   1.8539593382308439     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           9
+ KON = 0 ...
+ Time get H   21.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4741268363969606E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7833792210610948E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6091395307876777E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5502478017422909E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1944090647053613E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2861843014021499E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6664151039131880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2352061928491143E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2928165855843403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0810968413548281E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4537861556847034E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2374217326690555E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3156498551911717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6089489572456159E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0618999523280834E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6351190091468126E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3000861627188165E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0357848881770160E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2648394754913923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6024736231851122E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2791441849331378E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2238761513546663E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3812576439640196E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7077630366800776E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1690391606599135E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7378710955640031E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3926368015892976E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1161197842612935E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   8.9458835474953702E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1707624105243895E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7481717941065824E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6079842581647767E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6940690584241764E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9614800216570814E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3742156307626772E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9034323741617953E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5260174397457860E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2234478314887554E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8087737709917633E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8640607537039386E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3049493781441868E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0549719454728859E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0528279487972441E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2493749024808949E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6052156476552568E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0887656337897909E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6747035691544454E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3427291478684822E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0765671487611428E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6316979341916067E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9207585440267394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5489854933199467E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4491379913580431E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5673096032695639E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8602776147579334E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2933924093138103E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8388705447236475E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4744384824183498E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1822364864855217E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4795171712291904E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6009920579878099E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0947713542702786E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8870483215779359E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9186864864149129E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1422282553705827E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5196269515248559E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0204080630747967E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6201116004310734E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2991292486219663E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0417651186145349E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3536733086475579E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6988481428609248E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3718740566921497E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3078096645388086E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4545744043157356E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7702129479223458E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2215340678144457E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7815393604792007E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4287349081598677E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1457435000750138E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1881613428768105E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3694161883963716E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9104499072759609E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7397197278087333E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8003600266733883E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0483171542527998E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4445334645406547E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9613644042237866E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5735857061827119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2606138355408802E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0109912906841600E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1177287114542196E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5130123516610183E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2193804833677859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1902037395402658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3502089991088724E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6960655929997301E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1571633368466792E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7303936061807690E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3944401189291966E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1204370764517080E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9839247152667667E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    121.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   170.00000000000000     
+ Time for GETMDF =   170.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.342707097538767        2.2324393466062808        17.949590649200296        5.5629924336733385     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8347721485502806      LUMO=  -3.9812548071252101     
+ EGAP=   1.8535173414250705     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          10
+ KON = 0 ...
+ Time get H   22.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0790271097165238E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2950453553326522E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0263012033358034E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5311780064590792E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5289273241348997E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8445121560959343E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3680027722346999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0297237432597139E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8501603059732972E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0487062280212278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7015116120574518E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6801381741513595E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8967545554481333E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2901172432643335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8166812873565696E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4448988313797706E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1515122609795370E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1910613253309847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3446190348880336E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8743116249759808E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7014871378037171E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7647217734804173E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0157535469310659E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4164801556869620E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9367080037246964E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5524417000145618E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2445695376950283E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9784385645396156E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0008421114996509E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4155091148432319E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1445022837270926E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1254214346864160E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3082853181376493E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6530475754071858E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1276143631343558E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7062606623152732E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3683637811734428E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0973896467092459E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8008131537975487E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0580884470317073E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6604836196072483E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5396460923718962E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6407628445367379E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9198776840821949E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3417406613823744E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8780833088705151E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5062351921280026E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2080159805805124E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6884543721031946E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   7.7703106171611580E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2319541749289442E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9981837335622004E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0086894470547918E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2151020734616509E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5786308865960450E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0681693246871191E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6587663465017499E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3304146673220885E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0670657024647312E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5584925813009249E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8644465667233590E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5057627346144500E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4160273215965162E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5419966959437943E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8409810060026075E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2787107756272462E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8277455104964702E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4660377356534582E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1759120344123630E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4320840027251052E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5655082198977652E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0685279024141892E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8677128994256691E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9045300326279175E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1319435933596651E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5122792735032817E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0152213231483529E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6165735416961979E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2967182883016903E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0401945971239002E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3442364129382440E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6942229537403364E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3695492496785846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3070436106518173E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4548586214100396E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7725599593964034E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2229773577464584E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7834622667578515E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4321210883849744E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1479706074624119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2130747475493990E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3865358274360915E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9310334421525113E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7544190806547704E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8211656061548638E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0635494141506570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4609203563841220E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9693136010801027E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5742962489184720E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2618794897889529E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0149658891123181E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1135098639606440E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    121.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   171.00000000000000     
+ Time for GETMDF =   171.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.403458447068978        2.2579240023078606        17.929488723261116        5.5614533974188864     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8305925254899469      LUMO=  -3.9775522313753617     
+ EGAP=   1.8530402941145852     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          11
+ KON = 0 ...
+ Time get H   22.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0244023134472524E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2650637906618272E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0769206863119347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2592941704819847E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6856318884768129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2753381066807901E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7646914333582302E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5507362349624962E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8860079308153956E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6180372826865046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6417651271625218E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8833781997184005E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2900105638723467E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8231017981817921E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4540518993211293E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1613320634484836E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2852876740101564E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4299417841539039E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9489658529088274E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7653933324065534E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8186337832035733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0607786924985447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4538175665833606E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9675134181884602E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5777643225023397E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2653289147568358E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0148281065269771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1395883915202916E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5287218486975718E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2367978187195519E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2006112885850655E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3695048713422437E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7028690137154143E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1681436230824858E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7392193853993376E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3951577650939129E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1191658311204833E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9777479739261423E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2018151420216725E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7772075101603093E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6344188731062275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7176955824946845E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9823155101027510E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3924039793676855E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9191838118715054E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5395712726906652E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2350490985468809E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9076297610523056E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9479762105094665E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3759446389255459E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1148591140304234E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1032151454345467E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2916683601058594E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6406378861310031E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1183764520316117E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6994126772473805E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3633150164338304E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0936910488368312E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7739373544337695E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0387513595449036E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6467579501173759E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5300476703147297E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6341991638266791E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9155160508054223E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3389801206974425E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8764410025795542E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5053793767094703E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2077097100160472E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6889896106233664E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7730555325672412E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2360228092472880E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0030468656814264E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0138137258338702E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   3.2201397104358875E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5834689942882960E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0727619620686255E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6629786436794802E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3341328042315581E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0703415931345717E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5884632738952860E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8896666149953489E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5281335065160420E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4345194183392778E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5586644742124918E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8553825970334401E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2919000031151882E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8375745369780816E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4743539722417154E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1830314505800743E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4872998346318127E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.6194606180024493E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0997873418955351E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8987480738560407E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9390712913700554E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1552538359846949E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5321966745650570E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0317081350640365E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6344703368531555E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3049561431444090E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0540457395791236E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3888451740676828E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    99.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   141.00000000000000     
+ Time for GETMDF =   141.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.468266296797687        2.2852369122191525        17.908086904279639        5.5597836445870916     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8261259707631750      LUMO=  -3.9735976195725402     
+ EGAP=   1.8525283511906347     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          12
+ KON = 0 ...
+ Time get H   16.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6101827632020189E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6170403096543726E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9294762716841607E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4443472120317935E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0956219536546463E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4050124189150033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5084142790139410E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0783267753939931E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9867833076612236E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1450831826895786E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4905653945972439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9781355887582563E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5747692383882850E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2558932485173813E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0029647244591544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0647831566693640E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4838450617887844E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2099907784430854E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1847101543091014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3601804137806113E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6975037056731210E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1651540053957419E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7376470597740834E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3944225413231592E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1189166343905654E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9779953065249885E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2035259039981980E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7796197980852781E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6370842816667590E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7203569671628856E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9848316394076591E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3947043810146340E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9212403725710203E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5413804790309626E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2366215340620101E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9211688420197675E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9595436219825899E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3857645771214777E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1231505038273895E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1101798342602081E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2974943131591772E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6454938906184111E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1224083890380996E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7027486776122203E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3660655717728787E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0959528906617777E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7924818981122144E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0539169394479018E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6591147767903749E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5401024051372474E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6423530413998151E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9221163488912794E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3442929375505628E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8807259305475554E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5088216009928601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2104569790949427E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7109016383711833E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7905584205950618E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2499512232250254E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0139905560797615E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0224330533078501E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2269442673538151E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5887803012381028E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0768127217962729E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6660790524980484E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3365881734728191E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0722482901570629E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6017704070684431E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9005845482195127E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5357052275439855E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4408721144861829E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5624836414172023E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8579028032993392E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2926616161100810E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8391443923349016E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4752910004744990E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1835310509411556E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4943608530684287E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6166850604408864E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1095573045122364E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9008797020633210E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9313441391186643E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1535662969872646E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5296875705294042E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0305312986579338E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6286305637436271E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3055334591172141E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0467182676165976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4010576273385595E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7339467335614245E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4078963529491375E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3391956694449618E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4812153160146408E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7964297544258443E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2446489111871415E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8003376567321538E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4395151737289780E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1635137298071641E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2792440398170584E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    84.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   120.00000000000000     
+ Time for GETMDF =   120.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.537105990300592        2.3143859114247722        17.885399505578739        5.5579792301810338     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8213724934158764      LUMO=  -3.9693908117964840     
+ EGAP=   1.8519816816193924     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          13
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9380658018798336E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4534066900638880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8950121011903640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9096509381832938E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2804414621876425E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7389532735038244E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0758550223405372E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3040060246735123E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1047781157944598E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2782047521685556E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6977485263702796E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2825306380626067E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8023583692041782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5655294825338615E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8862389608949073E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6095717437077965E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6286115361106042E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8681836639510294E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2744528179519108E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8081864376240375E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4403307733834581E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1490596796726038E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2357541103815777E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4216409906568970E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9606237803322415E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7852920053159664E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8405667499574747E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0816682270451423E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4723218479127951E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9832208271175489E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5907342174603656E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2758351815023161E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0232202893867282E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2059059924866062E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5806754556696490E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2771999747847076E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2318239334981911E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3934677778901801E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7211518482950225E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1820019324714224E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7496491766522126E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4078980692389109E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1386345288855182E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2085606251401941E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4472972455552622E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0229562781621837E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8711184641447858E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9396614304187949E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1864218930088839E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5772973200055560E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0847042980776109E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6863402785283199E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3641694440735819E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1036083491511306E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9286668059074259E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2241074233758695E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8453214490938876E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7299937300238071E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8277154779109424E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0977604925652713E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5071801301734808E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0293324798359436E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   1.6426674465108704E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3297685175217566E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0765468516638066E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7160656470075537E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0572947485914028E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7145554954729505E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6277526255522616E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7477632108817716E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0354441182822711E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4586344071764188E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9915613602705662E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6133350211333664E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3070178273011379E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0590306409596906E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5802920324340448E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9527716917150428E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6343485432819307E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5655257352450462E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7013170306465781E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0000446571420980E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4318880242901741E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9716339672015692E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5980661238756966E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2960299500264227E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0509260128799269E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5209617139980764E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8968164512739349E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6017412930486898E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5383696800627149E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6861624863604447E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9920510513647969E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4277246879478298E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9714230248268905E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6037171590710386E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2961853812498703E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0582645870726992E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4909856923331972E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    85.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   120.00000000000000     
+ Time for GETMDF =   120.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.609950749620715        2.3453789870091533        17.861441879155276        5.5560359970604951     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8163321427609969      LUMO=  -3.9649316739067570     
+ EGAP=   1.8514004688542398     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          14
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7526362801672040E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9767182338175129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6687462576698859E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2567261495776147E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3917972545074431E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6116279022796505E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3498059585010971E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4636238048368906E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5576726717113640E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8986151009092733E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4170302955052172E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0634610614324025E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0258254788634353E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0909234998240969E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6481028350586762E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5662889261600661E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7506282271883009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1322022606296009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6607195903683980E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2993120048987450E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0208198917394107E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0513341306209796E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3728366497262101E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0606776766937145E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0305495709880290E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2186531707667498E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5764414138818026E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0667717044453582E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6610758182267205E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3372679333878423E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0781902061163251E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7045154828491178E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0355537340471841E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6924076119457823E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6098213335454830E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7577613265504795E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0750689650194118E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5150615712288271E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0561040414701637E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6802492475154196E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3726492542609492E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1210475336920211E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1534617885358216E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4723847443003422E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0990056782728175E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.9773261401320212E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0614447693876343E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3137564470209213E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7034818605997657E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2054409742899850E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7990450018601223E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4674644388534830E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1969506941156283E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7627189665772107E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9626032434276794E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4942892175068323E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2966561137068879E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3198373766983877E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5231518813461093E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8733909696043725E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3480003497056146E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9201074064056911E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5701566713488546E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2839536100983651E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0498962810245871E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5849749531519137E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0196037871284034E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7396509767215775E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6929737873568911E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8370795429898408E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1371161224313937E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5648583257265045E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0969659342284785E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7144197173024622E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4015466565098222E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1457768067657526E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3664520584013644E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6573414276026597E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2599925243489452E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1164517067547877E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1825987118215835E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4188873954121846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7944424552117653E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2846058378434009E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8671508783540958E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5259016272750614E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2473688748571021E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0197065414274675E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3317797106019498E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8121064344950355E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5707660706616480E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5488057764941914E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7182479317721118E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0366820169547282E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4843460622037128E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0297097336197112E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6564527527407336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3533618670180658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1097789354153065E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0327745283502736E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    82.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     21.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   118.00000000000000     
+ Time for GETMDF =   118.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.686771590638671        2.3782242186242653        17.836230433088293        5.5539495829127059     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8110050148531647      LUMO=  -3.9602201035765905     
+ EGAP=   1.8507849112765742     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          15
+ KON = 0 ...
+ Time get H   16.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2734690781073255E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8820079613111105E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.9075432715786071E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0786100816153628E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9494916898641357E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2487815414905512E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1103345149391437E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3525762971062818E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5970220595671343E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6807133716222342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0460855021220414E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5702035178832841E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2113700147453610E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   9.3927950384320447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3181389851240120E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7275795451561251E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5016695222166447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5519751366952512E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8126782173898413E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2345257697398146E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7804558731238096E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4224235972193355E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1390883491668724E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1412140434954381E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3496151227203654E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9189536018022793E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7737456844165749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8550561003436457E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1166677958438527E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5221893267257656E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0428583229481490E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6558640651975765E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3430595088292918E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0899673289488376E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8500858852480491E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1890173725108752E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8419187798364192E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7488070531453985E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8613437580714560E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1405207312484862E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5548216153747916E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0787563026480882E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6916892786600357E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3769017670473005E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1208388805972191E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1250432210365773E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4297244245791205E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0499483978126989E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9268334523233648E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0125251121736483E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2681222728037085E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6619940363126204E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1684130824262127E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7664479434742475E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   1.4390706293276878E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1724234139087741E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   9.5522748599918827E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   7.7830231148823259E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.3417215923067261E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.1675469459055989E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2109262743394993E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4315131847151292E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7964727200568973E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2790347387058318E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8573966809043441E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5138225117894422E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2338325916516624E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0056740995523228E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1971851528805928E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6817740229652145E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4466198218250383E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4400227938723447E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6194591768179407E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9506808107981897E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4054824798724894E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9611112733741720E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5989376489500273E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3036161039536864E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0628775637400167E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6663010101517557E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0660921558385326E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7623461557909650E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6981307733062749E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8315572936653552E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1244784537420855E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5479618415147343E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0775492437508092E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6945223002551302E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3818834965206861E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1271539257506902E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1882057517977955E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4977801745035322E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1121108174688743E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9840132021472527E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.0749625895841746E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3170133306725802E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7113866707395573E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2044588376957108E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7975620991705910E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4660495040175192E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1954881529163686E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7144514654701197E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    87.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   123.00000000000000     
+ Time for GETMDF =   123.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.767537235066232        2.4129297210731311        17.809782649035924        5.5517154278530780     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8053912593467443      LUMO=  -3.9552560366809097     
+ EGAP=   1.8501352226658345     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          16
+ KON = 0 ...
+ Time get H   16.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5333805648860777E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6241752464352182E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0970372584363552E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9066106711702631E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5372342830056738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6739946099912917E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1241995219881673E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6965694793873496E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3764649065235481E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8324642069631487E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7856423413274989E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1130768888599771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6427182030409604E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2827536661175198E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0058505624899183E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9178061904716657E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2549778739096062E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9575222736408797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9408762926407270E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1411324045160782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5097326694534239E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0095850516876901E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6122079693148272E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2956208536585301E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0427780202104664E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4039988783590758E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7809611663527392E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4770419258831637E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4278781693440905E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5825447012305389E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9006226878180996E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3499412888927651E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9048293363743696E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5447552905722972E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2532647389873475E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0171468379782667E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2577788740323399E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7060248387651455E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4472228894208996E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4256888431792873E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5964308531255540E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9230647446976121E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3761459622129166E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9318300747972472E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5707965195232987E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2773827962053730E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0388862936583365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4500054287062198E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8736079161801911E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5917604657729214E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5493140476970950E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7014766696152890E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0118531890721556E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4508753804219907E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9945060159010097E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6232128752236008E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3211157168235843E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0753001600249945E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7527045611324183E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1248862365536070E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8001065061930035E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7218765564238652E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8442887762002442E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1299586256139378E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5484787613549997E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0751226292858860E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6897659937953335E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3760379502514297E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1206039429723091E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1263308021893863E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4329153942898074E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0539151469640728E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9310311389660910E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0165692993809898E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2719005282899616E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6653435014623028E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1713597586625610E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7689738562864932E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4412404603092455E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1742762318078803E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5671137678721152E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7952977406425816E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3529514982008095E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1764370567752849E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2176484527089997E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4384162184153411E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8014479624971500E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2832735702138507E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8615331498494925E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5171863765317539E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2363332579923281E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0078049506034858E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2134299361769081E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6924243924404436E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4606319466188324E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4467762805311395E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6266545322405364E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9558577807620168E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4146240562572530E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9767520953450912E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6070478281449141E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3108403251749223E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0668133043623129E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7041485130612273E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    88.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     19.000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ Time for GETMDF   124.00000000000000     
+ Time for GETMDF =   124.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.852214018356442        2.4495035839482422        17.782117099998853        5.5493287827011564     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7994910867822735      LUMO=  -3.9500394540839707     
+ EGAP=   1.8494516326983028     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          17
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6526505443531292E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0472521076578811E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7115334838678820E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3594199407641643E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8761631258169551E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9312222529166423E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3217631317439249E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2292470317145714E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5753580630834030E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7765519258446965E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5330535267874552E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6558701705470256E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0246349438535205E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5617370546117115E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2163993233871295E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5483987999855913E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5416252574678211E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9853803468845612E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7679777638309773E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8090184197869803E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0495174303757366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4454469682355651E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9634414512248455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5778869386640082E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2689087828254841E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0209514381021023E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2175570241815876E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6160797973502383E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3493642238056083E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3290042103238946E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5054153431079982E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8400399887384964E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3020502081250171E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8667489288803907E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5143155626118343E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2288180049058184E-006  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9743187609302453E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0982160055587116E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5764833434567294E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3417773437924865E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3396671167705847E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5261251885021494E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8655165618118872E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3289819395255762E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8931380740827564E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5390299101802896E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2512862490599019E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0174377584881711E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2736648088221898E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7285951144135936E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4724955900198324E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4512193597689986E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   3.6207925435682853E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   2.9454944150408835E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3963019013528708E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9496319003664553E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5863192981413476E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2907880209134248E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0503761416202906E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5478956135531803E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.9566300497925226E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6619061661322689E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6084004390323230E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7511227457542873E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0534839101648004E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4857230718211554E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0236395892325731E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6475396602544379E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3414056532212726E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0922125426304774E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8936136233286334E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2422268182492644E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8977367434209782E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8031245647450760E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9117298289426117E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1860070137668117E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5950697146726043E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1137747108213034E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7218615422365247E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4027012884554324E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1427092605487132E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3096752529220339E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5851880332322708E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1809668494561265E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0356940839435538E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1031178454886685E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3440028524012178E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7256086276850056E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2205570715527756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8097634502112214E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4756418309502806E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2023715356690445E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7961638800825313E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9865003499435261E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5124572401487058E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3137494404609242E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3223202794706594E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5279557053513599E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8745894553594553E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3435697826812429E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9083623570281816E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5561996136170819E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2803091919977305E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0386136395368339E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4277029799295633E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    90.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   125.00000000000000     
+ Time for GETMDF =   126.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.940765794365934        2.4879538048801799        17.753253468006957        5.5467847179593992     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7933047762763641      LUMO=  -3.9445703887990522     
+ EGAP=   1.8487343874773119     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          18
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6220076416131990E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0359992809599206E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7017460645424354E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4002593676741864E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9384517457204939E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9991506103538281E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3872231323923678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8216879489854136E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0922085952918046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2170845908428021E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9027646915790193E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9628567317208088E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2776357820575299E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7691329286928514E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3857547699180905E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0927433725149704E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6622368644428960E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8946130323821464E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5048755110975733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4057483945314502E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5324425015303973E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8360912648794923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2793299610857076E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8332596424031067E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4753191383887199E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1877628629530790E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5655047829268369E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7052232005936361E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2077713143260382E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0019601733897190E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0307404058914642E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2483245204772970E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6179222623046172E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1099478701991359E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7005946730819232E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3706974975047359E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1048226791210425E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9053862950549956E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1783004695902264E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7908037509601940E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7046542162032523E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8228174725762898E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1067077121971209E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5250674595689304E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0525646216018600E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6686607828830802E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3566986101221090E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1031633806446450E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9708806605415248E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2956984564775951E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9338076674464446E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8265103136380105E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9261309203730832E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1939427214133786E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5984774554288492E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1141694173110182E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7202394952953171E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3997966341605661E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1391168452945521E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2703859033704816E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5449000380700681E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1409314300320261E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   4.9985130479157647E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0688591385062978E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3122905529481272E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6965569777104292E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   2.1953990847478622E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7874924873595432E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.4554435434632751E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1851494230441517E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.6510677227712449E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.8595963071137476E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.4010063915986848E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2133475314519728E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2463033089745750E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4588032438165328E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8174818034187865E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2953128286928859E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8698798065486244E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5233969641315070E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2412049166243833E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0113676562895080E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2405526846685007E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.7158167915692957E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4722226749959191E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4610648508580653E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6349367960042400E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9624747099887827E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4141355581264179E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9682588892067088E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6041945549716274E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3078871319294194E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0667133842900967E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6958218403765386E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0858874323675991E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7848170698093782E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7059023344786510E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8409275759931916E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1292746172084662E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5588420271560608E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0818902157770935E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6979750938617144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3901102491331585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1295409052536343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2292840037089263E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    88.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     19.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   122.00000000000000     
+ Time for GETMDF =   122.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.033153837121802        2.5282882188005411        17.723212561532240        5.5440781335168730     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7868326836069377      LUMO=  -3.9388489335163421     
+ EGAP=   1.8479837500905956     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          19
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4452306164462136E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3028051595749339E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0722843244838121E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0277989734323061E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7200052979032829E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.8726573259049140E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3153445381703932E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4249150174108287E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8833316176908355E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1162013369743242E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8625610177267511E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9555541567827248E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2871237282817702E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7862342465302383E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4053833079064049E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1122028101140380E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8419374772330528E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0539715707029771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6426691488198344E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5229304526994696E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6309725763628009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9182845435071769E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3475100939363003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8895866805257455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5217163635616870E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2258977509338465E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8784377395855216E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9617032071599425E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4177890204408783E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1738105864007622E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1712819325301354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3632105156389258E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7118024037431354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1866400485848203E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7632298399128388E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4218409196686821E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1465745997085719E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2461755052397621E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4564156826717465E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0132069679141864E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8494259252684913E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9109552818494819E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1541618183972275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5438647921482982E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0516977228268729E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6547878534112215E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3392848963178494E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0891866719653365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8587085556035561E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2056839495182601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8615852061016938E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7685756010551472E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8796691081977031E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1566910307923024E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5686212490327875E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0902470865280520E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7010787889404355E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3844571045140697E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1268392552388207E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1721759076790477E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4663762950066825E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0781883970406625E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9484035757885181E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0288561375945164E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2803735283692959E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6711083345176689E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1751325185448422E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7713506217376107E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4426124739230772E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1749403672212111E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5700058988512637E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7953066224267786E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3500205094157991E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1729842631687006E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2143255551962966E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4336200549489604E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7976876371127446E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2795987320023414E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8575452287450389E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5137302522560958E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2335665822149622E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0053990973091231E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1944118157650792E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6800565079461194E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4443782815383202E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4377279628804445E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6178282591947664E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9505620169345548E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4045987423448878E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9610646440071378E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5984213952435766E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3039125335012614E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0624945367965211E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6690654654830723E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0711214661400845E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7618354531996374E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7054582452688010E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8368197508020785E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1332714200971168E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5520696667058473E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0842216841288064E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6948664693927640E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3872236692691331E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1330936189324348E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2359453418566773E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    86.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     21.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   122.00000000000000     
+ Time for GETMDF =   122.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.129336740080504        2.5705144232148416        17.692016332465844        5.5412037691306244     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7800752497006238      LUMO=  -3.9328752484988860     
+ EGAP=   1.8472000012017378     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          20
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1387614565108395E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3988203278099185E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8812195788485724E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2763204154802050E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2408954968884398E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5633437176996168E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1126974720780947E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0749151223957760E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9673200422705186E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4824535678578137E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4153236394840469E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6337566802991930E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0513186982418219E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6105593461035461E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2725935514845688E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0105835647000738E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0562923287619270E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4415141086238137E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1620616199121727E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1438321286557667E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3307434443852202E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6797854630888907E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1576067794404352E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7381118831982789E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4007352641343118E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1291776556676680E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1046423134066856E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3423170234843127E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9218143697581382E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7765524289200556E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8530333297259745E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1082255298464645E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5074883713838148E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0229194128695838E-006  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6320338933617506E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3167071912789652E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0623258830388949E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5710559005747200E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9154220816436407E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   5.5797001974333682E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5020565808684410E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6326137564657301E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9311359250883129E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3651651925860051E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9085174307598152E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.5400693231804041E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2427800322178939E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0029018282509128E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.0934395185749963E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.5315854724801170E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2712704423640844E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2542541489609675E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4601156273517120E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8159811926720124E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2919243503061182E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8655272326917327E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5185640189763205E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2362139090171809E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6718813807042920E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4327867760051163E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4240952012941648E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6029206285093096E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9343439900131330E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3899804357796484E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9467173428822093E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5857674062758065E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2918230929415131E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0524278115653374E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5744289446409994E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9862970963896487E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6925808511465448E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6387971242012327E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7802383445750820E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0807989492842580E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5108781720462048E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0465473760111763E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6681378500749133E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3598089321220641E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1085510287500711E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0375817940469005E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3680062051550976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0075056040886921E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8983594957974219E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9939607177075231E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2569946739613442E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6561863819551945E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1664114946418067E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7664980589415791E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4414691662523182E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1755041384731157E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5889962636874770E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8207440523669902E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3860028376439004E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2050586063501214E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2466030691912238E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4657832159723512E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8368418725222000E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3094859358252506E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8796075806903900E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5413226250871048E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2572165530855273E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0201839373280563E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2966966630237948E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    87.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   122.00000000000000     
+ Time for GETMDF =   122.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.229270313268373        2.6146396994579257        17.659687892461083        5.5381562157147517     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7730330095148288      LUMO=  -3.9266495698409383     
+ EGAP=   1.8463834396738905     
diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1 b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1
new file mode 100644
index 0000000000..f1f72289e3
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1
@@ -0,0 +1,263 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI stand-alone mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+mdi             connect
+
+label LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.003 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -50.539035     -50.539035     -120855.2     
+Loop time of 1.397e-06 on 1 procs for 0 steps with 6 atoms
+
+71.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.397e-06  |            |       |100.00
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.2uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       3uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 16.2, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -78.155679     -78.155679     -99931.431    
+Loop time of 1.117e-06 on 1 procs for 0 steps with 9 atoms
+
+89.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.117e-06  |            |       |100.00
+
+Nlocal:              9 ave           9 max           9 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              3 ave           3 max           3 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.3uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       4uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  12 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -102.35713     -102.35713     -31036.168    
+Loop time of 1.466e-06 on 1 procs for 0 steps with 12 atoms
+
+136.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.466e-06  |            |       |100.00
+
+Nlocal:             12 ave          12 max          12 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              5 ave           5 max           5 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.4uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+mdi             exit
+Total wall time: 0:00:02
diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2 b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2
new file mode 100644
index 0000000000..590fa8e18a
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2
@@ -0,0 +1,263 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI stand-alone mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+mdi             connect
+
+label LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  2 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.234 | 5.236 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -50.539035     -50.539035     -120855.2     
+Loop time of 1.956e-06 on 2 procs for 0 steps with 6 atoms
+
+127.8% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 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   |            | 1.956e-06  |            |       |100.00
+
+Nlocal:              3 ave           6 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:              1 ave           2 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.2uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       3uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  2 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 16.2, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.234 | 5.236 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -78.155679     -78.155679     -99931.431    
+Loop time of 2.375e-06 on 2 procs for 0 steps with 9 atoms
+
+147.4% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 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   |            | 2.375e-06  |            |       |100.00
+
+Nlocal:            4.5 ave           9 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:            1.5 ave           3 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.3uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       4uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16)
+  1 by 2 by 1 MPI processor grid
+  reading atoms ...
+  12 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -102.35713     -102.35713     -31036.168    
+Loop time of 2.4445e-06 on 2 procs for 0 steps with 12 atoms
+
+122.7% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 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   |            | 2.444e-06  |            |       |100.00
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+Nghost:            2.5 ave           4 max           1 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.4uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+mdi             exit
+Total wall time: 0:00:08
diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.plugin b/examples/QM/LATTE/log.8Sep22.series.lammps.plugin
new file mode 100644
index 0000000000..374518d018
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.series.lammps.plugin
@@ -0,0 +1,256 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI plugin mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+label LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  fix             1 all mdi/qm virial yes elements 92 8
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                   command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -50.539035     -50.539035     -120855.2     
+Loop time of 1.396e-06 on 1 procs for 0 steps with 6 atoms
+
+143.3% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 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   |            | 1.396e-06  |            |       |100.00
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.plugin.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.plugin.2uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       3uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  fix             1 all mdi/qm virial yes elements 92 8
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                   command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 16.2, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -78.155679     -78.155679     -99931.431    
+Loop time of 1.117e-06 on 1 procs for 0 steps with 9 atoms
+
+89.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.117e-06  |            |       |100.00
+
+Nlocal:              9 ave           9 max           9 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              3 ave           3 max           3 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.plugin.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.plugin.3uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       4uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  12 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  fix             1 all mdi/qm virial yes elements 92 8
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                   command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -102.35713     -102.35713     -31036.168    
+Loop time of 1.048e-06 on 1 procs for 0 steps with 12 atoms
+
+190.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 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   |            | 1.048e-06  |            |       |100.00
+
+Nlocal:             12 ave          12 max          12 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              5 ave           5 max           5 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.plugin.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.plugin.4uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+Total wall time: 0:00:01
diff --git a/examples/QM/LATTE/log.8Sep22.series.latte.1 b/examples/QM/LATTE/log.8Sep22.series.latte.1
new file mode 100644
index 0000000000..a8bf62acb9
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.series.latte.1
@@ -0,0 +1,3209 @@
+  
+ # WARNING: variable JOBNAME= is missing. I will use a default value instead ...
+ # WARNING: variable COORDSFILE= is missing. I will use a default value instead ...
+ # WARNING: variable OUTFILE= is missing. I will use a default value instead ...
+ # WARNING: variable VERBOSE= is missing. I will use a default value instead ...
+ # WARNING: variable MIXER= is missing. I will use a default value instead ...
+ # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
+ # WARNING: variable FREEZE= is missing. I will use a default value instead ...
+ # WARNING: variable xControl= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ...
+ # WARNING: variable PLUSDON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPHON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELTOL= is missing. I will use a default value instead ...
+ # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable MAGNETIC= is missing. I will use a default value instead ...
+ # WARNING: variable LIBINIT= is missing. I will use a default value instead ...
+ # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ...
+ # WARNING: variable DOKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable DFTBU= is missing. I will use a default value instead ...
+ # WARNING: variable FAILSAFE= is missing. I will use a default value instead ...
+ # WARNING: variable READKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  CONTROL{                                          
+ #    XCONTROL=           1
+ #    DEBUGON=           0
+ #    FERMIM=           6
+ #    CGORLIB=           1
+ #    NORECS=           5
+ #    ENTROPYKIND=           1
+ #    PPOTON=           2
+ #    VDWON=           0
+ #    SPINON=           0
+ #    ELECTRO=           1
+ #    ELECMETH=           0
+ #    MAXSCF=         250
+ #    MINSP2ITER=          22
+ #    FULLQCONV=           1
+ #    QITER=           0
+ #    ORDERNMOL=           0
+ #    SPARSEON=           0
+ #    THRESHOLDON=           1
+ #    FILLINSTOP=         100
+ #    BLKSZ=           4
+ #    MSPARSE=        3000
+ #    LCNON=           0
+ #    LCNITER=           4
+ #    RELAX=           0
+ #    MAXITER=         100
+ #    MDON=           1
+ #    PBCON=           1
+ #    RESTART=           0
+ #    CHARGE=           0
+ #    XBO=           1
+ #    XBODISON=           1
+ #    XBODISORDER=           5
+ #    NGPU=           2
+ #    KON=           0
+ #    COMPFORCE=           1
+ #    DOSFIT=           0
+ #    INTS2FIT=           1
+ #    NFITSTEP=        5000
+ #    QFIT=           0
+ #    PPFITON=           0
+ #    ALLFITON=           0
+ #    PPSTEP=         500
+ #    BISTEP=         500
+ #    PP2FIT=           2
+ #    BINT2FIT=           6
+ #    PPNMOL=          10
+ #    PPNGEOM=         200
+ #    PARREP=           0
+ #    VERBOSE=           1
+ #    MIXER=           0
+ #    RESTARTLIB=           0
+ #    FREEZE=           0
+ #    xControl=          -1
+ #    KERNELSCHEME=           0
+ #    PLUSDON=           0
+ #    GRAPHON=           0
+ #    GRAPH_NPARTS=           4
+ #    CGTOL=   9.9999999999999995E-007
+ #    KBT=   1.0000000000000000     
+ #    SPINTOL=   1.0000000000000000E-004
+ #    ELEC_ETOL=   1.0000000000000000E-003
+ #    ELEC_QTOL=   9.9999999999999998E-013
+ #    COULACC=   9.9999999999999995E-007
+ #    COULCUT=  -500.00000000000000     
+ #    COULR1=   500.00000000000000     
+ #    BREAKTOL=   9.9999999999999998E-013
+ #    QMIX=   5.0000000000000003E-002
+ #    SPINMIX=  0.25000000000000000     
+ #    MDMIX=  0.25000000000000000     
+ #    NUMTHRESH=   9.9999999999999995E-007
+ #    CHTOL=   1.0000000000000000E-002
+ #    SKIN=   1.0000000000000000     
+ #    RLXFTOL=   1.0000000000000000E-003
+ #    BETA=   1000.0000000000000     
+ #    MCSIGMA=  0.20000000000000001     
+ #    PPBETA=   1000.0000000000000     
+ #    PPSIGMA=   1.0000000000000000E-002
+ #    ER=   1.0000000000000000     
+ #    KERNELTOL=  0.10000000149011612     
+ #    S_DFTB_U=   0.0000000000000000     
+ #    P_DFTB_U=   0.0000000000000000     
+ #    D_DFTB_U=   0.0000000000000000     
+ #    F_DFTB_U=   0.0000000000000000     
+ #    MAGNETIC=   0.0000000000000000     
+ #    JOBNAME=MyJob                                                                                               
+ #    BASISTYPE=NONORTHO                                                                                            
+ #    SP2CONV=REL                                                                                                 
+ #    RELAXTYPE=SD                                                                                                  
+ #    PARAMPATH=./                                                                                                  
+ #    COORDSFILE=./bl/inputblock.dat                                                                                 
+ #    SCLTYPE=TABLE                                                                                               
+ #    OUTFILE=log.latte                                                                                           
+ #    LIBINIT= F
+ #    STOPATMAXSCF= F
+ #    DOKERNEL= F
+ #    DFTBU= F
+ #    FAILSAFE= F
+ #    READKERNEL= F
+ #    SAVEKERNEL= F
+ #  }                                                 
+  
+ # The log file for latte_lib
+ 
+ # LATTE started at : 11:18  on  9/ 8/2022
+ Lattice vectors:
+ a=   16.199993550640635        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+ #FYI: d or f orbitals detected so we're using the
+ #slower, general SK expansions
+ COORDINATE LATTE JUST BEFORE ATOM 4   2.6999989251067720        1.6532725206666514E-016   2.6999989251067724     
+ Reading ppots from file (if PPOTON >= 1) ...
+ Getting rho0 ...
+ 
+ Number of orbitals   63.0000000    
+ Number of occupied orbitals   27.000000000000000     
+ Number of electrons   54.000000000000000     
+ 
+ End of INITIALIZATION
+ Inside MDON= 1 and RELAXME= 0 ...
+ Allocating nonorthogonal arrays ...
+ Allocating XLBO arrays ...
+ Allocating COULOMB arrays ...
+ Starting timers ...
+ Setting up TBMD ...
+  
+ # WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
+ # WARNING: variable DUMMY= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  MDCONTROL{                                        
+ #    MAXITER=        2000
+ #    UDNEIGH=           1
+ #    DUMPFREQ=         250
+ #    RSFREQ=         500
+ #    WRTFREQ=           1
+ #    TOINITTEMP5=           1
+ #    THERMPER=         500
+ #    THERMRUN=       50000
+ #    NVTON=           0
+ #    NPTON=           0
+ #    AVEPER=        1000
+ #    SEED=          54
+ #    SHOCKON=           0
+ #    SHOCKSTART=      100000
+ #    SHOCKDIR=           1
+ #    MDADAPT=           0
+ #    GETHUG=           0
+ #    RSLEVEL=           0
+ #    DT=  0.50000000000000000     
+ #    TEMPERATURE=   1.0000000000000000E-010
+ #    FRICTION=   1000.0000000000000     
+ #    PTARGET=   0.0000000000000000     
+ #    UPARTICLE=   500.00000000000000     
+ #    USHOCK=  -4590.0000000000000     
+ #    C0=   1300.0000000000000     
+ #    E0=  -795.72500000000002     
+ #    V0=   896.98486400000002     
+ #    P0=   8.3149000000000001E-002
+ #    RNDIST=GAUSSIAN                                                                                            
+ #    SEEDINIT=UNIFORM                                                                                             
+ #    NPTTYPE=ISO                                                                                                 
+ #    DUMMY= F
+ #  }                                                 
+  
+ Getting MD forces ...
+ KON = 0 ...
+#WARNING! Eigenvalue of S < 0!
+ Time get H   38.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ Time to getrho   1.0000000000000000     
+ In GETDELTAQ ...
+ Time getdeltaq   0.0000000000000000     
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   12.453881198982037       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4449478387232384       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4257439629866226       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4373812631088310       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7765075426718644       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2135002498358158       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7695632875921583       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4236823197329458       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1530472733118919       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.93951071024846100       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.76953176167774306       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.63311642948136249       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.52284739800170921       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.43315879508242006       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.35982183942259538       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.29958409661603325       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.24991543258704518       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.20882725332514673       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.17474223254625487       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.14639914162015466       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.12278237774130440       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.10306909864181946       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6589077354675359E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2793868884668989E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1232881392002225E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1534629503836360E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3391921798902278E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6550067072261605E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0797419920219449E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5957755574853136E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1884086959373272E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8453627331180167E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5563669024492688E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3128199207496083E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1075111783004576E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3439038141400754E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8837674441853967E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6520058725159092E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6127157508907288E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7356892742838053E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9954979193990159E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3707267286970932E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8433336251592056E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3981127627077381E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0222445851365567E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7049182606900803E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4370146066988720E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2108396318577519E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0199004776085818E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5871690898708941E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2266263674780618E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0783169033507001E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1092584302381283E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2915973794488416E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6018090626210864E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.0200232060972887E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5294550392174209E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1159253019442659E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7674551994395493E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4739245151207392E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2267830042955730E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0188067155136871E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4389221305380957E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1864648566742915E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0350922078809006E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8505654880323128E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6408992216392413E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6004236545190729E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5173758591673412E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3919682990419844E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2335201138362670E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0497743291486614E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8471474335973781E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6309402729003430E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4055161715814712E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1744513658590350E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9406619724367005E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7065111610299368E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4738995423297965E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2443413870562061E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0190288682583351E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7988861694769902E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5846150389827756E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3767331123212294E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1756061272546496E-005  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9814749858813059E-005  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7944784643362262E-005  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6146722369401196E-005  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4420448191463393E-005  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2765308852544806E-005  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1180223822091513E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9663777979638262E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8214298581019648E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6829919045456840E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5508631784743052E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4248331661702593E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3046851650665445E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1901992012129945E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0811543907650609E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9773308422177394E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8785111875585514E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7844817764123277E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6950336192755877E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6099631001131876E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5290725066230415E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4521704201131413E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3790719611606050E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3095989551459297E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2435799994325869E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         110
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1808504679855503E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1212524671178059E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         112
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0646347353704400E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0108525288043957E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         114
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5976746039561078E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1124733352376808E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6516594898222721E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2140291980392632E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7984345839832159E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4037817379135618E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0290286166008187E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6731829896360395E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3353003633137561E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0144819616914091E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7098727314075504E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4206594511940764E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1460687672255645E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8853654465164098E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6378506133315511E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4028599934797796E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1797623373529547E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9679578174300900E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7668765738851917E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5759771708221422E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3947453328408983E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2226925265055328E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0593547594159887E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9042913608501308E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7570838003754261E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6173346360236494E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4846664407052188E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3587208402009452E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2391574816538196E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1256532632962788E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0179013390242417E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
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+ SCF error (MAXDQ) =   1.9156103753248388E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.8185038088702754E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.7263189949767721E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.6388066271799673E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5557299506419042E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4768642350171390E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4019961275257842E-006  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ SCF error (MAXDQ) =   1.3309230428859564E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2634526579402561E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1994023928485475E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1385989487910919E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0808777419768489E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0260825514807337E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.7406508969832828E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.2468456103222962E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.7780729718378581E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.3330642075551964E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.9106147543583916E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5095811469250151E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.1288776493094730E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.7674739367973302E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.4243913533434949E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0987014560698327E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7895223459780709E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4960172912732475E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9528907819507140E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7017990023601186E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4634365237161688E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2371579933586645E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0223507935532865E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         176
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8184333783775060E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6248538182181989E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         178
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4410878779755905E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2666381821755408E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1010322965041581E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9438219384392283E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7945815606056357E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6529070784597764E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5184149354817720E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3907409607559771E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2695396351135599E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1544826900310454E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0452587201624794E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9415719376691953E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8431416404229850E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7497014515033271E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6609983333193412E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5767919991915846E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4968546990790088E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4209698906419987E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3489321404325239E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2805463478482437E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2156276019137380E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1539998878706825E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0954965357079516E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0399591099385930E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8723707098180569E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3718799054620661E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8967609390699920E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4457291715800409E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0175632355405924E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6111021596325656E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2252496874369854E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8589557367104703E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
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+ SCF error (MAXDQ) =   6.5112337632733386E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.1811386342647268E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.8677784076088813E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5703039625321082E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2879112533155137E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0198340928453433E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7653476387132798E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5237626200567149E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2944259925903339E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0767141329389744E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8700400772917476E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6738445174933076E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4875948906609722E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3107863339765231E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1429420510598050E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9836066506305770E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8323490552928376E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6887606474623738E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5524506064300567E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4230507822409209E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3002108662240062E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9678121243593694E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5981018175459383E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5170839251510415E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4401729808710684E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3671631493572534E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         241
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2978526031659499E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         242
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2320562681189529E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         243
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1695958312962773E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         244
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1103007402368803E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         245
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0540132322489626E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         246
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0005781758692933E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         247
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4985328491503651E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         248
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0169961497466034E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         249
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5598722554536266E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         250
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1259224904428606E-009  SCF Tol =   9.9999999999999998E-013
+ # WARNING - the SCF procedure has not converged
+ # to the tolerances defined in TBparam/control.in
+ # Continuing anyway, but be very careful... 
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    683.00000000000000     
+ Doing XBO ...
+ RESIDUE=  0.98244053480015747     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     40.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   761.00000000000000     
+ LIBCALLS           0
+ Time for GETMDF =   0.0000000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -47.023784222402710        4.6131731895515546        26.932297894541616        8.8128005003688745     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -7.4093576649023412      LUMO=  -5.8071188897935277     
+ EGAP=   1.6022387751088134     
+  
+ # WARNING: variable JOBNAME= is missing. I will use a default value instead ...
+ # WARNING: variable COORDSFILE= is missing. I will use a default value instead ...
+ # WARNING: variable OUTFILE= is missing. I will use a default value instead ...
+ # WARNING: variable VERBOSE= is missing. I will use a default value instead ...
+ # WARNING: variable MIXER= is missing. I will use a default value instead ...
+ # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
+ # WARNING: variable FREEZE= is missing. I will use a default value instead ...
+ # WARNING: variable xControl= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ...
+ # WARNING: variable PLUSDON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPHON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELTOL= is missing. I will use a default value instead ...
+ # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable MAGNETIC= is missing. I will use a default value instead ...
+ # WARNING: variable LIBINIT= is missing. I will use a default value instead ...
+ # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ...
+ # WARNING: variable DOKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable DFTBU= is missing. I will use a default value instead ...
+ # WARNING: variable FAILSAFE= is missing. I will use a default value instead ...
+ # WARNING: variable READKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  CONTROL{                                          
+ #    XCONTROL=           1
+ #    DEBUGON=           0
+ #    FERMIM=           6
+ #    CGORLIB=           1
+ #    NORECS=           5
+ #    ENTROPYKIND=           1
+ #    PPOTON=           2
+ #    VDWON=           0
+ #    SPINON=           0
+ #    ELECTRO=           1
+ #    ELECMETH=           0
+ #    MAXSCF=         250
+ #    MINSP2ITER=          22
+ #    FULLQCONV=           1
+ #    QITER=           0
+ #    ORDERNMOL=           0
+ #    SPARSEON=           0
+ #    THRESHOLDON=           1
+ #    FILLINSTOP=         100
+ #    BLKSZ=           4
+ #    MSPARSE=        3000
+ #    LCNON=           0
+ #    LCNITER=           4
+ #    RELAX=           0
+ #    MAXITER=         100
+ #    MDON=           1
+ #    PBCON=           1
+ #    RESTART=           0
+ #    CHARGE=           0
+ #    XBO=           1
+ #    XBODISON=           1
+ #    XBODISORDER=           5
+ #    NGPU=           2
+ #    KON=           0
+ #    COMPFORCE=           1
+ #    DOSFIT=           0
+ #    INTS2FIT=           1
+ #    NFITSTEP=        5000
+ #    QFIT=           0
+ #    PPFITON=           0
+ #    ALLFITON=           0
+ #    PPSTEP=         500
+ #    BISTEP=         500
+ #    PP2FIT=           2
+ #    BINT2FIT=           6
+ #    PPNMOL=          10
+ #    PPNGEOM=         200
+ #    PARREP=           0
+ #    VERBOSE=           1
+ #    MIXER=           0
+ #    RESTARTLIB=           0
+ #    FREEZE=           0
+ #    xControl=          -1
+ #    KERNELSCHEME=           0
+ #    PLUSDON=           0
+ #    GRAPHON=           0
+ #    GRAPH_NPARTS=           4
+ #    CGTOL=   9.9999999999999995E-007
+ #    KBT=   1.0000000000000000     
+ #    SPINTOL=   1.0000000000000000E-004
+ #    ELEC_ETOL=   1.0000000000000000E-003
+ #    ELEC_QTOL=   9.9999999999999998E-013
+ #    COULACC=   9.9999999999999995E-007
+ #    COULCUT=  -500.00000000000000     
+ #    COULR1=   500.00000000000000     
+ #    BREAKTOL=   9.9999999999999998E-013
+ #    QMIX=   5.0000000000000003E-002
+ #    SPINMIX=  0.25000000000000000     
+ #    MDMIX=  0.25000000000000000     
+ #    NUMTHRESH=   9.9999999999999995E-007
+ #    CHTOL=   1.0000000000000000E-002
+ #    SKIN=   1.0000000000000000     
+ #    RLXFTOL=   1.0000000000000000E-003
+ #    BETA=   1000.0000000000000     
+ #    MCSIGMA=  0.20000000000000001     
+ #    PPBETA=   1000.0000000000000     
+ #    PPSIGMA=   1.0000000000000000E-002
+ #    ER=   1.0000000000000000     
+ #    KERNELTOL=  0.10000000149011612     
+ #    S_DFTB_U=   0.0000000000000000     
+ #    P_DFTB_U=   0.0000000000000000     
+ #    D_DFTB_U=   0.0000000000000000     
+ #    F_DFTB_U=   0.0000000000000000     
+ #    MAGNETIC=   0.0000000000000000     
+ #    JOBNAME=MyJob                                                                                               
+ #    BASISTYPE=NONORTHO                                                                                            
+ #    SP2CONV=REL                                                                                                 
+ #    RELAXTYPE=SD                                                                                                  
+ #    PARAMPATH=./                                                                                                  
+ #    COORDSFILE=./bl/inputblock.dat                                                                                 
+ #    SCLTYPE=TABLE                                                                                               
+ #    OUTFILE=log.latte                                                                                           
+ #    LIBINIT= F
+ #    STOPATMAXSCF= F
+ #    DOKERNEL= F
+ #    DFTBU= F
+ #    FAILSAFE= F
+ #    READKERNEL= F
+ #    SAVEKERNEL= F
+ #  }                                                 
+  
+ # The log file for latte_lib
+ 
+ # LATTE started at : 11:18  on  9/ 8/2022
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   6.6130900826666056E-016   10.799995700427090        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+ #FYI: d or f orbitals detected so we're using the
+ #slower, general SK expansions
+ COORDINATE LATTE JUST BEFORE ATOM 4   5.3999978502135448        8.0999967753203173        2.6999989251067724     
+ Reading ppots from file (if PPOTON >= 1) ...
+ Getting rho0 ...
+ 
+ Number of orbitals   84.0000000    
+ Number of occupied orbitals   36.000000000000000     
+ Number of electrons   72.000000000000000     
+ 
+ End of INITIALIZATION
+ Inside MDON= 1 and RELAXME= 0 ...
+ Allocating nonorthogonal arrays ...
+ Allocating XLBO arrays ...
+ Allocating COULOMB arrays ...
+ Starting timers ...
+ Setting up TBMD ...
+  
+ # WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
+ # WARNING: variable DUMMY= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  MDCONTROL{                                        
+ #    MAXITER=        2000
+ #    UDNEIGH=           1
+ #    DUMPFREQ=         250
+ #    RSFREQ=         500
+ #    WRTFREQ=           1
+ #    TOINITTEMP5=           1
+ #    THERMPER=         500
+ #    THERMRUN=       50000
+ #    NVTON=           0
+ #    NPTON=           0
+ #    AVEPER=        1000
+ #    SEED=          54
+ #    SHOCKON=           0
+ #    SHOCKSTART=      100000
+ #    SHOCKDIR=           1
+ #    MDADAPT=           0
+ #    GETHUG=           0
+ #    RSLEVEL=           0
+ #    DT=  0.50000000000000000     
+ #    TEMPERATURE=   1.0000000000000000E-010
+ #    FRICTION=   1000.0000000000000     
+ #    PTARGET=   0.0000000000000000     
+ #    UPARTICLE=   500.00000000000000     
+ #    USHOCK=  -4590.0000000000000     
+ #    C0=   1300.0000000000000     
+ #    E0=  -795.72500000000002     
+ #    V0=   896.98486400000002     
+ #    P0=   8.3149000000000001E-002
+ #    RNDIST=GAUSSIAN                                                                                            
+ #    SEEDINIT=UNIFORM                                                                                             
+ #    NPTTYPE=ISO                                                                                                 
+ #    DUMMY= F
+ #  }                                                 
+  
+ Getting MD forces ...
+ KON = 0 ...
+ Time get H   23.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ Time to getrho   2.0000000000000000     
+ In GETDELTAQ ...
+ Time getdeltaq   0.0000000000000000     
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   20.368074248021362       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   12.513350295972904       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   10.446431652343842       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   7.0531779884965102       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7113220799851714       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1078300025722663       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1809136393264730       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6101480403557502       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2300058161158001       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.96258548749112216       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.76702173986956379       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.61981015851032528       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.50647404547650132       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.41762944842406458       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.34694824562792315       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.29002491276008402       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.24370981790484136       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.20569943356355758       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.17427544040246135       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.14813369058330217       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.12626921781571987       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.10789718037454321       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2397397367701917E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9274709433721169E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8130161850120219E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8742889275676502E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1183741853561004E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4606018727666563E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8880082294190821E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3893964086581962E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9550828341010527E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5766827833547667E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2469285823723983E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9595149940235035E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7089673624502089E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4905288677610207E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3000638873840509E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1339749800873600E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8913143016911009E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6280763230683899E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5262987750734922E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5653033022439189E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7270717570879759E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9959007305420133E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3581017934027910E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8017411872934836E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3164136130040545E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8930455295375079E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5237240238078495E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2015478595177607E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9204977807620871E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6753235439396219E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4614454929123832E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2748687848287421E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1121086256262736E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7012509113580947E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4626629687323263E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   7.3821884115299330E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4396458689619518E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6174296783184641E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9001811123172700E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2745015999889890E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7287025676435714E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2525872150501733E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8372601477955062E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4749613042451823E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1589210748662602E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8832339102448081E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6427480550507134E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4329693523285059E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2499773205354447E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0903519399951822E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5110977991419432E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2964827574860678E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2369711728748065E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3127583971644974E-005  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5065682569410690E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8033303020944551E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1898982384713790E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
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+ SCF error (MAXDQ) =   3.6548042899875455E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   3.1880449186671989E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   2.7808938961149110E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
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+ SCF error (MAXDQ) =   2.4257392252868826E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1159408903126398E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8457067485266876E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6099842856442947E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4043661740736901E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2250078947895204E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0685558674450313E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.3208477045525484E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1304285560745981E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0920423840270530E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.1862729447970111E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.3961835450033746E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7070004557392409E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1058366455626327E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5814508868581285E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1240375857333191E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7250433852765710E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3770073387385793E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0734213104223187E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8086083592994129E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5776165548375687E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3761263927269951E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2003700474716439E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         106
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.0470608747814580E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         107
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1333200435972373E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         108
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9668270080990311E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         109
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9493159904343571E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         110
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0617596675527352E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         111
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2875602696289548E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         112
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6122403618564789E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         113
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0231710707328006E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5093368178085171E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         115
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0611286272463900E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         116
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6701650213123429E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         117
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3291346618048436E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         118
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0316602500347614E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         119
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7721788403424199E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         120
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5458381164012991E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3484053706935839E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1761884821659407E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0259668725698390E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9493138677454454E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         125
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8063170816378147E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8093008454006565E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9396246365750471E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1810210122127387E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5193062181425603E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9421046205134758E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4386231306804405E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9994448702552745E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6163590960415206E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2821997514022030E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9907196446844466E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7364669702146784E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5146865095516659E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3212321681166372E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1524862508771605E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0052910059954456E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7689577821237208E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6490002109963484E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6720790004026753E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8199263186509143E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0765983639067258E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4282324473954304E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   3.8626543075181985E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3693247081245659E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9390010425345281E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5636329725742257E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2362030005496081E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9505990156432063E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7014676334525802E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4841657902664451E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2945998717484031E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1292552448693982E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.8503338819000419E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5921980641501250E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.4948902639704329E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.5375982405413424E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7026061650589099E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         162
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9742210350700589E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         163
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3389569714946674E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         164
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7848002509832668E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         165
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3014357914140646E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         166
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8798219364745137E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         167
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5119384350347218E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         168
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1911117364936672E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         169
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9113988170005314E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         170
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6671919400579327E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         171
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4542644866111232E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         172
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2685552608360240E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         173
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1064349436651355E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         174
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6519792158744622E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         175
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4199314187571872E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         176
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3441697168163955E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         177
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4054317405748407E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         178
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5880633453853079E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         179
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8743564740050260E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         180
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2514769482693282E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         181
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7089553650559992E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         182
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2347680090083486E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         183
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8216762260058204E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         184
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4616531035803746E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         185
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1473489653089928E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         186
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8736234785876604E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         187
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6336487718149328E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         188
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4248602298039259E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         189
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2432166407450040E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         190
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0841216813162191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         191
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4526608762635078E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         192
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2481799168476755E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         193
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2006844931138403E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         194
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2793104049774229E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         195
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4767301804758972E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         196
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7786219425915988E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         197
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1682213236526877E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         198
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6374236955794004E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         199
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1654678878112463E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         200
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7633451082920146E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         201
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4089619188316647E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         202
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1042056985720592E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         203
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8341994589832211E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         204
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5977219547380628E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         205
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3996581671449349E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         206
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2221335055073723E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         207
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0589307208874743E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         208
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2870156009894345E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1029.0000000000000     
+ Doing XBO ...
+ RESIDUE=  0.86889154817299519     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   1080.0000000000000     
+ LIBCALLS           0
+ Time for GETMDF =   0.0000000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -57.413349003576705        3.9229873180935666        38.788288976830600        10.078517633103100     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -3.3677358953713488      LUMO=  -3.3573446794907826     
+ EGAP=   1.0391215880566129E-002
diff --git a/examples/QM/LATTE/log.8Sep22.series.latte.2 b/examples/QM/LATTE/log.8Sep22.series.latte.2
new file mode 100644
index 0000000000..cc981d54e1
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.series.latte.2
@@ -0,0 +1,3209 @@
+  
+ # WARNING: variable JOBNAME= is missing. I will use a default value instead ...
+ # WARNING: variable COORDSFILE= is missing. I will use a default value instead ...
+ # WARNING: variable OUTFILE= is missing. I will use a default value instead ...
+ # WARNING: variable VERBOSE= is missing. I will use a default value instead ...
+ # WARNING: variable MIXER= is missing. I will use a default value instead ...
+ # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
+ # WARNING: variable FREEZE= is missing. I will use a default value instead ...
+ # WARNING: variable xControl= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ...
+ # WARNING: variable PLUSDON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPHON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELTOL= is missing. I will use a default value instead ...
+ # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable MAGNETIC= is missing. I will use a default value instead ...
+ # WARNING: variable LIBINIT= is missing. I will use a default value instead ...
+ # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ...
+ # WARNING: variable DOKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable DFTBU= is missing. I will use a default value instead ...
+ # WARNING: variable FAILSAFE= is missing. I will use a default value instead ...
+ # WARNING: variable READKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  CONTROL{                                          
+ #    XCONTROL=           1
+ #    DEBUGON=           0
+ #    FERMIM=           6
+ #    CGORLIB=           1
+ #    NORECS=           5
+ #    ENTROPYKIND=           1
+ #    PPOTON=           2
+ #    VDWON=           0
+ #    SPINON=           0
+ #    ELECTRO=           1
+ #    ELECMETH=           0
+ #    MAXSCF=         250
+ #    MINSP2ITER=          22
+ #    FULLQCONV=           1
+ #    QITER=           0
+ #    ORDERNMOL=           0
+ #    SPARSEON=           0
+ #    THRESHOLDON=           1
+ #    FILLINSTOP=         100
+ #    BLKSZ=           4
+ #    MSPARSE=        3000
+ #    LCNON=           0
+ #    LCNITER=           4
+ #    RELAX=           0
+ #    MAXITER=         100
+ #    MDON=           1
+ #    PBCON=           1
+ #    RESTART=           0
+ #    CHARGE=           0
+ #    XBO=           1
+ #    XBODISON=           1
+ #    XBODISORDER=           5
+ #    NGPU=           2
+ #    KON=           0
+ #    COMPFORCE=           1
+ #    DOSFIT=           0
+ #    INTS2FIT=           1
+ #    NFITSTEP=        5000
+ #    QFIT=           0
+ #    PPFITON=           0
+ #    ALLFITON=           0
+ #    PPSTEP=         500
+ #    BISTEP=         500
+ #    PP2FIT=           2
+ #    BINT2FIT=           6
+ #    PPNMOL=          10
+ #    PPNGEOM=         200
+ #    PARREP=           0
+ #    VERBOSE=           1
+ #    MIXER=           0
+ #    RESTARTLIB=           0
+ #    FREEZE=           0
+ #    xControl=          -1
+ #    KERNELSCHEME=           0
+ #    PLUSDON=           0
+ #    GRAPHON=           0
+ #    GRAPH_NPARTS=           4
+ #    CGTOL=   9.9999999999999995E-007
+ #    KBT=   1.0000000000000000     
+ #    SPINTOL=   1.0000000000000000E-004
+ #    ELEC_ETOL=   1.0000000000000000E-003
+ #    ELEC_QTOL=   9.9999999999999998E-013
+ #    COULACC=   9.9999999999999995E-007
+ #    COULCUT=  -500.00000000000000     
+ #    COULR1=   500.00000000000000     
+ #    BREAKTOL=   9.9999999999999998E-013
+ #    QMIX=   5.0000000000000003E-002
+ #    SPINMIX=  0.25000000000000000     
+ #    MDMIX=  0.25000000000000000     
+ #    NUMTHRESH=   9.9999999999999995E-007
+ #    CHTOL=   1.0000000000000000E-002
+ #    SKIN=   1.0000000000000000     
+ #    RLXFTOL=   1.0000000000000000E-003
+ #    BETA=   1000.0000000000000     
+ #    MCSIGMA=  0.20000000000000001     
+ #    PPBETA=   1000.0000000000000     
+ #    PPSIGMA=   1.0000000000000000E-002
+ #    ER=   1.0000000000000000     
+ #    KERNELTOL=  0.10000000149011612     
+ #    S_DFTB_U=   0.0000000000000000     
+ #    P_DFTB_U=   0.0000000000000000     
+ #    D_DFTB_U=   0.0000000000000000     
+ #    F_DFTB_U=   0.0000000000000000     
+ #    MAGNETIC=   0.0000000000000000     
+ #    JOBNAME=MyJob                                                                                               
+ #    BASISTYPE=NONORTHO                                                                                            
+ #    SP2CONV=REL                                                                                                 
+ #    RELAXTYPE=SD                                                                                                  
+ #    PARAMPATH=./                                                                                                  
+ #    COORDSFILE=./bl/inputblock.dat                                                                                 
+ #    SCLTYPE=TABLE                                                                                               
+ #    OUTFILE=log.latte                                                                                           
+ #    LIBINIT= F
+ #    STOPATMAXSCF= F
+ #    DOKERNEL= F
+ #    DFTBU= F
+ #    FAILSAFE= F
+ #    READKERNEL= F
+ #    SAVEKERNEL= F
+ #  }                                                 
+  
+ # The log file for latte_lib
+ 
+ # LATTE started at : 11:20  on  9/ 8/2022
+ Lattice vectors:
+ a=   16.199993550640635        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+ #FYI: d or f orbitals detected so we're using the
+ #slower, general SK expansions
+ COORDINATE LATTE JUST BEFORE ATOM 4   2.6999989251067720        1.6532725206666514E-016   2.6999989251067724     
+ Reading ppots from file (if PPOTON >= 1) ...
+ Getting rho0 ...
+ 
+ Number of orbitals   63.0000000    
+ Number of occupied orbitals   27.000000000000000     
+ Number of electrons   54.000000000000000     
+ 
+ End of INITIALIZATION
+ Inside MDON= 1 and RELAXME= 0 ...
+ Allocating nonorthogonal arrays ...
+ Allocating XLBO arrays ...
+ Allocating COULOMB arrays ...
+ Starting timers ...
+ Setting up TBMD ...
+  
+ # WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
+ # WARNING: variable DUMMY= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  MDCONTROL{                                        
+ #    MAXITER=        2000
+ #    UDNEIGH=           1
+ #    DUMPFREQ=         250
+ #    RSFREQ=         500
+ #    WRTFREQ=           1
+ #    TOINITTEMP5=           1
+ #    THERMPER=         500
+ #    THERMRUN=       50000
+ #    NVTON=           0
+ #    NPTON=           0
+ #    AVEPER=        1000
+ #    SEED=          54
+ #    SHOCKON=           0
+ #    SHOCKSTART=      100000
+ #    SHOCKDIR=           1
+ #    MDADAPT=           0
+ #    GETHUG=           0
+ #    RSLEVEL=           0
+ #    DT=  0.50000000000000000     
+ #    TEMPERATURE=   1.0000000000000000E-010
+ #    FRICTION=   1000.0000000000000     
+ #    PTARGET=   0.0000000000000000     
+ #    UPARTICLE=   500.00000000000000     
+ #    USHOCK=  -4590.0000000000000     
+ #    C0=   1300.0000000000000     
+ #    E0=  -795.72500000000002     
+ #    V0=   896.98486400000002     
+ #    P0=   8.3149000000000001E-002
+ #    RNDIST=GAUSSIAN                                                                                            
+ #    SEEDINIT=UNIFORM                                                                                             
+ #    NPTTYPE=ISO                                                                                                 
+ #    DUMMY= F
+ #  }                                                 
+  
+ Getting MD forces ...
+ KON = 0 ...
+#WARNING! Eigenvalue of S < 0!
+ Time get H   17.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ Time to getrho   1.0000000000000000     
+ In GETDELTAQ ...
+ Time getdeltaq   2.0000000000000000     
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   12.453881198982037       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.4449478387232384       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4257439629866226       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4373812631088310       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7765075426718644       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2135002498358158       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7695632875921583       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4236823197329458       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1530472733118919       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.93951071024846100       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.76953176167774306       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =  0.63311642948136249       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.52284739800170921       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.43315879508242006       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =  0.35982183942259538       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =  0.29958409661603325       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.24991543258704518       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.20882725332514673       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.17474223254625487       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.14639914162015466       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.12278237774130440       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.10306909864181946       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6589077354675359E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2793868884668989E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1232881392002225E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1534629503836360E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3391921798902278E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6550067072261605E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0797419920219449E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5957755574853136E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1884086959373272E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8453627331180167E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5563669024492688E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3128199207496083E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1075111783004576E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.3439038141400754E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8837674441853967E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6520058725159092E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6127157508907288E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7356892742838053E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9954979193990159E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3707267286970932E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8433336251592056E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3981127627077381E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0222445851365567E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7049182606900803E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4370146066988720E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2108396318577519E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0199004776085818E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5871690898708941E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2266263674780618E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0783169033507001E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1092584302381283E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2915973794488416E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6018090626210864E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0200232060972887E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5294550392174209E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1159253019442659E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7674551994395493E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4739245151207392E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2267830042955730E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0188067155136871E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.4389221305380957E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1864648566742915E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0350922078809006E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8505654880323128E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.6408992216392413E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.6004236545190729E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5173758591673412E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3919682990419844E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2335201138362670E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0497743291486614E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8471474335973781E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6309402729003430E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4055161715814712E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1744513658590350E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9406619724367005E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7065111610299368E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4738995423297965E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   5.2443413870562061E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0190288682583351E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7988861694769902E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.5846150389827756E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3767331123212294E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1756061272546496E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9814749858813059E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7944784643362262E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6146722369401196E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4420448191463393E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2765308852544806E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1180223822091513E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9663777979638262E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8214298581019648E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6829919045456840E-005  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5508631784743052E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4248331661702593E-005  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3046851650665445E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1901992012129945E-005  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0811543907650609E-005  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9773308422177394E-005  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8785111875585514E-005  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7844817764123277E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6950336192755877E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6099631001131876E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5290725066230415E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4521704201131413E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3790719611606050E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3095989551459297E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2435799994325869E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1808504679855503E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1212524671178059E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0646347353704400E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0108525288043957E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.5976746039561078E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.1124733352376808E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2140291980392632E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7984345839832159E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.4037817379135618E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0290286166008187E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6731829896360395E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.3353003633137561E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0144819616914091E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7098727314075504E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4206594511940764E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1460687672255645E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.8853654465164098E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6378506133315511E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4028599934797796E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1797623373529547E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9679578174300900E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7668765738851917E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5759771708221422E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3947453328408983E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2226925265055328E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0593547594159887E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9042913608501308E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7570838003754261E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6173346360236494E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4846664407052188E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3587208402009452E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2391574816538196E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1256532632962788E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0179013390242417E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9156103753248388E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8185038088702754E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7263189949767721E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6388066271799673E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5557299506419042E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4768642350171390E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4019961275257842E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3309230428859564E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.2634526579402561E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1994023928485475E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1385989487910919E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0808777419768489E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0260825514807337E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   9.7406508969832828E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2468456103222962E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7780729718378581E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.3330642075551964E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
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+ SCF error (MAXDQ) =   7.9106147543583916E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5095811469250151E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.1288776493094730E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7674739367973302E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4243913533434949E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0987014560698327E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7895223459780709E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4960172912732475E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2173915310316232E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9528907819507140E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7017990023601186E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4634365237161688E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2371579933586645E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0223507935532865E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8184333783775060E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6248538182181989E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4410878779755905E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2666381821755408E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1010322965041581E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9415719376691953E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         190
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8431416404229850E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         191
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7497014515033271E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         192
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6609983333193412E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         193
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.5767919991915846E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         194
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4968546990790088E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         195
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4209698906419987E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         196
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3489321404325239E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         197
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2805463478482437E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         198
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2156276019137380E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         199
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1539998878706825E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         200
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0954965357079516E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         201
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0399591099385930E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         202
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.8723707098180569E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         203
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.3718799054620661E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         204
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8967609390699920E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         205
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4457291715800409E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         206
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0175632355405924E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         207
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.6111021596325656E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         208
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2252496874369854E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         209
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8589557367104703E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         210
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.5112337632733386E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         211
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1811386342647268E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         212
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8677784076088813E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         213
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5703039625321082E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         214
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2879112533155137E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         215
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0198340928453433E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         216
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7653476387132798E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         217
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.5237626200567149E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         218
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2944259925903339E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         219
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0767141329389744E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         220
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8700400772917476E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         221
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6738445174933076E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         222
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4875948906609722E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         223
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3107863339765231E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         224
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1429420510598050E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         225
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9836066506305770E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         226
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8323490552928376E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         227
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6887606474623738E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         228
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5524506064300567E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         229
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4230507822409209E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         230
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3002108662240062E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         231
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1835990016150220E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         232
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0728991190210877E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         233
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9678121243593694E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         234
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8680518576452698E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         235
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7733473467451688E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         236
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6834458160808197E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         237
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5981018175459383E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         238
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5170839251510415E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         239
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4401729808710684E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         240
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3671631493572534E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         241
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2978526031659499E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         242
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2320562681189529E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         243
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1695958312962773E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         244
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1103007402368803E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         245
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0540132322489626E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         246
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0005781758692933E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         247
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.4985328491503651E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         248
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.0169961497466034E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         249
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.5598722554536266E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         250
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1259224904428606E-009  SCF Tol =   9.9999999999999998E-013
+ # WARNING - the SCF procedure has not converged
+ # to the tolerances defined in TBparam/control.in
+ # Continuing anyway, but be very careful... 
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    3264.0000000000000     
+ Doing XBO ...
+ RESIDUE=  0.98244053480015747     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     24.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   3309.0000000000000     
+ LIBCALLS           0
+ Time for GETMDF =   0.0000000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -47.023784222402710        4.6131731895515546        26.932297894541616        8.8128005003688745     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -7.4093576649023412      LUMO=  -5.8071188897935277     
+ EGAP=   1.6022387751088134     
+  
+ # WARNING: variable JOBNAME= is missing. I will use a default value instead ...
+ # WARNING: variable COORDSFILE= is missing. I will use a default value instead ...
+ # WARNING: variable OUTFILE= is missing. I will use a default value instead ...
+ # WARNING: variable VERBOSE= is missing. I will use a default value instead ...
+ # WARNING: variable MIXER= is missing. I will use a default value instead ...
+ # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
+ # WARNING: variable FREEZE= is missing. I will use a default value instead ...
+ # WARNING: variable xControl= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ...
+ # WARNING: variable PLUSDON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPHON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELTOL= is missing. I will use a default value instead ...
+ # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable MAGNETIC= is missing. I will use a default value instead ...
+ # WARNING: variable LIBINIT= is missing. I will use a default value instead ...
+ # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ...
+ # WARNING: variable DOKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable DFTBU= is missing. I will use a default value instead ...
+ # WARNING: variable FAILSAFE= is missing. I will use a default value instead ...
+ # WARNING: variable READKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  CONTROL{                                          
+ #    XCONTROL=           1
+ #    DEBUGON=           0
+ #    FERMIM=           6
+ #    CGORLIB=           1
+ #    NORECS=           5
+ #    ENTROPYKIND=           1
+ #    PPOTON=           2
+ #    VDWON=           0
+ #    SPINON=           0
+ #    ELECTRO=           1
+ #    ELECMETH=           0
+ #    MAXSCF=         250
+ #    MINSP2ITER=          22
+ #    FULLQCONV=           1
+ #    QITER=           0
+ #    ORDERNMOL=           0
+ #    SPARSEON=           0
+ #    THRESHOLDON=           1
+ #    FILLINSTOP=         100
+ #    BLKSZ=           4
+ #    MSPARSE=        3000
+ #    LCNON=           0
+ #    LCNITER=           4
+ #    RELAX=           0
+ #    MAXITER=         100
+ #    MDON=           1
+ #    PBCON=           1
+ #    RESTART=           0
+ #    CHARGE=           0
+ #    XBO=           1
+ #    XBODISON=           1
+ #    XBODISORDER=           5
+ #    NGPU=           2
+ #    KON=           0
+ #    COMPFORCE=           1
+ #    DOSFIT=           0
+ #    INTS2FIT=           1
+ #    NFITSTEP=        5000
+ #    QFIT=           0
+ #    PPFITON=           0
+ #    ALLFITON=           0
+ #    PPSTEP=         500
+ #    BISTEP=         500
+ #    PP2FIT=           2
+ #    BINT2FIT=           6
+ #    PPNMOL=          10
+ #    PPNGEOM=         200
+ #    PARREP=           0
+ #    VERBOSE=           1
+ #    MIXER=           0
+ #    RESTARTLIB=           0
+ #    FREEZE=           0
+ #    xControl=          -1
+ #    KERNELSCHEME=           0
+ #    PLUSDON=           0
+ #    GRAPHON=           0
+ #    GRAPH_NPARTS=           4
+ #    CGTOL=   9.9999999999999995E-007
+ #    KBT=   1.0000000000000000     
+ #    SPINTOL=   1.0000000000000000E-004
+ #    ELEC_ETOL=   1.0000000000000000E-003
+ #    ELEC_QTOL=   9.9999999999999998E-013
+ #    COULACC=   9.9999999999999995E-007
+ #    COULCUT=  -500.00000000000000     
+ #    COULR1=   500.00000000000000     
+ #    BREAKTOL=   9.9999999999999998E-013
+ #    QMIX=   5.0000000000000003E-002
+ #    SPINMIX=  0.25000000000000000     
+ #    MDMIX=  0.25000000000000000     
+ #    NUMTHRESH=   9.9999999999999995E-007
+ #    CHTOL=   1.0000000000000000E-002
+ #    SKIN=   1.0000000000000000     
+ #    RLXFTOL=   1.0000000000000000E-003
+ #    BETA=   1000.0000000000000     
+ #    MCSIGMA=  0.20000000000000001     
+ #    PPBETA=   1000.0000000000000     
+ #    PPSIGMA=   1.0000000000000000E-002
+ #    ER=   1.0000000000000000     
+ #    KERNELTOL=  0.10000000149011612     
+ #    S_DFTB_U=   0.0000000000000000     
+ #    P_DFTB_U=   0.0000000000000000     
+ #    D_DFTB_U=   0.0000000000000000     
+ #    F_DFTB_U=   0.0000000000000000     
+ #    MAGNETIC=   0.0000000000000000     
+ #    JOBNAME=MyJob                                                                                               
+ #    BASISTYPE=NONORTHO                                                                                            
+ #    SP2CONV=REL                                                                                                 
+ #    RELAXTYPE=SD                                                                                                  
+ #    PARAMPATH=./                                                                                                  
+ #    COORDSFILE=./bl/inputblock.dat                                                                                 
+ #    SCLTYPE=TABLE                                                                                               
+ #    OUTFILE=log.latte                                                                                           
+ #    LIBINIT= F
+ #    STOPATMAXSCF= F
+ #    DOKERNEL= F
+ #    DFTBU= F
+ #    FAILSAFE= F
+ #    READKERNEL= F
+ #    SAVEKERNEL= F
+ #  }                                                 
+  
+ # The log file for latte_lib
+ 
+ # LATTE started at : 11:20  on  9/ 8/2022
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   6.6130900826666056E-016   10.799995700427090        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+ #FYI: d or f orbitals detected so we're using the
+ #slower, general SK expansions
+ COORDINATE LATTE JUST BEFORE ATOM 4   5.3999978502135448        8.0999967753203173        2.6999989251067724     
+ Reading ppots from file (if PPOTON >= 1) ...
+ Getting rho0 ...
+ 
+ Number of orbitals   84.0000000    
+ Number of occupied orbitals   36.000000000000000     
+ Number of electrons   72.000000000000000     
+ 
+ End of INITIALIZATION
+ Inside MDON= 1 and RELAXME= 0 ...
+ Allocating nonorthogonal arrays ...
+ Allocating XLBO arrays ...
+ Allocating COULOMB arrays ...
+ Starting timers ...
+ Setting up TBMD ...
+  
+ # WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
+ # WARNING: variable DUMMY= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  MDCONTROL{                                        
+ #    MAXITER=        2000
+ #    UDNEIGH=           1
+ #    DUMPFREQ=         250
+ #    RSFREQ=         500
+ #    WRTFREQ=           1
+ #    TOINITTEMP5=           1
+ #    THERMPER=         500
+ #    THERMRUN=       50000
+ #    NVTON=           0
+ #    NPTON=           0
+ #    AVEPER=        1000
+ #    SEED=          54
+ #    SHOCKON=           0
+ #    SHOCKSTART=      100000
+ #    SHOCKDIR=           1
+ #    MDADAPT=           0
+ #    GETHUG=           0
+ #    RSLEVEL=           0
+ #    DT=  0.50000000000000000     
+ #    TEMPERATURE=   1.0000000000000000E-010
+ #    FRICTION=   1000.0000000000000     
+ #    PTARGET=   0.0000000000000000     
+ #    UPARTICLE=   500.00000000000000     
+ #    USHOCK=  -4590.0000000000000     
+ #    C0=   1300.0000000000000     
+ #    E0=  -795.72500000000002     
+ #    V0=   896.98486400000002     
+ #    P0=   8.3149000000000001E-002
+ #    RNDIST=GAUSSIAN                                                                                            
+ #    SEEDINIT=UNIFORM                                                                                             
+ #    NPTTYPE=ISO                                                                                                 
+ #    DUMMY= F
+ #  }                                                 
+  
+ Getting MD forces ...
+ KON = 0 ...
+ Time get H   14.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ Time to getrho   3.0000000000000000     
+ In GETDELTAQ ...
+ Time getdeltaq   2.0000000000000000     
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   20.368074248021362       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   12.513350295972904       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   10.446431652343842       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0531779884965102       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7113220799851714       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1078300025722663       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1809136393264730       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6101480403557502       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2300058161158001       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.96258548749112216       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.76702173986956379       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.61981015851032528       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =  0.50647404547650132       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.41762944842406458       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.34694824562792315       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.29002491276008402       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.24370981790484136       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.20569943356355758       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.17427544040246135       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.14813369058330217       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.12626921781571987       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =  0.10789718037454321       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2397397367701917E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9274709433721169E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8130161850120219E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8742889275676502E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1183741853561004E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4606018727666563E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8880082294190821E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3893964086581962E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9550828341010527E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5766827833547667E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2469285823723983E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9595149940235035E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7089673624502089E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4905288677610207E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3000638873840509E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1339749800873600E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.8913143016911009E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.6280763230683899E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5262987750734922E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.5653033022439189E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7270717570879759E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.9959007305420133E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3581017934027910E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8017411872934836E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3164136130040545E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8930455295375079E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5237240238078495E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2015478595177607E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9204977807620871E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6753235439396219E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4614454929123832E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2748687848287421E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1121086256262736E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.7012509113580947E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4626629687323263E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3821884115299330E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4396458689619518E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6174296783184641E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.9001811123172700E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2745015999889890E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7287025676435714E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2525872150501733E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8372601477955062E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4749613042451823E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1589210748662602E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8832339102448081E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6427480550507134E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4329693523285059E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2499773205354447E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0903519399951822E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.5110977991419432E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2964827574860678E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2369711728748065E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.3127583971644974E-005  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5065682569410690E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.8033303020944551E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1898982384713790E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6548042899875455E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1880449186671989E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7808938961149110E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4257392252868826E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1159408903126398E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8457067485266876E-005  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6099842856442947E-005  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4043661740736901E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2250078947895204E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0685558674450313E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.3208477045525484E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1304285560745981E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0920423840270530E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.1862729447970111E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.3961835450033746E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7070004557392409E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.1058366455626327E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5814508868581285E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1240375857333191E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7250433852765710E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3770073387385793E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0734213104223187E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8086083592994129E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5776165548375687E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3761263927269951E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0470608747814580E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.1333200435972373E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.9668270080990311E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9493159904343571E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   6.0617596675527352E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2875602696289548E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6122403618564789E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         113
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0231710707328006E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5093368178085171E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0611286272463900E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6701650213123429E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3291346618048436E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0316602500347614E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7721788403424199E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5458381164012991E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3484053706935839E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1761884821659407E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0259668725698390E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.9493138677454454E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8063170816378147E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8093008454006565E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9396246365750471E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1810210122127387E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5193062181425603E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9421046205134758E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4386231306804405E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9994448702552745E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6163590960415206E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2821997514022030E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9907196446844466E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7364669702146784E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5146865095516659E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   1.3212321681166372E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1524862508771605E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0052910059954456E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   8.7689577821237208E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
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+ SCF error (MAXDQ) =   7.6490002109963484E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   6.6720790004026753E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.8199263186509143E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0765983639067258E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4282324473954304E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8626543075181985E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3693247081245659E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9390010425345281E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5636329725742257E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2362030005496081E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9505990156432063E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7014676334525802E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4841657902664451E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2945998717484031E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1292552448693982E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.8503338819000419E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5921980641501250E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.5375982405413424E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7026061650589099E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3441697168163955E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         177
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4054317405748407E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         178
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5880633453853079E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         179
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.8743564740050260E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         180
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2514769482693282E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         181
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7089553650559992E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         182
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2347680090083486E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8216762260058204E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         184
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4616531035803746E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         185
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1473489653089928E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         186
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8736234785876604E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         187
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6336487718149328E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         188
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4248602298039259E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         189
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2432166407450040E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         190
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0841216813162191E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.4526608762635078E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2481799168476755E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2006844931138403E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         194
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.2793104049774229E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4767301804758972E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7786219425915988E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1682213236526877E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6374236955794004E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1654678878112463E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         200
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7633451082920146E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4089619188316647E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1042056985720592E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         203
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8341994589832211E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.5977219547380628E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         205
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3996581671449349E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         206
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2221335055073723E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         207
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0589307208874743E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         208
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2870156009894345E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    3248.0000000000000     
+ Doing XBO ...
+ RESIDUE=  0.86889154817299519     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   3277.0000000000000     
+ LIBCALLS           0
+ Time for GETMDF =   0.0000000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -57.413349003576705        3.9229873180935666        38.788288976830600        10.078517633103100     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -3.3677358953713488      LUMO=  -3.3573446794907826     
+ EGAP=   1.0391215880566129E-002
diff --git a/examples/QM/LATTE/ppots.dftb b/examples/QM/LATTE/ppots.dftb
new file mode 100644
index 0000000000..59ba0a04c7
--- /dev/null
+++ b/examples/QM/LATTE/ppots.dftb
@@ -0,0 +1,178 @@
+3
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diff --git a/examples/QM/README b/examples/QM/README
new file mode 100644
index 0000000000..6028d2be8d
--- /dev/null
+++ b/examples/QM/README
@@ -0,0 +1,21 @@
+Each of the directories shows how to use LAMMPS in tandem with a
+specific quantum code
+
+LATTE = semi-empirical tight-binding code from LANL
+  https://www.osti.gov/biblio/1526907-los-alamos-transferable-tight-binding-energetics-latte-version
+  https://github.com/lanl/LATTE
+
+To be added later (as of Aug 2022):
+
+Quantum Espresso (QE) = DFT code for materials modeling
+  https://www.quantum-espresso.org/
+
+DFT-FE = real-space DFT code from U Michigan
+  https://github.com/dftfeDevelopers/dftfe
+
+INQ = DFT code from LLNL
+  https://github.com/LLNL/inq
+
+NWChem = computational chemistry code from PNNL
+  focus here is on DFT portion of NWChem
+  https://www.nwchem-sw.org
diff --git a/examples/README b/examples/README
index 8f4cb0bd75..b563fd818e 100644
--- a/examples/README
+++ b/examples/README
@@ -189,6 +189,9 @@ corresponding doc page in the manual for more info.  See the
 https://docs.lammps.org/Build_package.html page for more info about
 installing and building packages.
 
+The QM directory has examples of how to use LAMMPS in tandem with
+several quantum codes.
+
 The TIP4P directory has an example for testing forces computed on a
 GPU.
 
diff --git a/examples/latte/in.graphene.boxrel b/examples/latte/in.latte.graphene.boxrelax
similarity index 68%
rename from examples/latte/in.graphene.boxrel
rename to examples/latte/in.latte.graphene.boxrelax
index 721b7f014f..bd61c358e6 100644
--- a/examples/latte/in.graphene.boxrel
+++ b/examples/latte/in.latte.graphene.boxrelax
@@ -1,35 +1,35 @@
 # Simple water model with LATTE
 
-units		metal
-atom_style	full
+units           metal
+atom_style      full
 atom_modify     sort 0 0.0    # turn off sorting of the coordinates
 
 read_data       data.graphene
 
 # replicate system if requested
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable        x index 1
+variable        y index 1
+variable        z index 1
 
 variable        nrep equal v_x*v_y*v_z
 if              "${nrep} > 1" then "replicate $x $y $z"
 
 # initialize system
 
-velocity	all create 0.0 87287 loop geom
+velocity        all create 0.0 87287 loop geom
 
 pair_style      zero 1.0
-pair_coeff	* *  
+pair_coeff      * *
 
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes 
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
 
 timestep        0.00025
 
 fix 1 all box/relax iso 0.0 vmax 0.001
 
-fix             2 all latte NULL
+fix             2 all latte
 fix_modify      2 energy yes
 
 thermo_style    custom   etotal
diff --git a/examples/latte/in.latte.multiple b/examples/latte/in.latte.multiple
index 4888d14ebc..1c5dc3d2d3 100644
--- a/examples/latte/in.latte.multiple
+++ b/examples/latte/in.latte.multiple
@@ -9,7 +9,7 @@ read_data       data.water
 velocity        all create 0.0 87287 loop geom
 
 pair_style      zero 1.0
-pair_coeff      * * 
+pair_coeff      * *
 
 neighbor        1.0 bin
 neigh_modify    every 1 delay 0 check yes
@@ -17,7 +17,7 @@ neigh_modify    every 1 delay 0 check yes
 timestep        0.00025
 
 fix             1 all nve
-fix             2 all latte NULL
+fix             2 all latte
 fix_modify      2 energy yes
 
 thermo_style    custom step temp pe etotal press
@@ -44,7 +44,7 @@ read_data       data.ch4
 velocity        all create 0.0 87287 loop geom
 
 pair_style      zero 1.0
-pair_coeff      * * 
+pair_coeff      * *
 
 neighbor        1.0 bin
 neigh_modify    every 1 delay 0 check yes
@@ -53,7 +53,7 @@ timestep        0.00025
 
 fix             1 all nve
 
-fix             2 all latte NULL
+fix             2 all latte
 fix_modify      2 energy yes
 
 thermo_style    custom step temp pe etotal press
diff --git a/examples/latte/in.latte.sucrose b/examples/latte/in.latte.sucrose
deleted file mode 100644
index a10dae5c5e..0000000000
--- a/examples/latte/in.latte.sucrose
+++ /dev/null
@@ -1,40 +0,0 @@
-# simple sucrose model with LATTE
-
-units		metal
-atom_style	full
-atom_modify     sort 0 0.0    # turn off sorting of the coordinates
-
-read_data       data.sucrose
-
-# replicate system if requested
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable        nrep equal v_x*v_y*v_z
-if              "${nrep} > 1" then "replicate $x $y $z"
-
-# initialize system
-
-velocity	all create 0.0 87287 loop geom
-
-pair_style      zero 1.0
-pair_coeff	* *  
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes 
-
-timestep        0.00025
-
-fix		1 all nve
-
-fix             2 all latte NULL
-fix_modify      2 energy yes
-
-thermo_style    custom step temp pe etotal press
-
-# dynamics
-
-thermo          10
-run		100
diff --git a/examples/latte/in.latte.sucrose.md b/examples/latte/in.latte.sucrose.md
index a10dae5c5e..53eaf80dd7 100644
--- a/examples/latte/in.latte.sucrose.md
+++ b/examples/latte/in.latte.sucrose.md
@@ -1,35 +1,35 @@
 # simple sucrose model with LATTE
 
-units		metal
-atom_style	full
+units           metal
+atom_style      full
 atom_modify     sort 0 0.0    # turn off sorting of the coordinates
 
 read_data       data.sucrose
 
 # replicate system if requested
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable        x index 1
+variable        y index 1
+variable        z index 1
 
 variable        nrep equal v_x*v_y*v_z
 if              "${nrep} > 1" then "replicate $x $y $z"
 
 # initialize system
 
-velocity	all create 0.0 87287 loop geom
+velocity        all create 0.0 87287 loop geom
 
 pair_style      zero 1.0
-pair_coeff	* *  
+pair_coeff      * *
 
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes 
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
 
 timestep        0.00025
 
-fix		1 all nve
+fix             1 all nve
 
-fix             2 all latte NULL
+fix             2 all latte
 fix_modify      2 energy yes
 
 thermo_style    custom step temp pe etotal press
@@ -37,4 +37,4 @@ thermo_style    custom step temp pe etotal press
 # dynamics
 
 thermo          10
-run		100
+run             100
diff --git a/examples/latte/in.latte.water b/examples/latte/in.latte.water
deleted file mode 100644
index e1185602b4..0000000000
--- a/examples/latte/in.latte.water
+++ /dev/null
@@ -1,40 +0,0 @@
-# simple water model with LATTE
-
-units		metal
-atom_style	full
-atom_modify     sort 0 0.0    # turn off sorting of the coordinates
-
-read_data       data.water
-
-# replicate system if requested
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable        nrep equal v_x*v_y*v_z
-if              "${nrep} > 1" then "replicate $x $y $z"
-
-# initialize system
-
-velocity	all create 0.0 87287 loop geom
-
-pair_style      zero 1.0
-pair_coeff	* *  
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes 
-
-timestep        0.00025
-
-fix		1 all nve
-
-fix             2 all latte NULL
-fix_modify      2 energy yes
-
-thermo_style    custom step temp pe etotal press
-
-# dynamics
-
-thermo          10
-run		100
diff --git a/examples/latte/in.latte.water.md b/examples/latte/in.latte.water.md
index e1185602b4..7940b7f992 100644
--- a/examples/latte/in.latte.water.md
+++ b/examples/latte/in.latte.water.md
@@ -1,35 +1,35 @@
 # simple water model with LATTE
 
-units		metal
-atom_style	full
+units           metal
+atom_style      full
 atom_modify     sort 0 0.0    # turn off sorting of the coordinates
 
 read_data       data.water
 
 # replicate system if requested
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable        x index 1
+variable        y index 1
+variable        z index 1
 
 variable        nrep equal v_x*v_y*v_z
 if              "${nrep} > 1" then "replicate $x $y $z"
 
 # initialize system
 
-velocity	all create 0.0 87287 loop geom
+velocity        all create 0.0 87287 loop geom
 
 pair_style      zero 1.0
-pair_coeff	* *  
+pair_coeff      * *
 
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes 
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
 
 timestep        0.00025
 
-fix		1 all nve
+fix             1 all nve
 
-fix             2 all latte NULL
+fix             2 all latte
 fix_modify      2 energy yes
 
 thermo_style    custom step temp pe etotal press
@@ -37,4 +37,4 @@ thermo_style    custom step temp pe etotal press
 # dynamics
 
 thermo          10
-run		100
+run             100
diff --git a/examples/latte/in.latte.water.min b/examples/latte/in.latte.water.min
index 173afee96a..81474a0773 100644
--- a/examples/latte/in.latte.water.min
+++ b/examples/latte/in.latte.water.min
@@ -1,35 +1,35 @@
 # simple water model with LATTE
 
-units		metal
-atom_style	full
+units           metal
+atom_style      full
 atom_modify     sort 0 0.0    # turn off sorting of the coordinates
 
 read_data       data.water
 
 # replicate system if requested
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable        x index 1
+variable        y index 1
+variable        z index 1
 
 variable        nrep equal v_x*v_y*v_z
 if              "${nrep} > 1" then "replicate $x $y $z"
 
 # initialize system
 
-velocity	all create 0.0 87287 loop geom
+velocity        all create 0.0 87287 loop geom
 
 pair_style      zero 1.0
-pair_coeff	* *  
+pair_coeff      * *
 
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes 
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
 
 timestep        0.00025
 
-fix		1 all nve
+fix             1 all nve
 
-fix             2 all latte NULL
+fix             2 all latte
 fix_modify      2 energy yes
 
 thermo_style    custom step temp pe etotal press
diff --git a/examples/latte/log.13Sep22.latte.graphene.boxrelax.g++.1 b/examples/latte/log.13Sep22.latte.graphene.boxrelax.g++.1
new file mode 100644
index 0000000000..2350e8ad39
--- /dev/null
+++ b/examples/latte/log.13Sep22.latte.graphene.boxrelax.g++.1
@@ -0,0 +1,179 @@
+LAMMPS (3 Aug 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Simple water model with LATTE
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0    # turn off sorting of the coordinates
+
+read_data       data.graphene
+Reading data file ...
+  triclinic box = (0 0 0) to (10 8 20) with tilt (4.8985872e-16 1.2246468e-15 1.2246468e-15)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  32 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+# replicate system if requested
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+variable        nrep equal v_x*v_y*v_z
+if              "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity        all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix 1 all box/relax iso 0.0 vmax 0.001
+
+fix             2 all latte
+fix_modify      2 energy yes
+
+thermo_style    custom   etotal
+
+# minimization
+
+thermo          1
+fix 3 all print 1 "Total Energy ="
+min_style cg
+min_modify dmax 0.1
+min_modify line quadratic
+minimize        1.0e-4 1.0e-4 10000 10000
+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
+  ghost atom cutoff = 2
+  binsize = 1, bins = 11 9 20
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton/tri
+      stencil: half/bin/3d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes
+    TotEng    
+-247.46002    
+-247.67224    
+-247.87937    
+-248.08148    
+-248.27865    
+-248.47096    
+-248.65851    
+-248.84137    
+-249.01964    
+-249.19342    
+-249.36281    
+-249.52791    
+-249.68883    
+-249.8457     
+-249.99865    
+-250.1478     
+-250.29332    
+-250.43535    
+-250.57409    
+-250.70972    
+-250.84247    
+-250.97258    
+-251.10035    
+-251.2261     
+-251.35021    
+-251.47314    
+-251.59543    
+-251.71776    
+-251.84096    
+-251.9661     
+-252.09459    
+-252.22833    
+-252.37003    
+-252.52371    
+-252.69578    
+-252.89752    
+-253.15197    
+-253.52044    
+-254.31418    
+-255.6175     
+-256.8162     
+-258.1227     
+-259.38401    
+-260.74831    
+-262.03991    
+-263.5463     
+-264.70486    
+-267.69143    
+-267.88682    
+-269.0352     
+-270.602      
+-270.65395    
+-270.7429     
+-271.55831    
+-271.81159    
+-271.87447    
+-273.03096    
+-273.23109    
+-273.27869    
+-273.34621    
+-273.4082     
+-273.45599    
+-273.53849    
+-273.57478    
+-273.71381    
+-273.74092    
+Loop time of 20.5496 on 1 procs for 65 steps with 32 atoms
+
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+     -247.460020562055  -273.713813242259  -273.740918498854
+  Force two-norm initial, final = 201.60784 9.4927634
+  Force max component initial, final = 188.92406 2.4327308
+  Final line search alpha, max atom move = 0.00022885545 0.0005567437
+  Iterations, force evaluations = 65 65
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 7.7869e-05 | 7.7869e-05 | 7.7869e-05 |   0.0 |  0.00
+Bond    | 3.531e-06  | 3.531e-06  | 3.531e-06  |   0.0 |  0.00
+Neigh   | 1.3988e-05 | 1.3988e-05 | 1.3988e-05 |   0.0 |  0.00
+Comm    | 0.00014355 | 0.00014355 | 0.00014355 |   0.0 |  0.00
+Output  | 0.00071475 | 0.00071475 | 0.00071475 |   0.0 |  0.00
+Modify  | 20.547     | 20.547     | 20.547     |   0.0 | 99.99
+Other   |            | 0.001683   |            |       |  0.01
+
+Nlocal:             32 ave          32 max          32 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:            100 ave         100 max         100 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             48 ave          48 max          48 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 48
+Ave neighs/atom = 1.5
+Ave special neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:20
diff --git a/examples/latte/log.13Sep22.latte.multiple.g++.1 b/examples/latte/log.13Sep22.latte.multiple.g++.1
new file mode 100644
index 0000000000..ca32c96e15
--- /dev/null
+++ b/examples/latte/log.13Sep22.latte.multiple.g++.1
@@ -0,0 +1,189 @@
+LAMMPS (3 Aug 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0    # turn off sorting of the coordinates
+
+read_data       data.water
+Reading data file ...
+  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  24 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+# initialize system
+
+velocity        all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+fix             2 all latte
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+run             10
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2
+  ghost atom cutoff = 2
+  binsize = 1, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -104.95596     -104.95596      48235.442    
+        10   336.53107     -105.96027     -104.95977      97996.851    
+Loop time of 0.334108 on 1 procs for 10 steps with 24 atoms
+
+Performance: 0.646 ns/day, 37.123 hours/ns, 29.930 timesteps/s
+99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.714e-06  | 3.714e-06  | 3.714e-06  |   0.0 |  0.00
+Bond    | 5.02e-07   | 5.02e-07   | 5.02e-07   |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.1209e-05 | 1.1209e-05 | 1.1209e-05 |   0.0 |  0.00
+Output  | 2.3638e-05 | 2.3638e-05 | 2.3638e-05 |   0.0 |  0.01
+Modify  | 0.33404    | 0.33404    | 0.33404    |   0.0 | 99.98
+Other   |            | 2.795e-05  |            |       |  0.01
+
+Nlocal:             24 ave          24 max          24 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             71 ave          71 max          71 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             37 ave          37 max          37 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 37
+Ave neighs/atom = 1.5416667
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# Clear up previus calculation
+
+clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+# simple CH4 molecule with LATTE
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0    # turn off sorting of the coordinates
+
+read_data       data.ch4
+Reading data file ...
+  triclinic box = (0 0 0) to (19.523 12.758 11.692) with tilt (0 0 0)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  5 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+
+# initialize system
+
+velocity        all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all latte
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+run             10
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2
+  ghost atom cutoff = 2
+  binsize = 1, bins = 20 13 12
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton/tri
+      stencil: half/bin/3d/tri
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.902 | 5.902 | 5.902 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -23.980353     -23.980353      348.02716    
+        10   19.123149     -23.990297     -23.98041       18.774332    
+Loop time of 0.0121573 on 1 procs for 10 steps with 5 atoms
+
+Performance: 17.767 ns/day, 1.351 hours/ns, 822.549 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.224e-06  | 1.224e-06  | 1.224e-06  |   0.0 |  0.01
+Bond    | 2.93e-07   | 2.93e-07   | 2.93e-07   |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 3.845e-06  | 3.845e-06  | 3.845e-06  |   0.0 |  0.03
+Output  | 8.633e-06  | 8.633e-06  | 8.633e-06  |   0.0 |  0.07
+Modify  | 0.012132   | 0.012132   | 0.012132   |   0.0 | 99.80
+Other   |            | 1.089e-05  |            |       |  0.09
+
+Nlocal:              5 ave           5 max           5 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              7 ave           7 max           7 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             10 ave          10 max          10 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 10
+Ave neighs/atom = 2
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:00
diff --git a/examples/latte/log.13Sep22.latte.sucrose.md.g++.1 b/examples/latte/log.13Sep22.latte.sucrose.md.g++.1
new file mode 100644
index 0000000000..9d3a98b66b
--- /dev/null
+++ b/examples/latte/log.13Sep22.latte.sucrose.md.g++.1
@@ -0,0 +1,112 @@
+LAMMPS (3 Aug 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# simple sucrose model with LATTE
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0    # turn off sorting of the coordinates
+
+read_data       data.sucrose
+Reading data file ...
+  orthogonal box = (0 0 0) to (17.203 18.009 21.643)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  45 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+# replicate system if requested
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+variable        nrep equal v_x*v_y*v_z
+if              "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity        all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all latte
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+run             100
+Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2
+  ghost atom cutoff = 2
+  binsize = 1, bins = 18 19 22
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.93 | 5.93 | 5.93 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -251.26617     -251.26617      16.617233    
+        10   0.025263738   -251.26631     -251.26617      8.0576369    
+        20   0.034232485   -251.26636     -251.26617      1.6672772    
+        30   0.059079585   -251.2665      -251.26617      11.058355    
+        40   0.055499785   -251.26648     -251.26617      14.837599    
+        50   0.058499496   -251.2665      -251.26617      6.7180488    
+        60   0.071094531   -251.26657     -251.26617      6.6131215    
+        70   0.084309398   -251.26665     -251.26617      12.372502    
+        80   0.1089929     -251.26679     -251.26617      8.8352747    
+        90   0.11378255    -251.26681     -251.26617      5.1175071    
+       100   0.13003967    -251.26691     -251.26617      8.2429118    
+Loop time of 14.4456 on 1 procs for 100 steps with 45 atoms
+
+Performance: 0.150 ns/day, 160.507 hours/ns, 6.923 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 7.5758e-05 | 7.5758e-05 | 7.5758e-05 |   0.0 |  0.00
+Bond    | 6.748e-06  | 6.748e-06  | 6.748e-06  |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 9.0137e-05 | 9.0137e-05 | 9.0137e-05 |   0.0 |  0.00
+Output  | 0.00025976 | 0.00025976 | 0.00025976 |   0.0 |  0.00
+Modify  | 14.445     | 14.445     | 14.445     |   0.0 | 99.99
+Other   |            | 0.0005283  |            |       |  0.00
+
+Nlocal:             45 ave          45 max          45 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:             59 ave          59 max          59 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 59
+Ave neighs/atom = 1.3111111
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:14
diff --git a/examples/latte/log.13Sep22.latte.water.md.g++.1 b/examples/latte/log.13Sep22.latte.water.md.g++.1
new file mode 100644
index 0000000000..04cc99135c
--- /dev/null
+++ b/examples/latte/log.13Sep22.latte.water.md.g++.1
@@ -0,0 +1,112 @@
+LAMMPS (3 Aug 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# simple water model with LATTE
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0    # turn off sorting of the coordinates
+
+read_data       data.water
+Reading data file ...
+  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  24 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+# replicate system if requested
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+variable        nrep equal v_x*v_y*v_z
+if              "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity        all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all latte
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# dynamics
+
+thermo          10
+run             100
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2
+  ghost atom cutoff = 2
+  binsize = 1, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -104.95596     -104.95596      48235.442    
+        10   336.53107     -105.96027     -104.95977      97996.851    
+        20   529.06408     -106.53023     -104.95733      131519.85    
+        30   753.62603     -107.19952     -104.959        49296.66     
+        40   716.65648     -107.08803     -104.95742      28307.121    
+        50   824.04392     -107.40823     -104.95836      102167.59    
+        60   933.56146     -107.73479     -104.95933      92508.517    
+        70   851.18489     -107.48767     -104.95711      13993.262    
+        80   999.8028      -107.93147     -104.95907      36700.736    
+        90   998.77488     -107.9257      -104.95636      107233.54    
+       100   1281.4438     -108.76963     -104.95992      49702.386    
+Loop time of 3.14578 on 1 procs for 100 steps with 24 atoms
+
+Performance: 0.687 ns/day, 34.953 hours/ns, 31.789 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.0818e-05 | 3.0818e-05 | 3.0818e-05 |   0.0 |  0.00
+Bond    | 4.704e-06  | 4.704e-06  | 4.704e-06  |   0.0 |  0.00
+Neigh   | 1.8668e-05 | 1.8668e-05 | 1.8668e-05 |   0.0 |  0.00
+Comm    | 0.00010831 | 0.00010831 | 0.00010831 |   0.0 |  0.00
+Output  | 0.00021087 | 0.00021087 | 0.00021087 |   0.0 |  0.01
+Modify  | 3.1452     | 3.1452     | 3.1452     |   0.0 | 99.98
+Other   |            | 0.0002339  |            |       |  0.01
+
+Nlocal:             24 ave          24 max          24 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             77 ave          77 max          77 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             31 ave          31 max          31 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 31
+Ave neighs/atom = 1.2916667
+Ave special neighs/atom = 0
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/latte/log.13Sep22.latte.water.min.g++.1 b/examples/latte/log.13Sep22.latte.water.min.g++.1
new file mode 100644
index 0000000000..1b1cc59e10
--- /dev/null
+++ b/examples/latte/log.13Sep22.latte.water.min.g++.1
@@ -0,0 +1,122 @@
+LAMMPS (3 Aug 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# simple water model with LATTE
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0    # turn off sorting of the coordinates
+
+read_data       data.water
+Reading data file ...
+  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  24 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+# replicate system if requested
+
+variable        x index 1
+variable        y index 1
+variable        z index 1
+
+variable        nrep equal v_x*v_y*v_z
+if              "${nrep} > 1" then "replicate $x $y $z"
+
+# initialize system
+
+velocity        all create 0.0 87287 loop geom
+
+pair_style      zero 1.0
+pair_coeff      * *
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all latte
+fix_modify      2 energy yes
+
+thermo_style    custom step temp pe etotal press
+
+# minimization
+
+thermo          10
+
+min_style       fire
+minimize        1.0e-4 1.0e-4 500 500
+Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
+Neighbor list info ...
+  update: every = 1 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2
+  ghost atom cutoff = 2
+  binsize = 1, bins = 7 7 7
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair zero, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d
+      bin: standard
+  Parameters for fire: 
+    dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin    integrator halfstepback 
+     0.1        20    1.1      0.5   0.25        0.99   10 0.02 eulerimplicit          yes 
+Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -104.95596     -104.95596      48235.442    
+        10   853.69689     -106.31143     -103.7734       79191.444    
+        20   1112.0893     -107.2723      -103.96607      82675.468    
+        30   1897.6249     -108.36769     -102.72608      71447.508    
+        40   3068.3491     -110.06452     -100.94237      47627.967    
+        50   3.730935      -110.16042     -110.14932      5913.0643    
+        60   28.603141     -110.18885     -110.10381      5778.8586    
+        66   54.717686     -110.21503     -110.05236      5739.5831    
+Loop time of 2.48723 on 1 procs for 66 steps with 24 atoms
+
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+  Stopping criterion = energy tolerance
+  Energy initial, next-to-last, final = 
+     -104.955957263186  -110.209885831179  -110.215033825672
+  Force two-norm initial, final = 19.119006 0.51695213
+  Force max component initial, final = 11.775801 0.1663917
+  Final line search alpha, max atom move = 0 0
+  Iterations, force evaluations = 66 69
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.7159e-05 | 2.7159e-05 | 2.7159e-05 |   0.0 |  0.00
+Bond    | 3.124e-06  | 3.124e-06  | 3.124e-06  |   0.0 |  0.00
+Neigh   | 1.0201e-05 | 1.0201e-05 | 1.0201e-05 |   0.0 |  0.00
+Comm    | 0.000109   | 0.000109   | 0.000109   |   0.0 |  0.00
+Output  | 0.00010568 | 0.00010568 | 0.00010568 |   0.0 |  0.00
+Modify  | 2.4866     | 2.4866     | 2.4866     |   0.0 | 99.98
+Other   |            | 0.0003552  |            |       |  0.01
+
+Nlocal:             24 ave          24 max          24 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:             75 ave          75 max          75 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:             33 ave          33 max          33 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 33
+Ave neighs/atom = 1.375
+Ave special neighs/atom = 0
+Neighbor list builds = 1
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/latte/log.19Sep17.latte.sucrose.md.g++.1 b/examples/latte/log.19Sep17.latte.sucrose.md.g++.1
deleted file mode 100644
index bc8843ef7f..0000000000
--- a/examples/latte/log.19Sep17.latte.sucrose.md.g++.1
+++ /dev/null
@@ -1,406 +0,0 @@
- The log file for latte_lib
- 
- CONTROL{                                          }                                                 
-  
- WARNING: variable JobName= is missing. I will use a default value instead ...
- WARNING: variable PARAMPATH= is missing. I will use a default value instead ...
- WARNING: variable DEBUGON= is missing. I will use a default value instead ...
- WARNING: variable FERMIM= is missing. I will use a default value instead ...
- WARNING: variable CGORLIB= is missing. I will use a default value instead ...
- WARNING: variable NORECS= is missing. I will use a default value instead ...
- WARNING: variable VDWON= is missing. I will use a default value instead ...
- WARNING: variable ORDERNMOL= is missing. I will use a default value instead ...
- WARNING: variable LCNON= is missing. I will use a default value instead ...
- WARNING: variable LCNITER= is missing. I will use a default value instead ...
- WARNING: variable MDON= is missing. I will use a default value instead ...
- WARNING: variable PBCON= is missing. I will use a default value instead ...
- WARNING: variable RESTART= is missing. I will use a default value instead ...
- WARNING: variable NGPU= is missing. I will use a default value instead ...
- WARNING: variable COMPFORCE= is missing. I will use a default value instead ...
- WARNING: variable DOSFIT= is missing. I will use a default value instead ...
- WARNING: variable INTS2FIT= is missing. I will use a default value instead ...
- WARNING: variable NFITSTEP= is missing. I will use a default value instead ...
- WARNING: variable QFIT= is missing. I will use a default value instead ...
- WARNING: variable PPFITON= is missing. I will use a default value instead ...
- WARNING: variable ALLFITON= is missing. I will use a default value instead ...
- WARNING: variable PPSTEP= is missing. I will use a default value instead ...
- WARNING: variable BISTEP= is missing. I will use a default value instead ...
- WARNING: variable PP2FIT= is missing. I will use a default value instead ...
- WARNING: variable BINT2FIT= is missing. I will use a default value instead ...
- WARNING: variable PPNMOL= is missing. I will use a default value instead ...
- WARNING: variable PPNGEOM= is missing. I will use a default value instead ...
- WARNING: variable PARREP= is missing. I will use a default value instead ...
- WARNING: variable VERBOSE= is missing. I will use a default value instead ...
- WARNING: variable MIXER= is missing. I will use a default value instead ...
- WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
- WARNING: variable CGTOL= is missing. I will use a default value instead ...
- WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ...
- WARNING: variable COULACC= is missing. I will use a default value instead ...
- WARNING: variable COULCUT= is missing. I will use a default value instead ...
- WARNING: variable COULR1= is missing. I will use a default value instead ...
- WARNING: variable CHTOL= is missing. I will use a default value instead ...
- WARNING: variable BETA= is missing. I will use a default value instead ...
- WARNING: variable MCSIGMA= is missing. I will use a default value instead ...
- WARNING: variable PPBETA= is missing. I will use a default value instead ...
- WARNING: variable PPSIGMA= is missing. I will use a default value instead ...
- WARNING: variable ER= is missing. I will use a default value instead ...
- WARNING: variable INITIALIZED= is missing. I will use a default value instead ...
-  
-  
- ############### Parameters used for this run ################
-  CONTROL{                                          
-  xControl=           1
-  DEBUGON=           0
-  FERMIM=           6
-  CGORLIB=           1
-  NORECS=           1
-  ENTROPYKIND=           1
-  PPOTON=           1
-  VDWON=           0
-  SPINON=           0
-  ELECTRO=           1
-  ELECMETH=           0
-  MAXSCF=         450
-  MINSP2ITER=          22
-  FULLQCONV=           1
-  QITER=           3
-  ORDERNMOL=           0
-  SPARSEON=           1
-  THRESHOLDON=           1
-  FILLINSTOP=         100
-  BLKSZ=           4
-  MSPARSE=        1500
-  LCNON=           0
-  LCNITER=           4
-  RELAX=           0
-  MAXITER=      100000
-  MDON=           1
-  PBCON=           1
-  RESTART=           0
-  CHARGE=           0
-  XBO=           1
-  XBODISON=           1
-  XBODISORDER=           5
-  NGPU=           2
-  KON=           0
-  COMPFORCE=           1
-  DOSFIT=           0
-  INTS2FIT=           1
-  NFITSTEP=        5000
-  QFIT=           0
-  PPFITON=           0
-  ALLFITON=           0
-  PPSTEP=         500
-  BISTEP=         500
-  PP2FIT=           2
-  BINT2FIT=           6
-  PPNMOL=          10
-  PPNGEOM=         200
-  PARREP=           0
-  VERBOSE=           0
-  MIXER=           0
-  RESTARTLIB=           0
-  CGTOL=   9.9999999747524271E-007
-  KBT=   0.0000000000000000     
-  SPINTOL=   1.0000000000000000E-004
-  ELEC_ETOL=   1.0000000474974513E-003
-  ELEC_QTOL=   1.0000000000000000E-008
-  COULACC=   9.9999999747524271E-007
-  COULCUT=  -500.00000000000000     
-  COULR1=   500.00000000000000     
-  BREAKTOL=   9.9999999999999995E-007
-  QMIX=  0.25000000000000000     
-  SPINMIX=  0.25000000000000000     
-  MDMIX=  0.25000000000000000     
-  NUMTHRESH=   9.9999999999999995E-007
-  CHTOL=   9.9999997764825821E-003
-  SKIN=   1.0000000000000000     
-  RLXFTOL=   9.9999999999999995E-008
-  BETA=   1000.0000000000000     
-  MCSIGMA=  0.20000000298023224     
-  PPBETA=   1000.0000000000000     
-  PPSIGMA=   9.9999997764825821E-003
-  ER=   1.0000000000000000     
-  JobName=MyJob                                                                                               
-  BASISTYPE=NONORTHO                                                                                            
-  SP2CONV=REL                                                                                                 
-  RELAXTYPE=SD                                                                                                  
-  PARAMPATH=./TBparam                                                                                           
-  COORDSFILE=./coords.dat                                                                                        
-  INITIALIZED= F
-  }                                                 
-  
- ./TBparam/electrons.dat
- MDCONTROL{                                        }                                                 
-  
- WARNING: variable RNDIST= is missing. I will use a default value instead ...
- WARNING: variable SEEDINIT= is missing. I will use a default value instead ...
- WARNING: variable NPTTYPE= is missing. I will use a default value instead ...
- WARNING: variable UDNEIGH= is missing. I will use a default value instead ...
- WARNING: variable DUMPFREQ= is missing. I will use a default value instead ...
- WARNING: variable RSFREQ= is missing. I will use a default value instead ...
- WARNING: variable WRTFREQ= is missing. I will use a default value instead ...
- WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ...
- WARNING: variable THERMPER= is missing. I will use a default value instead ...
- WARNING: variable THERMRUN= is missing. I will use a default value instead ...
- WARNING: variable NVTON= is missing. I will use a default value instead ...
- WARNING: variable NPTON= is missing. I will use a default value instead ...
- WARNING: variable AVEPER= is missing. I will use a default value instead ...
- WARNING: variable SEED= is missing. I will use a default value instead ...
- WARNING: variable SHOCKON= is missing. I will use a default value instead ...
- WARNING: variable SHOCKSTART= is missing. I will use a default value instead ...
- WARNING: variable SHOCKDIR= is missing. I will use a default value instead ...
- WARNING: variable MDADAPT= is missing. I will use a default value instead ...
- WARNING: variable GETHUG= is missing. I will use a default value instead ...
- WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
- WARNING: variable DT= is missing. I will use a default value instead ...
- WARNING: variable TEMPERATURE= is missing. I will use a default value instead ...
- WARNING: variable FRICTION= is missing. I will use a default value instead ...
- WARNING: variable PTARGET= is missing. I will use a default value instead ...
- WARNING: variable UPARTICLE= is missing. I will use a default value instead ...
- WARNING: variable USHOCK= is missing. I will use a default value instead ...
- WARNING: variable C0= is missing. I will use a default value instead ...
- WARNING: variable E0= is missing. I will use a default value instead ...
- WARNING: variable V0= is missing. I will use a default value instead ...
- WARNING: variable P0= is missing. I will use a default value instead ...
- WARNING: variable DUMMY= is missing. I will use a default value instead ...
-  
-  
- ############### Parameters used for this run ################
-  MDCONTROL{                                        
-  MAXITER=          -1
-  UDNEIGH=           1
-  DUMPFREQ=         250
-  RSFREQ=         500
-  WRTFREQ=          25
-  TOINITTEMP5=           1
-  THERMPER=         500
-  THERMRUN=       50000
-  NVTON=           0
-  NPTON=           0
-  AVEPER=        1000
-  SEED=          54
-  SHOCKON=           0
-  SHOCKSTART=      100000
-  SHOCKDIR=           1
-  MDADAPT=           0
-  GETHUG=           0
-  RSLEVEL=           0
-  DT=  0.25000000000000000     
-  TEMPERATURE=   300.00000000000000     
-  FRICTION=   1000.0000000000000     
-  PTARGET=   0.0000000000000000     
-  UPARTICLE=   500.00000000000000     
-  USHOCK=  -4590.0000000000000     
-  C0=   1300.0000000000000     
-  E0=  -795.72497558593750     
-  V0=   896.98486328125000     
-  P0=   8.3149001002311707E-002
-  RNDIST=GAUSSIAN                                                                                            
-  SEEDINIT=UNIFORM                                                                                             
-  NPTTYPE=ISO                                                                                                 
-  DUMMY= F
-  }                                                 
-  
- LIBCALLS           0
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15165627147849        13.850829743067372        0.0000000000000000        3.9653384620309846     
- LIBCALLS           1
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15142147081917        13.850596160685321        0.0000000000000000        3.9653428217526296     
- LIBCALLS           2
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15072431717670        13.849902902335046        0.0000000000000000        3.9653556077235628     
- LIBCALLS           3
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14958682134301        13.848772166382796        0.0000000000000000        3.9653762812719782     
- LIBCALLS           4
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14804481054080        13.847240065975685        0.0000000000000000        3.9654039257311324     
- LIBCALLS           5
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14614669298459        13.845355347298943        0.0000000000000000        3.9654372593625880     
- LIBCALLS           6
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14395200541782        13.843177681164811        0.0000000000000000        3.9654747563744728     
- LIBCALLS           7
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14152950027858        13.840775605612510        0.0000000000000000        3.9655146828204026     
- LIBCALLS           8
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13895477239572        13.838224210058369        0.0000000000000000        3.9655551214573213     
- LIBCALLS           9
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13630808318862        13.835602658269416        0.0000000000000000        3.9655940696401335     
- LIBCALLS          10
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13367156672246        13.832991646694552        0.0000000000000000        3.9656294961085377     
- LIBCALLS          11
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13112695791978        13.830470890853416        0.0000000000000000        3.9656594331001127     
- LIBCALLS          12
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12875304084571        13.828116721514562        0.0000000000000000        3.9656820468287637     
- LIBCALLS          13
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12662314462005        13.825999860613845        0.0000000000000000        3.9656956633599689     
- LIBCALLS          14
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12480303363179        13.824183432931337        0.0000000000000000        3.9656988576578489     
- LIBCALLS          15
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12334906554690        13.822721254684298        0.0000000000000000        3.9656905013961525     
- LIBCALLS          16
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12230649281338        13.821656427050725        0.0000000000000000        3.9656697961568699     
- LIBCALLS          17
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12170820445976        13.821020251989051        0.0000000000000000        3.9656362957330207     
- LIBCALLS          18
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12157378544725        13.820831478957400        0.0000000000000000        3.9655899465557289     
- LIBCALLS          19
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12190902409918        13.821095885466233        0.0000000000000000        3.9655310732858191     
- LIBCALLS          20
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12270578464654        13.821806190548854        0.0000000000000000        3.9654603894825375     
- LIBCALLS          21
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12394226924755        13.822942298269552        0.0000000000000000        3.9653789701528157     
- LIBCALLS          22
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12558369933174        13.824471866833779        0.0000000000000000        3.9652882392864672     
- LIBCALLS          23
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12758334335854        13.826351196916939        0.0000000000000000        3.9651899208403507     
- LIBCALLS          24
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12988392857540        13.828526429544008        0.0000000000000000        3.9650859962581815     
- LIBCALLS          25
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13241933900565        13.830935038404082        0.0000000000000000        3.9649786471076300     
- LIBCALLS          26
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13511663668885        13.833507593821677        0.0000000000000000        3.9648702062183578     
- LIBCALLS          27
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13789821166085        13.836169765592846        0.0000000000000000        3.9647630647732250     
- LIBCALLS          28
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14068416314257        13.838844520440762        0.0000000000000000        3.9646596094056243     
- LIBCALLS          29
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14339478125902        13.841454456993119        0.0000000000000000        3.9645621614306648     
- LIBCALLS          30
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14595299166797        13.843924209084781        0.0000000000000000        3.9644728862209537     
- LIBCALLS          31
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14828672908391        13.846182838096166        0.0000000000000000        3.9643937231592781     
- LIBCALLS          32
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15033121417270        13.848166127650318        0.0000000000000000        3.9643263326484774     
- LIBCALLS          33
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15203097820654        13.849818691045462        0.0000000000000000        3.9642720350529470     
- LIBCALLS          34
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15334158494318        13.851095804201121        0.0000000000000000        3.9642317563508436     
- LIBCALLS          35
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15423101277941        13.851964884709183        0.0000000000000000        3.9642060118064197     
- LIBCALLS          36
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15468060067406        13.852406550643760        0.0000000000000000        3.9641948735126151     
- LIBCALLS          37
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15468556770435        13.852415210893483        0.0000000000000000        3.9641979705462513     
- LIBCALLS          38
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15425506702360        13.851999160128511        0.0000000000000000        3.9642145018322728     
- LIBCALLS          39
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15341177086162        13.851180175004831        0.0000000000000000        3.9642432622019754     
- LIBCALLS          40
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15219100341108        13.849992631968849        0.0000000000000000        3.9642826797086155     
- LIBCALLS          41
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15063948253476        13.848482189284203        0.0000000000000000        3.9643308764467280     
- LIBCALLS          42
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14881366363778        13.846704095034502        0.0000000000000000        3.9643857194231229     
- LIBCALLS          43
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14677783841711        13.844721197666447        0.0000000000000000        3.9644449063996254     
- LIBCALLS          44
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14460195130079        13.842601745208173        0.0000000000000000        3.9645060327113080     
- LIBCALLS          45
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14235930197236        13.840417063344470        0.0000000000000000        3.9645666751650537     
- LIBCALLS          46
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14012416839108        13.838239201362184        0.0000000000000000        3.9646244709241216     
- LIBCALLS          47
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13796944534135        13.836138629087953        0.0000000000000000        3.9646771958199687     
- LIBCALLS          48
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13596436459642        13.834182058508610        0.0000000000000000        3.9647228360374207     
- LIBCALLS          49
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13417236277201        13.832430452024822        0.0000000000000000        3.9647596471475066     
- LIBCALLS          50
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13264918465853        13.830937266579358        0.0000000000000000        3.9647862263274365     
- LIBCALLS          51
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13144121811348        13.829746970164395        0.0000000000000000        3.9648015300858930     
- LIBCALLS          52
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13058418584075        13.828893856279002        0.0000000000000000        3.9648049379175174     
- LIBCALLS          53
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13010212355317        13.828401171909800        0.0000000000000000        3.9647962482159476     
- LIBCALLS          54
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13000675986638        13.828280567696357        0.0000000000000000        3.9647757005033171     
- LIBCALLS          55
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13029725443062        13.828531873218640        0.0000000000000000        3.9647439679967813     
- LIBCALLS          56
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13096031859556        13.829143196581525        0.0000000000000000        3.9647021412055241     
- LIBCALLS          57
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13197071275096        13.830091344339912        0.0000000000000000        3.9646517009757813     
- LIBCALLS          58
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13329208290526        13.831342554670950        0.0000000000000000        3.9645944691057076     
- LIBCALLS          59
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13487817952188        13.832853532802908        0.0000000000000000        3.9645325717081379     
- LIBCALLS          60
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13667431785007        13.834572772174083        0.0000000000000000        3.9644683636269380     
- LIBCALLS          61
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13861917436014        13.836442137716100        0.0000000000000000        3.9644043716683206     
- LIBCALLS          62
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14064674344610        13.838398678492441        0.0000000000000000        3.9643432117931376     
- LIBCALLS          63
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14268847880851        13.840376626541268        0.0000000000000000        3.9642875107994442     
- LIBCALLS          64
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14467552446979        13.842309527587247        0.0000000000000000        3.9642398279114381     
- LIBCALLS          65
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14654097615647        13.844132438475109        0.0000000000000000        3.9642025589783412     
- LIBCALLS          66
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14822207995957        13.845784117078871        0.0000000000000000        3.9641778771678413     
- LIBCALLS          67
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14966231911774        13.847209123749478        0.0000000000000000        3.9641676470155103     
- LIBCALLS          68
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15081329445576        13.848359751049152        0.0000000000000000        3.9641733618391299     
- LIBCALLS          69
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15163634076458        13.849197700537186        0.0000000000000000        3.9641960937768981     
- LIBCALLS          70
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15210380659516        13.849695432596437        0.0000000000000000        3.9642364336978391     
- LIBCALLS          71
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15219997215792        13.849837127658775        0.0000000000000000        3.9642944914660605     
- LIBCALLS          72
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15192153900722        13.849619213627008        0.0000000000000000        3.9643698667021590     
- LIBCALLS          73
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15127769530471        13.849050434626310        0.0000000000000000        3.9644616585289247     
- LIBCALLS          74
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.15028974592457        13.848151458176057        0.0000000000000000        3.9645684873567908     
- LIBCALLS          75
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14899032381624        13.846954040343237        0.0000000000000000        3.9646885325372980     
- LIBCALLS          76
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14742221364327        13.845499789571511        0.0000000000000000        3.9648195821504211     
- LIBCALLS          77
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14563684020112        13.843838588134755        0.0000000000000000        3.9649591055666282     
- LIBCALLS          78
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14369246883172        13.842026744273829        0.0000000000000000        3.9651043223068876     
- LIBCALLS          79
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14165219754119        13.840124957235691        0.0000000000000000        3.9652522794782556     
- LIBCALLS          80
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13958181195608        13.838196181062383        0.0000000000000000        3.9653999492835532     
- LIBCALLS          81
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13754757713065        13.836303471774007        0.0000000000000000        3.9655443071963385     
- LIBCALLS          82
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13561405478509        13.834507896249461        0.0000000000000000        3.9656824354232736     
- LIBCALLS          83
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13384198639028        13.832866571528193        0.0000000000000000        3.9658115908515681     
- LIBCALLS          84
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13228634940748        13.831430891696755        0.0000000000000000        3.9659292903699495     
- LIBCALLS          85
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13099461122306        13.830244986101496        0.0000000000000000        3.9660333724384569     
- LIBCALLS          86
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13000526350720        13.829344440260281        0.0000000000000000        3.9661220782532145     
- LIBCALLS          87
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12934661713206        13.828755299191645        0.0000000000000000        3.9661940662588862     
- LIBCALLS          88
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12903595764971        13.828493364127572        0.0000000000000000        3.9662484623936765     
- LIBCALLS          89
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12907904533250        13.828563786156602        0.0000000000000000        3.9662848954537067     
- LIBCALLS          90
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.12946994320248        13.828960955791626        0.0000000000000000        3.9663034756730777     
- LIBCALLS          91
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13019123489619        13.829668684955367        0.0000000000000000        3.9663048073711558     
- LIBCALLS          92
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13121457766835        13.830660675785223        0.0000000000000000        3.9662899643566578     
- LIBCALLS          93
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13250159637499        13.831901269302985        0.0000000000000000        3.9662604605307470     
- LIBCALLS          94
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13400508153813        13.833346464674193        0.0000000000000000        3.9662181906403653     
- LIBCALLS          95
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13567049003717        13.834945196074795        0.0000000000000000        3.9661653991148187     
- LIBCALLS          96
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13743766487022        13.836640848231452        0.0000000000000000        3.9661045863001441     
- LIBCALLS          97
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.13924277096038        13.838372983906890        0.0000000000000000        3.9660384593805307     
- LIBCALLS          98
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14102036682124        13.840079246589914        0.0000000000000000        3.9659698320311318     
- LIBCALLS          99
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14270555407057        13.841697390518378        0.0000000000000000        3.9659015537535014     
- LIBCALLS         100
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -261.14423615166146        13.843167378892108        0.0000000000000000        3.9658364191978137     
diff --git a/examples/latte/log.19Sep17.latte.water.md.g++.1 b/examples/latte/log.19Sep17.latte.water.md.g++.1
deleted file mode 100644
index f4603f5963..0000000000
--- a/examples/latte/log.19Sep17.latte.water.md.g++.1
+++ /dev/null
@@ -1,406 +0,0 @@
- The log file for latte_lib
- 
- CONTROL{                                          }                                                 
-  
- WARNING: variable JobName= is missing. I will use a default value instead ...
- WARNING: variable PARAMPATH= is missing. I will use a default value instead ...
- WARNING: variable DEBUGON= is missing. I will use a default value instead ...
- WARNING: variable FERMIM= is missing. I will use a default value instead ...
- WARNING: variable CGORLIB= is missing. I will use a default value instead ...
- WARNING: variable NORECS= is missing. I will use a default value instead ...
- WARNING: variable VDWON= is missing. I will use a default value instead ...
- WARNING: variable ORDERNMOL= is missing. I will use a default value instead ...
- WARNING: variable LCNON= is missing. I will use a default value instead ...
- WARNING: variable LCNITER= is missing. I will use a default value instead ...
- WARNING: variable MDON= is missing. I will use a default value instead ...
- WARNING: variable PBCON= is missing. I will use a default value instead ...
- WARNING: variable RESTART= is missing. I will use a default value instead ...
- WARNING: variable NGPU= is missing. I will use a default value instead ...
- WARNING: variable COMPFORCE= is missing. I will use a default value instead ...
- WARNING: variable DOSFIT= is missing. I will use a default value instead ...
- WARNING: variable INTS2FIT= is missing. I will use a default value instead ...
- WARNING: variable NFITSTEP= is missing. I will use a default value instead ...
- WARNING: variable QFIT= is missing. I will use a default value instead ...
- WARNING: variable PPFITON= is missing. I will use a default value instead ...
- WARNING: variable ALLFITON= is missing. I will use a default value instead ...
- WARNING: variable PPSTEP= is missing. I will use a default value instead ...
- WARNING: variable BISTEP= is missing. I will use a default value instead ...
- WARNING: variable PP2FIT= is missing. I will use a default value instead ...
- WARNING: variable BINT2FIT= is missing. I will use a default value instead ...
- WARNING: variable PPNMOL= is missing. I will use a default value instead ...
- WARNING: variable PPNGEOM= is missing. I will use a default value instead ...
- WARNING: variable PARREP= is missing. I will use a default value instead ...
- WARNING: variable VERBOSE= is missing. I will use a default value instead ...
- WARNING: variable MIXER= is missing. I will use a default value instead ...
- WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
- WARNING: variable CGTOL= is missing. I will use a default value instead ...
- WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ...
- WARNING: variable COULACC= is missing. I will use a default value instead ...
- WARNING: variable COULCUT= is missing. I will use a default value instead ...
- WARNING: variable COULR1= is missing. I will use a default value instead ...
- WARNING: variable CHTOL= is missing. I will use a default value instead ...
- WARNING: variable BETA= is missing. I will use a default value instead ...
- WARNING: variable MCSIGMA= is missing. I will use a default value instead ...
- WARNING: variable PPBETA= is missing. I will use a default value instead ...
- WARNING: variable PPSIGMA= is missing. I will use a default value instead ...
- WARNING: variable ER= is missing. I will use a default value instead ...
- WARNING: variable INITIALIZED= is missing. I will use a default value instead ...
-  
-  
- ############### Parameters used for this run ################
-  CONTROL{                                          
-  xControl=           1
-  DEBUGON=           0
-  FERMIM=           6
-  CGORLIB=           1
-  NORECS=           1
-  ENTROPYKIND=           1
-  PPOTON=           1
-  VDWON=           0
-  SPINON=           0
-  ELECTRO=           1
-  ELECMETH=           0
-  MAXSCF=         450
-  MINSP2ITER=          22
-  FULLQCONV=           1
-  QITER=           3
-  ORDERNMOL=           0
-  SPARSEON=           1
-  THRESHOLDON=           1
-  FILLINSTOP=         100
-  BLKSZ=           4
-  MSPARSE=        1500
-  LCNON=           0
-  LCNITER=           4
-  RELAX=           0
-  MAXITER=      100000
-  MDON=           1
-  PBCON=           1
-  RESTART=           0
-  CHARGE=           0
-  XBO=           1
-  XBODISON=           1
-  XBODISORDER=           5
-  NGPU=           2
-  KON=           0
-  COMPFORCE=           1
-  DOSFIT=           0
-  INTS2FIT=           1
-  NFITSTEP=        5000
-  QFIT=           0
-  PPFITON=           0
-  ALLFITON=           0
-  PPSTEP=         500
-  BISTEP=         500
-  PP2FIT=           2
-  BINT2FIT=           6
-  PPNMOL=          10
-  PPNGEOM=         200
-  PARREP=           0
-  VERBOSE=           0
-  MIXER=           0
-  RESTARTLIB=           0
-  CGTOL=   9.9999999747524271E-007
-  KBT=   0.0000000000000000     
-  SPINTOL=   1.0000000000000000E-004
-  ELEC_ETOL=   1.0000000474974513E-003
-  ELEC_QTOL=   1.0000000000000000E-008
-  COULACC=   9.9999999747524271E-007
-  COULCUT=  -500.00000000000000     
-  COULR1=   500.00000000000000     
-  BREAKTOL=   9.9999999999999995E-007
-  QMIX=  0.25000000000000000     
-  SPINMIX=  0.25000000000000000     
-  MDMIX=  0.25000000000000000     
-  NUMTHRESH=   9.9999999999999995E-007
-  CHTOL=   9.9999997764825821E-003
-  SKIN=   1.0000000000000000     
-  RLXFTOL=   9.9999999999999995E-008
-  BETA=   1000.0000000000000     
-  MCSIGMA=  0.20000000298023224     
-  PPBETA=   1000.0000000000000     
-  PPSIGMA=   9.9999997764825821E-003
-  ER=   1.0000000000000000     
-  JobName=MyJob                                                                                               
-  BASISTYPE=NONORTHO                                                                                            
-  SP2CONV=REL                                                                                                 
-  RELAXTYPE=SD                                                                                                  
-  PARAMPATH=./TBparam                                                                                           
-  COORDSFILE=./coords.dat                                                                                        
-  INITIALIZED= F
-  }                                                 
-  
- ./TBparam/electrons.dat
- MDCONTROL{                                        }                                                 
-  
- WARNING: variable RNDIST= is missing. I will use a default value instead ...
- WARNING: variable SEEDINIT= is missing. I will use a default value instead ...
- WARNING: variable NPTTYPE= is missing. I will use a default value instead ...
- WARNING: variable UDNEIGH= is missing. I will use a default value instead ...
- WARNING: variable DUMPFREQ= is missing. I will use a default value instead ...
- WARNING: variable RSFREQ= is missing. I will use a default value instead ...
- WARNING: variable WRTFREQ= is missing. I will use a default value instead ...
- WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ...
- WARNING: variable THERMPER= is missing. I will use a default value instead ...
- WARNING: variable THERMRUN= is missing. I will use a default value instead ...
- WARNING: variable NVTON= is missing. I will use a default value instead ...
- WARNING: variable NPTON= is missing. I will use a default value instead ...
- WARNING: variable AVEPER= is missing. I will use a default value instead ...
- WARNING: variable SEED= is missing. I will use a default value instead ...
- WARNING: variable SHOCKON= is missing. I will use a default value instead ...
- WARNING: variable SHOCKSTART= is missing. I will use a default value instead ...
- WARNING: variable SHOCKDIR= is missing. I will use a default value instead ...
- WARNING: variable MDADAPT= is missing. I will use a default value instead ...
- WARNING: variable GETHUG= is missing. I will use a default value instead ...
- WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
- WARNING: variable DT= is missing. I will use a default value instead ...
- WARNING: variable TEMPERATURE= is missing. I will use a default value instead ...
- WARNING: variable FRICTION= is missing. I will use a default value instead ...
- WARNING: variable PTARGET= is missing. I will use a default value instead ...
- WARNING: variable UPARTICLE= is missing. I will use a default value instead ...
- WARNING: variable USHOCK= is missing. I will use a default value instead ...
- WARNING: variable C0= is missing. I will use a default value instead ...
- WARNING: variable E0= is missing. I will use a default value instead ...
- WARNING: variable V0= is missing. I will use a default value instead ...
- WARNING: variable P0= is missing. I will use a default value instead ...
- WARNING: variable DUMMY= is missing. I will use a default value instead ...
-  
-  
- ############### Parameters used for this run ################
-  MDCONTROL{                                        
-  MAXITER=          -1
-  UDNEIGH=           1
-  DUMPFREQ=         250
-  RSFREQ=         500
-  WRTFREQ=          25
-  TOINITTEMP5=           1
-  THERMPER=         500
-  THERMRUN=       50000
-  NVTON=           0
-  NPTON=           0
-  AVEPER=        1000
-  SEED=          54
-  SHOCKON=           0
-  SHOCKSTART=      100000
-  SHOCKDIR=           1
-  MDADAPT=           0
-  GETHUG=           0
-  RSLEVEL=           0
-  DT=  0.25000000000000000     
-  TEMPERATURE=   300.00000000000000     
-  FRICTION=   1000.0000000000000     
-  PTARGET=   0.0000000000000000     
-  UPARTICLE=   500.00000000000000     
-  USHOCK=  -4590.0000000000000     
-  C0=   1300.0000000000000     
-  E0=  -795.72497558593750     
-  V0=   896.98486328125000     
-  P0=   8.3149001002311707E-002
-  RNDIST=GAUSSIAN                                                                                            
-  SEEDINIT=UNIFORM                                                                                             
-  NPTTYPE=ISO                                                                                                 
-  DUMMY= F
-  }                                                 
-  
- LIBCALLS           0
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -110.94281402417451        9.3197859655447317        0.0000000000000000        3.3331152608769714     
- LIBCALLS           1
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -111.00875524736128        9.3653691493930946        0.0000000000000000        3.3307590218500454     
- LIBCALLS           2
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -111.20542679804305        9.5022104076319209        0.0000000000000000        3.3237269236958826     
- LIBCALLS           3
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -111.52938059528239        9.7304811436977623        0.0000000000000000        3.3121168872278743     
- LIBCALLS           4
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -111.97463249071366        10.050121693432235        0.0000000000000000        3.2961492065207088     
- LIBCALLS           5
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -112.53270518796754        10.460328095449432        0.0000000000000000        3.2761112890303719     
- LIBCALLS           6
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.19233973551384        10.958848347453728        0.0000000000000000        3.2524094948032394     
- LIBCALLS           7
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.93936061504219        11.541120618354967        0.0000000000000000        3.2255715906285793     
- LIBCALLS           8
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -114.75657630591589        12.199315594286325        0.0000000000000000        3.1962412869596100     
- LIBCALLS           9
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -115.62363727592754        12.921383532128770        0.0000000000000000        3.1652236023838971     
- LIBCALLS          10
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -116.51738028417616        13.690253224922545        0.0000000000000000        3.1333864449223818     
- LIBCALLS          11
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -117.41167836078414        14.483370804317431        0.0000000000000000        3.1018474945925432     
- LIBCALLS          12
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -118.27888830961329        15.272791625586624        0.0000000000000000        3.0716022180609772     
- LIBCALLS          13
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.09006809777934        16.026020995592610        0.0000000000000000        3.0437832241644842     
- LIBCALLS          14
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.81665859965702        16.707725410478066        0.0000000000000000        3.0194382402972129     
- LIBCALLS          15
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.43171665196000        17.282293509806884        0.0000000000000000        2.9995944159949395     
- LIBCALLS          16
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.91202932933264        17.717025741135480        0.0000000000000000        2.9850159611897484     
- LIBCALLS          17
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.23935305628714        17.985521384886379        0.0000000000000000        2.9763132734231292     
- LIBCALLS          18
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.40195013006486        18.070687763205626        0.0000000000000000        2.9738279411203812     
- LIBCALLS          19
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.39540873020161        17.966785565900089        0.0000000000000000        2.9776410698341418     
- LIBCALLS          20
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.22299732491055        17.680085363043698        0.0000000000000000        2.9875419962840417     
- LIBCALLS          21
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.89520311723561        17.228004261852682        0.0000000000000000        3.0030824758482719     
- LIBCALLS          22
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.42892991839108        16.636927104987372        0.0000000000000000        3.0235548851138652     
- LIBCALLS          23
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.84603562384113        15.939176953031323        0.0000000000000000        3.0480682132279808     
- LIBCALLS          24
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.17151378155378        15.169713318754383        0.0000000000000000        3.0757033760823562     
- LIBCALLS          25
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -118.43237009319661        14.363090728730079        0.0000000000000000        3.1053593079625457     
- LIBCALLS          26
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -117.65587959220025        13.551051330611342        0.0000000000000000        3.1359367589132958     
- LIBCALLS          27
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -116.86794783202731        12.760928656005802        0.0000000000000000        3.1665525874091585     
- LIBCALLS          28
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -116.09314111752745        12.014864684105008        0.0000000000000000        3.1962157162544820     
- LIBCALLS          29
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -115.35329645548983        11.329720850249741        0.0000000000000000        3.2241713466126849     
- LIBCALLS          30
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -114.66766945168203        10.717501941208962        0.0000000000000000        3.2497326120829619     
- LIBCALLS          31
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -114.05267853351812        10.186102377105355        0.0000000000000000        3.2723439005172468     
- LIBCALLS          32
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.52195471723405        9.7402032028335377        0.0000000000000000        3.2915777178346559     
- LIBCALLS          33
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.08654808143162        9.3821857555240076        0.0000000000000000        3.3070881064986164     
- LIBCALLS          34
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -112.75494140290169        9.1129669843369658        0.0000000000000000        3.3186769594405297     
- LIBCALLS          35
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -112.53346080566452        8.9326971516334606        0.0000000000000000        3.3261797960311763     
- LIBCALLS          36
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -112.42631053676025        8.8412887543407273        0.0000000000000000        3.3295101207595583     
- LIBCALLS          37
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -112.43567911088179        8.8387604511711384        0.0000000000000000        3.3286360397306387     
- LIBCALLS          38
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -112.56180874683180        8.9253908783870841        0.0000000000000000        3.3235794828927934     
- LIBCALLS          39
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -112.80290981416660        9.1016780459478674        0.0000000000000000        3.3144303393175201     
- LIBCALLS          40
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.15529209572232        9.3681021116147463        0.0000000000000000        3.3012719922659173     
- LIBCALLS          41
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.61284717182851        9.7246892073080176        0.0000000000000000        3.2843276907821406     
- LIBCALLS          42
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -114.16711238367500        10.170382433756300        0.0000000000000000        3.2638758866524444     
- LIBCALLS          43
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -114.80697882175535        10.702240750749448        0.0000000000000000        3.2402928278295451     
- LIBCALLS          44
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -115.51862249254057        11.314512276989859        0.0000000000000000        3.2140189987358694     
- LIBCALLS          45
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -116.28534475502829        11.997664972113199        0.0000000000000000        3.1855791836729437     
- LIBCALLS          46
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -117.08723294353808        12.737504349188432        0.0000000000000000        3.1557205936583181     
- LIBCALLS          47
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -117.90172272355942        13.514542609912253        0.0000000000000000        3.1252466759266087     
- LIBCALLS          48
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -118.70392627447073        14.303827027310493        0.0000000000000000        3.0950533786893732     
- LIBCALLS          49
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.46728361372288        15.075425279261220        0.0000000000000000        3.0661202668284480     
- LIBCALLS          50
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.16480071670361        15.795723720235596        0.0000000000000000        3.0394030522382605     
- LIBCALLS          51
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.77012122199473        16.429579578207949        0.0000000000000000        3.0158910566711334     
- LIBCALLS          52
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.25943485841766        16.943195338409559        0.0000000000000000        2.9964108616830281     
- LIBCALLS          53
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.61275582007269        17.307379355481601        0.0000000000000000        2.9817016064731785     
- LIBCALLS          54
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.81557415209883        17.500688554193868        0.0000000000000000        2.9722905637821611     
- LIBCALLS          55
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.85979389563140        17.511877645177901        0.0000000000000000        2.9685356305551474     
- LIBCALLS          56
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.74454585055143        17.341170281709367        0.0000000000000000        2.9705149057151141     
- LIBCALLS          57
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.47625724150488        17.000096879575938        0.0000000000000000        2.9780008785307088     
- LIBCALLS          58
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.06771474420596        16.509959464438374        0.0000000000000000        2.9906138266349656     
- LIBCALLS          59
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.53702830874704        15.899266098308772        0.0000000000000000        3.0078351734174715     
- LIBCALLS          60
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.90667912574422        15.200652842845301        0.0000000000000000        3.0288733658622142     
- LIBCALLS          61
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.20142467775943        14.447825469624703        0.0000000000000000        3.0529481020908245     
- LIBCALLS          62
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -118.44747494197328        13.672949108115853        0.0000000000000000        3.0790791220573088     
- LIBCALLS          63
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -117.67063237406208        12.904741667499017        0.0000000000000000        3.1063745183559131     
- LIBCALLS          64
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -116.89550228683500        12.167344616151606        0.0000000000000000        3.1339818740985033     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -116.14487351718614        11.479908971904207        0.0000000000000000        3.1610748652786995     
- LIBCALLS          66
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -115.43917601644073        10.856755674815151        0.0000000000000000        3.1869042214936911     
- LIBCALLS          67
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -114.79630542914917        10.307930318909381        0.0000000000000000        3.2107896540741994     
- LIBCALLS          68
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -114.23118520942130        9.8399835349372715        0.0000000000000000        3.2322754400486997     
- LIBCALLS          69
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.75645667348935        9.4568320682906393        0.0000000000000000        3.2508686207040949     
- LIBCALLS          70
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.38220191758144        9.1605931457952803        0.0000000000000000        3.2662052636761625     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.11651461323785        8.9523172650382463        0.0000000000000000        3.2778578161416640     
- LIBCALLS          72
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -112.96490300473705        8.8325758589074610        0.0000000000000000        3.2856373346184280     
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- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -112.93101384064629        8.8018792766284140        0.0000000000000000        3.2893376450243901     
- LIBCALLS          74
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.01657988020818        8.8609123616606951        0.0000000000000000        3.2887786713823335     
- LIBCALLS          75
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.22122702505257        9.0105808374276855        0.0000000000000000        3.2838806809960044     
- LIBCALLS          76
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.54255812607462        9.2518619694254909        0.0000000000000000        3.2746170980725564     
- LIBCALLS          77
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -113.97595003796289        9.5854566564348804        0.0000000000000000        3.2610495238703536     
- LIBCALLS          78
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -114.51445216471619        10.011242264155852        0.0000000000000000        3.2433103887056101     
- LIBCALLS          79
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -115.14835871057100        10.527538366743359        0.0000000000000000        3.2217018278255036     
- LIBCALLS          80
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -115.86512618816471        11.130220642932718        0.0000000000000000        3.1966546818138903     
- LIBCALLS          81
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -116.64916580084807        11.811746817430592        0.0000000000000000        3.1687509169099037     
- LIBCALLS          82
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -117.48162972769103        12.560201275368994        0.0000000000000000        3.1387793445426220     
- LIBCALLS          83
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -118.34080112521505        13.358507776606700        0.0000000000000000        3.1076005013428842     
- LIBCALLS          84
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.20206255799097        14.183999576696523        0.0000000000000000        3.0762625451098367     
- LIBCALLS          85
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.03875955947012        15.008549885925623        0.0000000000000000        3.0458557745855401     
- LIBCALLS          86
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.82281065648482        15.799445052997022        0.0000000000000000        3.0175902569508040     
- LIBCALLS          87
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.52638053902615        16.521105731022047        0.0000000000000000        2.9925661691795984     
- LIBCALLS          88
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.12297505178334        17.137613862262167        0.0000000000000000        2.9718740800190462     
- LIBCALLS          89
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.58954501498538        17.615819283155187        0.0000000000000000        2.9563457612376758     
- LIBCALLS          90
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.90768650775293        17.928615619513138        0.0000000000000000        2.9466637669908935     
- LIBCALLS          91
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -123.06510359278838        18.057846294334183        0.0000000000000000        2.9432773288779130     
- LIBCALLS          92
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -123.05653995529889        17.996310208253615        0.0000000000000000        2.9463730237128352     
- LIBCALLS          93
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.88443709725219        17.748486968230267        0.0000000000000000        2.9557418006906766     
- LIBCALLS          94
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.55804625906457        17.329857520510558        0.0000000000000000        2.9710497340098647     
- LIBCALLS          95
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -122.09316916859144        16.764989519228550        0.0000000000000000        2.9916333369114647     
- LIBCALLS          96
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -121.51050736457847        16.084787212290774        0.0000000000000000        3.0167038701280053     
- LIBCALLS          97
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.83475656442954        15.323405512114466        0.0000000000000000        3.0451593241515909     
- LIBCALLS          98
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -120.09218577985371        14.515310319889227        0.0000000000000000        3.0759929793994090     
- LIBCALLS          99
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -119.30969482099719        13.692843612811791        0.0000000000000000        3.1081426979179545     
- LIBCALLS         100
- Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -118.51358261827596        12.884492109393644        0.0000000000000000        3.1405428597121636     
diff --git a/examples/latte/log.21Jun18.latte.graphene.boxrelax.g++.1 b/examples/latte/log.21Jun18.latte.graphene.boxrelax.g++.1
deleted file mode 100644
index 3a37136fd3..0000000000
--- a/examples/latte/log.21Jun18.latte.graphene.boxrelax.g++.1
+++ /dev/null
@@ -1,170 +0,0 @@
-LAMMPS (11 May 2018)
-# Simple water model with LATTE
-
-units		metal
-atom_style	full
-atom_modify     sort 0 0.0    # turn off sorting of the coordinates
-
-read_data       data.graphene.boxrel
-  triclinic box = (0 0 0) to (10 8 20) with tilt (4.89859e-16 1.22465e-15 1.22465e-15)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  32 atoms
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-
-# replicate system if requested
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable        nrep equal v_x*v_y*v_z
-if              "${nrep} > 1" then "replicate $x $y $z"
-
-# initialize system
-
-velocity	all create 0.0 87287 loop geom
-
-pair_style      zero 1.0
-pair_coeff	* *
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes
-
-timestep        0.00025
-
-fix 1 all box/relax iso 0.0 vmax 0.001
-
-fix             2 all latte NULL
-fix_modify      2 energy yes
-
-thermo_style    custom   etotal
-
-# minimization
-
-thermo          1
-fix 3 all print 1 "Total Energy ="
-min_style cg
-min_modify dmax 0.1
-min_modify line quadratic
-minimize        1.0e-4 1.0e-4 10000 10000
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2
-  ghost atom cutoff = 2
-  binsize = 1, bins = 11 9 20
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair zero, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton/tri
-      stencil: half/bin/3d/newton/tri
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 6.779 | 6.779 | 6.779 Mbytes
-TotEng 
-  -247.46002 
-  -247.67224 
-  -247.87937 
-  -248.08148 
-  -248.27865 
-  -248.47096 
-  -248.65851 
-  -248.84137 
-  -249.01964 
-  -249.19342 
-  -249.36281 
-  -249.52791 
-  -249.68883 
-   -249.8457 
-  -249.99865 
-   -250.1478 
-  -250.29332 
-  -250.43535 
-  -250.57409 
-  -250.70972 
-  -250.84247 
-  -250.97258 
-  -251.10035 
-   -251.2261 
-  -251.35021 
-  -251.47314 
-  -251.59543 
-  -251.71776 
-  -251.84096 
-   -251.9661 
-  -252.09459 
-  -252.22833 
-  -252.37003 
-  -252.52371 
-  -252.69578 
-  -252.89752 
-  -253.15197 
-  -253.52044 
-  -254.31418 
-   -255.6175 
-   -256.8162 
-   -258.1227 
-  -259.38401 
-  -260.74831 
-  -262.03991 
-   -263.5463 
-  -264.70486 
-  -267.69144 
-  -267.88682 
-  -269.03519 
-  -270.60187 
-  -270.65382 
-  -270.74279 
-  -271.55883 
-  -271.81248 
-  -271.87529 
-  -273.01494 
-  -273.23948 
-  -273.28719 
-  -273.35272 
-  -273.41591 
-  -273.46274 
-  -273.54755 
-  -273.58318 
-  -273.73111 
-  -273.75754 
-Loop time of 39.4155 on 1 procs for 65 steps with 32 atoms
-
-1582.4% CPU use with 1 MPI tasks x no OpenMP threads
-
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-        -247.460020579     -273.731112592     -273.757543461
-  Force two-norm initial, final = 201.608 9.43485
-  Force max component initial, final = 188.924 2.41297
-  Final line search alpha, max atom move = 0.000223273 0.00053875
-  Iterations, force evaluations = 65 65
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.00012159 | 0.00012159 | 0.00012159 |   0.0 |  0.00
-Bond    | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
-Neigh   | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
-Comm    | 0.00026107 | 0.00026107 | 0.00026107 |   0.0 |  0.00
-Output  | 0.0013342  | 0.0013342  | 0.0013342  |   0.0 |  0.00
-Modify  | 39.412     | 39.412     | 39.412     |   0.0 | 99.99
-Other   |            | 0.00127    |            |       |  0.00
-
-Nlocal:    32 ave 32 max 32 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    100 ave 100 max 100 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    48 ave 48 max 48 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 48
-Ave neighs/atom = 1.5
-Ave special neighs/atom = 0
-Neighbor list builds = 1
-Dangerous builds = 0
-Total wall time: 0:00:40
diff --git a/examples/latte/log.21Jun18.latte.sucrose.g++.1 b/examples/latte/log.21Jun18.latte.sucrose.g++.1
deleted file mode 100644
index cb4526587c..0000000000
--- a/examples/latte/log.21Jun18.latte.sucrose.g++.1
+++ /dev/null
@@ -1,103 +0,0 @@
-LAMMPS (11 May 2018)
-# simple sucrose model with LATTE
-
-units		metal
-atom_style	full
-atom_modify     sort 0 0.0    # turn off sorting of the coordinates
-
-read_data       data.sucrose
-  orthogonal box = (0 0 0) to (17.203 18.009 21.643)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  45 atoms
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-
-# replicate system if requested
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable        nrep equal v_x*v_y*v_z
-if              "${nrep} > 1" then "replicate $x $y $z"
-
-# initialize system
-
-velocity	all create 0.0 87287 loop geom
-
-pair_style      zero 1.0
-pair_coeff	* *
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes
-
-timestep        0.00025
-
-fix		1 all nve
-
-fix             2 all latte NULL
-fix_modify      2 energy yes
-
-thermo_style    custom step temp pe etotal press
-
-# dynamics
-
-thermo          10
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2
-  ghost atom cutoff = 2
-  binsize = 1, bins = 18 19 22
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair zero, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 0.5064 | 0.5064 | 0.5064 Mbytes
-Step Temp PotEng TotEng Press 
-       0            0   -251.26617   -251.26617    16.617234 
-      10  0.025263709   -251.26631   -251.26617    8.0576708 
-      20  0.034232467   -251.26636   -251.26617    1.6673442 
-      30  0.059079556    -251.2665   -251.26617    11.058458 
-      40  0.055499766   -251.26648   -251.26617    14.837775 
-      50  0.058499509    -251.2665   -251.26617    6.7183113 
-      60  0.071094535   -251.26657   -251.26617    6.6133687 
-      70  0.084309439   -251.26665   -251.26617    12.372721 
-      80    0.1089929   -251.26679   -251.26617    8.8355516 
-      90   0.11378257   -251.26681   -251.26617    5.1177922 
-     100   0.13003966   -251.26691   -251.26617    8.2431185 
-Loop time of 27.8386 on 1 procs for 100 steps with 45 atoms
-
-Performance: 0.078 ns/day, 309.318 hours/ns, 3.592 timesteps/s
-1799.6% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 |   0.0 |  0.00
-Bond    | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00016689 | 0.00016689 | 0.00016689 |   0.0 |  0.00
-Output  | 0.00032401 | 0.00032401 | 0.00032401 |   0.0 |  0.00
-Modify  | 27.837     | 27.837     | 27.837     |   0.0 |100.00
-Other   |            | 0.0005403  |            |       |  0.00
-
-Nlocal:    45 ave 45 max 45 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:    59 ave 59 max 59 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 59
-Ave neighs/atom = 1.31111
-Ave special neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:28
diff --git a/examples/latte/log.21Jun18.latte.water.g++.1 b/examples/latte/log.21Jun18.latte.water.g++.1
deleted file mode 100644
index 0decce1f98..0000000000
--- a/examples/latte/log.21Jun18.latte.water.g++.1
+++ /dev/null
@@ -1,103 +0,0 @@
-LAMMPS (11 May 2018)
-# simple water model with LATTE
-
-units		metal
-atom_style	full
-atom_modify     sort 0 0.0    # turn off sorting of the coordinates
-
-read_data       data.water
-  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  24 atoms
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-
-# replicate system if requested
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable        nrep equal v_x*v_y*v_z
-if              "${nrep} > 1" then "replicate $x $y $z"
-
-# initialize system
-
-velocity	all create 0.0 87287 loop geom
-
-pair_style      zero 1.0
-pair_coeff	* *
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes
-
-timestep        0.00025
-
-fix		1 all nve
-
-fix             2 all latte NULL
-fix_modify      2 energy yes
-
-thermo_style    custom step temp pe etotal press
-
-# dynamics
-
-thermo          10
-run		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2
-  ghost atom cutoff = 2
-  binsize = 1, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair zero, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
-Step Temp PotEng TotEng Press 
-       0            0   -104.95594   -104.95594    48236.006 
-      10     336.5303   -105.96026   -104.95976    97997.303 
-      20    529.06385   -106.53021   -104.95731    131520.49 
-      30    753.62616    -107.1995   -104.95898    49297.371 
-      40     716.6565   -107.08802   -104.95741    28307.272 
-      50    824.04417   -107.40822   -104.95835    102167.48 
-      60    933.56056   -107.73478   -104.95932    92508.792 
-      70    851.18518   -107.48766   -104.95711     13993.28 
-      80    999.80265   -107.93146   -104.95906    36700.417 
-      90    998.77707   -107.92569   -104.95634     107233.7 
-     100    1281.4446   -108.76961   -104.95989    49703.193 
-Loop time of 10.6388 on 1 procs for 100 steps with 24 atoms
-
-Performance: 0.203 ns/day, 118.209 hours/ns, 9.400 timesteps/s
-6459.7% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 |   0.0 |  0.00
-Bond    | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 |   0.0 |  0.00
-Neigh   | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
-Comm    | 0.00031829 | 0.00031829 | 0.00031829 |   0.0 |  0.00
-Output  | 0.00032401 | 0.00032401 | 0.00032401 |   0.0 |  0.00
-Modify  | 10.637     | 10.637     | 10.637     |   0.0 | 99.99
-Other   |            | 0.00052    |            |       |  0.00
-
-Nlocal:    24 ave 24 max 24 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    77 ave 77 max 77 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    31 ave 31 max 31 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 31
-Ave neighs/atom = 1.29167
-Ave special neighs/atom = 0
-Neighbor list builds = 2
-Dangerous builds = 0
-Total wall time: 0:00:10
diff --git a/examples/latte/log.21Jun18.latte.water.min.g++.1 b/examples/latte/log.21Jun18.latte.water.min.g++.1
deleted file mode 100644
index 1c8921fd60..0000000000
--- a/examples/latte/log.21Jun18.latte.water.min.g++.1
+++ /dev/null
@@ -1,108 +0,0 @@
-LAMMPS (11 May 2018)
-# simple water model with LATTE
-
-units		metal
-atom_style	full
-atom_modify     sort 0 0.0    # turn off sorting of the coordinates
-
-read_data       data.water
-  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  24 atoms
-  0 = max # of 1-2 neighbors
-  0 = max # of 1-3 neighbors
-  0 = max # of 1-4 neighbors
-  1 = max # of special neighbors
-
-# replicate system if requested
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable        nrep equal v_x*v_y*v_z
-if              "${nrep} > 1" then "replicate $x $y $z"
-
-# initialize system
-
-velocity	all create 0.0 87287 loop geom
-
-pair_style      zero 1.0
-pair_coeff	* *
-
-neighbor	1.0 bin
-neigh_modify    every 1 delay 0 check yes
-
-timestep        0.00025
-
-fix		1 all nve
-
-fix             2 all latte NULL
-fix_modify      2 energy yes
-
-thermo_style    custom step temp pe etotal press
-
-# minimization
-
-thermo          10
-
-min_style       fire
-minimize        1.0e-4 1.0e-4 500 500
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2
-  ghost atom cutoff = 2
-  binsize = 1, bins = 7 7 7
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair zero, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
-Step Temp PotEng TotEng Press 
-       0            0   -104.95594   -104.95594    48236.006 
-      10     349.4534   -105.50948   -104.47056    62157.729 
-      20    1253.6636   -107.00863   -103.28151    116456.71 
-      30    134.64051   -107.56155   -107.16127    59864.196 
-      40    2.4044989    -108.1527   -108.14556    32695.648 
-      47    137.26885   -108.30413   -107.89603    60177.442 
-Loop time of 6.42677 on 1 procs for 47 steps with 24 atoms
-
-6481.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-        -104.955944301     -108.302982895     -108.304126127
-  Force two-norm initial, final = 19.119 3.44609
-  Force max component initial, final = 11.7758 1.3408
-  Final line search alpha, max atom move = 0 0
-  Iterations, force evaluations = 47 47
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 |   0.0 |  0.00
-Bond    | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.00014353 | 0.00014353 | 0.00014353 |   0.0 |  0.00
-Output  | 0.00012302 | 0.00012302 | 0.00012302 |   0.0 |  0.00
-Modify  | 6.426      | 6.426      | 6.426      |   0.0 | 99.99
-Other   |            | 0.0004699  |            |       |  0.01
-
-Nlocal:    24 ave 24 max 24 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    71 ave 71 max 71 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    37 ave 37 max 37 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 37
-Ave neighs/atom = 1.54167
-Ave special neighs/atom = 0
-Neighbor list builds = 0
-Dangerous builds = 0
-Total wall time: 0:00:06
diff --git a/examples/mdi/README b/examples/mdi/README
index c6267a7abb..4669b2febd 100644
--- a/examples/mdi/README
+++ b/examples/mdi/README
@@ -2,15 +2,17 @@ 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.
 
-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
-mpirun command launches both codes.
+There are more examples of using LAMMPS with quantum codes via MDI in
+the examples/QM directory.
+
+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 mpirun command launches both codes.
 
 Alternatively the engine code can be a plugin library which the driver
 code loads, in which case the driver and engine run on the same
@@ -19,17 +21,39 @@ processors.
 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 Run.sh file shows how run in all the modes.  Type "sh Run.sh"
-to try them all out.
+a plugin.  
 
-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:
+Examples for all these use cases, using LAMMPS as a driver and as an
+engine are in this directory.  The Run.sh file shows how run in all
+the modes.  Type "sh Run.sh" to try them all out.
 
-cd src
-make yes-mdi
-make mode=shlib mpi
+Examples for using LAMMPS as a driver with the tight-binding code
+LATTE are in the examples/QM/LATTE sub-directory.  See its README file
+for more info.
+
+-------------------------------------------------
+
+Here is how to build LAMMPS with MDI support.  Both as an executable
+and a shared library.  The former is needed to use LAMMPS as an MDI
+driver or as an MDI engine in stand-alone mode.  The latter is needed
+to use LAMMPS as an MDI engine in plugin mode.
+
+Build via regular make:
+
+% cd lammps/src
+% make lib-mdi args="-m mpi"    # download, install MDI in lib/mdi w/ MPI support
+% make yes-mdi                  # include MDI package in LAMMPS build
+% make mode=shlib mpi           # creates lmp_mpi and liblammps.so
+
+Build via CMake:
+
+cd lammps
+mkdir build; cd build
+cmake -D PKG_MDI=yes -D BUILD_SHARED_LIBS=yes ../cmake
+make                            # creates lmp and liblammps.so
+
+Both of these build procedures build LAMMPS both as an executable
+(lmp_mpi) and as a shared library (liblammps.so).
 
 -------------------------------------------------
 
@@ -39,9 +63,9 @@ 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.
+static library, while Python requires a shared library.
 
-You can install MDI in your Python via conda:
+Instead you can install MDI in your Python via conda:
 
 % conda install -c conda-forge pymdi=1.4.1
 
diff --git a/examples/neb/in.neb.hop1 b/examples/neb/in.neb.hop1
index f26b52a28a..54a22a5b87 100644
--- a/examples/neb/in.neb.hop1
+++ b/examples/neb/in.neb.hop1
@@ -1,66 +1,66 @@
 # 2d NEB surface simulation, hop from surface to become adatom
 
-dimension	2
-boundary	p s p
+dimension       2
+boundary        p s p
 
-atom_style	atomic
-neighbor	0.3 bin
-neigh_modify	delay 5
-atom_modify	map array sort 0 0.0
+atom_style      atomic
+neighbor        0.3 bin
+neigh_modify    delay 5
+atom_modify     map array sort 0 0.0
 
-variable	u uloop 20
+variable        u uloop 20
 
 # create geometry with flat surface
 
-lattice		hex 0.9
-region		box block 0 20 0 10 -0.25 0.25
+lattice         hex 0.9
+region          box block 0 20 0 10 -0.25 0.25
 
-#create_box	3 box
-#create_atoms	1 box
-#mass		* 1.0
+#create_box     3 box
+#create_atoms   1 box
+#mass           * 1.0
 #write_data      initial.hop1
 
 read_data        initial.hop1
 
 # LJ potentials
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_modify	shift yes
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_modify     shift yes
 
 # initial minimization to relax surface
 
-minimize	1.0e-6 1.0e-4 1000 10000
-reset_timestep	0
+minimize        1.0e-6 1.0e-4 1000 10000
+reset_timestep  0
 
 # define groups
 
-region	        1 block INF INF INF 1.25 INF INF
-group		lower region 1
-group		mobile subtract all lower
-set		group lower type 2
+region          1 block INF INF INF 1.25 INF INF
+group           lower region 1
+group           mobile subtract all lower
+set             group lower type 2
 
-timestep	0.05
+timestep        0.05
 
 # group of NEB atoms - either block or single atom ID 412
 
-region		surround block 10 18 17 20 0 0 units box
-group		nebatoms region surround
-#group		nebatoms id 412
-set		group nebatoms type 3
-group		nonneb subtract all nebatoms
+region          surround block 10 18 17 20 0 0 units box
+group           nebatoms region surround
+#group          nebatoms id 412
+set             group nebatoms type 3
+group           nonneb subtract all nebatoms
 
-fix		1 lower setforce 0.0 0.0 0.0
-fix		2 nebatoms neb 1.0 parallel ideal
-fix		3 all enforce2d
+fix             1 lower setforce 0.0 0.0 0.0
+fix             2 nebatoms neb 1.0 parallel ideal
+fix             3 all enforce2d
 
-thermo		100
+thermo          100
 
-#dump		1 nebatoms atom 10 dump.neb.$u
-#dump		2 nonneb atom 10 dump.nonneb.$u
+#dump            1 nebatoms atom 10 dump.neb.$u
+#dump            2 nonneb atom 10 dump.nonneb.$u
 
 # run NEB for 2000 steps or to force tolerance
 
-min_style	quickmin
+min_style       quickmin
 
-neb		0.0 0.1 1000 1000 100 final final.hop1
+neb             0.0 0.1 1000 1000 100 final final.hop1
diff --git a/examples/neb/in.neb.hop1.end b/examples/neb/in.neb.hop1.end
index 81e5315306..c5e08b40f1 100644
--- a/examples/neb/in.neb.hop1.end
+++ b/examples/neb/in.neb.hop1.end
@@ -1,56 +1,56 @@
 # 2d NEB surface simulation, hop from surface to become adatom
 
-dimension	2
-boundary	p s p
+dimension       2
+boundary        p s p
 
-atom_style	atomic
-neighbor	0.3 bin
-neigh_modify	delay 5
-atom_modify	map array sort 0 0.0
+atom_style      atomic
+neighbor        0.3 bin
+neigh_modify    delay 5
+atom_modify     map array sort 0 0.0
 
-variable	u uloop 20
+variable        u uloop 20
 
 # create geometry with flat surface
 
-lattice		hex 0.9
-region		box block 0 20 0 10 -0.25 0.25
+lattice         hex 0.9
+region          box block 0 20 0 10 -0.25 0.25
 
 read_data        initial.hop1.end
 
 # LJ potentials
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_modify	shift yes
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_modify     shift yes
 
 # define groups
 
-region	        1 block INF INF INF 1.25 INF INF
-group		lower region 1
-group		mobile subtract all lower
-set		group lower type 2
+region          1 block INF INF INF 1.25 INF INF
+group           lower region 1
+group           mobile subtract all lower
+set             group lower type 2
 
-timestep	0.05
+timestep        0.05
 
 # group of NEB atoms - either block or single atom ID 412
 
-region		surround block 10 18 17 20 0 0 units box
-group		nebatoms region surround
-#group		nebatoms id 412
-set		group nebatoms type 3
-group		nonneb subtract all nebatoms
+region          surround block 10 18 17 20 0 0 units box
+group           nebatoms region surround
+#group          nebatoms id 412
+set             group nebatoms type 3
+group           nonneb subtract all nebatoms
 
-fix		1 lower setforce 0.0 0.0 0.0
-fix		2 nebatoms neb 1.0 parallel ideal end first 1.0
-fix		3 all enforce2d
+fix             1 lower setforce 0.0 0.0 0.0
+fix             2 nebatoms neb 1.0 parallel ideal end first 1.0
+fix             3 all enforce2d
 
-thermo		100
+thermo          100
 
-#dump		1 nebatoms atom 10 dump.neb.$u
-#dump		2 nonneb atom 10 dump.nonneb.$u
+#dump            1 nebatoms atom 10 dump.neb.$u
+#dump            2 nonneb atom 10 dump.nonneb.$u
 
 # run NEB for 2000 steps or to force tolerance
 
-min_style	quickmin
+min_style       quickmin
 
-neb		0.0 0.1 1000 1000 100 final final.hop1
+neb             0.0 0.1 1000 1000 100 final final.hop1
diff --git a/examples/neb/in.neb.hop2 b/examples/neb/in.neb.hop2
index e69fb338cd..97512dbbf9 100644
--- a/examples/neb/in.neb.hop2
+++ b/examples/neb/in.neb.hop2
@@ -1,68 +1,68 @@
 # 2d NEB surface simulation, hop of adatom on surface
 
-dimension	2
-boundary	p s p
+dimension       2
+boundary        p s p
 
-atom_style	atomic
-neighbor	0.3 bin
-neigh_modify	delay 5
-atom_modify	map array sort 0 0.0
+atom_style      atomic
+neighbor        0.3 bin
+neigh_modify    delay 5
+atom_modify     map array sort 0 0.0
 
-variable	u uloop 20
+variable        u uloop 20
 
 # create geometry with adatom
 
-lattice		hex 0.9
-region		box block 0 20 0 11 -0.25 0.25
-region		box1 block 0 20 0 10 -0.25 0.25
+lattice         hex 0.9
+region          box block 0 20 0 11 -0.25 0.25
+region          box1 block 0 20 0 10 -0.25 0.25
 
-#create_box	3 box
-#create_atoms	1 region box1
-#create_atoms	1 single 11.5 10.5 0
-#mass		* 1.0
+#create_box     3 box
+#create_atoms   1 region box1
+#create_atoms   1 single 11.5 10.5 0
+#mass           * 1.0
 #write_data      initial.hop2
 
 read_data        initial.hop2
 
 # LJ potentials
 
-pair_style	lj/cut 2.5
-pair_coeff	* * 1.0 1.0 2.5
-pair_modify	shift yes
+pair_style      lj/cut 2.5
+pair_coeff      * * 1.0 1.0 2.5
+pair_modify     shift yes
 
 # initial minimization to relax surface
 
-minimize	1.0e-6 1.0e-4 1000 10000
-reset_timestep	0
+minimize        1.0e-6 1.0e-4 1000 10000
+reset_timestep  0
 
 # define groups
 
-region	        1 block INF INF INF 1.25 INF INF
-group		lower region 1
-group		mobile subtract all lower
-set		group lower type 2
+region          1 block INF INF INF 1.25 INF INF
+group           lower region 1
+group           mobile subtract all lower
+set             group lower type 2
 
-timestep	0.05
+timestep        0.05
 
 # group of NEB atoms - either block or single atom ID 421
 
-region		surround block 10 18 17 21 0 0 units box
-group		nebatoms region surround
-#group		nebatoms id 421
-set		group nebatoms type 3
-group		nonneb subtract all nebatoms
+region          surround block 10 18 17 21 0 0 units box
+group           nebatoms region surround
+#group          nebatoms id 421
+set             group nebatoms type 3
+group           nonneb subtract all nebatoms
 
-fix		1 lower setforce 0.0 0.0 0.0
-fix		2 nebatoms neb 1.0 
-fix		3 all enforce2d
+fix             1 lower setforce 0.0 0.0 0.0
+fix             2 nebatoms neb 1.0
+fix             3 all enforce2d
 
-thermo		100
+thermo          100
 
-#dump		1 nebatoms atom 10 dump.neb.$u
-#dump		2 nonneb atom 10 dump.nonneb.$u
+#dump            1 nebatoms atom 10 dump.neb.$u
+#dump            2 nonneb atom 10 dump.nonneb.$u
 
 # run NEB for 2000 steps or to force tolerance
 
-min_style	fire
+min_style       fire
 
-neb		0.0 0.05 1000 1000 100 final final.hop2
+neb             0.0 0.05 1000 1000 100 final final.hop2
diff --git a/examples/neb/in.neb.sivac b/examples/neb/in.neb.sivac
index 941d063b90..22492328c6 100644
--- a/examples/neb/in.neb.sivac
+++ b/examples/neb/in.neb.sivac
@@ -5,7 +5,7 @@ units           metal
 atom_style      atomic
 atom_modify     map array
 boundary        p p p
-atom_modify	sort 0 0.0
+atom_modify     sort 0 0.0
 
 # coordination number cutoff
 
@@ -45,7 +45,7 @@ group Si type 1
 group del id 300
 delete_atoms group del compress no
 group vacneigh id 174 175 301 304 306 331 337
- 
+
 # choose potential
 
 pair_style      sw
@@ -53,26 +53,26 @@ pair_coeff * * Si.sw Si
 
 # set up neb run
 
-variable	u uloop 20
+variable        u uloop 20
+
+# initial minimization to relax vacancy
+
+displace_atoms all random 0.1 0.1 0.1 123456
+minimize        1.0e-6 1.0e-4 1000 10000
+
+reset_timestep  0
 
 # only output atoms near vacancy
 
 #dump events vacneigh custom 1000 dump.neb.sivac.$u id type x y z
 
-# initial minimization to relax vacancy
+fix             1 all neb 1.0
 
-displace_atoms all random 0.1 0.1 0.1 123456
-minimize	1.0e-6 1.0e-4 1000 10000
-
-reset_timestep	0
-
-fix		1 all neb 1.0 
-
-thermo		100
+thermo          100
 
 # run NEB for 2000 steps or to force tolerance
 
 timestep        0.01
-min_style	quickmin
+min_style       quickmin
 
-neb		0.0 0.01 100 100 10 final final.sivac
+neb             0.0 0.01 100 100 10 final final.sivac
diff --git a/examples/pod/README.md b/examples/pod/README.md
new file mode 100644
index 0000000000..91e2cae44e
--- /dev/null
+++ b/examples/pod/README.md
@@ -0,0 +1,22 @@
+# Compile LAMMPS/POD 
+
+  1. go to lammps directory
+  2. mkdir build
+  3. cd build
+  4. cmake -C ../cmake/presets/basic.cmake -D BUILD_SHARED_LIBS=on -D LAMMPS_EXCEPTIONS=on -D PKG_PYTHON=on -D PKG_ML-POD=on ../cmake
+  5. cmake --build .
+
+# Run an example to fit a POD potential for Tantalum element
+
+  1. Go to lammps/examples/pod/Ta directory
+  2.  ../../../build/lmp -in in.podfit -sc tmp
+
+# Run an example to fit a POD potential for InP compound 
+
+  1. Go to lammps/examples/pod/InP directory
+  2.  ../../../build/lmp -in in.podfit -sc tmp
+
+# Run an example to fit a POD potential for GaN compound 
+
+  1. Go to lammps/examples/pod/GaN directory
+  2.  ../../../build/lmp -in in.podfit -sc tmp
diff --git a/examples/pod/Ta/README.md b/examples/pod/Ta/README.md
new file mode 100644
index 0000000000..3f88d5b350
--- /dev/null
+++ b/examples/pod/Ta/README.md
@@ -0,0 +1,11 @@
+### POD example for Ta
+
+First fit POD with
+
+    lmp < in.podfit
+
+This creates `coefficients.txt`, which we can use to run MD with
+
+    lmp < in.run
+
+
diff --git a/examples/pod/Ta/in.run b/examples/pod/Ta/in.run
new file mode 100644
index 0000000000..67c34a3101
--- /dev/null
+++ b/examples/pod/Ta/in.run
@@ -0,0 +1,35 @@
+# Demonstrate POD molecular dynamics using the fitted potential
+
+variable 	nsteps index 200
+variable 	a equal 2.0
+units		metal
+
+# generate the box and atom positions using a BCC lattice
+
+boundary	p p p
+
+atom_modify	map hash
+lattice         bcc $a
+region		box block 0 1 0 1 0 1
+create_box	1 box
+create_atoms	1 box
+
+mass 		* 180.88
+
+# create randomized velocities
+
+velocity all create 300.0 4928459 mom yes rot yes dist gaussian
+
+fix 1 all nve
+
+# set up POD potential
+ 
+#variable 	rcutfac equal 1.0
+pair_style pod
+pair_coeff * * pod.txt coefficients.txt Ta
+
+thermo 10
+
+# Run MD
+
+run             ${nsteps}
diff --git a/examples/pod/Ta/training_analysis.txt b/examples/pod/Ta/training_analysis.txt
index 5d69eeafb2..a05140b6bf 100644
--- a/examples/pod/Ta/training_analysis.txt
+++ b/examples/pod/Ta/training_analysis.txt
@@ -1,387 +1,387 @@
 # Displaced_A15.xyz
 |  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |
-     1      64      -754.287      -754.22      0.00103656      7.62361      8.39867      0.0872505      
-     2      64      -753.822      -753.865      0.000669768      8.74983      9.13443      0.0859215      
-     3      64      -754.146      -754.022      0.00193367      8.28434      9.01726      0.0840776      
-     4      64      -754.307      -754.28      0.000431563      7.84275      8.38173      0.0815043      
+     1      64      -754.287      -754.22      0.00103656      7.62361      8.39867      0.0872505
+     2      64      -753.822      -753.865      0.000669768      8.74983      9.13443      0.0859215
+     3      64      -754.146      -754.022      0.00193367      8.28434      9.01726      0.0840776
+     4      64      -754.307      -754.28      0.000431563      7.84275      8.38173      0.0815043
      5      64      -753.817      -753.777      0.000624098      8.94456      9.47831      0.089878      
-     6      64      -754.124      -754.049      0.00117005      7.71339      8.46532      0.0876329      
-     7      64      -754.336      -754.318      0.000281729      7.7025      8.12769      0.0732944      
-     8      64      -753.995      -753.969      0.000403431      9.09919      9.42546      0.081154      
-     9      64      -754.139      -754.142      5.06708e-05      8.40426      8.82135      0.0830059      
+     6      64      -754.124      -754.049      0.00117005      7.71339      8.46532      0.0876329
+     7      64      -754.336      -754.318      0.000281729      7.7025      8.12769      0.0732944
+     8      64      -753.995      -753.969      0.000403431      9.09919      9.42546      0.081154
+     9      64      -754.139      -754.142      5.06708e-05      8.40426      8.82135      0.0830059
 # Displaced_BCC.xyz
 |  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |
-     10      54      -630.169      -631.02      0.0157516      16.7673      16.6259      0.114506      
-     11      54      -630.983      -631.72      0.0136488      15.5608      15.5867      0.106009      
-     12      54      -630.607      -631.386      0.0144261      15.8292      15.9238      0.107592      
-     13      54      -631.933      -632.576      0.0119069      14.4247      14.5598      0.0985411      
-     14      54      -629.763      -630.45      0.0127177      16.7943      16.9634      0.121477      
-     15      54      -630.942      -631.669      0.0134624      16.0075      16.0576      0.10929      
-     16      54      -631.598      -632.431      0.015422      14.8825      14.6981      0.10287      
-     17      54      -630.239      -630.96      0.0133556      15.866      15.9907      0.107291      
-     18      54      -622.843      -623.378      0.00990963      24.1402      24.6764      0.18205      
+     10      54      -630.169      -631.02      0.0157516      16.7673      16.6259      0.114506
+     11      54      -630.983      -631.72      0.0136488      15.5608      15.5867      0.106009
+     12      54      -630.607      -631.386      0.0144261      15.8292      15.9238      0.107592
+     13      54      -631.933      -632.576      0.0119069      14.4247      14.5598      0.0985411
+     14      54      -629.763      -630.45      0.0127177      16.7943      16.9634      0.121477
+     15      54      -630.942      -631.669      0.0134624      16.0075      16.0576      0.10929
+     16      54      -631.598      -632.431      0.015422      14.8825      14.6981      0.10287
+     17      54      -630.239      -630.96      0.0133556      15.866      15.9907      0.107291
+     18      54      -622.843      -623.378      0.00990963      24.1402      24.6764      0.18205
 # Displaced_FCC.xyz
 |  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |
-     19      48      -555.975      -555.899      0.00157668      5.42862      6.08462      0.0627389      
-     20      48      -555.977      -555.922      0.00114462      5.56995      6.29707      0.077646      
-     21      48      -555.823      -555.8      0.000474551      5.61947      6.0211      0.0624074      
-     22      48      -556.226      -556.196      0.000620443      4.70674      5.12796      0.0635167      
-     23      48      -555.605      -555.489      0.00242243      6.23263      7.05022      0.0882631      
-     24      48      -556.064      -556.028      0.000760896      5.1424      5.61188      0.0661812      
-     25      48      -556.037      -555.968      0.00142656      5.32458      5.97922      0.0758428      
-     26      48      -556.036      -556.047      0.0002321      5.17241      5.54445      0.0636474      
-     27      48      -555.802      -555.748      0.00112666      5.85151      6.47893      0.0793416      
+     19      48      -555.975      -555.899      0.00157668      5.42862      6.08462      0.0627389
+     20      48      -555.977      -555.922      0.00114462      5.56995      6.29707      0.077646
+     21      48      -555.823      -555.8      0.000474551      5.61947      6.0211      0.0624074
+     22      48      -556.226      -556.196      0.000620443      4.70674      5.12796      0.0635167
+     23      48      -555.605      -555.489      0.00242243      6.23263      7.05022      0.0882631
+     24      48      -556.064      -556.028      0.000760896      5.1424      5.61188      0.0661812
+     25      48      -556.037      -555.968      0.00142656      5.32458      5.97922      0.0758428
+     26      48      -556.036      -556.047      0.0002321      5.17241      5.54445      0.0636474
+     27      48      -555.802      -555.748      0.00112666      5.85151      6.47893      0.0793416
 # Elastic_BCC.xyz
 |  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |
-     28      2      -23.6918      -23.6894      0.00120494      0.000691411      0.000622275      1.77082e-05      
-     29      2      -23.6921      -23.6899      0.00109824      0.000690307      0.000616605      1.84335e-05      
-     30      2      -23.6922      -23.69      0.00110998      0.000974857      0.000881043      3.20838e-05      
-     31      2      -23.6927      -23.691      0.000868212      1.12278e-06      0      4.49186e-07      
-     32      2      -23.6918      -23.6905      0.000655149      0.000683186      0.000598227      2.09181e-05      
-     33      2      -23.6914      -23.6904      0.00050186      0.000682384      0.000592572      2.19664e-05      
-     34      2      -23.6918      -23.6892      0.00130759      0.000690346      0.000627936      1.58888e-05      
-     35      2      -23.6923      -23.6905      0.000922675      0.000967331      0.000864014      3.52243e-05      
-     36      2      -23.6922      -23.6899      0.00112613      0.000694066      0.000615215      1.9488e-05      
-     37      2      -23.6922      -23.6906      0.000824299      0.00068637      0.000603873      1.95444e-05      
-     38      2      -23.6925      -23.6902      0.00117021      0.00118945      0.0010737      4.72542e-05      
-     39      2      -23.6917      -23.6893      0.00120825      0.000976262      0.000890013      2.88639e-05      
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+     114      2      -23.692      -23.6906      0.000706258      0.00095699      0.000858001      3.32579e-05
+     115      2      -23.6924      -23.6906      0.000902794      0.000974211      0.000868007      3.5547e-05
+     116      2      -23.6912      -23.6902      0.000489011      0.000678477      0.000592589      2.10303e-05
+     117      2      -23.6916      -23.6905      0.000567882      0.000963367      0.000850029      3.85862e-05
+     118      2      -23.6927      -23.6905      0.00108868      0.000973856      0.00087401      3.35978e-05
+     119      2      -23.69      -23.6896      0.000200953      0.000929319      0.000832019      3.31269e-05
+     120      2      -23.6905      -23.6874      0.00151876      0.00119766      0.00109578      4.15986e-05
+     121      2      -23.6918      -23.6896      0.00111189      0.000677012      0.000626524      1.25634e-05
+     122      2      -23.6923      -23.6904      0.000945443      4.39417e-07      0      1.78208e-07
+     123      2      -23.6918      -23.6906      0.000621136      0.000673814      0.000598227      1.91644e-05
+     124      2      -23.6893      -23.6891      8.1333e-05      0.000925489      0.000818007      3.6275e-05
+     125      2      -23.692      -23.6901      0.000906909      0.000976194      0.000874077      3.51473e-05
+     126      2      -23.6916      -23.6905      0.000534189      0.000677147      0.000593998      2.02667e-05
+     127      2      -23.6922      -23.6899      0.00115391      0.000978972      0.000886012      3.15178e-05
 # Elastic_FCC.xyz
 |  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |
-     128      4      -46.4371      -46.4379      0.000204996      0.000769041      0.00126595      0.000150686      
-     129      4      -46.4396      -46.4385      0.000261731      0.00079817      0.00149255      0.000185336      
-     130      4      -46.4351      -46.4364      0.000322882      0.000528389      0.000810592      0.000103932      
-     131      4      -46.4397      -46.4416      0.000454192      0.000954971      0.00128368      0.000102832      
-     132      4      -46.4177      -46.417      0.000192845      0.000800122      0.00118615      0.000108538      
-     133      4      -46.438      -46.4405      0.000616544      0.000807017      0.00121244      9.37763e-05      
-     134      4      -46.4374      -46.438      0.000141819      0.00121872      0.00235823      0.000292079      
-     135      4      -46.4455      -46.4459      9.25103e-05      0.00119551      0.00203395      0.000238544      
-     136      4      -46.4353      -46.4357      0.000110993      0.000911085      0.00169085      0.000257432      
-     137      4      -46.4392      -46.4382      0.000237713      0.000763195      0.00116005      9.57987e-05      
-     138      4      -46.4273      -46.4263      0.000263388      0.000522903      0.000529702      8.52106e-06      
-     139      4      -46.4408      -46.4433      0.000622155      0.000942956      0.00181842      0.000221098      
-     140      4      -46.4383      -46.439      0.000165039      0.00106552      0.00141697      9.51901e-05      
-     141      4      -46.4317      -46.4324      0.000191168      0.000976638      0.00101047      5.54453e-05      
-     142      4      -46.4132      -46.4127      0.000129721      0.00115712      0.00180196      0.000184666      
-     143      4      -46.4417      -46.4432      0.000394131      0.000763653      0.00169159      0.000206671      
-     144      4      -46.4312      -46.4315      7.91676e-05      0.00124297      0.00168054      0.000114839      
-     145      4      -46.4336      -46.4356      0.000510984      0.000779675      0.000959304      4.26454e-05      
-     146      4      -46.4386      -46.4377      0.000218258      0.000819501      0.00121771      0.00011952      
-     147      4      -46.4279      -46.4284      0.00012709      0.000936397      0.00206008      0.000301834      
-     148      4      -46.4323      -46.4323      7.5484e-06      0.000579467      0.00062742      5.13565e-05      
-     149      4      -46.4405      -46.4423      0.000454283      0.000956751      0.00242444      0.000384739      
-     150      4      -46.4369      -46.4366      7.70734e-05      0.000523581      0.000532124      3.79501e-05      
-     151      4      -46.4306      -46.4308      6.07687e-05      0.000823907      0.00139999      0.000151066      
-     152      4      -46.4324      -46.4331      0.000169441      0.000525193      0.000727277      5.70314e-05      
-     153      4      -46.4341      -46.4343      6.20875e-05      0.000778357      0.00128445      0.000143065      
-     154      4      -46.4299      -46.4306      0.000174738      0.00078402      0.00131575      0.000129067      
-     155      4      -46.4454      -46.4457      6.57805e-05      0.000962341      0.00180789      0.000235389      
-     156      4      -46.4353      -46.4359      0.0001471      0.000775401      0.0018693      0.000256527      
-     157      4      -46.4395      -46.4421      0.000659682      0.000574563      0.000602093      2.03015e-05      
-     158      4      -46.4353      -46.4344      0.000208868      0.000902301      0.00109298      8.20355e-05      
-     159      4      -46.4377      -46.4363      0.000359484      0.00108565      0.00183915      0.000223777      
-     160      4      -46.4241      -46.4239      5.06787e-05      0.000832864      0.00146346      0.000192101      
-     161      4      -46.4277      -46.4281      0.000114943      0.000573355      0.00085845      8.75065e-05      
-     162      4      -46.4265      -46.4269      8.91049e-05      0.00109055      0.00184572      0.000231348      
-     163      4      -46.424      -46.4211      0.00072371      0.000966655      0.00130915      8.41656e-05      
-     164      4      -46.4308      -46.4322      0.000350887      0.000755537      0.000725311      2.54027e-05      
-     165      4      -46.4306      -46.4294      0.000301591      0.000766794      0.00106833      8.21566e-05      
-     166      4      -46.444      -46.4451      0.000278637      0.000912901      0.00177604      0.000224698      
-     167      4      -46.4344      -46.4359      0.000374086      0.00108988      0.00237607      0.000374313      
-     168      4      -46.4386      -46.4397      0.000257119      0.000510855      0.0011194      0.000109746      
-     169      4      -46.427      -46.4283      0.000332277      0.00111464      0.001277      5.05544e-05      
-     170      4      -46.4241      -46.4246      0.000132019      0.000582122      0.000803296      5.30282e-05      
-     171      4      -46.4134      -46.413      9.96183e-05      0.000964099      0.00124832      6.31174e-05      
-     172      4      -46.4346      -46.437      0.000604263      0.000917197      0.00133194      0.000155225      
-     173      4      -46.4425      -46.4436      0.00026814      0.000804419      0.00117705      0.000111075      
-     174      4      -46.4395      -46.4397      5.64773e-05      7.26107e-07      0      1.98439e-07      
-     175      4      -46.4368      -46.4355      0.000321093      0.000959349      0.000933839      5.777e-05      
-     176      4      -46.434      -46.4348      0.000193884      0.000969397      0.00117329      5.52874e-05      
-     177      4      -46.4358      -46.4349      0.000222992      0.00110672      0.00134949      6.87184e-05      
-     178      4      -46.4274      -46.4265      0.000217248      0.000988634      0.00124894      7.70631e-05      
-     179      4      -46.4367      -46.437      7.61169e-05      0.000733057      0.000938419      6.84905e-05      
-     180      4      -46.4289      -46.4289      1.02416e-07      0.00097334      0.00128635      9.50299e-05      
-     181      4      -46.4403      -46.4425      0.00056367      0.000554516      0.000948555      0.000133597      
-     182      4      -46.4305      -46.4287      0.00043307      0.000825276      0.00142432      0.000152396      
-     183      4      -46.433      -46.4334      9.30392e-05      0.00097486      0.00127638      8.68675e-05      
-     184      4      -46.4392      -46.4388      9.76835e-05      0.000742952      0.000818694      3.36081e-05      
-     185      4      -46.4405      -46.442      0.000370936      0.000772787      0.00188774      0.000250319      
-     186      4      -46.437      -46.439      0.000502652      0.000730469      0.000821568      4.56319e-05      
-     187      4      -46.4364      -46.437      0.000138942      0.000938118      0.00148232      0.000164778      
-     188      4      -46.428      -46.4272      0.000191369      0.000953793      0.00129389      8.7248e-05      
-     189      4      -46.4383      -46.438      6.91107e-05      0.00108436      0.00162729      0.000150032      
-     190      4      -46.4208      -46.4201      0.000188527      0.00125568      0.00239524      0.00036137      
-     191      4      -46.4446      -46.4452      0.000169445      0.000786202      0.00121933      0.000104546      
-     192      4      -46.4436      -46.446      0.000621674      0.000746772      0.00130533      0.000125339      
-     193      4      -46.4354      -46.4345      0.000229947      0.000774319      0.000832334      6.38214e-05      
-     194      4      -46.4419      -46.4446      0.000662218      0.00056933      0.000974421      7.40072e-05      
-     195      4      -46.4402      -46.4418      0.00038388      0.00095475      0.00133923      0.000119519      
-     196      4      -46.4367      -46.4364      7.76039e-05      0.00110276      0.00178674      0.00017742      
-     197      4      -46.4442      -46.4464      0.000564744      0.000552481      0.000658878      5.50577e-05      
-     198      4      -46.4476      -46.4498      0.000547136      0.00105468      0.00213506      0.000287087      
-     199      4      -46.4259      -46.4272      0.000334078      0.000819024      0.00105079      6.01446e-05      
-     200      4      -46.4271      -46.4279      0.000192352      0.000816547      0.00148767      0.000171266      
-     201      4      -46.4413      -46.44      0.00030608      0.000567279      0.000757203      4.75697e-05      
-     202      4      -46.4363      -46.4372      0.000237217      0.000763694      0.00150559      0.000172609      
-     203      4      -46.4237      -46.4226      0.000261011      0.000798353      0.00160171      0.000246339      
-     204      4      -46.4421      -46.4435      0.000362587      0.00108237      0.0015903      0.000146732      
-     205      4      -46.4385      -46.4399      0.00036037      0.000953554      0.00153049      0.000136474      
-     206      4      -46.4371      -46.4377      0.000145796      0.00123145      0.00244025      0.00037918      
-     207      4      -46.4432      -46.4456      0.000596345      0.000753377      0.00113392      0.000101873      
-     208      4      -46.4385      -46.4391      0.00016124      0.00107758      0.00183073      0.000223202      
-     209      4      -46.4429      -46.4431      5.49627e-05      0.000508527      0.000576687      2.25944e-05      
-     210      4      -46.44      -46.4397      6.3407e-05      0.000769688      0.00120417      9.89998e-05      
-     211      4      -46.436      -46.4364      8.70214e-05      0.00081992      0.00146166      0.000207744      
-     212      4      -46.4276      -46.4266      0.000258398      0.000785827      0.00135962      0.000119639      
-     213      4      -46.4334      -46.434      0.000153492      0.000947286      0.00139113      0.000139032      
-     214      4      -46.4354      -46.4363      0.000203255      0.00121446      0.00250335      0.000306275      
-     215      4      -46.4331      -46.4345      0.000351328      0.000936333      0.00104164      2.98026e-05      
-     216      4      -46.4379      -46.4388      0.000226621      0.000920269      0.00109829      7.17455e-05      
-     217      4      -46.4382      -46.4403      0.00052244      0.000531317      0.000606989      5.124e-05      
-     218      4      -46.4258      -46.4229      0.000736077      0.000545914      0.000736524      6.85647e-05      
-     219      4      -46.419      -46.4181      0.000234167      0.00112389      0.00202841      0.000227651      
-     220      4      -46.4397      -46.4405      0.000204323      0.000772457      0.00115819      0.000120482      
-     221      4      -46.411      -46.4098      0.000297878      0.000798683      0.00175957      0.000229002      
-     222      4      -46.4409      -46.4403      0.000139934      0.000575912      0.000953404      9.46508e-05      
-     223      4      -46.4372      -46.4377      0.00012022      0.000737062      0.00092618      6.79861e-05      
-     224      4      -46.4186      -46.4165      0.000514259      0.000581901      0.000757366      5.62231e-05      
-     225      4      -46.4401      -46.4403      4.15515e-05      0.000771919      0.000772539      1.39274e-05      
-     226      4      -46.4394      -46.4384      0.000248737      0.000580113      0.000561202      1.1736e-05      
-     227      4      -46.4402      -46.4389      0.000328877      0.00074323      0.00165088      0.000204305      
+     128      4      -46.4371      -46.4379      0.000204996      0.000769041      0.00126595      0.000150686
+     129      4      -46.4396      -46.4385      0.000261731      0.00079817      0.00149255      0.000185336
+     130      4      -46.4351      -46.4364      0.000322882      0.000528389      0.000810592      0.000103932
+     131      4      -46.4397      -46.4416      0.000454192      0.000954971      0.00128368      0.000102832
+     132      4      -46.4177      -46.417      0.000192845      0.000800122      0.00118615      0.000108538
+     133      4      -46.438      -46.4405      0.000616544      0.000807017      0.00121244      9.37763e-05
+     134      4      -46.4374      -46.438      0.000141819      0.00121872      0.00235823      0.000292079
+     135      4      -46.4455      -46.4459      9.25103e-05      0.00119551      0.00203395      0.000238544
+     136      4      -46.4353      -46.4357      0.000110993      0.000911085      0.00169085      0.000257432
+     137      4      -46.4392      -46.4382      0.000237713      0.000763195      0.00116005      9.57987e-05
+     138      4      -46.4273      -46.4263      0.000263388      0.000522903      0.000529702      8.52106e-06
+     139      4      -46.4408      -46.4433      0.000622155      0.000942956      0.00181842      0.000221098
+     140      4      -46.4383      -46.439      0.000165039      0.00106552      0.00141697      9.51901e-05
+     141      4      -46.4317      -46.4324      0.000191168      0.000976638      0.00101047      5.54453e-05
+     142      4      -46.4132      -46.4127      0.000129721      0.00115712      0.00180196      0.000184666
+     143      4      -46.4417      -46.4432      0.000394131      0.000763653      0.00169159      0.000206671
+     144      4      -46.4312      -46.4315      7.91676e-05      0.00124297      0.00168054      0.000114839
+     145      4      -46.4336      -46.4356      0.000510984      0.000779675      0.000959304      4.26454e-05
+     146      4      -46.4386      -46.4377      0.000218258      0.000819501      0.00121771      0.00011952
+     147      4      -46.4279      -46.4284      0.00012709      0.000936397      0.00206008      0.000301834
+     148      4      -46.4323      -46.4323      7.5484e-06      0.000579467      0.00062742      5.13565e-05
+     149      4      -46.4405      -46.4423      0.000454283      0.000956751      0.00242444      0.000384739
+     150      4      -46.4369      -46.4366      7.70734e-05      0.000523581      0.000532124      3.79501e-05
+     151      4      -46.4306      -46.4308      6.07687e-05      0.000823907      0.00139999      0.000151066
+     152      4      -46.4324      -46.4331      0.000169441      0.000525193      0.000727277      5.70314e-05
+     153      4      -46.4341      -46.4343      6.20875e-05      0.000778357      0.00128445      0.000143065
+     154      4      -46.4299      -46.4306      0.000174738      0.00078402      0.00131575      0.000129067
+     155      4      -46.4454      -46.4457      6.57805e-05      0.000962341      0.00180789      0.000235389
+     156      4      -46.4353      -46.4359      0.0001471      0.000775401      0.0018693      0.000256527
+     157      4      -46.4395      -46.4421      0.000659682      0.000574563      0.000602093      2.03015e-05
+     158      4      -46.4353      -46.4344      0.000208868      0.000902301      0.00109298      8.20355e-05
+     159      4      -46.4377      -46.4363      0.000359484      0.00108565      0.00183915      0.000223777
+     160      4      -46.4241      -46.4239      5.06787e-05      0.000832864      0.00146346      0.000192101
+     161      4      -46.4277      -46.4281      0.000114943      0.000573355      0.00085845      8.75065e-05
+     162      4      -46.4265      -46.4269      8.91049e-05      0.00109055      0.00184572      0.000231348
+     163      4      -46.424      -46.4211      0.00072371      0.000966655      0.00130915      8.41656e-05
+     164      4      -46.4308      -46.4322      0.000350887      0.000755537      0.000725311      2.54027e-05
+     165      4      -46.4306      -46.4294      0.000301591      0.000766794      0.00106833      8.21566e-05
+     166      4      -46.444      -46.4451      0.000278637      0.000912901      0.00177604      0.000224698
+     167      4      -46.4344      -46.4359      0.000374086      0.00108988      0.00237607      0.000374313
+     168      4      -46.4386      -46.4397      0.000257119      0.000510855      0.0011194      0.000109746
+     169      4      -46.427      -46.4283      0.000332277      0.00111464      0.001277      5.05544e-05
+     170      4      -46.4241      -46.4246      0.000132019      0.000582122      0.000803296      5.30282e-05
+     171      4      -46.4134      -46.413      9.96183e-05      0.000964099      0.00124832      6.31174e-05
+     172      4      -46.4346      -46.437      0.000604263      0.000917197      0.00133194      0.000155225
+     173      4      -46.4425      -46.4436      0.00026814      0.000804419      0.00117705      0.000111075
+     174      4      -46.4395      -46.4397      5.64773e-05      7.26107e-07      0      1.98439e-07
+     175      4      -46.4368      -46.4355      0.000321093      0.000959349      0.000933839      5.777e-05
+     176      4      -46.434      -46.4348      0.000193884      0.000969397      0.00117329      5.52874e-05
+     177      4      -46.4358      -46.4349      0.000222992      0.00110672      0.00134949      6.87184e-05
+     178      4      -46.4274      -46.4265      0.000217248      0.000988634      0.00124894      7.70631e-05
+     179      4      -46.4367      -46.437      7.61169e-05      0.000733057      0.000938419      6.84905e-05
+     180      4      -46.4289      -46.4289      1.02416e-07      0.00097334      0.00128635      9.50299e-05
+     181      4      -46.4403      -46.4425      0.00056367      0.000554516      0.000948555      0.000133597
+     182      4      -46.4305      -46.4287      0.00043307      0.000825276      0.00142432      0.000152396
+     183      4      -46.433      -46.4334      9.30392e-05      0.00097486      0.00127638      8.68675e-05
+     184      4      -46.4392      -46.4388      9.76835e-05      0.000742952      0.000818694      3.36081e-05
+     185      4      -46.4405      -46.442      0.000370936      0.000772787      0.00188774      0.000250319
+     186      4      -46.437      -46.439      0.000502652      0.000730469      0.000821568      4.56319e-05
+     187      4      -46.4364      -46.437      0.000138942      0.000938118      0.00148232      0.000164778
+     188      4      -46.428      -46.4272      0.000191369      0.000953793      0.00129389      8.7248e-05
+     189      4      -46.4383      -46.438      6.91107e-05      0.00108436      0.00162729      0.000150032
+     190      4      -46.4208      -46.4201      0.000188527      0.00125568      0.00239524      0.00036137
+     191      4      -46.4446      -46.4452      0.000169445      0.000786202      0.00121933      0.000104546
+     192      4      -46.4436      -46.446      0.000621674      0.000746772      0.00130533      0.000125339
+     193      4      -46.4354      -46.4345      0.000229947      0.000774319      0.000832334      6.38214e-05
+     194      4      -46.4419      -46.4446      0.000662218      0.00056933      0.000974421      7.40072e-05
+     195      4      -46.4402      -46.4418      0.00038388      0.00095475      0.00133923      0.000119519
+     196      4      -46.4367      -46.4364      7.76039e-05      0.00110276      0.00178674      0.00017742
+     197      4      -46.4442      -46.4464      0.000564744      0.000552481      0.000658878      5.50577e-05
+     198      4      -46.4476      -46.4498      0.000547136      0.00105468      0.00213506      0.000287087
+     199      4      -46.4259      -46.4272      0.000334078      0.000819024      0.00105079      6.01446e-05
+     200      4      -46.4271      -46.4279      0.000192352      0.000816547      0.00148767      0.000171266
+     201      4      -46.4413      -46.44      0.00030608      0.000567279      0.000757203      4.75697e-05
+     202      4      -46.4363      -46.4372      0.000237217      0.000763694      0.00150559      0.000172609
+     203      4      -46.4237      -46.4226      0.000261011      0.000798353      0.00160171      0.000246339
+     204      4      -46.4421      -46.4435      0.000362587      0.00108237      0.0015903      0.000146732
+     205      4      -46.4385      -46.4399      0.00036037      0.000953554      0.00153049      0.000136474
+     206      4      -46.4371      -46.4377      0.000145796      0.00123145      0.00244025      0.00037918
+     207      4      -46.4432      -46.4456      0.000596345      0.000753377      0.00113392      0.000101873
+     208      4      -46.4385      -46.4391      0.00016124      0.00107758      0.00183073      0.000223202
+     209      4      -46.4429      -46.4431      5.49627e-05      0.000508527      0.000576687      2.25944e-05
+     210      4      -46.44      -46.4397      6.3407e-05      0.000769688      0.00120417      9.89998e-05
+     211      4      -46.436      -46.4364      8.70214e-05      0.00081992      0.00146166      0.000207744
+     212      4      -46.4276      -46.4266      0.000258398      0.000785827      0.00135962      0.000119639
+     213      4      -46.4334      -46.434      0.000153492      0.000947286      0.00139113      0.000139032
+     214      4      -46.4354      -46.4363      0.000203255      0.00121446      0.00250335      0.000306275
+     215      4      -46.4331      -46.4345      0.000351328      0.000936333      0.00104164      2.98026e-05
+     216      4      -46.4379      -46.4388      0.000226621      0.000920269      0.00109829      7.17455e-05
+     217      4      -46.4382      -46.4403      0.00052244      0.000531317      0.000606989      5.124e-05
+     218      4      -46.4258      -46.4229      0.000736077      0.000545914      0.000736524      6.85647e-05
+     219      4      -46.419      -46.4181      0.000234167      0.00112389      0.00202841      0.000227651
+     220      4      -46.4397      -46.4405      0.000204323      0.000772457      0.00115819      0.000120482
+     221      4      -46.411      -46.4098      0.000297878      0.000798683      0.00175957      0.000229002
+     222      4      -46.4409      -46.4403      0.000139934      0.000575912      0.000953404      9.46508e-05
+     223      4      -46.4372      -46.4377      0.00012022      0.000737062      0.00092618      6.79861e-05
+     224      4      -46.4186      -46.4165      0.000514259      0.000581901      0.000757366      5.62231e-05
+     225      4      -46.4401      -46.4403      4.15515e-05      0.000771919      0.000772539      1.39274e-05
+     226      4      -46.4394      -46.4384      0.000248737      0.000580113      0.000561202      1.1736e-05
+     227      4      -46.4402      -46.4389      0.000328877      0.00074323      0.00165088      0.000204305
 # GSF_110.xyz
 |  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |
-     228      24      -278.953      -279.069      0.00481877      1.26313      1.75635      0.0209482      
-     229      24      -279.863      -279.784      0.00327225      0.971882      0.905767      0.0116026      
-     230      24      -279.98      -279.902      0.00326332      0.0482427      0.00156595      0.00276742      
-     231      24      -279.588      -279.584      0.000139136      1.39326      1.03557      0.0277325      
-     232      24      -279.863      -279.784      0.0032729      0.971877      0.90564      0.0116028      
-     233      24      -279.215      -279.302      0.00363678      1.93007      1.77197      0.021959      
-     234      24      -279.559      -279.556      0.000136169      1.77751      1.40563      0.0300787      
-     235      24      -279.085      -279.247      0.00672749      0.703794      0.481396      0.0229762      
-     236      24      -279.215      -279.302      0.00363662      1.93009      1.77195      0.0219599      
-     237      24      -279.086      -279.247      0.00672271      0.702016      0.480948      0.0229352      
-     238      24      -279.98      -279.896      0.0034972      0.052253      0.0106055      0.00281768      
-     239      24      -279.588      -279.584      0.00013633      1.39385      1.03584      0.0277342      
-     240      24      -278.999      -279.124      0.00523601      1.49048      1.80955      0.0220947      
-     241      24      -279.289      -279.379      0.00374701      1.24976      0.898269      0.0277285      
-     242      24      -279.289      -279.379      0.00374626      1.2496      0.898081      0.0277452      
-     243      24      -278.999      -279.124      0.00523604      1.49047      1.80952      0.0220897      
-     244      24      -279.98      -279.902      0.00326332      0.0482427      0.00157037      0.00276677      
-     245      24      -279.864      -279.793      0.00296698      0.913779      0.839261      0.0132501      
-     246      24      -279.98      -279.896      0.0034972      0.0522531      0.0106024      0.00281817      
-     247      24      -279.035      -279.206      0.00713683      0.333792      0.00532652      0.0180584      
-     248      24      -279.559      -279.556      0.000136332      1.77751      1.40563      0.0300776      
-     249      24      -279.864      -279.793      0.00296709      0.913793      0.839263      0.0132537      
+     228      24      -278.953      -279.069      0.00481877      1.26313      1.75635      0.0209482
+     229      24      -279.863      -279.784      0.00327225      0.971882      0.905767      0.0116026
+     230      24      -279.98      -279.902      0.00326332      0.0482427      0.00156595      0.00276742
+     231      24      -279.588      -279.584      0.000139136      1.39326      1.03557      0.0277325
+     232      24      -279.863      -279.784      0.0032729      0.971877      0.90564      0.0116028
+     233      24      -279.215      -279.302      0.00363678      1.93007      1.77197      0.021959
+     234      24      -279.559      -279.556      0.000136169      1.77751      1.40563      0.0300787
+     235      24      -279.085      -279.247      0.00672749      0.703794      0.481396      0.0229762
+     236      24      -279.215      -279.302      0.00363662      1.93009      1.77195      0.0219599
+     237      24      -279.086      -279.247      0.00672271      0.702016      0.480948      0.0229352
+     238      24      -279.98      -279.896      0.0034972      0.052253      0.0106055      0.00281768
+     239      24      -279.588      -279.584      0.00013633      1.39385      1.03584      0.0277342
+     240      24      -278.999      -279.124      0.00523601      1.49048      1.80955      0.0220947
+     241      24      -279.289      -279.379      0.00374701      1.24976      0.898269      0.0277285
+     242      24      -279.289      -279.379      0.00374626      1.2496      0.898081      0.0277452
+     243      24      -278.999      -279.124      0.00523604      1.49047      1.80952      0.0220897
+     244      24      -279.98      -279.902      0.00326332      0.0482427      0.00157037      0.00276677
+     245      24      -279.864      -279.793      0.00296698      0.913779      0.839261      0.0132501
+     246      24      -279.98      -279.896      0.0034972      0.0522531      0.0106024      0.00281817
+     247      24      -279.035      -279.206      0.00713683      0.333792      0.00532652      0.0180584
+     248      24      -279.559      -279.556      0.000136332      1.77751      1.40563      0.0300776
+     249      24      -279.864      -279.793      0.00296709      0.913793      0.839263      0.0132537
 # GSF_112.xyz
 |  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |
-     250      30      -345.096      -345.176      0.00267329      1.68934      1.0574      0.0466722      
-     251      30      -346.642      -346.362      0.00933787      1.28241      1.22028      0.035605      
-     252      30      -346.046      -345.796      0.00835521      2.27048      2.11286      0.0394027      
-     253      30      -344.96      -345.165      0.00681452      2.37822      1.76583      0.061833      
-     254      30      -346.87      -346.594      0.00921003      0.498489      0.0114887      0.039035      
-     255      30      -346.642      -346.396      0.00819802      1.43178      0.995468      0.0522569      
-     256      30      -345.103      -345.319      0.00722461      2.51767      1.77204      0.068347      
-     257      30      -345.539      -345.595      0.00186367      2.39812      1.51601      0.0677885      
-     258      30      -346.117      -345.986      0.0043757      2.09756      1.40625      0.0629648      
-     259      30      -345.534      -345.384      0.00500104      1.58851      0.963574      0.0491695      
-     260      30      -346.87      -346.583      0.00957566      0.498716      0.0126741      0.0390217      
-     261      30      -345.348      -345.452      0.00348444      3.57815      2.78772      0.073189      
-     262      30      -346.87      -346.594      0.00920992      0.498525      0.0114883      0.0390386      
-     263      30      -345.378      -345.282      0.00319175      2.3634      1.87314      0.0509432      
-     264      30      -346.038      -345.929      0.00362838      2.85371      2.10087      0.0700216      
-     265      30      -344.877      -345.112      0.00783751      3.64452      3.35807      0.0745166      
-     266      30      -346.635      -346.367      0.00891474      1.40295      1.3358      0.0352071      
-     267      30      -346.87      -346.583      0.00957615      0.498307      0.0125474      0.0390103      
-     268      30      -344.756      -344.914      0.00525055      3.28619      3.44183      0.071232      
-     269      30      -346.114      -345.837      0.00924948      1.77619      1.60877      0.0377265      
-     270      30      -344.904      -344.984      0.00267028      2.46865      2.54263      0.0537653      
-     271      30      -346.637      -346.394      0.00809404      1.60743      1.21168      0.0533867      
+     250      30      -345.096      -345.176      0.00267329      1.68934      1.0574      0.0466722
+     251      30      -346.642      -346.362      0.00933787      1.28241      1.22028      0.035605
+     252      30      -346.046      -345.796      0.00835521      2.27048      2.11286      0.0394027
+     253      30      -344.96      -345.165      0.00681452      2.37822      1.76583      0.061833
+     254      30      -346.87      -346.594      0.00921003      0.498489      0.0114887      0.039035
+     255      30      -346.642      -346.396      0.00819802      1.43178      0.995468      0.0522569
+     256      30      -345.103      -345.319      0.00722461      2.51767      1.77204      0.068347
+     257      30      -345.539      -345.595      0.00186367      2.39812      1.51601      0.0677885
+     258      30      -346.117      -345.986      0.0043757      2.09756      1.40625      0.0629648
+     259      30      -345.534      -345.384      0.00500104      1.58851      0.963574      0.0491695
+     260      30      -346.87      -346.583      0.00957566      0.498716      0.0126741      0.0390217
+     261      30      -345.348      -345.452      0.00348444      3.57815      2.78772      0.073189
+     262      30      -346.87      -346.594      0.00920992      0.498525      0.0114883      0.0390386
+     263      30      -345.378      -345.282      0.00319175      2.3634      1.87314      0.0509432
+     264      30      -346.038      -345.929      0.00362838      2.85371      2.10087      0.0700216
+     265      30      -344.877      -345.112      0.00783751      3.64452      3.35807      0.0745166
+     266      30      -346.635      -346.367      0.00891474      1.40295      1.3358      0.0352071
+     267      30      -346.87      -346.583      0.00957615      0.498307      0.0125474      0.0390103
+     268      30      -344.756      -344.914      0.00525055      3.28619      3.44183      0.071232
+     269      30      -346.114      -345.837      0.00924948      1.77619      1.60877      0.0377265
+     270      30      -344.904      -344.984      0.00267028      2.46865      2.54263      0.0537653
+     271      30      -346.637      -346.394      0.00809404      1.60743      1.21168      0.0533867
 # Liquid.xyz
 |  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |
-     272      100      -1105.73      -1105.6      0.00132652      31.7126      31.3985      0.304348      
-     273      100      -1100.91      -1099.67      0.0123907      31.8826      32.0317      0.290684      
-     274      100      -1123.08      -1121.32      0.0176003      21.1326      20.8108      0.255858      
+     272      100      -1105.73      -1105.6      0.00132652      31.7126      31.3985      0.304348
+     273      100      -1100.91      -1099.67      0.0123907      31.8826      32.0317      0.290684
+     274      100      -1123.08      -1121.32      0.0176003      21.1326      20.8108      0.255858
 # Surface.xyz
 |  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |
-     275      24      -279.98      -279.912      0.00283872      0.0522535      0.00275309      0.00307175      
-     276      48      -554.093      -555.359      0.0263875      1.78468      0.00302063      0.0692327      
-     277      40      -459.26      -459.216      0.0010982      3.73608      5.04614      0.0669938      
-     278      40      -460.29      -461.144      0.0213566      1.19028      0.00558274      0.0581254      
-     279      24      -279.919      -279.635      0.0118092      0.888499      1.2888      0.0212119      
-     280      30      -346.87      -346.593      0.00924329      0.498489      0.0084462      0.0389036      
-     281      30      -346.218      -345.745      0.0157725      2.77576      3.12496      0.0658948      
+     275      24      -279.98      -279.912      0.00283872      0.0522535      0.00275309      0.00307175
+     276      48      -554.093      -555.359      0.0263875      1.78468      0.00302063      0.0692327
+     277      40      -459.26      -459.216      0.0010982      3.73608      5.04614      0.0669938
+     278      40      -460.29      -461.144      0.0213566      1.19028      0.00558274      0.0581254
+     279      24      -279.919      -279.635      0.0118092      0.888499      1.2888      0.0212119
+     280      30      -346.87      -346.593      0.00924329      0.498489      0.0084462      0.0389036
+     281      30      -346.218      -345.745      0.0157725      2.77576      3.12496      0.0658948
 # Volume_A15.xyz
 |  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |
-     282      8      -66.9226      -66.9907      0.00851139      1.12405e-14      0      1.96223e-15      
-     283      8      -72.9479      -72.9578      0.00123379      5.50665e-14      0      8.25903e-15      
-     284      8      -94.142      -94.1457      0.000463562      2.31805e-14      0      3.37076e-15      
-     285      8      -94.5423      -94.5547      0.00155023      2.28359e-14      0      3.59705e-15      
-     286      8      -79.3858      -79.4384      0.00657353      2.16722e-14      0      3.91753e-15      
-     287      8      -69.5784      -69.6278      0.00618286      7.95123e-15      0      1.21773e-15      
-     288      8      -82.4924      -82.6049      0.0140607      1.29642e-14      0      2.13499e-15      
-     289      8      14.9024      14.8905      0.00149208      5.30475e-14      0      7.79668e-15      
-     290      8      -94.3408      -94.3676      0.00335132      2.10128e-14      0      3.11207e-15      
-     291      8      -89.1928      -89.2482      0.00692579      1.90472e-14      0      2.80893e-15      
-     292      8      -87.1375      -87.212      0.00930907      1.3428e-14      0      1.89568e-15      
-     293      8      -93.636      -93.669      0.00411913      7.09433e-15      0      1.25611e-15      
-     294      8      -8.02472      -7.98917      0.00444415      7.74113e-14      0      1.21533e-14      
-     295      8      -84.887      -84.9828      0.0119786      6.66012e-15      0      9.39869e-16      
-     296      8      -92.4996      -92.5364      0.00459374      3.46462e-14      0      5.14395e-15      
-     297      8      -26.7279      -26.7761      0.00603084      8.74908e-14      0      1.49484e-14      
-     298      8      -77.4411      -77.5441      0.012872      9.22025e-15      0      1.42087e-15      
-     299      8      -79.9987      -80.1142      0.0144406      6.53489e-15      0      1.15719e-15      
-     300      8      -42.1108      -42.143      0.00402648      1.02701e-13      0      1.4289e-14      
-     301      8      -90.9988      -91.0407      0.00523578      1.6014e-14      0      2.31382e-15      
-     302      8      -84.4893      -84.4992      0.00124531      7.41429e-14      0      1.33278e-14      
-     303      8      -61.6136      -61.8252      0.0264486      1.26384e-14      0      2.01021e-15      
-     304      8      -91.1609      -91.1569      0.000497767      8.50576e-15      0      1.39884e-15      
-     305      8      -54.7188      -54.6587      0.00750291      1.59255e-13      0      2.55967e-14      
-     306      8      -72.2205      -72.2773      0.00709239      3.9043e-15      0      6.24078e-16      
-     307      8      -74.8438      -74.9233      0.00994191      1.76924e-14      0      2.61204e-15      
-     308      8      -64.8627      -64.7981      0.00807383      1.28383e-14      0      2.04397e-15      
-     309      8      -93.0458      -93.0483      0.000318135      2.93808e-14      0      4.1753e-15      
-     310      8      -64.2622      -64.387      0.0156045      6.89001e-15      0      9.8115e-16      
-     311      8      -88.3655      -88.3529      0.00157556      2.50066e-14      0      4.17664e-15      
+     282      8      -66.9226      -66.9907      0.00851139      1.12405e-14      0      1.96223e-15
+     283      8      -72.9479      -72.9578      0.00123379      5.50665e-14      0      8.25903e-15
+     284      8      -94.142      -94.1457      0.000463562      2.31805e-14      0      3.37076e-15
+     285      8      -94.5423      -94.5547      0.00155023      2.28359e-14      0      3.59705e-15
+     286      8      -79.3858      -79.4384      0.00657353      2.16722e-14      0      3.91753e-15
+     287      8      -69.5784      -69.6278      0.00618286      7.95123e-15      0      1.21773e-15
+     288      8      -82.4924      -82.6049      0.0140607      1.29642e-14      0      2.13499e-15
+     289      8      14.9024      14.8905      0.00149208      5.30475e-14      0      7.79668e-15
+     290      8      -94.3408      -94.3676      0.00335132      2.10128e-14      0      3.11207e-15
+     291      8      -89.1928      -89.2482      0.00692579      1.90472e-14      0      2.80893e-15
+     292      8      -87.1375      -87.212      0.00930907      1.3428e-14      0      1.89568e-15
+     293      8      -93.636      -93.669      0.00411913      7.09433e-15      0      1.25611e-15
+     294      8      -8.02472      -7.98917      0.00444415      7.74113e-14      0      1.21533e-14
+     295      8      -84.887      -84.9828      0.0119786      6.66012e-15      0      9.39869e-16
+     296      8      -92.4996      -92.5364      0.00459374      3.46462e-14      0      5.14395e-15
+     297      8      -26.7279      -26.7761      0.00603084      8.74908e-14      0      1.49484e-14
+     298      8      -77.4411      -77.5441      0.012872      9.22025e-15      0      1.42087e-15
+     299      8      -79.9987      -80.1142      0.0144406      6.53489e-15      0      1.15719e-15
+     300      8      -42.1108      -42.143      0.00402648      1.02701e-13      0      1.4289e-14
+     301      8      -90.9988      -91.0407      0.00523578      1.6014e-14      0      2.31382e-15
+     302      8      -84.4893      -84.4992      0.00124531      7.41429e-14      0      1.33278e-14
+     303      8      -61.6136      -61.8252      0.0264486      1.26384e-14      0      2.01021e-15
+     304      8      -91.1609      -91.1569      0.000497767      8.50576e-15      0      1.39884e-15
+     305      8      -54.7188      -54.6587      0.00750291      1.59255e-13      0      2.55967e-14
+     306      8      -72.2205      -72.2773      0.00709239      3.9043e-15      0      6.24078e-16
+     307      8      -74.8438      -74.9233      0.00994191      1.76924e-14      0      2.61204e-15
+     308      8      -64.8627      -64.7981      0.00807383      1.28383e-14      0      2.04397e-15
+     309      8      -93.0458      -93.0483      0.000318135      2.93808e-14      0      4.1753e-15
+     310      8      -64.2622      -64.387      0.0156045      6.89001e-15      0      9.8115e-16
+     311      8      -88.3655      -88.3529      0.00157556      2.50066e-14      0      4.17664e-15
 # Volume_BCC.xyz
 |  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |
-     312      2      -16.669      -16.7636      0.0473171      1.55026e-15      0      5.27889e-16      
-     313      2      16.2811      16.3141      0.0165027      1.96649e-13      0      7.99084e-14      
-     314      2      -21.1912      -21.2091      0.00891072      3.42015e-15      0      1.03852e-15      
-     315      2      -15.7892      -15.7805      0.00431871      1.38815e-13      0      5.66261e-14      
-     316      2      -18.9802      -19.0022      0.0109809      7.99856e-15      0      2.8461e-15      
-     317      2      -22.6155      -22.6206      0.00254929      1.00664e-14      0      4.02253e-15      
-     318      2      4.12664      4.09689      0.0148768      2.64741e-14      0      8.44944e-15      
-     319      2      56.26      56.2628      0.00139207      1.01376e-13      0      3.45657e-14      
-     320      2      -22.5572      -22.5851      0.0139415      3.82454e-15      0      1.48326e-15      
-     321      2      -21.7985      -21.7955      0.0014848      3.40939e-15      0      1.34152e-15      
-     322      2      33.1241      33.1101      0.00703555      3.12006e-14      0      1.0906e-14      
-     323      2      -20.9266      -20.886      0.0202812      2.01841e-15      0      7.75855e-16      
-     324      2      -23.5757      -23.6013      0.0128391      1.15741e-15      0      3.70869e-16      
-     325      2      -23.1691      -23.2073      0.019114      1.07005e-15      0      3.97243e-16      
-     326      2      -19.9607      -19.8981      0.0312903      6.37871e-15      0      2.58879e-15      
-     327      2      -23.4194      -23.4055      0.00696952      5.87166e-15      0      2.28118e-15      
-     328      2      -4.7727      -4.78132      0.00430959      7.87206e-15      0      2.85225e-15      
-     329      2      -18.9152      -18.8649      0.0251249      5.12258e-15      0      1.34145e-15      
-     330      2      -17.8085      -17.8131      0.00231256      9.02937e-16      0      2.62666e-16      
-     331      2      -11.2175      -11.1972      0.0101652      8.11918e-15      0      2.58037e-15      
-     332      2      -23.6854      -23.6967      0.00563957      6.42973e-15      0      2.60078e-15      
+     312      2      -16.669      -16.7636      0.0473171      1.55026e-15      0      5.27889e-16
+     313      2      16.2811      16.3141      0.0165027      1.96649e-13      0      7.99084e-14
+     314      2      -21.1912      -21.2091      0.00891072      3.42015e-15      0      1.03852e-15
+     315      2      -15.7892      -15.7805      0.00431871      1.38815e-13      0      5.66261e-14
+     316      2      -18.9802      -19.0022      0.0109809      7.99856e-15      0      2.8461e-15
+     317      2      -22.6155      -22.6206      0.00254929      1.00664e-14      0      4.02253e-15
+     318      2      4.12664      4.09689      0.0148768      2.64741e-14      0      8.44944e-15
+     319      2      56.26      56.2628      0.00139207      1.01376e-13      0      3.45657e-14
+     320      2      -22.5572      -22.5851      0.0139415      3.82454e-15      0      1.48326e-15
+     321      2      -21.7985      -21.7955      0.0014848      3.40939e-15      0      1.34152e-15
+     322      2      33.1241      33.1101      0.00703555      3.12006e-14      0      1.0906e-14
+     323      2      -20.9266      -20.886      0.0202812      2.01841e-15      0      7.75855e-16
+     324      2      -23.5757      -23.6013      0.0128391      1.15741e-15      0      3.70869e-16
+     325      2      -23.1691      -23.2073      0.019114      1.07005e-15      0      3.97243e-16
+     326      2      -19.9607      -19.8981      0.0312903      6.37871e-15      0      2.58879e-15
+     327      2      -23.4194      -23.4055      0.00696952      5.87166e-15      0      2.28118e-15
+     328      2      -4.7727      -4.78132      0.00430959      7.87206e-15      0      2.85225e-15
+     329      2      -18.9152      -18.8649      0.0251249      5.12258e-15      0      1.34145e-15
+     330      2      -17.8085      -17.8131      0.00231256      9.02937e-16      0      2.62666e-16
+     331      2      -11.2175      -11.1972      0.0101652      8.11918e-15      0      2.58037e-15
+     332      2      -23.6854      -23.6967      0.00563957      6.42973e-15      0      2.60078e-15
 # Volume_FCC.xyz
 |  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |
-     333      4      -19.1102      -19.076      0.00856027      2.20706e-14      0      5.40946e-15      
-     334      4      -34.8805      -34.8736      0.00172477      4.0494e-15      0      6.08516e-16      
-     335      4      -43.9456      -43.95      0.00110756      6.55638e-15      0      1.65383e-15      
-     336      4      -40.9624      -40.9919      0.00738232      6.12706e-15      0      1.50323e-15      
-     337      4      -43.4612      -43.4539      0.00181223      9.31183e-14      0      2.68699e-14      
-     338      4      -42.7093      -42.6861      0.00580357      1.56266e-15      0      3.63773e-16      
-     339      4      -33.2542      -33.2247      0.00739071      4.1684e-15      0      1.00104e-15      
-     340      4      -26.8899      -26.8627      0.00680289      8.42185e-15      0      1.99097e-15      
-     341      4      -25.5115      -25.5199      0.00209021      1.24522e-15      0      3.29381e-16      
-     342      4      3.5372      3.46307      0.0185333      4.31529e-14      0      1.03571e-14      
-     343      4      -31.6593      -31.5959      0.0158413      4.8185e-15      0      1.28832e-15      
-     344      4      -45.1393      -45.1005      0.00971032      3.03803e-15      0      7.38816e-16      
-     345      4      -46.0812      -46.0523      0.00722939      1.37268e-15      0      3.02408e-16      
-     346      4      -30.0873      -30.0012      0.021537      4.03215e-15      0      8.54203e-16      
-     347      4      -22.8911      -22.8504      0.0101635      4.00157e-16      0      8.19116e-17      
-     348      4      -9.14668      -9.16469      0.00450287      3.42857e-14      0      9.33993e-15      
-     349      4      -24.1247      -24.1503      0.00640612      6.85268e-16      0      1.80555e-16      
-     350      4      -46.4357      -46.4268      0.00223504      3.81604e-15      0      1.01954e-15      
-     351      4      -28.5305      -28.4511      0.0198478      1.50446e-14      0      4.33143e-15      
-     352      4      40.3708      40.3416      0.0072967      7.35762e-14      0      1.66781e-14      
-     353      4      19.5301      19.6179      0.0219643      6.54897e-14      0      1.42489e-14      
-     354      4      -26.9958      -26.9544      0.0103564      9.1613e-16      0      2.11061e-16      
-     355      4      -46.336      -46.3237      0.00306741      4.06081e-15      0      1.03403e-15      
-     356      4      -45.8572      -45.8289      0.00706332      5.88671e-14      0      1.69758e-14      
-     357      4      -38.1875      -38.1603      0.00680166      3.88937e-15      0      9.72588e-16      
-     358      4      -32.9114      -32.9197      0.00208702      1.95697e-14      0      5.02221e-15      
-     359      4      -41.3239      -41.2727      0.0128063      2.27727e-14      0      6.54626e-15      
-     360      4      -39.8008      -39.7533      0.0118626      1.38763e-15      0      3.26404e-16      
-     361      4      -37.5462      -37.5474      0.000298774      5.2426e-15      0      1.1034e-15      
-     362      4      -36.5333      -36.526      0.00184749      3.11955e-15      0      7.7465e-16      
-     363      4      -45.037      -45.0161      0.00523283      1.27582e-15      0      3.05795e-16      
+     333      4      -19.1102      -19.076      0.00856027      2.20706e-14      0      5.40946e-15
+     334      4      -34.8805      -34.8736      0.00172477      4.0494e-15      0      6.08516e-16
+     335      4      -43.9456      -43.95      0.00110756      6.55638e-15      0      1.65383e-15
+     336      4      -40.9624      -40.9919      0.00738232      6.12706e-15      0      1.50323e-15
+     337      4      -43.4612      -43.4539      0.00181223      9.31183e-14      0      2.68699e-14
+     338      4      -42.7093      -42.6861      0.00580357      1.56266e-15      0      3.63773e-16
+     339      4      -33.2542      -33.2247      0.00739071      4.1684e-15      0      1.00104e-15
+     340      4      -26.8899      -26.8627      0.00680289      8.42185e-15      0      1.99097e-15
+     341      4      -25.5115      -25.5199      0.00209021      1.24522e-15      0      3.29381e-16
+     342      4      3.5372      3.46307      0.0185333      4.31529e-14      0      1.03571e-14
+     343      4      -31.6593      -31.5959      0.0158413      4.8185e-15      0      1.28832e-15
+     344      4      -45.1393      -45.1005      0.00971032      3.03803e-15      0      7.38816e-16
+     345      4      -46.0812      -46.0523      0.00722939      1.37268e-15      0      3.02408e-16
+     346      4      -30.0873      -30.0012      0.021537      4.03215e-15      0      8.54203e-16
+     347      4      -22.8911      -22.8504      0.0101635      4.00157e-16      0      8.19116e-17
+     348      4      -9.14668      -9.16469      0.00450287      3.42857e-14      0      9.33993e-15
+     349      4      -24.1247      -24.1503      0.00640612      6.85268e-16      0      1.80555e-16
+     350      4      -46.4357      -46.4268      0.00223504      3.81604e-15      0      1.01954e-15
+     351      4      -28.5305      -28.4511      0.0198478      1.50446e-14      0      4.33143e-15
+     352      4      40.3708      40.3416      0.0072967      7.35762e-14      0      1.66781e-14
+     353      4      19.5301      19.6179      0.0219643      6.54897e-14      0      1.42489e-14
+     354      4      -26.9958      -26.9544      0.0103564      9.1613e-16      0      2.11061e-16
+     355      4      -46.336      -46.3237      0.00306741      4.06081e-15      0      1.03403e-15
+     356      4      -45.8572      -45.8289      0.00706332      5.88671e-14      0      1.69758e-14
+     357      4      -38.1875      -38.1603      0.00680166      3.88937e-15      0      9.72588e-16
+     358      4      -32.9114      -32.9197      0.00208702      1.95697e-14      0      5.02221e-15
+     359      4      -41.3239      -41.2727      0.0128063      2.27727e-14      0      6.54626e-15
+     360      4      -39.8008      -39.7533      0.0118626      1.38763e-15      0      3.26404e-16
+     361      4      -37.5462      -37.5474      0.000298774      5.2426e-15      0      1.1034e-15
+     362      4      -36.5333      -36.526      0.00184749      3.11955e-15      0      7.7465e-16
+     363      4      -45.037      -45.0161      0.00523283      1.27582e-15      0      3.05795e-16
diff --git a/examples/pod/Ta/training_errors.txt b/examples/pod/Ta/training_errors.txt
index b8613e6cef..697d0ec473 100644
--- a/examples/pod/Ta/training_errors.txt
+++ b/examples/pod/Ta/training_errors.txt
@@ -2,19 +2,19 @@
 ----------------------------------------------------------------------------------------
   File      | # configs | # atoms  | MAE energy | RMSE energy | MAE force | RMSE force |
 ----------------------------------------------------------------------------------------
-Displaced_A15.xyz     9        576       0.000734     0.000910     0.083747     0.104676  
-Displaced_BCC.xyz     9        486       0.013400     0.013506     0.116625     0.147720  
-Displaced_FCC.xyz     9        432       0.001087     0.001257     0.071065     0.088334  
-Elastic_BCC.xyz       100      200       0.000910     0.000977     0.000028     0.000038  
-Elastic_FCC.xyz       100      400       0.000265     0.000320     0.000133     0.000192  
-GSF_110.xyz           22       528       0.003509     0.004039     0.018409     0.037396  
-GSF_112.xyz           22       660       0.006533     0.007048     0.052733     0.087426  
-Liquid.xyz            3        300       0.010439     0.012451     0.283630     0.364927  
-Surface.xyz           7        236       0.012644     0.015285     0.051079     0.114146  
-Volume_A15.xyz        30       240       0.006857     0.008902     0.000000     0.000000  
-Volume_BCC.xyz        21       42        0.012731     0.016854     0.000000     0.000000  
-Volume_FCC.xyz        31       124       0.008044     0.010050     0.000000     0.000000  
+Displaced_A15.xyz     9        576       0.000734     0.000910     0.083747     0.104676
+Displaced_BCC.xyz     9        486       0.013400     0.013506     0.116625     0.147720
+Displaced_FCC.xyz     9        432       0.001087     0.001257     0.071065     0.088334
+Elastic_BCC.xyz       100      200       0.000910     0.000977     0.000028     0.000038
+Elastic_FCC.xyz       100      400       0.000265     0.000320     0.000133     0.000192
+GSF_110.xyz           22       528       0.003509     0.004039     0.018409     0.037396
+GSF_112.xyz           22       660       0.006533     0.007048     0.052733     0.087426
+Liquid.xyz            3        300       0.010439     0.012451     0.283630     0.364927
+Surface.xyz           7        236       0.012644     0.015285     0.051079     0.114146
+Volume_A15.xyz        30       240       0.006857     0.008902     0.000000     0.000000
+Volume_BCC.xyz        21       42        0.012731     0.016854     0.000000     0.000000
+Volume_FCC.xyz        31       124       0.008044     0.010050     0.000000     0.000000
 ----------------------------------------------------------------------------------------
-All files             363      4224      0.003630     0.006802     0.065659     0.127899  
+All files             363      4224      0.003630     0.006802     0.065659     0.127899
 ----------------------------------------------------------------------------------------
 **************** End of Error Analysis for the Training Data Set ****************
diff --git a/fortran/lammps.f90 b/fortran/lammps.f90
index 2e78cdd00b..144fd15652 100644
--- a/fortran/lammps.f90
+++ b/fortran/lammps.f90
@@ -54,20 +54,18 @@ MODULE LIBLAMMPS
 
   ! interface definitions for calling functions in library.cpp
   INTERFACE
-      FUNCTION lammps_open(argc,argv,comm) &
-          BIND(C, name='lammps_open_fortran')
+      FUNCTION lammps_open(argc, argv, comm) BIND(C, name='lammps_open_fortran')
         IMPORT :: c_ptr, c_int
         INTEGER(c_int), VALUE, INTENT(in)     :: argc, comm
         TYPE(c_ptr), DIMENSION(*), INTENT(in) :: argv
         TYPE(c_ptr)                           :: lammps_open
       END FUNCTION lammps_open
 
-      FUNCTION lammps_open_no_mpi(argc,argv,handle) &
-          BIND(C, name='lammps_open_no_mpi')
+      FUNCTION lammps_open_no_mpi(argc, argv, handle) BIND(C, name='lammps_open_no_mpi')
         IMPORT :: c_ptr, c_int
         INTEGER(c_int), VALUE, INTENT(in)     :: argc
         TYPE(c_ptr), DIMENSION(*), INTENT(in) :: argv
-        TYPE(c_ptr), INTENT(out)              :: handle
+        TYPE(c_ptr), VALUE, INTENT(in)        :: handle
         TYPE(c_ptr)                           :: lammps_open_no_mpi
       END FUNCTION lammps_open_no_mpi
 
@@ -85,28 +83,26 @@ MODULE LIBLAMMPS
       SUBROUTINE lammps_kokkos_finalize() BIND(C, name='lammps_kokkos_finalize')
       END SUBROUTINE lammps_kokkos_finalize
 
-      SUBROUTINE lammps_file(handle,filename) BIND(C, name='lammps_file')
+      SUBROUTINE lammps_file(handle, filename) BIND(C, name='lammps_file')
         IMPORT :: c_ptr
         TYPE(c_ptr), VALUE :: handle
         TYPE(c_ptr), VALUE :: filename
       END SUBROUTINE lammps_file
 
-      SUBROUTINE lammps_command(handle,cmd) BIND(C, name='lammps_command')
+      SUBROUTINE lammps_command(handle, cmd) BIND(C, name='lammps_command')
         IMPORT :: c_ptr
         TYPE(c_ptr), VALUE :: handle
         TYPE(c_ptr), VALUE :: cmd
       END SUBROUTINE lammps_command
 
-      SUBROUTINE lammps_commands_list(handle,ncmd,cmds) &
-          BIND(C, name='lammps_commands_list')
+      SUBROUTINE lammps_commands_list(handle, ncmd, cmds) BIND(C, name='lammps_commands_list')
         IMPORT :: c_ptr, c_int
         TYPE(c_ptr), VALUE :: handle
         INTEGER(c_int), VALUE, INTENT(in)     :: ncmd
         TYPE(c_ptr), DIMENSION(*), INTENT(in) :: cmds
       END SUBROUTINE lammps_commands_list
 
-      SUBROUTINE lammps_commands_string(handle,str) &
-          BIND(C, name='lammps_commands_string')
+      SUBROUTINE lammps_commands_string(handle, str) BIND(C, name='lammps_commands_string')
         IMPORT :: c_ptr
         TYPE(c_ptr), VALUE :: handle
         TYPE(c_ptr), VALUE :: str
@@ -137,24 +133,22 @@ MODULE LIBLAMMPS
   END INTERFACE
 
 CONTAINS
-
   ! Fortran wrappers and helper functions.
 
   ! Constructor for the LAMMPS class.
   ! Combined wrapper around lammps_open_fortran() and lammps_open_no_mpi()
-  TYPE(lammps) FUNCTION lmp_open(args,comm)
+  TYPE(lammps) FUNCTION lmp_open(args, comm)
     IMPLICIT NONE
-    INTEGER,INTENT(in), OPTIONAL :: comm
+    INTEGER, INTENT(in), OPTIONAL :: comm
     CHARACTER(len=*), INTENT(in), OPTIONAL :: args(:)
     TYPE(c_ptr), ALLOCATABLE     :: argv(:)
-    TYPE(c_ptr)                  :: dummy=c_null_ptr
-    INTEGER :: i,argc
+    INTEGER(c_int)               :: i, c_comm, argc
 
     IF (PRESENT(args)) THEN
-        ! convert argument list to c style
+        ! convert fortran argument list to c style
         argc = SIZE(args)
         ALLOCATE(argv(argc))
-        DO i=1,argc
+        DO i=1, argc
            argv(i) = f2c_string(args(i))
         END DO
     ELSE
@@ -164,23 +158,24 @@ CONTAINS
     ENDIF
 
     IF (PRESENT(comm)) THEN
-        lmp_open%handle = lammps_open(argc,argv,comm)
+        c_comm = comm
+        lmp_open%handle = lammps_open(argc, argv, c_comm)
     ELSE
-        lmp_open%handle = lammps_open_no_mpi(argc,argv,dummy)
+        lmp_open%handle = lammps_open_no_mpi(argc, argv, c_null_ptr)
     END IF
 
     ! Clean up allocated memory
-    DO i=1,argc
+    DO i=1, argc
         CALL lammps_free(argv(i))
     END DO
     DEALLOCATE(argv)
   END FUNCTION lmp_open
 
   ! Combined Fortran wrapper around lammps_close() and lammps_mpi_finalize()
-  SUBROUTINE lmp_close(self,finalize)
+  SUBROUTINE lmp_close(self, finalize)
     IMPLICIT NONE
     CLASS(lammps) :: self
-    LOGICAL,INTENT(in),OPTIONAL :: finalize
+    LOGICAL, INTENT(in), OPTIONAL :: finalize
 
     CALL lammps_close(self%handle)
 
@@ -206,68 +201,69 @@ CONTAINS
     lmp_get_natoms = lammps_get_natoms(self%handle)
   END FUNCTION lmp_get_natoms
 
-  SUBROUTINE lmp_file(self,filename)
+  SUBROUTINE lmp_file(self, filename)
     IMPLICIT NONE
     CLASS(lammps) :: self
     CHARACTER(len=*) :: filename
     TYPE(c_ptr) :: str
 
     str = f2c_string(filename)
-    CALL lammps_file(self%handle,str)
+    CALL lammps_file(self%handle, str)
     CALL lammps_free(str)
   END SUBROUTINE lmp_file
 
   ! equivalent function to lammps_command()
-  SUBROUTINE lmp_command(self,cmd)
+  SUBROUTINE lmp_command(self, cmd)
     IMPLICIT NONE
     CLASS(lammps) :: self
     CHARACTER(len=*) :: cmd
     TYPE(c_ptr) :: str
 
     str = f2c_string(cmd)
-    CALL lammps_command(self%handle,str)
+    CALL lammps_command(self%handle, str)
     CALL lammps_free(str)
   END SUBROUTINE lmp_command
 
   ! equivalent function to lammps_commands_list()
-  SUBROUTINE lmp_commands_list(self,cmds)
+  SUBROUTINE lmp_commands_list(self, cmds)
     IMPLICIT NONE
     CLASS(lammps) :: self
     CHARACTER(len=*), INTENT(in), OPTIONAL :: cmds(:)
     TYPE(c_ptr), ALLOCATABLE     :: cmdv(:)
-    INTEGER :: i,ncmd
+    INTEGER :: i, ncmd
 
     ! convert command list to c style
     ncmd = SIZE(cmds)
     ALLOCATE(cmdv(ncmd))
-    DO i=1,ncmd
+    DO i=1, ncmd
         cmdv(i) = f2c_string(cmds(i))
     END DO
 
-    CALL lammps_commands_list(self%handle,ncmd,cmdv)
+    CALL lammps_commands_list(self%handle, ncmd, cmdv)
 
     ! Clean up allocated memory
-    DO i=1,ncmd
+    DO i=1, ncmd
         CALL lammps_free(cmdv(i))
     END DO
     DEALLOCATE(cmdv)
   END SUBROUTINE lmp_commands_list
 
   ! equivalent function to lammps_commands_string()
-  SUBROUTINE lmp_commands_string(self,str)
+  SUBROUTINE lmp_commands_string(self, str)
     IMPLICIT NONE
     CLASS(lammps) :: self
     CHARACTER(len=*) :: str
     TYPE(c_ptr) :: tmp
 
     tmp = f2c_string(str)
-    CALL lammps_commands_string(self%handle,tmp)
+    CALL lammps_commands_string(self%handle, tmp)
     CALL lammps_free(tmp)
   END SUBROUTINE lmp_commands_string
 
   ! ----------------------------------------------------------------------
   ! local helper functions
   ! copy fortran string to zero terminated c string
+  ! ----------------------------------------------------------------------
   FUNCTION f2c_string(f_string) RESULT(ptr)
     CHARACTER (len=*), INTENT(in)           :: f_string
     CHARACTER (len=1, kind=c_char), POINTER :: c_string(:)
@@ -276,8 +272,8 @@ CONTAINS
 
     n = LEN_TRIM(f_string)
     ptr = lammps_malloc(n+1)
-    CALL C_F_POINTER(ptr,c_string,[1])
-    DO i=1,n
+    CALL C_F_POINTER(ptr, c_string, [1])
+    DO i=1, n
         c_string(i) = f_string(i:i)
     END DO
     c_string(n+1) = c_null_char
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/geryon/hip_device.h b/lib/gpu/geryon/hip_device.h
index fadeec8711..f809323ee7 100644
--- a/lib/gpu/geryon/hip_device.h
+++ b/lib/gpu/geryon/hip_device.h
@@ -394,7 +394,7 @@ UCL_Device::~UCL_Device() {
   clear();
 }
 
-int UCL_Device::set_platform(const int) {
+int UCL_Device::set_platform(const int pid) {
   clear();
   #ifdef UCL_DEBUG
   assert(pid<num_platforms());
diff --git a/lib/gpu/geryon/nvd_device.h b/lib/gpu/geryon/nvd_device.h
index 80414c9873..5e2444b4d1 100644
--- a/lib/gpu/geryon/nvd_device.h
+++ b/lib/gpu/geryon/nvd_device.h
@@ -316,6 +316,9 @@ class UCL_Device {
   std::vector<CUstream> _cq;
   CUdevice _cu_device;
   CUcontext _context;
+#if GERYON_NVD_PRIMARY_CONTEXT
+  CUcontext _old_context;
+#endif
 };
 
 // Grabs the properties for all devices
@@ -391,8 +394,14 @@ int UCL_Device::set_platform(const int pid) {
 int UCL_Device::set(int num) {
   clear();
   _device=_properties[num].device_id;
+#if GERYON_NVD_PRIMARY_CONTEXT
+  CU_SAFE_CALL_NS(cuCtxGetCurrent(&_old_context));
+  CU_SAFE_CALL_NS(cuDeviceGet(&_cu_device,_device));
+  CUresult err=cuDevicePrimaryCtxRetain(&_context,_cu_device);
+#else
   CU_SAFE_CALL_NS(cuDeviceGet(&_cu_device,_device));
   CUresult err=cuCtxCreate(&_context,0,_cu_device);
+#endif
   if (err!=CUDA_SUCCESS) {
     #ifndef UCL_NO_EXIT
     std::cerr << "UCL Error: Could not access accelerator number " << num
@@ -401,13 +410,23 @@ int UCL_Device::set(int num) {
     #endif
     return UCL_ERROR;
   }
+#if GERYON_NVD_PRIMARY_CONTEXT
+  if (_context != _old_context) {
+    CU_SAFE_CALL_NS(cuCtxSetCurrent(_context));
+  }
+#endif
   return UCL_SUCCESS;
 }
 
 void UCL_Device::clear() {
   if (_device>-1) {
     for (int i=1; i<num_queues(); i++) pop_command_queue();
-    cuCtxDestroy(_context);
+#if GERYON_NVD_PRIMARY_CONTEXT
+    CU_SAFE_CALL_NS(cuCtxSetCurrent(_old_context));
+    CU_SAFE_CALL_NS(cuDevicePrimaryCtxRelease(_cu_device));
+#else
+    cuCtxDestroy(_context));
+#endif
   }
   _device=-1;
 }
diff --git a/lib/gpu/geryon/nvd_macros.h b/lib/gpu/geryon/nvd_macros.h
index 5c1f7f25d5..ac2e6cc682 100644
--- a/lib/gpu/geryon/nvd_macros.h
+++ b/lib/gpu/geryon/nvd_macros.h
@@ -7,6 +7,13 @@
 
 #define CUDA_INT_TYPE size_t
 
+// Use the primary context for GPU access to enable compatibility with tools
+// like OpenMPI accessing the GPU through the runtime interface.
+// Set to 0 to revert to old behavior
+#ifndef GERYON_NVD_PRIMARY_CONTEXT
+#define GERYON_NVD_PRIMARY_CONTEXT 1
+#endif
+
 #ifdef MPI_GERYON
 #include "mpi.h"
 #define NVD_GERYON_EXIT do {                                               \
diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu
index 8b52f09d68..07a7ae7913 100644
--- a/lib/gpu/lal_lj_tip4p_long.cu
+++ b/lib/gpu/lal_lj_tip4p_long.cu
@@ -57,16 +57,26 @@ _texture( q_tex,int2);
 #define q_tex q_
 #endif
 
+/* ----------------------------------------------------------------------
+   GPU analogue of Atom::map inline method,
+   but now limited to map_array mapping style. 
+   Map global ID to local index of atom.
+---------------------------------------------------------------------- */
 ucl_inline int atom_mapping(const __global int *map, tagint glob) {
   return map[glob];
 }
 
+/* ----------------------------------------------------------------------
+   GPU version of Domain::closest_image(int, int) method.
+   Return local index of atom J or any of its images that is closest to atom I
+   if J is not a valid index like -1, just return it.
+---------------------------------------------------------------------- */
 ucl_inline int closest_image(int i, int j, const __global int* sametag,
                              const __global numtyp4 *restrict x_)
 {
   if (j < 0) return j;
 
-  numtyp4 xi; fetch4(xi,i,pos_tex); // = x[i];
+  numtyp4 xi; fetch4(xi,i,pos_tex);
   numtyp4 xj; fetch4(xj,j,pos_tex);
 
   int closest = j;
@@ -92,6 +102,10 @@ ucl_inline int closest_image(int i, int j, const __global int* sametag,
   return closest;
 }
 
+/* ----------------------------------------------------------------------
+   For molecule that consists of atoms O, H1 and H2 compute position
+   of virtual charge site xM (return parameter)
+---------------------------------------------------------------------- */
 ucl_inline void compute_newsite(int iO, int  iH1, int  iH2,
     __global numtyp4 *xM, numtyp q,
     numtyp alpha, const __global numtyp4 *restrict x_) {
@@ -118,23 +132,34 @@ ucl_inline void compute_newsite(int iO, int  iH1, int  iH2,
   *xM = M;
 }
 
-__kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_,
+/* ----------------------------------------------------------------------
+   Compute resulting forces (ans), energies and virial (engv).
+   An additional term is calculated based on the previously 
+   calculated values on the virlual sites (ansO), 
+   which should be distributed over the real atoms. 
+   For some hydrogens, the corresponding oxygens are
+   not local atoms and the ansO value is not calculated.
+   The required increase is calculated directly in the main function.
+---------------------------------------------------------------------- */
+__kernel void k_lj_tip4p_long_distrib(
+    const __global numtyp4 *restrict x_,
     __global acctyp4 *restrict ans,
     __global acctyp *restrict engv,
     const int eflag, const int vflag, const int inum,
     const int nbor_pitch, const int t_per_atom,
-    __global int *restrict hneigh,
-    __global numtyp4 *restrict m,
+    const __global int *restrict hneigh,
+    const __global numtyp4 *restrict m,
     const int typeO, const int typeH,
     const numtyp alpha,
-    const __global numtyp *restrict q_, const __global acctyp4 *restrict ansO) {
+    const __global numtyp *restrict q_, 
+    const __global acctyp4 *restrict ansO) {
 
   int i = BLOCK_ID_X*(BLOCK_SIZE_X)+THREAD_ID_X;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
 
   if (i<inum) {
-    numtyp4 ix; fetch4(ix,i,pos_tex);// = x_[i];
+    numtyp4 ix; fetch4(ix,i,pos_tex);
     int itype = ix.w;
     acctyp4 fM, vM;
     acctyp eM;
@@ -191,21 +216,28 @@ __kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_,
   } // if ii
 }
 
-__kernel void k_lj_tip4p_reneigh(const __global numtyp4 *restrict x_,
-    const __global int * dev_nbor,
-    const __global int * dev_packed,
+/* ----------------------------------------------------------------------
+   Rebuild hneigh after the neighbor build.
+   hneight stores local IDs of H1 and H2 for each local and ghost O
+   and local ID of O for each local H. 
+---------------------------------------------------------------------- */
+__kernel void k_lj_tip4p_reneigh(
+    const __global numtyp4 *restrict x_,
+    const __global int *dev_nbor,
+    const __global int *dev_packed,
     const int nall, const int inum,
     const int nbor_pitch, const int t_per_atom,
     __global int *restrict hneigh,
     __global numtyp4 *restrict m,
     const int typeO, const int typeH,
-    const __global tagint *restrict tag, const __global int *restrict map,
+    const __global tagint *restrict tag, 
+    const __global int *restrict map,
     const __global int *restrict sametag) {
 
   int i = BLOCK_ID_X*(BLOCK_SIZE_X)+THREAD_ID_X;
 
   if (i<nall) {
-    numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    numtyp4 ix; fetch4(ix,i,pos_tex);
 
     int iH1, iH2, iO;
     int itype = ix.w;
@@ -217,36 +249,33 @@ __kernel void k_lj_tip4p_reneigh(const __global numtyp4 *restrict x_,
         // set iH1,iH2 to closest image to O
         iH1 = closest_image(i, iH1, sametag, x_);
         iH2 = closest_image(i, iH2, sametag, x_);
+
         hneigh[i*4  ] = iH1;
         hneigh[i*4+1] = iH2;
         hneigh[i*4+2] = -1;
       }
     }
-    if (itype == typeH) {
+    if (i<inum && itype == typeH) {
       if (hneigh[i*4+2] != -1) {
         int iI, iH;
         iI = atom_mapping(map,tag[i] - 1);
-        numtyp4 iIx; fetch4(iIx,iI,pos_tex); //x_[iI];
+        iO  = closest_image(i,iI,sametag, x_);
+        numtyp4 iIx; fetch4(iIx,iO,pos_tex); //x_[iI];
         if ((int)iIx.w == typeH) {
           iO = atom_mapping(map,tag[i] - 2);
           iO  = closest_image(i, iO, sametag, x_);
-          iH1 = closest_image(i, iI, sametag, x_);
-          iH2 = i;
-        } else { //if ((int)iIx.w == typeO)
-          iH = atom_mapping(map, tag[i] + 1);
-          iO  = closest_image(i,iI,sametag, x_);
-          iH1 = i;
-          iH2 = closest_image(i,iH,sametag, x_);
         }
         hneigh[i*4+0] = iO;
-        hneigh[i*4+1] += -1;
+        hneigh[i*4+1] = -1;
         hneigh[i*4+2] = -1;
       }
     }
   }
 }
 
-
+/* ----------------------------------------------------------------------
+   On each timestep update virual charge coordinates (m output parameter).
+---------------------------------------------------------------------- */
 __kernel void k_lj_tip4p_newsite(const __global numtyp4 *restrict x_,
     const __global int * dev_nbor,
     const __global int * dev_packed,
@@ -268,11 +297,27 @@ __kernel void k_lj_tip4p_newsite(const __global numtyp4 *restrict x_,
       iH2 = hneigh[i*4+1];
       iO  = i;
       numtyp qO; fetch(qO,iO,q_tex);
-      compute_newsite(iO,iH1,iH2, &m[iO], qO, alpha, x_);
+      if (iH1>=0 && iH2>=0) {
+      	compute_newsite(iO,iH1,iH2, &m[iO], qO, alpha, x_);
+      } else {
+        m[iO] = ix;
+        m[iO].w = qO;
+        hneigh[i*4] = iO;
+        hneigh[i*4+1] = iO;
+      }
     }
   }
 }
 
+
+/* ----------------------------------------------------------------------
+   Compute initial value of force, energy and virial for each local particle.
+   The values calculated on oxygens use the virtual charge position (m) and
+   they are stored in a separate  array (ansO) for further distribution 
+   in a separate kernel. For some hydrogens located on the boundary
+   of the local region, oxygens are non-local and the contribution 
+   of oxygen is calculated separately in this kernel for them .
+---------------------------------------------------------------------- */
 __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
     const __global numtyp4 *restrict lj1,
     const __global numtyp4 *restrict lj3,
@@ -331,8 +376,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
       iH1 = hneigh[i*4  ];
       iH2 = hneigh[i*4+1];
       x1 = m[iO];
-    }
-    if (itype == typeH) {
+    } else if (itype == typeH) {
       iO  = hneigh[i *4  ];
       iH1 = hneigh[iO*4  ];
       iH2 = hneigh[iO*4+1];
@@ -415,12 +459,12 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
             fO.x += delx * force_coul;
             fO.y += dely * force_coul;
             fO.z += delz * force_coul;
-            fO.w += 0;
+            //fO.w += 0;
           } else {
             f.x += delx * force_coul;
             f.y += dely * force_coul;
             f.z += delz * force_coul;
-            f.w += 0;
+            //f.w += 0;
           }
           if (EVFLAG && eflag) {
             e_coul += prefactor*(_erfc-factor_coul);
@@ -431,7 +475,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
             fd.y = dely*force_coul;
             fd.z = delz*force_coul;
             if (itype == typeO) {
-              numtyp cO = 1 - alpha, cH = 0.5*alpha;
+              numtyp cO = (numtyp)1.0 - alpha, cH = (numtyp)0.5*alpha;
               numtyp4 vdi, vdj;
               numtyp4 xH1; fetch4(xH1,iH1,pos_tex);
               numtyp4 xH2; fetch4(xH2,iH2,pos_tex);
@@ -449,15 +493,15 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
                 vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH;
                 //vdj.w = vdj.w;
               } else vdj = jx;
-              vO[0] += 0.5*(vdi.x - vdj.x)*fd.x;
-              vO[1] += 0.5*(vdi.y - vdj.y)*fd.y;
-              vO[2] += 0.5*(vdi.z - vdj.z)*fd.z;
-              vO[3] += 0.5*(vdi.x - vdj.x)*fd.y;
-              vO[4] += 0.5*(vdi.x - vdj.x)*fd.z;
-              vO[5] += 0.5*(vdi.y - vdj.y)*fd.z;
+              vO[0] += (numtyp)0.5*(vdi.x - vdj.x)*fd.x;
+              vO[1] += (numtyp)0.5*(vdi.y - vdj.y)*fd.y;
+              vO[2] += (numtyp)0.5*(vdi.z - vdj.z)*fd.z;
+              vO[3] += (numtyp)0.5*(vdi.x - vdj.x)*fd.y;
+              vO[4] += (numtyp)0.5*(vdi.x - vdj.x)*fd.z;
+              vO[5] += (numtyp)0.5*(vdi.y - vdj.y)*fd.z;
             } else {
               if (jtype == typeO) {
-                numtyp cO = 1 - alpha, cH = 0.5*alpha;
+                numtyp cO = (numtyp)1.0 - alpha, cH = (numtyp)0.5*alpha;
                 numtyp4 vdj;
                 numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex);
                 numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex);
@@ -505,7 +549,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
             prefactor *= qqrd2e*x1m.w/r;
             numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul);
 
-            numtyp cO = 1 - alpha, cH = 0.5*alpha;
+            numtyp cO = (numtyp)1 - alpha, cH = (numtyp)0.5*alpha;
             numtyp4 fd;
             fd.x = delx * force_coul * cH;
             fd.y = dely * force_coul * cH;
@@ -516,7 +560,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
             f.z += fd.z;
 
             if (EVFLAG && eflag) {
-              e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha;
+              e_coul += prefactor*(_erfc-factor_coul) * (numtyp)0.5 * alpha;
             }
             if (EVFLAG && vflag) {
               numtyp4 xH1; fetch4(xH1,iH1,pos_tex);
@@ -746,12 +790,12 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
             fO.x += delx * force_coul;
             fO.y += dely * force_coul;
             fO.z += delz * force_coul;
-            fO.w += 0;
+            //fO.w += 0;
           } else {
             f.x += delx * force_coul;
             f.y += dely * force_coul;
             f.z += delz * force_coul;
-            f.w += 0;
+            //f.w += 0;
           }
           if (EVFLAG && eflag) {
             e_coul += prefactor*(_erfc-factor_coul);
@@ -762,7 +806,7 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
             fd.y = dely*force_coul;
             fd.z = delz*force_coul;
             if (itype == typeO) {
-              numtyp cO = 1 - alpha, cH = 0.5*alpha;
+              numtyp cO = (numtyp)1.0 - alpha, cH = (numtyp)0.5*alpha;
               numtyp4 vdi, vdj;
               numtyp4 xH1; fetch4(xH1,iH1,pos_tex);
               numtyp4 xH2; fetch4(xH2,iH2,pos_tex);
@@ -780,15 +824,15 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
                 vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH;
                 //vdj.w = vdj.w;
               } else vdj = jx;
-              vO[0] += 0.5*(vdi.x - vdj.x)*fd.x;
-              vO[1] += 0.5*(vdi.y - vdj.y)*fd.y;
-              vO[2] += 0.5*(vdi.z - vdj.z)*fd.z;
-              vO[3] += 0.5*(vdi.x - vdj.x)*fd.y;
-              vO[4] += 0.5*(vdi.x - vdj.x)*fd.z;
-              vO[5] += 0.5*(vdi.y - vdj.y)*fd.z;
+              vO[0] += (numtyp)0.5*(vdi.x - vdj.x)*fd.x;
+              vO[1] += (numtyp)0.5*(vdi.y - vdj.y)*fd.y;
+              vO[2] += (numtyp)0.5*(vdi.z - vdj.z)*fd.z;
+              vO[3] += (numtyp)0.5*(vdi.x - vdj.x)*fd.y;
+              vO[4] += (numtyp)0.5*(vdi.x - vdj.x)*fd.z;
+              vO[5] += (numtyp)0.5*(vdi.y - vdj.y)*fd.z;
             } else {
               if (jtype == typeO) {
-                numtyp cO = 1 - alpha, cH = 0.5*alpha;
+                numtyp cO = (numtyp)1.0 - alpha, cH = (numtyp)0.5*alpha;
                 numtyp4 vdj;
                 numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex);
                 numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex);
@@ -836,7 +880,7 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
             prefactor *= qqrd2e*x1m.w/r;
             numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul);
 
-            numtyp cO = 1 - alpha, cH = 0.5*alpha;
+            numtyp cO = (numtyp)1.0 - alpha, cH = (numtyp)0.5*alpha;
             numtyp4 fd;
             fd.x = delx * force_coul * cH;
             fd.y = dely * force_coul * cH;
diff --git a/lib/gpu/lal_pre_cuda_hip.h b/lib/gpu/lal_pre_cuda_hip.h
index 47a005b998..92af47a4b7 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);                    \
   }
+  #elif  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/mdi/Install.py b/lib/mdi/Install.py
index 5452853b82..1ef6a515da 100644
--- a/lib/mdi/Install.py
+++ b/lib/mdi/Install.py
@@ -27,19 +27,17 @@ specify -m and optionally -e, order does not matter
 
 Examples:
 
-make lib-poems args="-m serial" # build POEMS lib with same settings as in the serial Makefile in src
-make lib-colvars args="-m mpi"  # build COLVARS lib with same settings as in the mpi Makefile in src
-make lib-meam args="-m ifort"   # build MEAM lib with custom Makefile.ifort (using Intel Fortran)
+make lib-mdi args="-m mpi" # build MDI lib with same settings as in the mpi Makefile in src
 """
 
 # settings
 
-version = "1.4.1"
+version = "1.4.11"
 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 = { \
-              '1.4.1' : 'f9505fccd4c79301a619f6452dad4ad9', \
+              '1.4.11' : '3791fe5081405c14aac07d4687f1cc58', \
               }
 
 # print error message or help
diff --git a/potentials/Bi.meam b/potentials/Bi.meam
new file mode 100644
index 0000000000..c76ad17b2a
--- /dev/null
+++ b/potentials/Bi.meam
@@ -0,0 +1,14 @@
+# DATE: 2022-05-11 UNITS: metal CONTRIBUTOR: Henan Zhou hz185@msstate.edu CITATION: Henan Zhou et al 2021 Modelling Simul. Mater. Sci. Eng. 29 065008
+# parameter file
+erose_form = 0
+augt1 = 0
+rc=5.5
+delr = 0.1
+zbl(1,1) = 0
+
+# params for like-elements
+nn2(1,1) = 1
+repuls(1,1)=0.0
+attrac(1,1)=0.0
+Cmin(1,1,1)=0.68
+Cmax(1,1,1)=1.70
diff --git a/potentials/library.meam b/potentials/library.meam
index e70825eaf5..0a0bbe0408 100644
--- a/potentials/library.meam
+++ b/potentials/library.meam
@@ -1,4 +1,4 @@
-# DATE: 2012-06-29 UNITS: metal DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992) 
+# DATE: 2012-06-29 UNITS: metal DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992)
 # meam data from vax files fcc,bcc,dia    11/4/92
 # elt        lat     z       ielement     atwt
 # alpha      b0      b1      b2           b3    alat    esub    asub
@@ -48,10 +48,10 @@
 1.0         3.57            1.60         3.70           1.0    0
 'Ni'        'fcc'   12.     28           58.71
 4.99        2.64    1.50    4.50         1.50  3.52    4.45    1.10
-1.0         1.692           4.987        3.683          1.0    1 
+1.0         1.692           4.987        3.683          1.0    1
 'Nix'        'fcc'   12.     28           58.71
 4.99        2.64    1.50    4.50         1.50  3.52    4.45    1.10
-1.0         0.00            0.000        3.683          1.0    1 
+1.0         0.00            0.000        3.683          1.0    1
 'Ni'        'fcc'   12.     28           58.71
 4.99        3.25    0.80    4            1.50  3.52    4.45    1.07
 1.0         -4.052          13.14        3.786		1.0    1
@@ -81,7 +81,7 @@
 1.0         1.50000         8.09942666   4.8           1.      0
 'Li'        'bcc'   8.      3            6.939
 2.97244804  1.425   1.00    1.00169907   1.00  3.509   1.65    0.87
-1.0         0.26395017      0.44431129   -0.2          1.      0 
+1.0         0.26395017      0.44431129   -0.2          1.      0
 'Na'        'bcc'   8.      11           22.9898
 3.64280541  2.313   1.00    1.00173951   1.00  4.291   1.13    0.9
 1.0         3.55398839      0.68807569   -0.2          1.      0
@@ -138,10 +138,10 @@
 1.0         15.             2.09         -6.00         2.5     1
 'C'         'dia'   4.      6            12.0111
 4.38        4.50    4.00    3.50         4.80  3.567   7.37    1.00
-1.0         10.5            1.54         -8.75         3.2     1 
+1.0         10.5            1.54         -8.75         3.2     1
 'C'         'dia'   4.      6            12.0111
-4.38        3.30    2.80    1.50         3.20  3.567   7.37    1.00 
-1.0         10.3            1.54         -8.80         2.5     1 
+4.38        3.30    2.80    1.50         3.20  3.567   7.37    1.00
+1.0         10.3            1.54         -8.80         2.5     1
 'C'         'dia'   4.      6            12.0111
 4.38        4.60    3.45    4.00         4.20  3.567   7.37    1.061
 1.0         15.0            1.74         -8.00         2.5     1
@@ -170,9 +170,13 @@
 2.96        2.96    3.0     2.0          3.0   0.74    2.235   36.4
 1.0         0.2             6.0         0.0           22.8     0
 'Vac'       'fcc'   12.     1            1.
-0           0       0.0     0            0.0   1E+08   0       1  
+0           0       0.0     0            0.0   1E+08   0       1
 0           0               0             0             1.     0
 'zz'        'zzz'   99.     1            1.
 0           0       0.0     0            0.0    0.     0.     0.
 0           0               0             0             1.     0
-                                 
+
+# Henan Zhou et al 2021 Modelling Simul. Mater. Sci. Eng. 29 065008
+'Bi'        'sc'     6       83           208.98
+6.55         6.17    2.7     4.8          2.6    3.27   2.16    1.14
+1            1.1             2.3          2.2            1     -5
diff --git a/python/examples/pizza/dump.py b/python/examples/pizza/dump.py
deleted file mode 100644
index 5c7fab33ae..0000000000
--- a/python/examples/pizza/dump.py
+++ /dev/null
@@ -1,1233 +0,0 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
-# 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.
-
-# for python3 compatibility
-
-from __future__ import print_function
-
-# dump tool
-
-oneline = "Read, write, manipulate dump files and particle attributes"
-
-docstr = """
-d = dump("dump.one")              read in one or more dump files
-d = dump("dump.1 dump.2.gz")	  can be gzipped
-d = dump("dump.*")		  wildcard expands to multiple files
-d = dump("dump.*",0)		  two args = store filenames, but don't read
-
-  incomplete and duplicate snapshots are deleted
-  if atoms have 5 or 8 columns, assign id,type,x,y,z (ix,iy,iz)
-  atoms will be unscaled if stored in files as scaled
-
-time = d.next()             	  read next snapshot from dump files
-
-  used with 2-argument constructor to allow reading snapshots one-at-a-time
-  snapshot will be skipped only if another snapshot has same time stamp
-  return time stamp of snapshot read
-  return -1 if no snapshots left or last snapshot is incomplete
-  no column name assignment or unscaling is performed
-
-d.map(1,"id",3,"x")               assign names to atom columns (1-N)
-
-  not needed if dump file is self-describing
-
-d.tselect.all()			  select all timesteps
-d.tselect.one(N)		  select only timestep N
-d.tselect.none()		  deselect all timesteps
-d.tselect.skip(M)		  select every Mth step
-d.tselect.test("$t >= 100 and $t < 10000")      select matching timesteps
-d.delete()	      	      	  delete non-selected timesteps
-
-  selecting a timestep also selects all atoms in the timestep
-  skip() and test() only select from currently selected timesteps
-  test() uses a Python Boolean expression with $t for timestep value
-    Python comparison syntax: == != < > <= >= and or
-
-d.aselect.all()	      	                      select all atoms in all steps
-d.aselect.all(N)      	                      select all atoms in one step
-d.aselect.test("$id > 100 and $type == 2")    select match atoms in all steps
-d.aselect.test("$id > 100 and $type == 2",N)  select matching atoms in one step
-
-  all() with no args selects atoms from currently selected timesteps
-  test() with one arg selects atoms from currently selected timesteps
-  test() sub-selects from currently selected atoms
-  test() uses a Python Boolean expression with $ for atom attributes
-    Python comparison syntax: == != < > <= >= and or
-    $name must end with a space
-
-d.write("file")	   	           write selected steps/atoms to dump file
-d.write("file",head,app)	   write selected steps/atoms to dump file
-d.scatter("tmp")		   write selected steps/atoms to multiple files
-
-  write() can be specified with 2 additional flags
-    headd = 0/1 for no/yes snapshot header, app = 0/1 for write vs append
-  scatter() files are given timestep suffix: e.g. tmp.0, tmp.100, etc
-
-d.scale() 	    	  	   scale x,y,z to 0-1 for all timesteps
-d.scale(100)			   scale atom coords for timestep N
-d.unscale()			   unscale x,y,z to box size to all timesteps
-d.unscale(1000)			   unscale atom coords for timestep N
-d.wrap()			   wrap x,y,z into periodic box via ix,iy,iz
-d.unwrap()			   unwrap x,y,z out of box via ix,iy,iz
-d.owrap("other")		   wrap x,y,z to same image as another atom
-d.sort()              	  	   sort atoms by atom ID in all selected steps
-d.sort("x")            	  	   sort atoms by column value in all steps
-d.sort(1000)			   sort atoms in timestep N
-
-  scale(), unscale(), wrap(), unwrap(), owrap() operate on all steps and atoms
-  wrap(), unwrap(), owrap() require ix,iy,iz be defined
-  owrap() requires a column be defined which contains an atom ID
-    name of that column is the argument to owrap()
-    x,y,z for each atom is wrapped to same image as the associated atom ID
-    useful for wrapping all molecule's atoms the same so it is contiguous
-
-m1,m2 = d.minmax("type")               find min/max values for a column
-d.set("$ke = $vx * $vx + $vy * $vy")   set a column to a computed value
-d.setv("type",vector)                  set a column to a vector of values
-d.spread("ke",N,"color")	       2nd col = N ints spread over 1st col
-d.clone(1000,"color")	       	       clone timestep N values to other steps
-
-  minmax() operates on selected timesteps and atoms
-  set() operates on selected timesteps and atoms
-    left hand side column is created if necessary
-    left-hand side column is unset or unchanged for non-selected atoms
-    equation is in Python syntax
-    use $ for column names, $name must end with a space
-  setv() operates on selected timesteps and atoms
-    if column label does not exist, column is created
-    values in vector are assigned sequentially to atoms, so may want to sort()
-    length of vector must match # of selected atoms
-  spread() operates on selected timesteps and atoms
-    min and max are found for 1st specified column across all selected atoms
-    atom's value is linear mapping (1-N) between min and max
-    that is stored in 2nd column (created if needed)
-    useful for creating a color map
-  clone() operates on selected timesteps and atoms
-    values at every timestep are set to value at timestep N for that atom ID
-    useful for propagating a color map
-
-t = d.time()  	     	       	   return vector of selected timestep values
-fx,fy,... = d.atom(100,"fx","fy",...)   return vector(s) for atom ID N
-fx,fy,... = d.vecs(1000,"fx","fy",...)  return vector(s) for timestep N
-
-  atom() returns vectors with one value for each selected timestep
-  vecs() returns vectors with one value for each selected atom in the timestep
-
-index,time,flag = d.iterator(0/1)          loop over dump snapshots
-time,box,atoms,bonds,tris = d.viz(index)   return list of viz objects
-d.atype = "color"                          set column returned as "type" by viz
-d.extra("dump.bond")	    		   read bond list from dump file
-d.extra(data)				   extract bond/tri/line list from data
-
-  iterator() loops over selected timesteps
-  iterator() called with arg = 0 first time, with arg = 1 on subsequent calls
-    index = index within dump object (0 to # of snapshots)
-    time = timestep value
-    flag = -1 when iteration is done, 1 otherwise
-  viz() returns info for selected atoms for specified timestep index
-    time = timestep value
-    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
-      if bonds() was used to define bonds, else empty list
-    tris = id,type,x1,y1,z1,x2,y2,z2,x3,y3,z3,nx,ny,nz for each tri as 2d array
-      if extra() was used to define tris, else empty list
-    lines = id,type,x1,y1,z1,x2,y2,z2 for each line as 2d array
-      if extra() was used to define lines, else empty list
-  atype is column name viz() will return as atom type (def = "type")
-  extra() stores list of bonds/tris/lines to return each time viz() is called
-"""
-
-# History
-#   8/05, Steve Plimpton (SNL): original version
-#   12/09, David Hart (SNL): allow use of NumPy or Numeric
-#   03/17, Richard Berger (Temple U): improve Python 3 compatibility,
-#                                     simplify read_snapshot by using reshape
-
-# ToDo list
-#   try to optimize this line in read_snap: words += f.readline().split()
-#   allow $name in aselect.test() and set() to end with non-space
-#   should next() snapshot be auto-unscaled ?
-
-# Variables
-#   flist = list of dump file names
-#   increment = 1 if reading snapshots one-at-a-time
-#   nextfile = which file to read from via next()
-#   eof = ptr into current file for where to read via next()
-#   nsnaps = # of snapshots
-#   nselect = # of selected snapshots
-#   snaps = list of snapshots
-#   names = dictionary of column names:
-#     key = "id", value = column # (0 to M-1)
-#   tselect = class for time selection
-#   aselect = class for atom selection
-#   atype = name of vector used as atom type by viz extract
-#   bondflag = 0 if no bonds, 1 if they are defined statically
-#   bondlist = static list of bonds to viz() return for all snapshots
-#     only a list of atom pairs, coords have to be created for each snapshot
-#   triflag = 0 if no tris, 1 if they are defined statically, 2 if dynamic
-#   trilist = static list of tris to return via viz() for all snapshots
-#   lineflag = 0 if no lines, 1 if they are defined statically
-#   linelist = static list of lines to return via viz() for all snapshots
-#   Snap = one snapshot
-#     time = time stamp
-#     tselect = 0/1 if this snapshot selected
-#     natoms = # of atoms
-#     nselect = # of selected atoms in this snapshot
-#     aselect[i] = 0/1 for each atom
-#     xlo,xhi,ylo,yhi,zlo,zhi = box bounds (float)
-#     atoms[i][j] = 2d array of floats, i = 0 to natoms-1, j = 0 to ncols-1
-
-# Imports and external programs
-
-import sys, re, glob, types
-from os import popen
-from math import *             # any function could be used by set()
-
-try:
-    import numpy as np
-    oldnumeric = False
-except:
-    import Numeric as np
-    oldnumeric = True
-
-try: from DEFAULTS import PIZZA_GUNZIP
-except: PIZZA_GUNZIP = "gunzip"
-
-# Class definition
-
-class dump:
-
-  # --------------------------------------------------------------------
-
-  def __init__(self,*list):
-    self.snaps = []
-    self.nsnaps = self.nselect = 0
-    self.names = {}
-    self.tselect = tselect(self)
-    self.aselect = aselect(self)
-    self.atype = "type"
-    self.bondflag = 0
-    self.bondlist = []
-    self.triflag = 0
-    self.trilist = []
-    self.triobj = 0
-    self.lineflag = 0
-    self.linelist = []
-
-    # flist = list of all dump file names
-
-    words = list[0].split()
-    self.flist = []
-    for word in words: self.flist += glob.glob(word)
-    if len(self.flist) == 0 and len(list) == 1:
-      raise Exception("no dump file specified")
-
-    if len(list) == 1:
-      self.increment = 0
-      self.read_all()
-    else:
-      self.increment = 1
-      self.nextfile = 0
-      self.eof = 0
-
-  # --------------------------------------------------------------------
-
-  def read_all(self):
-
-    # read all snapshots from each file
-    # test for gzipped files
-
-    for file in self.flist:
-      if file[-3:] == ".gz":
-        f = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r')
-      else: f = open(file)
-
-      snap = self.read_snapshot(f)
-      while snap:
-        self.snaps.append(snap)
-        print(snap.time,end='')
-        sys.stdout.flush()
-        snap = self.read_snapshot(f)
-
-      f.close()
-    print()
-
-    # sort entries by timestep, cull duplicates
-
-    self.snaps.sort(self.compare_time)
-    self.cull()
-    self.nsnaps = len(self.snaps)
-    print("read %d snapshots" % self.nsnaps)
-
-    # select all timesteps and atoms
-
-    self.tselect.all()
-
-    # set default names for atom columns if file wasn't self-describing
-
-    if len(self.snaps) == 0:
-      print("no column assignments made")
-    elif len(self.names):
-      print("assigned columns:",self.names2str())
-    elif self.snaps[0].atoms is None:
-      print("no column assignments made")
-    elif len(self.snaps[0].atoms[0]) == 5:
-      self.map(1,"id",2,"type",3,"x",4,"y",5,"z")
-      print("assigned columns:",self.names2str())
-    elif len(self.snaps[0].atoms[0]) == 8:
-      self.map(1,"id",2,"type",3,"x",4,"y",5,"z",6,"ix",7,"iy",8,"iz")
-      print("assigned columns:",self.names2str())
-    else:
-      print("no column assignments made")
-
-    # if snapshots are scaled, unscale them
-
-    if (not self.names.has_key("x")) or \
-       (not self.names.has_key("y")) or \
-       (not self.names.has_key("z")):
-      print("no unscaling could be performed")
-    elif self.nsnaps > 0:
-      if self.scaled(self.nsnaps-1): self.unscale()
-      else: print("dump is already unscaled")
-
-  # --------------------------------------------------------------------
-  # read next snapshot from list of files
-
-  def next(self):
-
-    if not self.increment: raise Exception("cannot read incrementally")
-
-    # read next snapshot in current file using eof as pointer
-    # if fail, try next file
-    # if new snapshot time stamp already exists, read next snapshot
-
-    while 1:
-      f = open(self.flist[self.nextfile],'rb')
-      f.seek(self.eof)
-      snap = self.read_snapshot(f)
-      if not snap:
-        self.nextfile += 1
-        if self.nextfile == len(self.flist): return -1
-        f.close()
-        self.eof = 0
-        continue
-      self.eof = f.tell()
-      f.close()
-      try:
-        self.findtime(snap.time)
-        continue
-      except: break
-
-    # select the new snapshot with all its atoms
-
-    self.snaps.append(snap)
-    snap = self.snaps[self.nsnaps]
-    snap.tselect = 1
-    snap.nselect = snap.natoms
-    for i in range(snap.natoms): snap.aselect[i] = 1
-    self.nsnaps += 1
-    self.nselect += 1
-
-    return snap.time
-
-  # --------------------------------------------------------------------
-  # read a single snapshot from file f
-  # return snapshot or 0 if failed
-  # assign column names if not already done and file is self-describing
-  # convert xs,xu to x
-
-  def read_snapshot(self,f):
-    try:
-      snap = Snap()
-      item = f.readline()
-      snap.time = int(f.readline().decode().split()[0])    # just grab 1st field
-      item = f.readline()
-      snap.natoms = int(f.readline().decode())
-
-      snap.aselect = np.zeros(snap.natoms)
-
-      item = f.readline().decode()
-      words = f.readline().split()
-      snap.xlo,snap.xhi = float(words[0]),float(words[1])
-      words = f.readline().split()
-      snap.ylo,snap.yhi = float(words[0]),float(words[1])
-      words = f.readline().split()
-      snap.zlo,snap.zhi = float(words[0]),float(words[1])
-
-      item = f.readline().decode()
-      if len(self.names) == 0:
-        words = item.split()[2:]
-        if len(words):
-          for i in range(len(words)):
-            if words[i] == "xs" or words[i] == "xu":
-              self.names["x"] = i
-            elif words[i] == "ys" or words[i] == "yu":
-              self.names["y"] = i
-            elif words[i] == "zs" or words[i] == "zu":
-              self.names["z"] = i
-            else: self.names[words[i]] = i
-
-      if snap.natoms:
-        words = f.readline().decode().split()
-        ncol = len(words)
-        for i in range(1,snap.natoms):
-          words += f.readline().decode().split()
-        floats = map(float,words)
-        if oldnumeric:
-          atom_data = np.array(list(floats),np.Float)
-        else:
-          atom_data = np.array(list(floats),np.float)
-
-        snap.atoms = atom_data.reshape((snap.natoms, ncol))
-      else:
-        snap.atoms = None
-      return snap
-    except:
-      return None
-
-  # --------------------------------------------------------------------
-  # decide if snapshot i is scaled/unscaled from coords of first and last atom
-
-  def scaled(self,i):
-    ix = self.names["x"]
-    iy = self.names["y"]
-    iz = self.names["z"]
-    natoms = self.snaps[i].natoms
-    if natoms == 0: return 0
-    x1 = self.snaps[i].atoms[0][ix]
-    y1 = self.snaps[i].atoms[0][iy]
-    z1 = self.snaps[i].atoms[0][iz]
-    x2 = self.snaps[i].atoms[natoms-1][ix]
-    y2 = self.snaps[i].atoms[natoms-1][iy]
-    z2 = self.snaps[i].atoms[natoms-1][iz]
-    if x1 >= -0.1 and x1 <= 1.1 and y1 >= -0.1 and y1 <= 1.1 and \
-       z1 >= -0.1 and z1 <= 1.1 and x2 >= -0.1 and x2 <= 1.1 and \
-       y2 >= -0.1 and y2 <= 1.1 and z2 >= -0.1 and z2 <= 1.1:
-      return 1
-    else: return 0
-
-  # --------------------------------------------------------------------
-  # map atom column names
-
-  def map(self,*pairs):
-    if len(pairs) % 2 != 0:
-      raise Exception("dump map() requires pairs of mappings")
-    for i in range(0,len(pairs),2):
-      j = i + 1
-      self.names[pairs[j]] = pairs[i]-1
-
-  # delete unselected snapshots
-
-  # --------------------------------------------------------------------
-
-  def delete(self):
-    ndel = i = 0
-    while i < self.nsnaps:
-      if not self.snaps[i].tselect:
-        del self.snaps[i]
-        self.nsnaps -= 1
-        ndel += 1
-      else: i += 1
-    print("%d snapshots deleted" % ndel)
-    print("%d snapshots remaining" % self.nsnaps)
-
-  # --------------------------------------------------------------------
-  # scale coords to 0-1 for all snapshots or just one
-
-  def scale(self,*list):
-    if len(list) == 0:
-      print("Scaling dump ...")
-      x = self.names["x"]
-      y = self.names["y"]
-      z = self.names["z"]
-      for snap in self.snaps: self.scale_one(snap,x,y,z)
-    else:
-      i = self.findtime(list[0])
-      x = self.names["x"]
-      y = self.names["y"]
-      z = self.names["z"]
-      self.scale_one(self.snaps[i],x,y,z)
-
-  # --------------------------------------------------------------------
-
-  def scale_one(self,snap,x,y,z):
-    xprdinv = 1.0 / (snap.xhi - snap.xlo)
-    yprdinv = 1.0 / (snap.yhi - snap.ylo)
-    zprdinv = 1.0 / (snap.zhi - snap.zlo)
-    atoms = snap.atoms
-    atoms[:,x] = (atoms[:,x] - snap.xlo) * xprdinv
-    atoms[:,y] = (atoms[:,y] - snap.ylo) * yprdinv
-    atoms[:,z] = (atoms[:,z] - snap.zlo) * zprdinv
-
-  # --------------------------------------------------------------------
-  # unscale coords from 0-1 to box size for all snapshots or just one
-
-  def unscale(self,*list):
-    if len(list) == 0:
-      print("Unscaling dump ...")
-      x = self.names["x"]
-      y = self.names["y"]
-      z = self.names["z"]
-      for snap in self.snaps: self.unscale_one(snap,x,y,z)
-    else:
-      i = self.findtime(list[0])
-      x = self.names["x"]
-      y = self.names["y"]
-      z = self.names["z"]
-      self.unscale_one(self.snaps[i],x,y,z)
-
-  # --------------------------------------------------------------------
-
-  def unscale_one(self,snap,x,y,z):
-    xprd = snap.xhi - snap.xlo
-    yprd = snap.yhi - snap.ylo
-    zprd = snap.zhi - snap.zlo
-    atoms = snap.atoms
-    atoms[:,x] = snap.xlo + atoms[:,x]*xprd
-    atoms[:,y] = snap.ylo + atoms[:,y]*yprd
-    atoms[:,z] = snap.zlo + atoms[:,z]*zprd
-
-  # --------------------------------------------------------------------
-  # wrap coords from outside box to inside
-
-  def wrap(self):
-    print("Wrapping dump ...")
-
-    x = self.names["x"]
-    y = self.names["y"]
-    z = self.names["z"]
-    ix = self.names["ix"]
-    iy = self.names["iy"]
-    iz = self.names["iz"]
-
-    for snap in self.snaps:
-      xprd = snap.xhi - snap.xlo
-      yprd = snap.yhi - snap.ylo
-      zprd = snap.zhi - snap.zlo
-      atoms = snap.atoms
-      atoms[:,x] -= atoms[:,ix]*xprd
-      atoms[:,y] -= atoms[:,iy]*yprd
-      atoms[:,z] -= atoms[:,iz]*zprd
-
-  # --------------------------------------------------------------------
-  # unwrap coords from inside box to outside
-
-  def unwrap(self):
-    print("Unwrapping dump ...")
-
-    x = self.names["x"]
-    y = self.names["y"]
-    z = self.names["z"]
-    ix = self.names["ix"]
-    iy = self.names["iy"]
-    iz = self.names["iz"]
-
-    for snap in self.snaps:
-      xprd = snap.xhi - snap.xlo
-      yprd = snap.yhi - snap.ylo
-      zprd = snap.zhi - snap.zlo
-      atoms = snap.atoms
-      atoms[:,x] += atoms[:,ix]*xprd
-      atoms[:,y] += atoms[:,iy]*yprd
-      atoms[:,z] += atoms[:,iz]*zprd
-
-  # --------------------------------------------------------------------
-  # wrap coords to same image as atom ID stored in "other" column
-
-  def owrap(self,other):
-    print("Wrapping to other ...")
-
-    id = self.names["id"]
-    x = self.names["x"]
-    y = self.names["y"]
-    z = self.names["z"]
-    ix = self.names["ix"]
-    iy = self.names["iy"]
-    iz = self.names["iz"]
-    iother = self.names[other]
-
-    for snap in self.snaps:
-      xprd = snap.xhi - snap.xlo
-      yprd = snap.yhi - snap.ylo
-      zprd = snap.zhi - snap.zlo
-      atoms = snap.atoms
-      ids = {}
-      for i in range(snap.natoms):
-        ids[atoms[i][id]] = i
-      for i in range(snap.natoms):
-        j = ids[atoms[i][iother]]
-        atoms[i][x] += (atoms[i][ix]-atoms[j][ix])*xprd
-        atoms[i][y] += (atoms[i][iy]-atoms[j][iy])*yprd
-        atoms[i][z] += (atoms[i][iz]-atoms[j][iz])*zprd
-
-  # --------------------------------------------------------------------
-  # convert column names assignment to a string, in column order
-
-  def names2str(self):
-    ncol = len(self.snaps[0].atoms[0])
-    pairs = self.names.items()
-    values = self.names.values()
-    str = ""
-    for i in range(ncol):
-      if i in values: str += pairs[values.index(i)][0] + ' '
-    return str
-
-  # --------------------------------------------------------------------
-  # sort atoms by atom ID in all selected timesteps by default
-  # if arg = string, sort all steps by that column
-  # if arg = numeric, sort atoms in single step
-
-  def sort(self,*list):
-    if len(list) == 0:
-      print("Sorting selected snapshots ...")
-      id = self.names["id"]
-      for snap in self.snaps:
-        if snap.tselect: self.sort_one(snap,id)
-    elif type(list[0]) is types.StringType:
-      print("Sorting selected snapshots by %s ..." % list[0])
-      id = self.names[list[0]]
-      for snap in self.snaps:
-        if snap.tselect: self.sort_one(snap,id)
-    else:
-      i = self.findtime(list[0])
-      id = self.names["id"]
-      self.sort_one(self.snaps[i],id)
-
-  # --------------------------------------------------------------------
-  # sort a single snapshot by ID column
-
-  def sort_one(self,snap,id):
-    atoms = snap.atoms
-    ids = atoms[:,id]
-    ordering = np.argsort(ids)
-    for i in range(len(atoms[0])):
-      atoms[:,i] = np.take(atoms[:,i],ordering)
-
-  # --------------------------------------------------------------------
-  # write a single dump file from current selection
-
-  def write(self,file,header=1,append=0):
-    if len(self.snaps): namestr = self.names2str()
-    if not append: f = open(file,"w")
-    else: f = open(file,"a")
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      print(snap.time,end='')
-      sys.stdout.flush()
-
-      if header:
-        print("ITEM: TIMESTEP",file=f)
-        print(snap.time,file=f)
-        print("ITEM: NUMBER OF ATOMS",file=f)
-        print(snap.nselect,file=f)
-        print("ITEM: BOX BOUNDS",file=f)
-        print(snap.xlo,snap.xhi,file=f)
-        print(snap.ylo,snap.yhi,file=f)
-        print(snap.zlo,snap.zhi,file=f)
-        print("ITEM: ATOMS",namestr,file=f)
-
-      atoms = snap.atoms
-      nvalues = len(atoms[0])
-      for i in range(snap.natoms):
-        if not snap.aselect[i]: continue
-        line = ""
-        for j in range(nvalues):
-          if (j < 2):
-            line += str(int(atoms[i][j])) + " "
-          else:
-            line += str(atoms[i][j]) + " "
-        print(line,file=f)
-    f.close()
-    print("\n%d snapshots" % self.nselect)
-
-  # --------------------------------------------------------------------
-  # write one dump file per snapshot from current selection
-
-  def scatter(self,root):
-    if len(self.snaps): namestr = self.names2str()
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      print(snap.time,end='')
-      sys.stdout.flush()
-
-      file = root + "." + str(snap.time)
-      f = open(file,"w")
-      print("ITEM: TIMESTEP",file=f)
-      print(snap.time,file=f)
-      print("ITEM: NUMBER OF ATOMS",file=f)
-      print(snap.nselect,file=f)
-      print("ITEM: BOX BOUNDS",file=f)
-      print(snap.xlo,snap.xhi,file=f)
-      print(snap.ylo,snap.yhi,file=f)
-      print(snap.zlo,snap.zhi,file=f)
-      print("ITEM: ATOMS",namestr,file=f)
-
-      atoms = snap.atoms
-      nvalues = len(atoms[0])
-      for i in range(snap.natoms):
-        if not snap.aselect[i]: continue
-        line = ""
-        for j in range(nvalues):
-          if (j < 2):
-            line += str(int(atoms[i][j])) + " "
-          else:
-            line += str(atoms[i][j]) + " "
-        print(line,file=f)
-      f.close()
-    print("\n%d snapshots" % self.nselect)
-
-  # --------------------------------------------------------------------
-  # find min/max across all selected snapshots/atoms for a particular column
-
-  def minmax(self,colname):
-    icol = self.names[colname]
-    min = 1.0e20
-    max = -min
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      atoms = snap.atoms
-      for i in range(snap.natoms):
-        if not snap.aselect[i]: continue
-        if atoms[i][icol] < min: min = atoms[i][icol]
-        if atoms[i][icol] > max: max = atoms[i][icol]
-    return (min,max)
-
-  # --------------------------------------------------------------------
-  # set a column value via an equation for all selected snapshots
-
-  def set(self,eq):
-    print("Setting ...")
-    pattern = "\$\w*"
-    list = re.findall(pattern,eq)
-
-    lhs = list[0][1:]
-    if not self.names.has_key(lhs):
-      self.newcolumn(lhs)
-
-    for item in list:
-      name = item[1:]
-      column = self.names[name]
-      insert = "snap.atoms[i][%d]" % (column)
-      eq = eq.replace(item,insert)
-    ceq = compile(eq,'','single')
-
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      for i in range(snap.natoms):
-        if snap.aselect[i]: exec(ceq)
-
-  # --------------------------------------------------------------------
-  # set a column value via an input vec for all selected snapshots/atoms
-
-  def setv(self,colname,vec):
-    print("Setting ...")
-    if not self.names.has_key(colname):
-      self.newcolumn(colname)
-    icol = self.names[colname]
-
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      if snap.nselect != len(vec):
-        raise Exception("vec length does not match # of selected atoms")
-      atoms = snap.atoms
-      m = 0
-      for i in range(snap.natoms):
-        if snap.aselect[i]:
-          atoms[i][icol] = vec[m]
-          m += 1
-
-  # --------------------------------------------------------------------
-  # clone value in col across selected timesteps for atoms with same ID
-
-  def clone(self,nstep,col):
-    istep = self.findtime(nstep)
-    icol = self.names[col]
-    id = self.names["id"]
-    ids = {}
-    for i in range(self.snaps[istep].natoms):
-      ids[self.snaps[istep].atoms[i][id]] = i
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      atoms = snap.atoms
-      for i in range(snap.natoms):
-        if not snap.aselect[i]: continue
-        j = ids[atoms[i][id]]
-        atoms[i][icol] = self.snaps[istep].atoms[j][icol]
-
-  # --------------------------------------------------------------------
-  # values in old column are spread as ints from 1-N and assigned to new column
-
-  def spread(self,old,n,new):
-    iold = self.names[old]
-    if not self.names.has_key(new): self.newcolumn(new)
-    inew = self.names[new]
-
-    min,max = self.minmax(old)
-    print("min/max = ",min,max)
-
-    gap = max - min
-    invdelta = n/gap
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      atoms = snap.atoms
-      for i in range(snap.natoms):
-        if not snap.aselect[i]: continue
-        ivalue = int((atoms[i][iold] - min) * invdelta) + 1
-        if ivalue > n: ivalue = n
-        if ivalue < 1: ivalue = 1
-        atoms[i][inew] = ivalue
-
-  # --------------------------------------------------------------------
-  # return vector of selected snapshot time stamps
-
-  def time(self):
-    vec = self.nselect * [0]
-    i = 0
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      vec[i] = snap.time
-      i += 1
-    return vec
-
-  # --------------------------------------------------------------------
-  # extract vector(s) of values for atom ID n at each selected timestep
-
-  def atom(self,n,*list):
-    if len(list) == 0:
-      raise Exception("no columns specified")
-    columns = []
-    values = []
-    for name in list:
-      columns.append(self.names[name])
-      values.append(self.nselect * [0])
-    ncol = len(columns)
-
-    id = self.names["id"]
-    m = 0
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      atoms = snap.atoms
-      for i in range(snap.natoms):
-        if atoms[i][id] == n: break
-      if atoms[i][id] != n:
-        raise Exception("could not find atom ID in snapshot")
-      for j in range(ncol):
-        values[j][m] = atoms[i][columns[j]]
-      m += 1
-
-    if len(list) == 1: return values[0]
-    else: return values
-
-  # --------------------------------------------------------------------
-  # extract vector(s) of values for selected atoms at chosen timestep
-
-  def vecs(self,n,*list):
-    snap = self.snaps[self.findtime(n)]
-
-    if len(list) == 0:
-      raise Exception("no columns specified")
-    columns = []
-    values = []
-    for name in list:
-      columns.append(self.names[name])
-      values.append(snap.nselect * [0])
-    ncol = len(columns)
-
-    m = 0
-    for i in range(snap.natoms):
-      if not snap.aselect[i]: continue
-      for j in range(ncol):
-        values[j][m] = snap.atoms[i][columns[j]]
-      m += 1
-
-    if len(list) == 1: return values[0]
-    else: return values
-
-  # --------------------------------------------------------------------
-  # add a new column to every snapshot and set value to 0
-  # set the name of the column to str
-
-  def newcolumn(self,str):
-    ncol = len(self.snaps[0].atoms[0])
-    self.map(ncol+1,str)
-    for snap in self.snaps:
-      atoms = snap.atoms
-      if oldnumeric: newatoms = np.zeros((snap.natoms,ncol+1),np.Float)
-      else: newatoms = np.zeros((snap.natoms,ncol+1),np.float)
-      newatoms[:,0:ncol] = snap.atoms
-      snap.atoms = newatoms
-
-  # --------------------------------------------------------------------
-  # sort snapshots on time stamp
-
-  def compare_time(self,a,b):
-    if a.time < b.time:
-      return -1
-    elif a.time > b.time:
-      return 1
-    else:
-      return 0
-
-  # --------------------------------------------------------------------
-  # delete successive snapshots with duplicate time stamp
-
-  def cull(self):
-    i = 1
-    while i < len(self.snaps):
-      if self.snaps[i].time == self.snaps[i-1].time:
-        del self.snaps[i]
-      else:
-        i += 1
-
-  # --------------------------------------------------------------------
-  # iterate over selected snapshots
-
-  def iterator(self,flag):
-    start = 0
-    if flag: start = self.iterate + 1
-    for i in range(start,self.nsnaps):
-      if self.snaps[i].tselect:
-        self.iterate = i
-        return i,self.snaps[i].time,1
-    return 0,0,-1
-
-  # --------------------------------------------------------------------
-  # return list of atoms to viz for snapshot isnap
-  # augment with bonds, tris, lines if extra() was invoked
-
-  def viz(self,isnap):
-    snap = self.snaps[isnap]
-
-    time = snap.time
-    box = [snap.xlo,snap.ylo,snap.zlo,snap.xhi,snap.yhi,snap.zhi]
-    id = self.names["id"]
-    type = self.names[self.atype]
-    x = self.names["x"]
-    y = self.names["y"]
-    z = self.names["z"]
-
-    # create atom list needed by viz from id,type,x,y,z
-    # need Numeric/Numpy mode here
-
-    atoms = []
-    for i in range(snap.natoms):
-      if not snap.aselect[i]: continue
-      atom = snap.atoms[i]
-      atoms.append([atom[id],atom[type],atom[x],atom[y],atom[z]])
-
-    # create list of current bond coords from static bondlist
-    # alist = dictionary of atom IDs for atoms list
-    # lookup bond atom IDs in alist and grab their coords
-    # try is used since some atoms may be unselected
-    #   any bond with unselected atom is not returned to viz caller
-    # need Numeric/Numpy mode here
-
-    bonds = []
-    if self.bondflag:
-      alist = {}
-      for i in range(len(atoms)): alist[int(atoms[i][0])] = i
-      for bond in self.bondlist:
-        try:
-          i = alist[bond[2]]
-          j = alist[bond[3]]
-          atom1 = atoms[i]
-          atom2 = atoms[j]
-          bonds.append([bond[0],bond[1],atom1[2],atom1[3],atom1[4],
-                        atom2[2],atom2[3],atom2[4],atom1[1],atom2[1]])
-        except: continue
-
-    tris = []
-    if self.triflag:
-      if self.triflag == 1: tris = self.trilist
-      elif self.triflag == 2:
-        timetmp,boxtmp,atomstmp,bondstmp, \
-        tris,linestmp = self.triobj.viz(time,1)
-
-    lines = []
-    if self.lineflag: lines = self.linelist
-
-    return time,box,atoms,bonds,tris,lines
-
-  # --------------------------------------------------------------------
-
-  def findtime(self,n):
-    for i, snap in enumerate(self.snaps):
-      if snap.time == n: return i
-    raise Exception("no step %d exists" % n)
-
-  # --------------------------------------------------------------------
-  # return maximum box size across all selected snapshots
-
-  def maxbox(self):
-    xlo = ylo = zlo = None
-    xhi = yhi = zhi = None
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      if xlo is None or snap.xlo < xlo: xlo = snap.xlo
-      if xhi is None or snap.xhi > xhi: xhi = snap.xhi
-      if ylo is None or snap.ylo < ylo: ylo = snap.ylo
-      if yhi is None or snap.yhi > yhi: yhi = snap.yhi
-      if zlo is None or snap.zlo < zlo: zlo = snap.zlo
-      if zhi is None or snap.zhi > zhi: zhi = snap.zhi
-    return [xlo,ylo,zlo,xhi,yhi,zhi]
-
-  # --------------------------------------------------------------------
-  # return maximum atom type across all selected snapshots and atoms
-
-  def maxtype(self):
-    icol = self.names["type"]
-    max = 0
-    for snap in self.snaps:
-      if not snap.tselect: continue
-      atoms = snap.atoms
-      for i in range(snap.natoms):
-        if not snap.aselect[i]: continue
-        if atoms[i][icol] > max: max = atoms[i][icol]
-    return int(max)
-
-  # --------------------------------------------------------------------
-  # grab bonds/tris/lines from another object
-
-  def extra(self,arg):
-
-    # read bonds from bond dump file
-
-    if type(arg) is types.StringType:
-      try:
-        f = open(arg,'r')
-
-        item = f.readline()
-        time = int(f.readline())
-        item = f.readline()
-        nbonds = int(f.readline())
-        item = f.readline()
-        if not re.search("BONDS",item):
-          raise Exception("could not read bonds from dump file")
-
-        words = f.readline().split()
-        ncol = len(words)
-        for i in range(1,nbonds):
-          words += f.readline().split()
-        f.close()
-
-        # convert values to int and absolute value since can be negative types
-
-        if oldnumeric: bondlist = np.zeros((nbonds,4),np.Int)
-        else: bondlist = np.zeros((nbonds,4),np.int)
-        ints = [abs(int(value)) for value in words]
-        start = 0
-        stop = 4
-        for i in range(nbonds):
-          bondlist[i] = ints[start:stop]
-          start += ncol
-          stop += ncol
-        if bondlist:
-          self.bondflag = 1
-          self.bondlist = bondlist
-      except:
-        raise Exception("could not read from bond dump file")
-
-    # request bonds from data object
-
-    elif type(arg) is types.InstanceType and ".data" in str(arg.__class__):
-      try:
-        bondlist = []
-        bondlines = arg.sections["Bonds"]
-        for line in bondlines:
-          words = line.split()
-          bondlist.append([int(words[0]),int(words[1]),
-                           int(words[2]),int(words[3])])
-        if bondlist:
-          self.bondflag = 1
-          self.bondlist = bondlist
-      except:
-        raise Exception("could not extract bonds from data object")
-
-    # request tris/lines from cdata object
-
-    elif type(arg) is types.InstanceType and ".cdata" in str(arg.__class__):
-      try:
-        tmp,tmp,tmp,tmp,tris,lines = arg.viz(0)
-        if tris:
-          self.triflag = 1
-          self.trilist = tris
-        if lines:
-          self.lineflag = 1
-          self.linelist = lines
-      except:
-        raise Exception("could not extract tris/lines from cdata object")
-
-    # request tris from mdump object
-
-    elif type(arg) is types.InstanceType and ".mdump" in str(arg.__class__):
-      try:
-        self.triflag = 2
-        self.triobj = arg
-      except:
-        raise Exception("could not extract tris from mdump object")
-
-    else:
-      raise Exception("unrecognized argument to dump.extra()")
-
-  # --------------------------------------------------------------------
-
-  def compare_atom(self,a,b):
-    if a[0] < b[0]:
-      return -1
-    elif a[0] > b[0]:
-      return 1
-    else:
-      return 0
-
-# --------------------------------------------------------------------
-# one snapshot
-
-class Snap:
-  pass
-
-# --------------------------------------------------------------------
-# time selection class
-
-class tselect:
-
-  def __init__(self,data):
-    self.data = data
-
-  # --------------------------------------------------------------------
-
-  def all(self):
-    data = self.data
-    for snap in data.snaps:
-      snap.tselect = 1
-    data.nselect = len(data.snaps)
-    data.aselect.all()
-    print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
-
-  # --------------------------------------------------------------------
-
-  def one(self,n):
-    data = self.data
-    for snap in data.snaps:
-      snap.tselect = 0
-    i = data.findtime(n)
-    data.snaps[i].tselect = 1
-    data.nselect = 1
-    data.aselect.all()
-    print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
-
-  # --------------------------------------------------------------------
-
-  def none(self):
-    data = self.data
-    for snap in data.snaps:
-      snap.tselect = 0
-    data.nselect = 0
-    print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
-
-  # --------------------------------------------------------------------
-
-  def skip(self,n):
-    data = self.data
-    count = n-1
-    for snap in data.snaps:
-      if not snap.tselect: continue
-      count += 1
-      if count == n:
-        count = 0
-        continue
-      snap.tselect = 0
-      data.nselect -= 1
-    data.aselect.all()
-    print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
-
-  # --------------------------------------------------------------------
-
-  def test(self,teststr):
-    data = self.data
-    snaps = data.snaps
-    cmd = "flag = " + teststr.replace("$t","snaps[i].time")
-    ccmd = compile(cmd,'','single')
-    for i in range(data.nsnaps):
-      if not snaps[i].tselect: continue
-      exec(ccmd)
-      if not flag:
-        snaps[i].tselect = 0
-        data.nselect -= 1
-    data.aselect.all()
-    print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
-
-# --------------------------------------------------------------------
-# atom selection class
-
-class aselect:
-
-  def __init__(self,data):
-    self.data = data
-
-  # --------------------------------------------------------------------
-
-  def all(self,*args):
-    data = self.data
-    if len(args) == 0:                           # all selected timesteps
-      for snap in data.snaps:
-        if not snap.tselect: continue
-        for i in range(snap.natoms): snap.aselect[i] = 1
-        snap.nselect = snap.natoms
-    else:                                        # one timestep
-      n = data.findtime(args[0])
-      snap = data.snaps[n]
-      for i in range(snap.natoms): snap.aselect[i] = 1
-      snap.nselect = snap.natoms
-
-  # --------------------------------------------------------------------
-
-  def test(self,teststr,*args):
-    data = self.data
-
-    # replace all $var with snap.atoms references and compile test string
-
-    pattern = "\$\w*"
-    list = re.findall(pattern,teststr)
-    for item in list:
-      name = item[1:]
-      column = data.names[name]
-      insert = "snap.atoms[i][%d]" % column
-      teststr = teststr.replace(item,insert)
-    cmd = "flag = " + teststr
-    ccmd = compile(cmd,'','single')
-
-    if len(args) == 0:                           # all selected timesteps
-      for snap in data.snaps:
-        if not snap.tselect: continue
-        for i in range(snap.natoms):
-          if not snap.aselect[i]: continue
-          exec(ccmd)
-          if not flag:
-            snap.aselect[i] = 0
-            snap.nselect -= 1
-      for i in range(data.nsnaps):
-        if data.snaps[i].tselect:
-          print("%d atoms of %d selected in first step %d" % \
-                (data.snaps[i].nselect,data.snaps[i].natoms,data.snaps[i].time))
-          break
-      for i in range(data.nsnaps-1,-1,-1):
-        if data.snaps[i].tselect:
-          print("%d atoms of %d selected in last step %d" % \
-                (data.snaps[i].nselect,data.snaps[i].natoms,data.snaps[i].time))
-          break
-
-    else:                                        # one timestep
-      n = data.findtime(args[0])
-      snap = data.snaps[n]
-      for i in range(snap.natoms):
-        if not snap.aselect[i]: continue
-        exec(ccmd)
-        if not flag:
-          snap.aselect[i] = 0
-          snap.nselect -= 1
diff --git a/python/examples/pizza/dump.py b/python/examples/pizza/dump.py
new file mode 120000
index 0000000000..dc00fbba82
--- /dev/null
+++ b/python/examples/pizza/dump.py
@@ -0,0 +1 @@
+../../../tools/python/pizza/dump.py
\ No newline at end of file
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
deleted file mode 100644
index 6e0fc1ee0b..0000000000
--- a/python/examples/pizza/gnu.py
+++ /dev/null
@@ -1,390 +0,0 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
-# 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.
-
-# for python3 compatibility
-from __future__ import print_function
-
-# gnu tool
-
-oneline = "Create plots via GnuPlot plotting program"
-
-docstr = """
-g = gnu()		       start up GnuPlot
-g.stop()		       shut down GnuPlot process
-
-g.plot(a)                      plot vector A against linear index
-g.plot(a,b)	 	       plot B against A
-g.plot(a,b,c,d,...)	       plot B against A, D against C, etc
-g.mplot(M,N,S,"file",a,b,...)  multiple plots saved to file0000.eps, etc
-
-  each plot argument can be a tuple, list, or Numeric/NumPy vector
-  mplot loops over range(M,N,S) and create one plot per iteration
-    last args are same as list of vectors for plot(), e.g. 1, 2, 4 vectors
-    each plot is made from a portion of the vectors, depending on loop index i
-      Ith plot is of b[0:i] vs a[0:i], etc
-    series of plots saved as file0000.eps, file0001.eps, etc
-    if use xrange(),yrange() then plot axes will be same for all plots
-
-g("plot 'file.dat' using 2:3 with lines")      execute string in GnuPlot
-
-g.enter()	   	                enter GnuPlot shell
-gnuplot> plot sin(x) with lines         type commands directly to GnuPlot
-gnuplot> exit, quit	      	        exit GnuPlot shell
-
-g.export("data",range(100),a,...)       create file with columns of numbers
-
-  all vectors must be of equal length
-  could plot from file with GnuPlot command: plot 'data' using 1:2 with lines
-
-g.select(N)  	               figure N becomes the current plot
-
-  subsequent commands apply to this plot
-
-g.hide(N)  	               delete window for figure N
-g.save("file")	               save current plot as file.eps
-
-Set attributes for current plot:
-
-g.erase()                      reset all attributes to default values
-g.aspect(1.3)                  aspect ratio
-g.xtitle("Time")               x axis text
-g.ytitle("Energy")             y axis text
-g.title("My Plot")             title text
-g.title("title","x","y")       title, x axis, y axis text
-g.xrange(xmin,xmax)            x axis range
-g.xrange()                     default x axis range
-g.yrange(ymin,ymax)            y axis range
-g.yrange()                     default y axis range
-g.xlog()                       toggle x axis between linear and log
-g.ylog()                       toggle y axis between linear and log
-g.label(x,y,"text")            place label at x,y coords
-g.curve(N,'r')                 set color of curve N
-
-  colors: 'k' = black, 'r' = red, 'g' = green, 'b' = blue
-          'm' = magenta, 'c' = cyan, 'y' = yellow
-"""
-
-# History
-#   8/05, Matt Jones (BYU): original version
-#   9/05, Steve Plimpton: added mplot() method
-
-# ToDo list
-#   allow choice of JPG or PNG or GIF when saving ?
-#     can this be done from GnuPlot or have to do via ImageMagick convert ?
-#     way to trim EPS plot that is created ?
-#   hide does not work on Mac aqua
-#   select does not pop window to front on Mac aqua
-
-# Variables
-#   current = index of current figure (1-N)
-#   figures = list of figure objects with each plot's attributes
-#             so they aren't lost between replots
-
-# Imports and external programs
-
-import os
-import sys
-
-try: from DEFAULTS import PIZZA_GNUPLOT
-except ImportError: PIZZA_GNUPLOT = "gnuplot -p"
-try: from DEFAULTS import PIZZA_GNUTERM
-except ImportError: PIZZA_GNUTERM = "x11"
-
-# Class definition
-
-class gnu:
-
-  # --------------------------------------------------------------------
-
-  def __init__(self):
-    self.GNUPLOT = os.popen(PIZZA_GNUPLOT,'w')
-    self.file = "tmp.gnu"
-    self.figures = []
-    self.select(1)
-
-  # --------------------------------------------------------------------
-
-  def stop(self):
-    self.__call__("quit")
-    del self.GNUPLOT
-
-  # --------------------------------------------------------------------
-
-  def __call__(self,command):
-    self.GNUPLOT.write(command + '\n')
-    self.GNUPLOT.flush()
-
-  # --------------------------------------------------------------------
-
-  def enter(self):
-    while 1:
-      if sys.version_info[0] == 3:
-        command = input("gnuplot> ")
-      else:
-        command = raw_input("gnuplot> ")
-      if command == "quit" or command == "exit": return
-      self.__call__(command)
-
-  # --------------------------------------------------------------------
-  # write plot vectors to files and plot them
-
-  def plot(self,*vectors):
-    if len(vectors) == 1:
-      file = self.file + ".%d.1" % self.current
-      linear = range(len(vectors[0]))
-      self.export(file,linear,vectors[0])
-      self.figures[self.current-1].ncurves = 1
-    else:
-      if len(vectors) % 2: raise Exception("vectors must come in pairs")
-      for i in range(0,len(vectors),2):
-        file = self.file + ".%d.%d" % (self.current,i/2+1)
-        self.export(file,vectors[i],vectors[i+1])
-      self.figures[self.current-1].ncurves = len(vectors)/2
-    self.draw()
-
-  # --------------------------------------------------------------------
-  # create multiple plots from growing vectors, save to numbered files
-  # don't plot empty vector, create a [0] instead
-
-  def mplot(self,start,stop,skip,file,*vectors):
-    n = 0
-    for i in range(start,stop,skip):
-      partial_vecs = []
-      for vec in vectors:
-        if i: partial_vecs.append(vec[:i])
-        else: partial_vecs.append([0])
-      self.plot(*partial_vecs)
-
-      if n < 10:     newfile = file + "000" + str(n)
-      elif n < 100:  newfile = file + "00" + str(n)
-      elif n < 1000: newfile = file + "0" + str(n)
-      else:          newfile = file + str(n)
-
-      self.save(newfile)
-      n += 1
-
-  # --------------------------------------------------------------------
-  # write list of equal-length vectors to filename
-
-  def export(self,filename,*vectors):
-    n = len(vectors[0])
-    for vector in vectors:
-      if len(vector) != n: raise Exception("vectors must be same length")
-    f = open(filename,'w')
-    nvec = len(vectors)
-    for i in range(n):
-      for j in range(nvec):
-        print(str(vectors[j][i])+" ",file=f,end='')
-      print ("",file=f)
-    f.close()
-
-  # --------------------------------------------------------------------
-  # select plot N as current plot
-
-  def select(self,n):
-    self.current = n
-    if len(self.figures) < n:
-      for i in range(n - len(self.figures)):
-        self.figures.append(figure())
-    cmd = "set term " + PIZZA_GNUTERM + ' ' + str(n)
-    self.__call__(cmd)
-    if self.figures[n-1].ncurves: self.draw()
-
-  # --------------------------------------------------------------------
-  # delete window for plot N
-
-  def hide(self,n):
-    cmd = "set term %s close %d" % (PIZZA_GNUTERM,n)
-    self.__call__(cmd)
-
-  # --------------------------------------------------------------------
-  # save plot to file.eps
-  # final re-select will reset terminal
-  # do not continue until plot file is written out
-  #   else script could go forward and change data file
-  #   use tmp.done as semaphore to indicate plot is finished
-
-  def save(self,file):
-    self.__call__("set terminal postscript enhanced solid lw 2 color portrait")
-    cmd = "set output '%s.eps'" % file
-    self.__call__(cmd)
-    if os.path.exists("tmp.done"): os.remove("tmp.done")
-    self.draw()
-    self.__call__("!touch tmp.done")
-    while not os.path.exists("tmp.done"): continue
-    self.__call__("set output")
-    self.select(self.current)
-
-  # --------------------------------------------------------------------
-  # restore default attributes by creating a new fig object
-
-  def erase(self):
-    fig = figure()
-    fig.ncurves = self.figures[self.current-1].ncurves
-    self.figures[self.current-1] = fig
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def aspect(self,value):
-    self.figures[self.current-1].aspect = value
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def xrange(self,*values):
-    if len(values) == 0:
-      self.figures[self.current-1].xlimit = 0
-    else:
-      self.figures[self.current-1].xlimit = (values[0],values[1])
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def yrange(self,*values):
-    if len(values) == 0:
-      self.figures[self.current-1].ylimit = 0
-    else:
-      self.figures[self.current-1].ylimit = (values[0],values[1])
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def label(self,x,y,text):
-    self.figures[self.current-1].labels.append((x,y,text))
-    self.figures[self.current-1].nlabels += 1
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def nolabels(self):
-    self.figures[self.current-1].nlabel = 0
-    self.figures[self.current-1].labels = []
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def title(self,*strings):
-    if len(strings) == 1:
-      self.figures[self.current-1].title = strings[0]
-    else:
-      self.figures[self.current-1].title = strings[0]
-      self.figures[self.current-1].xtitle = strings[1]
-      self.figures[self.current-1].ytitle = strings[2]
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def xtitle(self,label):
-    self.figures[self.current-1].xtitle = label
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def ytitle(self,label):
-    self.figures[self.current-1].ytitle = label
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def xlog(self):
-    if self.figures[self.current-1].xlog:
-      self.figures[self.current-1].xlog = 0
-    else:
-      self.figures[self.current-1].xlog = 1
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def ylog(self):
-    if self.figures[self.current-1].ylog:
-      self.figures[self.current-1].ylog = 0
-    else:
-      self.figures[self.current-1].ylog = 1
-    self.draw()
-
-  # --------------------------------------------------------------------
-
-  def curve(self,num,color):
-    fig = self.figures[self.current-1]
-    while len(fig.colors) < num: fig.colors.append(0)
-    fig.colors[num-1] = colormap[color]
-    self.draw()
-
-  # --------------------------------------------------------------------
-  # draw a plot with all its settings
-  # just return if no files of vectors defined yet
-
-  def draw(self):
-    fig = self.figures[self.current-1]
-    if not fig.ncurves: return
-
-    cmd = 'set size ratio ' + str(1.0/float(fig.aspect))
-    self.__call__(cmd)
-
-    cmd = 'set title ' + '"' + fig.title + '"'
-    self.__call__(cmd)
-    cmd = 'set xlabel ' + '"' + fig.xtitle + '"'
-    self.__call__(cmd)
-    cmd = 'set ylabel ' + '"' + fig.ytitle + '"'
-    self.__call__(cmd)
-
-    if fig.xlog: self.__call__("set logscale x")
-    else: self.__call__("unset logscale x")
-    if fig.ylog: self.__call__("set logscale y")
-    else: self.__call__("unset logscale y")
-    if fig.xlimit:
-      cmd = 'set xr [' + str(fig.xlimit[0]) + ':' + str(fig.xlimit[1]) + ']'
-      self.__call__(cmd)
-    else: self.__call__("set xr [*:*]")
-    if fig.ylimit:
-      cmd = 'set yr [' + str(fig.ylimit[0]) + ':' + str(fig.ylimit[1]) + ']'
-      self.__call__(cmd)
-    else: self.__call__("set yr [*:*]")
-
-    self.__call__("set nolabel")
-    for i in range(fig.nlabels):
-      x = fig.labels[i][0]
-      y = fig.labels[i][1]
-      text = fig.labels[i][2]
-      cmd = 'set label ' + '\"' + text + '\" at ' + str(x) + ',' + str(y)
-      self.__call__(cmd)
-
-    self.__call__("set key off")
-    cmd = 'plot '
-    for i in range(int(fig.ncurves)):
-      file = self.file + ".%d.%d" % (self.current,i+1)
-      if len(fig.colors) > i and fig.colors[i]:
-        cmd += "'" + file + "' using 1:2 with line %d, " % fig.colors[i]
-      else:
-        cmd += "'" + file + "' using 1:2 with lines, "
-    self.__call__(cmd[:-2])
-
-# --------------------------------------------------------------------
-# class to store settings for a single plot
-
-class figure:
-
-  def __init__(self):
-    self.ncurves = 0
-    self.colors  = []
-    self.title   = ""
-    self.xtitle  = ""
-    self.ytitle  = ""
-    self.aspect  = 1.3
-    self.xlimit  = 0
-    self.ylimit  = 0
-    self.xlog    = 0
-    self.ylog    = 0
-    self.nlabels = 0
-    self.labels  = []
-
-# --------------------------------------------------------------------
-# line color settings
-
-colormap = {'k':-1, 'r':1, 'g':2, 'b':3, 'm':4, 'c':5, 'y':7}
diff --git a/python/examples/pizza/gnu.py b/python/examples/pizza/gnu.py
new file mode 120000
index 0000000000..e4d142f6bf
--- /dev/null
+++ b/python/examples/pizza/gnu.py
@@ -0,0 +1 @@
+../../../tools/python/pizza/gnu.py
\ No newline at end of file
diff --git a/python/examples/pizza/pdbfile.py b/python/examples/pizza/pdbfile.py
deleted file mode 100644
index efdf32fab1..0000000000
--- a/python/examples/pizza/pdbfile.py
+++ /dev/null
@@ -1,299 +0,0 @@
-# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
-# 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.
-
-# for python3 compatibility
-from __future__ import print_function
-
-# pdb tool
-
-oneline = "Read, write PDB files in combo with LAMMPS snapshots"
-
-docstr = """
-p = pdbfile("3CRO")         create pdb object from PDB file or WWW
-p = pdbfile("pep1 pep2")    read in multiple PDB files
-p = pdbfile("pep*")         can use wildcards
-p = pdbfile(d)              read in snapshot data with no PDB file
-p = pdbfile("3CRO",d)       read in single PDB file with snapshot data
-
-  string arg contains one or more PDB files
-    don't need .pdb suffix except wildcard must expand to file.pdb
-    if only one 4-char file specified and it is not found,
-      it will be downloaded from http://www.rcsb.org as 3CRO.pdb
-  d arg is object with atom coordinates (dump, data)
-
-p.one()                     write all output as one big PDB file to tmp.pdb
-p.one("mine")               write to mine.pdb
-p.many()                    write one PDB file per snapshot: tmp0000.pdb, ...
-p.many("mine")              write as mine0000.pdb, mine0001.pdb, ...
-p.single(N)                 write timestamp N as tmp.pdb
-p.single(N,"new")           write as new.pdb
-
-  how new PDB files are created depends on constructor inputs:
-    if no d: one new PDB file for each file in string arg (just a copy)
-    if only d specified: one new PDB file per snapshot in generic format
-    if one file in str arg and d: one new PDB file per snapshot
-      using input PDB file as template
-    multiple input PDB files with a d is not allowed
-
-index,time,flag = p.iterator(0)
-index,time,flag = p.iterator(1)
-
-  iterator = loop over number of PDB files
-    call first time with arg = 0, thereafter with arg = 1
-    N = length = # of snapshots or # of input PDB files
-    index = index of snapshot or input PDB file (0 to N-1)
-    time = timestep value (time stamp for snapshot, index for multiple PDB)
-    flag = -1 when iteration is done, 1 otherwise
-  typically call p.single(time) in iterated loop to write out one PDB file
-"""
-
-# History
-#   8/05, Steve Plimpton (SNL): original version
-#   3/17, Richard Berger (Temple U): improve Python 3 compatibility
-
-# ToDo list
-#   for generic PDB file (no template) from a LJ unit system,
-#     the atoms in PDB file are too close together
-
-# Variables
-#   files = list of input PDB files
-#   data = data object (ccell,data,dump) to read snapshots from
-#   atomlines = dict of ATOM lines in original PDB file
-#     key = atom id, value = tuple of (beginning,end) of line
-
-# Imports and external programs
-
-import sys, glob, urllib
-PY3 = sys.version_info[0] == 3
-
-if PY3:
-    string_types = str,
-else:
-    string_types = basestring
-
-# Class definition
-
-class pdbfile:
-
-  # --------------------------------------------------------------------
-
-  def __init__(self,*args):
-    if len(args) == 1:
-      if type(args[0]) is string_types:
-        filestr = args[0]
-        self.data = None
-      else:
-        filestr = None
-        self.data = args[0]
-    elif len(args) == 2:
-      filestr = args[0]
-      self.data = args[1]
-    else: raise Exception("invalid args for pdb()")
-
-    # flist = full list of all PDB input file names
-    # append .pdb if needed
-
-    if filestr:
-      list = filestr.split()
-      flist = []
-      for file in list:
-        if '*' in file: flist += glob.glob(file)
-        else: flist.append(file)
-      for i in range(len(flist)):
-        if flist[i][-4:] != ".pdb": flist[i] += ".pdb"
-      if len(flist) == 0:
-        raise Exception("no PDB file specified")
-      self.files = flist
-    else: self.files = []
-
-    if len(self.files) > 1 and self.data:
-      raise Exception("cannot use multiple PDB files with data object")
-    if len(self.files) == 0 and not self.data:
-      raise Exception("no input PDB file(s)")
-
-    # grab PDB file from http://rcsb.org if not a local file
-
-    if len(self.files) == 1 and len(self.files[0]) == 8:
-      try:
-        open(self.files[0],'r').close()
-      except:
-        print("downloading %s from http://rcsb.org" % self.files[0])
-        fetchstr = "http://www.rcsb.org/pdb/cgi/export.cgi/%s?format=PDB&pdbId=2cpk&compression=None" % self.files[0]
-        urllib.urlretrieve(fetchstr,self.files[0])
-
-    if self.data and len(self.files): self.read_template(self.files[0])
-
-  # --------------------------------------------------------------------
-  # write a single large PDB file for concatenating all input data or files
-  # if data exists:
-  #   only selected atoms returned by extract
-  #   atoms written in order they appear in snapshot
-  #   atom only written if its tag is in PDB template file
-  # if no data:
-  #   concatenate all input files to one output file
-
-  def one(self,*args):
-    if len(args) == 0: file = "tmp.pdb"
-    elif args[0][-4:] == ".pdb": file = args[0]
-    else: file = args[0] + ".pdb"
-
-    f = open(file,'w')
-
-    # use template PDB file with each snapshot
-
-    if self.data:
-      n = flag = 0
-      while 1:
-        which,time,flag = self.data.iterator(flag)
-        if flag == -1: break
-        self.convert(f,which)
-        print("END",file=f)
-        print(time,end='')
-        sys.stdout.flush()
-        n += 1
-
-    else:
-      for file in self.files:
-        f.write(open(file,'r').read())
-        print("END",file=f)
-        print(file,end='')
-        sys.stdout.flush()
-
-    f.close()
-    print("\nwrote %d datasets to %s in PDB format" % (n,file))
-
-  # --------------------------------------------------------------------
-  # write series of numbered PDB files
-  # if data exists:
-  #   only selected atoms returned by extract
-  #   atoms written in order they appear in snapshot
-  #   atom only written if its tag is in PDB template file
-  # if no data:
-  #   just copy all input files to output files
-
-  def many(self,*args):
-    if len(args) == 0: root = "tmp"
-    else: root = args[0]
-
-    if self.data:
-      n = flag = 0
-      while 1:
-        which,time,flag = self.data.iterator(flag)
-        if flag == -1: break
-
-        if n < 10:
-          file = root + "000" + str(n)
-        elif n < 100:
-          file = root + "00" + str(n)
-        elif n < 1000:
-          file = root + "0" + str(n)
-        else:
-          file = root + str(n)
-        file += ".pdb"
-
-        f = open(file,'w')
-        self.convert(f,which)
-        f.close()
-
-        print(time,end='')
-        sys.stdout.flush()
-        n += 1
-
-    else:
-      n = 0
-      for infile in self.files:
-        if n < 10:
-          file = root + "000" + str(n)
-        elif n < 100:
-          file = root + "00" + str(n)
-        elif n < 1000:
-          file = root + "0" + str(n)
-        else:
-          file = root + str(n)
-        file += ".pdb"
-
-        f = open(file,'w')
-        f.write(open(infile,'r').read())
-        f.close()
-        print(file,end='')
-        sys.stdout.flush()
-
-        n += 1
-
-    print("\nwrote %d datasets to %s*.pdb in PDB format" % (n,root))
-
-  # --------------------------------------------------------------------
-  # write a single PDB file
-  # if data exists:
-  #   time is timestamp in snapshot
-  #   only selected atoms returned by extract
-  #   atoms written in order they appear in snapshot
-  #   atom only written if its tag is in PDB template file
-  # if no data:
-  #   time is index into list of input PDB files
-  #   just copy one input file to output file
-
-  def single(self,time,*args):
-    if len(args) == 0: file = "tmp.pdb"
-    elif args[0][-4:] == ".pdb": file = args[0]
-    else: file = args[0] + ".pdb"
-    f = open(file,'w')
-
-    if self.data:
-      which = self.data.findtime(time)
-      self.convert(f,which)
-    else:
-      f.write(open(self.files[time],'r').read())
-
-    f.close()
-
-  # --------------------------------------------------------------------
-  # iterate over list of input files or selected snapshots
-  # latter is done via data objects iterator
-
-  def iterator(self,flag):
-    if not self.data:
-      if not flag: self.iterate = 0
-      else:
-        self.iterate += 1
-        if self.iterate > len(self.files): return 0,0,-1
-      return self.iterate,self.iterate,1
-
-    return self.data.iterator(flag)
-
-  # --------------------------------------------------------------------
-  # read a PDB file and store ATOM lines
-
-  def read_template(self,file):
-    lines = open(file,'r').readlines()
-    self.atomlines = {}
-    for line in lines:
-      if line.find("ATOM") == 0:
-        tag = int(line[4:11])
-        begin = line[:30]
-        end = line[54:]
-        self.atomlines[tag] = (begin,end)
-
-  # --------------------------------------------------------------------
-  # convert one set of atoms to PDB format and write to f
-
-  def convert(self,f,which):
-    time,box,atoms,bonds,tris,lines = self.data.viz(which)
-    if len(self.files):
-      for atom in atoms:
-        id = atom[0]
-        if self.atomlines.has_key(id):
-          (begin,end) = self.atomlines[id]
-          line = "%s%8.3f%8.3f%8.3f%s" % (begin,atom[2],atom[3],atom[4],end)
-          print(line,file=f,end='')
-    else:
-      for atom in atoms:
-        begin = "ATOM %6d %2d   R00     1    " % (atom[0],atom[1])
-        middle = "%8.3f%8.3f%8.3f" %  (atom[2],atom[3],atom[4])
-        end = "  1.00  0.00    NONE"
-        print(begin+middle+end,file=f)
diff --git a/python/examples/pizza/pdbfile.py b/python/examples/pizza/pdbfile.py
new file mode 120000
index 0000000000..7a460bfc62
--- /dev/null
+++ b/python/examples/pizza/pdbfile.py
@@ -0,0 +1 @@
+../../../tools/python/pizza/pdbfile.py
\ No newline at end of file
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/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py
index 57fe97d803..cfe3fb6b38 100644
--- a/python/lammps/mliap/__init__.py
+++ b/python/lammps/mliap/__init__.py
@@ -4,17 +4,29 @@
 # try to improperly start up a new interpreter.
 import sysconfig
 import ctypes
-library = sysconfig.get_config_vars('INSTSONAME')[0]
+import platform
+
+py_ver = sysconfig.get_config_vars('VERSION')[0]
+OS_name = platform.system()
+
+if OS_name == "Linux":
+    SHLIB_SUFFIX = '.so'
+    library = 'libpython' + py_ver + SHLIB_SUFFIX
+elif OS_name == "Darwin":
+    SHLIB_SUFFIX = '.dylib'
+    library = 'libpython' + py_ver + SHLIB_SUFFIX
+elif OS_name == "Windows":
+    SHLIB_SUFFIX = '.dll'
+    library = 'python' + py_ver + SHLIB_SUFFIX
+
 try:
     pylib = ctypes.CDLL(library)
-except OSError as e:
-    if pylib.endswith(".a"):
-        pylib.strip(".a") + ".so"
-        pylib = ctypes.CDLL(library)
-    else:
-        raise e
+except Exception as e:
+    raise OSError("Unable to locate python shared library") from e
+
 if not pylib.Py_IsInitialized():
     raise RuntimeError("This interpreter is not compatible with python-based mliap for LAMMPS.")
+
 del sysconfig, ctypes, library, pylib
 
 from .loader import load_model, activate_mliappy
diff --git a/python/lammps/mliap/pytorch.py b/python/lammps/mliap/pytorch.py
index 9aa2da80f4..d699c239b0 100644
--- a/python/lammps/mliap/pytorch.py
+++ b/python/lammps/mliap/pytorch.py
@@ -300,7 +300,7 @@ class ElemwiseModels(torch.nn.Module):
         self.subnets = subnets
         self.n_types = n_types
 
-    def forward(self, descriptors, elems):
+    def forward(self, descriptors, elems, dtype=torch.float64):
         """
         Feeds descriptors to network model after adding zeros into
         descriptor columns relating to different atom types
@@ -319,8 +319,12 @@ class ElemwiseModels(torch.nn.Module):
             Per atom attribute computed by the network model
         """
 
-        per_atom_attributes = torch.zeros(elems.size[0])
+        self.dtype=dtype
+        self.to(self.dtype)
+
+        per_atom_attributes = torch.zeros(elems.size(dim=0), dtype=self.dtype)
         given_elems, elem_indices = torch.unique(elems, return_inverse=True)
         for i, elem in enumerate(given_elems):
-            per_atom_attribute[elem_indices == i] = self.subnets[elem](descriptors[elem_indices == i])
+            self.subnets[elem].to(self.dtype) 
+            per_atom_attributes[elem_indices == i] = self.subnets[elem](descriptors[elem_indices == i]).flatten()
         return per_atom_attributes
diff --git a/src/.gitignore b/src/.gitignore
index 44615bd25e..0d3cb2ff4a 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -268,6 +268,15 @@
 /pair_mesont_tpm.cpp
 /pair_mesont_tpm.h
 
+/bond_mesocnt.cpp
+/bond_mesocnt.h
+/angle_mesocnt.cpp
+/angle_mesocnt.h
+/pair_mesocnt.cpp
+/pair_mesocnt.h
+/pair_mesocnt_viscous.cpp
+/pair_mesocnt_viscous.h
+
 /atom_vec_bpm_sphere.cpp
 /atom_vec_bpm_sphere.h
 /bond_bpm.cpp
@@ -1240,8 +1249,6 @@
 /pair_meam_spline.h
 /pair_meam_sw_spline.cpp
 /pair_meam_sw_spline.h
-/pair_mesocnt.cpp
-/pair_mesocnt.h
 /pair_mm3_switch3_coulgauss_long.cpp
 /pair_mm3_switch3_coulgauss_long.h
 /pair_morse_soft.cpp
diff --git a/src/ADIOS/dump_custom_adios.cpp b/src/ADIOS/dump_custom_adios.cpp
index 211a550f5e..305f3d3032 100644
--- a/src/ADIOS/dump_custom_adios.cpp
+++ b/src/ADIOS/dump_custom_adios.cpp
@@ -219,7 +219,7 @@ void DumpCustomADIOS::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size())
       combined += keyword_user[icol];
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index ebedbc13d5..2089ab3a27 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -416,7 +416,7 @@ void PairAmoeba::read_keyfile(char *filename)
 
     const auto words = Tokenizer(trimmed).as_vector();
     const int nwords = words.size();
-    const auto keyword = words[0];
+    const auto &keyword = words[0];
 
     if (utils::strmatch(keyword, "^[^a-z]+")) {
       ;    // ignore keywords that do not start with text
diff --git a/src/AMOEBA/amoeba_hal.cpp b/src/AMOEBA/amoeba_hal.cpp
index 21bb7ad099..896595945e 100644
--- a/src/AMOEBA/amoeba_hal.cpp
+++ b/src/AMOEBA/amoeba_hal.cpp
@@ -16,12 +16,17 @@
 
 #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};
 
 /* ----------------------------------------------------------------------
@@ -114,14 +119,14 @@ void PairAmoeba::hal()
       }
       eps *= factor_hal;
 
-      rv7 = pow(rv,7.0);
-      rik6 = pow(rik2,3.0);
+      rv7 = powint(rv,7);
+      rik6 = cube(rik2);
       rik7 = rik6 * rik;
       rho = rik7 + ghal*rv7;
       tau = (dhal+1.0) / (rik + dhal*rv);
-      tau7 = pow(tau,7.0);
+      tau7 = powint(tau,7);
       dtau = tau / (dhal+1.0);
-      gtau = eps*tau7*rik6*(ghal+1.0)*pow(rv7/rho,2.0);
+      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);
 
diff --git a/src/AMOEBA/amoeba_induce.cpp b/src/AMOEBA/amoeba_induce.cpp
index 3d9d7809cc..ae801e5a62 100644
--- a/src/AMOEBA/amoeba_induce.cpp
+++ b/src/AMOEBA/amoeba_induce.cpp
@@ -20,8 +20,9 @@
 #include "domain.h"
 #include "error.h"
 #include "fft3d_wrap.h"
-#include "fix_store.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"
@@ -32,6 +33,8 @@
 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};
@@ -50,8 +53,7 @@ enum{GORDON1,GORDON2};
 void PairAmoeba::induce()
 {
   bool done;
-  int i,j,m,itype;
-  int iter,maxiter;
+  int i,j,m,itype,iter;
   double polmin;
   double eps,epsold;
   double epsd,epsp;
@@ -156,7 +158,6 @@ void PairAmoeba::induce()
 
   if (poltyp == MUTUAL) {
     done = false;
-    maxiter = 100;
     iter = 0;
     polmin = 0.00000001;
     eps = 100.0;
@@ -366,7 +367,8 @@ void PairAmoeba::induce()
       eps = DEBYE * sqrt(eps/atom->natoms);
 
       if (eps < poleps) done = true;
-      if (eps > epsold) done = true;
+      // also commented out in induce.f of Tinker
+      // if (eps > epsold) done = true;
       if (iter >= politer) done = true;
 
       //  apply a "peek" iteration to the mutual induced dipoles
@@ -387,7 +389,7 @@ void PairAmoeba::induce()
     // terminate the calculation if dipoles failed to converge
     // NOTE: could make this an error
 
-    if (iter >= maxiter || eps > epsold)
+    if (iter >= politer || eps > epsold)
       if (comm->me == 0)
         error->warning(FLERR,"AMOEBA induced dipoles did not converge");
   }
@@ -732,7 +734,7 @@ void PairAmoeba::uscale0b(int mode, double **rsd, double **rsdp,
         damp = pdi * pdamp[jtype];
         if (damp != 0.0) {
           pgamma = MIN(pti,thole[jtype]);
-          damp = -pgamma * pow((r/damp),3.0);
+          damp = -pgamma * cube(r/damp);
           if (damp > -50.0) {
             expdamp = exp(damp);
             scale3 *= 1.0 - expdamp;
@@ -1332,7 +1334,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
             }
           } else {
             pgamma = MIN(pti,thole[jtype]);
-            damp = pgamma * pow(r/damp,3.0);
+            damp = pgamma * cube(r/damp);
             if (damp < 50.0) {
               expdamp = exp(-damp);
               scale3 = 1.0 - expdamp;
@@ -1384,7 +1386,7 @@ void PairAmoeba::udirect2b(double **field, double **fieldp)
           damp = pdi * pdamp[jtype];
           if (damp != 0.0) {
             pgamma = MIN(pti,thole[jtype]);
-            damp = pgamma * pow(r/damp,3.0);
+            damp = pgamma * cube(r/damp);
             if (damp < 50.0) {
               expdamp = exp(-damp);
               scale3 = 1.0 - expdamp;
diff --git a/src/AMOEBA/amoeba_kspace.cpp b/src/AMOEBA/amoeba_kspace.cpp
index 22b83c1b59..51b206b6d8 100644
--- a/src/AMOEBA/amoeba_kspace.cpp
+++ b/src/AMOEBA/amoeba_kspace.cpp
@@ -17,6 +17,7 @@
 #include "atom.h"
 #include "domain.h"
 #include "math_const.h"
+#include "math_special.h"
 #include "memory.h"
 
 #include <cmath>
@@ -24,6 +25,8 @@
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
+using MathSpecial::powint;
+
 #define ANINT(x) ((x)>0 ? floor((x)+0.5) : ceil((x)-0.5))
 
 /* ----------------------------------------------------------------------
@@ -173,13 +176,13 @@ void PairAmoeba::dftmod(double *bsmod, double *bsarray, int nfft, int order)
       factor = MY_PI * k / nfft;
       for (j = 1; j <= jcut; j++) {
         arg = factor / (factor + MY_PI*j);
-        sum1 += pow(arg,order);
-        sum2 += pow(arg,order2);
+        sum1 += powint(arg,order);
+        sum2 += powint(arg,order2);
       }
       for (j = 1; j <= jcut; j++) {
         arg = factor / (factor - MY_PI*j);
-        sum1 += pow(arg,order);
-        sum2 += pow(arg,order2);
+        sum1 += powint(arg,order);
+        sum2 += powint(arg,order2);
       }
       zeta = sum2 / sum1;
     }
@@ -1137,7 +1140,7 @@ void PairAmoeba::kewald()
     // NOTE: also worry about satisfying Tinker minfft ?
 
     while (!factorable(ndfft1)) ndfft1++;
-    while (!factorable(ndfft2)) ndfft3++;
+    while (!factorable(ndfft2)) ndfft2++;
     while (!factorable(ndfft3)) ndfft3++;
   }
 
diff --git a/src/AMOEBA/amoeba_multipole.cpp b/src/AMOEBA/amoeba_multipole.cpp
index 5d11bde1ab..8466a8fe1d 100644
--- a/src/AMOEBA/amoeba_multipole.cpp
+++ b/src/AMOEBA/amoeba_multipole.cpp
@@ -20,6 +20,7 @@
 #include "domain.h"
 #include "fft3d_wrap.h"
 #include "math_const.h"
+#include "math_special.h"
 #include "memory.h"
 #include "neigh_list.h"
 
@@ -29,6 +30,8 @@
 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};
 
@@ -670,7 +673,7 @@ void PairAmoeba::multipole_kspace()
   nzlo = m_kspace->nzlo_fft;
   nzhi = m_kspace->nzhi_fft;
 
-  pterm = pow((MY_PI/aewald),2.0);
+  pterm = square(MY_PI/aewald);
   volterm = MY_PI * volbox;
 
   n = 0;
diff --git a/src/AMOEBA/amoeba_polar.cpp b/src/AMOEBA/amoeba_polar.cpp
index f0670ea8c6..ad6b585f25 100644
--- a/src/AMOEBA/amoeba_polar.cpp
+++ b/src/AMOEBA/amoeba_polar.cpp
@@ -20,6 +20,7 @@
 #include "domain.h"
 #include "fft3d_wrap.h"
 #include "math_const.h"
+#include "math_special.h"
 #include "memory.h"
 #include "neigh_list.h"
 
@@ -29,6 +30,9 @@
 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};
@@ -82,7 +86,7 @@ void PairAmoeba::polar()
 
   // compute the Ewald self-energy torque and virial terms
 
-  term = (4.0/3.0) * felec * pow(aewald,3.0) / MY_PIS;
+  term = (4.0/3.0) * felec * cube(aewald) / MY_PIS;
 
   for (i = 0; i < nlocal; i++) {
     dix = rpole[i][1];
@@ -454,7 +458,7 @@ void PairAmoeba::polar_real()
         damp = pdi * pdamp[jtype];
         if (damp != 0.0) {
           pgamma = MIN(pti,thole[jtype]);
-          damp = pgamma * pow(r/damp,3.0);
+          damp = pgamma * cube(r/damp);
           if (damp < 50.0) {
             expdamp = exp(-damp);
             sc3 = 1.0 - expdamp;
@@ -499,6 +503,18 @@ void PairAmoeba::polar_real()
             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
@@ -1260,7 +1276,7 @@ void PairAmoeba::polar_kspace()
   int nlocal = atom->nlocal;
 
   double volbox = domain->prd[0] * domain->prd[1] * domain->prd[2];
-  pterm = pow((MY_PI/aewald),2.0);
+  pterm = square(MY_PI/aewald);
   volterm = MY_PI * volbox;
 
   // initialize variables required for the scalar summation
diff --git a/src/AMOEBA/amoeba_repulsion.cpp b/src/AMOEBA/amoeba_repulsion.cpp
index 0784a32d0b..041d74e54d 100644
--- a/src/AMOEBA/amoeba_repulsion.cpp
+++ b/src/AMOEBA/amoeba_repulsion.cpp
@@ -504,7 +504,7 @@ void PairAmoeba::damprep(double r, double r2, double rr1, double rr3,
     dmpk24 = dmpk23 * dmpk2;
     dmpk25 = dmpk24 * dmpk2;
     term = dmpi22 - dmpk22;
-    pre = 8192.0 * dmpi23 * dmpk23 / pow(term,4.0);
+    pre = 8192.0 * dmpi23 * dmpk23 / (term*term*term*term);
     tmp = 4.0 * dmpi2 * dmpk2 / term;
     s = (dampi-tmp)*expk + (dampk+tmp)*expi;
 
diff --git a/src/AMOEBA/amoeba_utils.cpp b/src/AMOEBA/amoeba_utils.cpp
index b01b9f11b6..dedeaffb09 100644
--- a/src/AMOEBA/amoeba_utils.cpp
+++ b/src/AMOEBA/amoeba_utils.cpp
@@ -18,7 +18,7 @@
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "fix_store.h"
+#include "fix_store_peratom.h"
 #include "neigh_list.h"
 
 #include <cmath>
@@ -84,9 +84,9 @@ void PairAmoeba::kmpole()
         if (bondneigh[j] < smallest) {
           smallest = bondneigh[j];
           k = j;
+          bondneigh[k] = bondneigh[m];
+          bondneigh[m] = smallest;
         }
-        bondneigh[k] = bondneigh[m];
-        bondneigh[m] = smallest;
       }
     }
 
@@ -256,7 +256,7 @@ void PairAmoeba::kmpole()
       ztype = zpole[itype][iframe];
       if (ztype == 0 && !flag) {
         flag = 1;
-        xyzaxis[i][2] = xyzaxis[i][0] = xyzaxis[i][2] = 0.0;
+        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];
diff --git a/src/AMOEBA/angle_amoeba.cpp b/src/AMOEBA/angle_amoeba.cpp
index 4b9342f058..c77cf99518 100644
--- a/src/AMOEBA/angle_amoeba.cpp
+++ b/src/AMOEBA/angle_amoeba.cpp
@@ -53,6 +53,9 @@ AngleAmoeba::AngleAmoeba(LAMMPS *lmp) : Angle(lmp)
 
   ub_k = nullptr;
   ub_r0 = nullptr;
+
+  setflag_a = setflag_ba = setflag_ub = nullptr;
+  enable_angle = enable_urey = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -264,6 +267,7 @@ void AngleAmoeba::tinker_anglep(int i1, int i2, int i3, int type, int eflag)
   }
 
   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
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index be5f9c73df..1f1baa0280 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -21,10 +21,11 @@
 #include "error.h"
 #include "fft3d_wrap.h"
 #include "fix.h"
-#include "fix_store.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"
@@ -40,6 +41,8 @@
 
 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};
@@ -131,6 +134,14 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
 
   id_pole = id_udalt = id_upalt = nullptr;
 
+  memset(special_hal, 0 , sizeof(special_hal));
+  memset(special_repel, 0 , sizeof(special_repel));
+  memset(special_disp, 0 , sizeof(special_disp));
+  memset(special_mpole, 0 , sizeof(special_mpole));
+  memset(special_polar_pscale, 0 , sizeof(special_polar_pscale));
+  memset(special_polar_piscale, 0 , sizeof(special_polar_piscale));
+  memset(special_polar_wscale, 0 , sizeof(special_polar_wscale));
+
   nualt = 0;
   first_flag = 1;
   first_flag_compute = 1;
@@ -780,8 +791,8 @@ void PairAmoeba::init_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<FixStore *>(myfix);
+    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
@@ -792,14 +803,14 @@ void PairAmoeba::init_style()
 
   if (first_flag && use_pred) {
     id_udalt = utils::strdup("AMOEBA_udalt");
-    myfix = modify->add_fix(fmt::format("{} {} STORE peratom 1 {} 3",
+    myfix = modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 {} 3",
                                         id_udalt, group->names[0], maxualt));
-    fixudalt = dynamic_cast<FixStore *>(myfix);
+    fixudalt = dynamic_cast<FixStorePeratom *>(myfix);
 
     id_upalt = utils::strdup("AMOEBA_upalt");
-    myfix = modify->add_fix(fmt::format("{} {} STORE peratom 1 {} 3",
+    myfix = modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 {} 3",
                                         id_upalt, group->names[0], maxualt));
-    fixupalt = dynamic_cast<FixStore *>(myfix);
+    fixupalt = dynamic_cast<FixStorePeratom *>(myfix);
   }
 
   // create pages for storing pairwise data:
@@ -913,19 +924,22 @@ void PairAmoeba::init_style()
 
   if (id_pole) {
     myfix = modify->get_fix_by_id(id_pole);
-    if (!myfix) error->all(FLERR,"Could not find internal pair amoeba fix STORE id {}", id_pole);
-    fixpole = dynamic_cast<FixStore *>(myfix);
+    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 id {}", id_udalt);
-    fixudalt = dynamic_cast<FixStore *>(myfix);
+    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 id {}", id_upalt);
-    fixupalt = dynamic_cast<FixStore *>(myfix);
+    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
@@ -1956,7 +1970,7 @@ void PairAmoeba::choose(int which)
 
   // taper coeffs
 
-  double denom = pow(off-cut,5.0);
+  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;
@@ -2026,7 +2040,7 @@ void PairAmoeba::mix()
       } 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) * pow(ri*rj,3.0) / (pow(ri,6.0) + pow(rj,6.0));
+        eij = 2.0 * (sei*sej) * powint(ri*rj,3) / (powint(ri,6) + powint(rj,6));
       } else {
         eij = sei * sej;
       }
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 7b0719bca0..ad80a74879 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -99,13 +99,13 @@ class PairAmoeba : public Pair {
 
   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 special_hal[8];
+  double special_repel[8];
+  double special_disp[8];
+  double special_mpole[8];
+  double special_polar_pscale[8];
+  double special_polar_piscale[8];
+  double special_polar_wscale[8];
 
   double polar_dscale, polar_uscale;
 
@@ -157,9 +157,9 @@ class PairAmoeba : public Pair {
   int *amgroup;    // AMOEBA polarization group, 1 to Ngroup
 
   char *id_pole, *id_udalt, *id_upalt;
-  class FixStore *fixpole;     // stores pole = multipole components
-  class FixStore *fixudalt;    // stores udalt = induced dipole history
-  class FixStore *fixupalt;    // stores upalt = induced dipole history
+  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
 
diff --git a/src/ASPHERE/compute_erotate_asphere.cpp b/src/ASPHERE/compute_erotate_asphere.cpp
index 192b5e5ed3..d98ef4efb2 100644
--- a/src/ASPHERE/compute_erotate_asphere.cpp
+++ b/src/ASPHERE/compute_erotate_asphere.cpp
@@ -43,9 +43,9 @@ void ComputeERotateAsphere::init()
 {
   // error check
 
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   if (!avec_ellipsoid && !avec_line && !avec_tri)
     error->all(FLERR,"Compute erotate/asphere requires "
                "atom style ellipsoid or line or tri");
diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp
index 84581c63c1..36ef8af338 100644
--- a/src/ASPHERE/compute_temp_asphere.cpp
+++ b/src/ASPHERE/compute_temp_asphere.cpp
@@ -94,7 +94,7 @@ void ComputeTempAsphere::init()
 {
   // error check
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute temp/asphere requires atom style ellipsoid");
 
diff --git a/src/ASPHERE/fix_nh_asphere.cpp b/src/ASPHERE/fix_nh_asphere.cpp
index 11e11926e4..07461ba365 100644
--- a/src/ASPHERE/fix_nh_asphere.cpp
+++ b/src/ASPHERE/fix_nh_asphere.cpp
@@ -36,7 +36,7 @@ FixNHAsphere::FixNHAsphere(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNHAsphere::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,
                "Compute nvt/nph/npt asphere requires atom style ellipsoid");
diff --git a/src/ASPHERE/fix_nve_asphere.cpp b/src/ASPHERE/fix_nve_asphere.cpp
index ee8c8d3b6e..d969796f89 100644
--- a/src/ASPHERE/fix_nve_asphere.cpp
+++ b/src/ASPHERE/fix_nve_asphere.cpp
@@ -37,7 +37,7 @@ FixNVEAsphere::FixNVEAsphere(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEAsphere::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
 
diff --git a/src/ASPHERE/fix_nve_asphere_noforce.cpp b/src/ASPHERE/fix_nve_asphere_noforce.cpp
index 799df8115a..2be23a644c 100644
--- a/src/ASPHERE/fix_nve_asphere_noforce.cpp
+++ b/src/ASPHERE/fix_nve_asphere_noforce.cpp
@@ -37,7 +37,7 @@ void FixNVEAsphereNoforce::init()
 {
   // error check
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!atom->ellipsoid_flag)
     error->all(FLERR,"Fix nve/asphere/noforce requires atom style ellipsoid");
 
diff --git a/src/ASPHERE/fix_nve_line.cpp b/src/ASPHERE/fix_nve_line.cpp
index a46f6cf67b..5d9251d541 100644
--- a/src/ASPHERE/fix_nve_line.cpp
+++ b/src/ASPHERE/fix_nve_line.cpp
@@ -56,7 +56,7 @@ void FixNVELine::init()
 {
   // error checks
 
-  avec = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+  avec = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
   if (!avec) error->all(FLERR,"Fix nve/line requires atom style line");
 
   if (domain->dimension != 2)
diff --git a/src/ASPHERE/fix_nve_tri.cpp b/src/ASPHERE/fix_nve_tri.cpp
index d41d3ee0ef..d594f6a854 100644
--- a/src/ASPHERE/fix_nve_tri.cpp
+++ b/src/ASPHERE/fix_nve_tri.cpp
@@ -50,7 +50,7 @@ void FixNVETri::init()
 {
   // error checks
 
-  avec = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   if (!avec) error->all(FLERR,"Fix nve/tri requires atom style tri");
 
   if (domain->dimension != 3)
diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp
index 04fa5330f9..025de0975b 100644
--- a/src/ASPHERE/pair_gayberne.cpp
+++ b/src/ASPHERE/pair_gayberne.cpp
@@ -34,13 +34,14 @@
 using namespace LAMMPS_NS;
 
 static const char cite_pair_gayberne[] =
-  "pair gayberne command:\n\n"
+  "pair gayberne command: doi:10.1063/1.3058435\n\n"
   "@Article{Brown09,\n"
-  " author =  {W. M. Brown, M. K. Petersen, S. J. Plimpton, and G. S. Grest},\n"
-  " title =   {Liquid crystal nanodroplets in solution},\n"
-  " journal = {J.~Chem.~Phys.},\n"
+  " author =  {W. M. Brown and M. K. Petersen and S. J. Plimpton and G. S. Grest},\n"
+  " title =   {Liquid Crystal Nanodroplets in Solution},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2009,\n"
   " volume =  130,\n"
+  " number =  4,\n"
   " pages =   {044901}\n"
   "}\n\n";
 
@@ -345,7 +346,7 @@ void PairGayBerne::coeff(int narg, char **arg)
 
 void PairGayBerne::init_style()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec) error->all(FLERR,"Pair gayberne requires atom style ellipsoid");
 
   neighbor->add_request(this,NeighConst::REQ_DEFAULT);
diff --git a/src/ASPHERE/pair_line_lj.cpp b/src/ASPHERE/pair_line_lj.cpp
index ab1b81ca73..6784f3341d 100644
--- a/src/ASPHERE/pair_line_lj.cpp
+++ b/src/ASPHERE/pair_line_lj.cpp
@@ -402,7 +402,7 @@ void PairLineLJ::coeff(int narg, char **arg)
 
 void PairLineLJ::init_style()
 {
-  avec = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+  avec = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
   if (!avec) error->all(FLERR,"Pair line/lj requires atom style line");
 
   neighbor->add_request(this,NeighConst::REQ_DEFAULT);
diff --git a/src/ASPHERE/pair_tri_lj.cpp b/src/ASPHERE/pair_tri_lj.cpp
index eaec71b055..a62e4f253d 100644
--- a/src/ASPHERE/pair_tri_lj.cpp
+++ b/src/ASPHERE/pair_tri_lj.cpp
@@ -467,7 +467,7 @@ void PairTriLJ::coeff(int narg, char **arg)
 
 void PairTriLJ::init_style()
 {
-  avec = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   if (!avec) error->all(FLERR,"Pair tri/lj requires atom style tri");
 
   neighbor->add_request(this,NeighConst::REQ_DEFAULT);
diff --git a/src/AWPMD/atom_vec_wavepacket.cpp b/src/AWPMD/atom_vec_wavepacket.cpp
index 59a503571e..b904410cd3 100644
--- a/src/AWPMD/atom_vec_wavepacket.cpp
+++ b/src/AWPMD/atom_vec_wavepacket.cpp
@@ -39,18 +39,18 @@ AtomVecWavepacket::AtomVecWavepacket(LAMMPS *lmp) : AtomVec(lmp)
   // order of fields in a string does not matter
   // except: fields_data_atom & fields_data_vel must match data file
 
-  fields_grow = {"q",  "spin",    "eradius", "ervel",      "erforce",
+  fields_grow = {"q",  "espin",   "eradius", "ervel",      "erforce",
                  "cs", "csforce", "vforce",  "ervelforce", "etag"};
-  fields_copy = {"q", "spin", "eradius", "ervel", "cs", "etag"};
+  fields_copy = {"q", "espin", "eradius", "ervel", "cs", "etag"};
   fields_comm = {"eradius"};
   fields_comm_vel = {"eradius", "ervel", "cs"};
   fields_reverse = {"erforce", "ervelforce", "vforce", "csforce"};
-  fields_border = {"q", "spin", "eradius", "etag"};
-  fields_border_vel = {"q", "spin", "eradius", "etag", "ervel", "cs"};
-  fields_exchange = {"q", "spin", "eradius", "ervel", "etag", "cs"};
-  fields_restart = {"q", "spin", "eradius", "ervel", "etag", "cs"};
-  fields_create = {"q", "spin", "eradius", "ervel", "etag", "cs"};
-  fields_data_atom = {"id", "type", "q", "spin", "eradius", "etag", "cs", "x"};
+  fields_border = {"q", "espin", "eradius", "etag"};
+  fields_border_vel = {"q", "espin", "eradius", "etag", "ervel", "cs"};
+  fields_exchange = {"q", "espin", "eradius", "ervel", "etag", "cs"};
+  fields_restart = {"q", "espin", "eradius", "ervel", "etag", "cs"};
+  fields_create = {"q", "espin", "eradius", "ervel", "etag", "cs"};
+  fields_data_atom = {"id", "type", "q", "espin", "eradius", "etag", "cs", "x"};
   fields_data_vel = {"id", "v", "ervel"};
 
   setup_fields();
@@ -107,7 +107,8 @@ void AtomVecWavepacket::data_atom_post(int ilocal)
 
 int AtomVecWavepacket::property_atom(const std::string &name)
 {
-  if (name == "spin") return 0;
+  if (name == "espin") return 0;
+  if (name == "spin") return 0;    // backward compatibility
   if (name == "eradius") return 1;
   if (name == "ervel") return 2;
   if (name == "erforce") return 3;
diff --git a/src/AWPMD/fix_nve_awpmd.cpp b/src/AWPMD/fix_nve_awpmd.cpp
index c37feb2ede..f9931d5302 100644
--- a/src/AWPMD/fix_nve_awpmd.cpp
+++ b/src/AWPMD/fix_nve_awpmd.cpp
@@ -61,7 +61,7 @@ void FixNVEAwpmd::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 
   awpmd_pair=dynamic_cast<PairAWPMDCut *>(force->pair);
   awpmd_pair->wpmd->norm_needed=1;
diff --git a/src/BOCS/fix_bocs.cpp b/src/BOCS/fix_bocs.cpp
index 3083286be8..de55019be0 100644
--- a/src/BOCS/fix_bocs.cpp
+++ b/src/BOCS/fix_bocs.cpp
@@ -42,13 +42,15 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 
 static const char cite_user_bocs_package[] =
-  "BOCS package:\n\n"
+  "BOCS package: doi:10.1021/acs.jpcb.7b09993\n\n"
   "@Article{Dunn2018,\n"
-  " author = {NJH Dunn, KM Lebold, MR DeLyser, JF Rudzinski, WG Noid},\n"
-  " title = {BOCS: Bottom-Up Open-Source Coarse-Graining Software},\n"
-  " journal = {J. Phys. Chem. B},\n"
+  " author = {N. J. H. Dunn and K. M. Lebold and M. R. {DeLyser} and\n"
+  "    J. F. Rudzinski and W. G. Noid},\n"
+  " title = {{BOCS}: Bottom-Up Open-Source Coarse-Graining Software},\n"
+  " journal = {J.~Phys.\\ Chem.~B},\n"
   " year =    2018,\n"
   " volume =  122,\n"
+  " number =  13,\n"
   " pages =   {3363--3377}\n"
   "}\n\n";
 
@@ -489,7 +491,7 @@ void FixBocs::init()
   {
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -589,8 +591,8 @@ void FixBocs::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
diff --git a/src/BODY/compute_body_local.cpp b/src/BODY/compute_body_local.cpp
index 7d48b0770f..d3d28a7ea0 100644
--- a/src/BODY/compute_body_local.cpp
+++ b/src/BODY/compute_body_local.cpp
@@ -53,7 +53,7 @@ ComputeBodyLocal::ComputeBodyLocal(LAMMPS *lmp, int narg, char **arg) :
     }
   }
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Compute body/local requires atom style body");
   bptr = avec->bptr;
 
diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp
index 3f97c2c82f..084b715b25 100644
--- a/src/BODY/compute_temp_body.cpp
+++ b/src/BODY/compute_temp_body.cpp
@@ -87,7 +87,7 @@ void ComputeTempBody::init()
 {
   // error check
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Compute temp/body requires atom style body");
 
diff --git a/src/BODY/fix_nh_body.cpp b/src/BODY/fix_nh_body.cpp
index ba46bce2ac..2b462f1f4c 100644
--- a/src/BODY/fix_nh_body.cpp
+++ b/src/BODY/fix_nh_body.cpp
@@ -37,7 +37,7 @@ FixNHBody::FixNHBody(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNHBody::init()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,
                "Compute nvt/nph/npt body requires atom style body");
diff --git a/src/BODY/fix_nve_body.cpp b/src/BODY/fix_nve_body.cpp
index f731bed81e..a0c2430f18 100644
--- a/src/BODY/fix_nve_body.cpp
+++ b/src/BODY/fix_nve_body.cpp
@@ -30,7 +30,7 @@ FixNVEBody::FixNVEBody(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEBody::init()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Fix nve/body requires atom style body");
 
   // check that all particles are bodies
diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp
index 47467f9d42..be1d89468b 100644
--- a/src/BODY/fix_wall_body_polygon.cpp
+++ b/src/BODY/fix_wall_body_polygon.cpp
@@ -179,13 +179,13 @@ void FixWallBodyPolygon::init()
 {
   dt = update->dt;
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Pair body/rounded/polygon requires atom style body");
   if (strcmp(avec->bptr->style,"rounded/polygon") != 0)
     error->all(FLERR,"Pair body/rounded/polygon requires "
                "body style rounded/polygon");
-  bptr = dynamic_cast<BodyRoundedPolygon *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolygon *>(avec->bptr);
 
   // set pairstyle from body/polygonular pair style
 
diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp
index 2e503640d8..f739d9d682 100644
--- a/src/BODY/fix_wall_body_polyhedron.cpp
+++ b/src/BODY/fix_wall_body_polyhedron.cpp
@@ -184,13 +184,13 @@ void FixWallBodyPolyhedron::init()
 {
   dt = update->dt;
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Pair body/rounded/polyhedron requires atom style body");
   if (strcmp(avec->bptr->style,"rounded/polyhedron") != 0)
     error->all(FLERR,"Pair body/rounded/polyhedron requires "
                "body style rounded/polyhedron");
-  bptr = dynamic_cast<BodyRoundedPolyhedron *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolyhedron *>(avec->bptr);
 
   // set pairstyle from body/polyhedronular pair style
 
diff --git a/src/BODY/pair_body_nparticle.cpp b/src/BODY/pair_body_nparticle.cpp
index df2c6c1d23..d056dd2840 100644
--- a/src/BODY/pair_body_nparticle.cpp
+++ b/src/BODY/pair_body_nparticle.cpp
@@ -416,11 +416,11 @@ void PairBodyNparticle::coeff(int narg, char **arg)
 
 void PairBodyNparticle::init_style()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Pair body/nparticle requires atom style body");
   if (strcmp(avec->bptr->style,"nparticle") != 0)
     error->all(FLERR,"Pair body/nparticle requires body style nparticle");
-  bptr = dynamic_cast<BodyNparticle *>( avec->bptr);
+  bptr = dynamic_cast<BodyNparticle *>(avec->bptr);
 
   neighbor->add_request(this);
 }
diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp
index 7485cf4b9c..a7a83049a2 100644
--- a/src/BODY/pair_body_rounded_polygon.cpp
+++ b/src/BODY/pair_body_rounded_polygon.cpp
@@ -411,13 +411,13 @@ void PairBodyRoundedPolygon::coeff(int narg, char **arg)
 
 void PairBodyRoundedPolygon::init_style()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Pair body/rounded/polygon requires atom style body");
   if (strcmp(avec->bptr->style,"rounded/polygon") != 0)
     error->all(FLERR,"Pair body/rounded/polygon requires "
                "body style rounded/polygon");
-  bptr = dynamic_cast<BodyRoundedPolygon *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolygon *>(avec->bptr);
 
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style body/rounded/polygon requires "
diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp
index a9593b5fa2..db8d6baf5d 100644
--- a/src/BODY/pair_body_rounded_polyhedron.cpp
+++ b/src/BODY/pair_body_rounded_polyhedron.cpp
@@ -390,13 +390,13 @@ void PairBodyRoundedPolyhedron::coeff(int narg, char **arg)
 
 void PairBodyRoundedPolyhedron::init_style()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Pair body/rounded/polyhedron requires "
                         "atom style body");
   if (strcmp(avec->bptr->style,"rounded/polyhedron") != 0)
     error->all(FLERR,"Pair body/rounded/polyhedron requires "
                "body style rounded/polyhedron");
-  bptr = dynamic_cast<BodyRoundedPolyhedron *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolyhedron *>(avec->bptr);
 
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style body/rounded/polyhedron requires "
diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp
index b019815cfa..73c2d04728 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/BROWNIAN/fix_brownian.cpp b/src/BROWNIAN/fix_brownian.cpp
index 97c4017a14..9284126676 100644
--- a/src/BROWNIAN/fix_brownian.cpp
+++ b/src/BROWNIAN/fix_brownian.cpp
@@ -70,7 +70,7 @@ void FixBrownian::initial_integrate(int /*vflag */)
       initial_integrate_templated<1, 0, 0>();
     }
   }
-  }
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -126,4 +126,4 @@ template <int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void FixBrownian::initial_int
       v[i][2] = dz / dt;
     }
   }
-  }
+}
diff --git a/src/BROWNIAN/fix_brownian_asphere.cpp b/src/BROWNIAN/fix_brownian_asphere.cpp
index 63b618ea2c..46c58e7877 100644
--- a/src/BROWNIAN/fix_brownian_asphere.cpp
+++ b/src/BROWNIAN/fix_brownian_asphere.cpp
@@ -157,7 +157,7 @@ void FixBrownianAsphere::initial_integrate(int /*vflag */)
       }
     }
   }
-  }
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -296,5 +296,4 @@ void FixBrownianAsphere::initial_integrate_templated()
       }
     }
   }
-
-  }
+}
diff --git a/src/BROWNIAN/fix_brownian_sphere.cpp b/src/BROWNIAN/fix_brownian_sphere.cpp
index 763d20fdd7..5a20c4c0ec 100644
--- a/src/BROWNIAN/fix_brownian_sphere.cpp
+++ b/src/BROWNIAN/fix_brownian_sphere.cpp
@@ -85,7 +85,7 @@ void FixBrownianSphere::initial_integrate(int /*vflag */)
       initial_integrate_templated<1, 0, 0, 0>();
     }
   }
-  }
+}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/CG-DNA/fix_nve_dot.cpp b/src/CG-DNA/fix_nve_dot.cpp
index 3806e452c3..47506874a7 100644
--- a/src/CG-DNA/fix_nve_dot.cpp
+++ b/src/CG-DNA/fix_nve_dot.cpp
@@ -37,7 +37,7 @@ FixNVEDot::FixNVEDot(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEDot::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/dot requires atom style ellipsoid");
 
diff --git a/src/CG-DNA/fix_nve_dotc_langevin.cpp b/src/CG-DNA/fix_nve_dotc_langevin.cpp
index 8ca4acf510..0c48df32ce 100644
--- a/src/CG-DNA/fix_nve_dotc_langevin.cpp
+++ b/src/CG-DNA/fix_nve_dotc_langevin.cpp
@@ -89,7 +89,7 @@ void FixNVEDotcLangevin::init()
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
 
   if (!avec)
     error->all(FLERR,"Fix nve/dotc/langevin requires atom style ellipsoid");
diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp
index a201a5ccf7..73386f3fe4 100644
--- a/src/CG-DNA/pair_oxdna_excv.cpp
+++ b/src/CG-DNA/pair_oxdna_excv.cpp
@@ -139,7 +139,7 @@ void PairOxdnaExcv::compute(int eflag, int vflag)
   int newton_pair = force->newton_pair;
   int *alist,*blist,*numneigh,**firstneigh;
 
-  auto avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  auto avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   AtomVecEllipsoid::Bonus *bonus = avec->bonus;
   int *ellipsoid = atom->ellipsoid;
 
diff --git a/src/CG-SPICA/angle_spica.cpp b/src/CG-SPICA/angle_spica.cpp
index d25779d60c..ff19f29b75 100644
--- a/src/CG-SPICA/angle_spica.cpp
+++ b/src/CG-SPICA/angle_spica.cpp
@@ -21,17 +21,17 @@
 
 #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_spica_common.h"
 
@@ -43,7 +43,12 @@ using namespace LJSPICAParms;
 
 /* ---------------------------------------------------------------------- */
 
-AngleSPICA::AngleSPICA(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;
+}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/CG-SPICA/pair_lj_spica.cpp b/src/CG-SPICA/pair_lj_spica.cpp
index 6a14d12146..32af30cd2b 100644
--- a/src/CG-SPICA/pair_lj_spica.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
@@ -19,15 +18,15 @@
 
 #include "pair_lj_spica.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
-#include "force.h"
-#include "neigh_list.h"
-#include "memory.h"
 #include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
 
+#include <cmath>
+#include <cstring>
 
 #define LMP_NEED_SPICA_FIND_LJ_TYPE 1
 #include "lj_spica_common.h"
@@ -37,7 +36,9 @@ using namespace LJSPICAParms;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJSPICA::PairLJSPICA(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;
@@ -71,6 +72,7 @@ PairLJSPICA::~PairLJSPICA()
   }
 }
 
+// clang-format off
 /* ---------------------------------------------------------------------- */
 
 void PairLJSPICA::compute(int eflag, int vflag)
diff --git a/src/CG-SPICA/pair_lj_spica_coul_long.cpp b/src/CG-SPICA/pair_lj_spica_coul_long.cpp
index 416561c3a1..968f1aad74 100644
--- a/src/CG-SPICA/pair_lj_spica_coul_long.cpp
+++ b/src/CG-SPICA/pair_lj_spica_coul_long.cpp
@@ -46,7 +46,10 @@ using namespace LJSPICAParms;
 
 /* ---------------------------------------------------------------------- */
 
-PairLJSPICACoulLong::PairLJSPICACoulLong(LAMMPS *lmp) : Pair(lmp)
+PairLJSPICACoulLong::PairLJSPICACoulLong(LAMMPS *lmp) :
+    Pair(lmp), cut_lj(nullptr), cut_ljsq(nullptr), epsilon(nullptr), sigma(nullptr), lj1(nullptr),
+    lj2(nullptr), lj3(nullptr), lj4(nullptr), offset(nullptr), lj_type(nullptr), rminsq(nullptr),
+    emin(nullptr)
 {
   ewaldflag = pppmflag = 1;
   respa_enable = 0;
@@ -550,8 +553,8 @@ void PairLJSPICACoulLong::write_data_all(FILE *fp)
 
 /* ---------------------------------------------------------------------- */
 
-double PairLJSPICACoulLong::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;
diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp
index f86ba3b035..d6348bafa7 100644
--- a/src/CLASS2/pair_lj_class2.cpp
+++ b/src/CLASS2/pair_lj_class2.cpp
@@ -513,6 +513,7 @@ double PairLJClass2::init_one(int i, int j)
         pow(sigma[j][j], 3.0) / (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0));
     sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0);
     cut[i][j] = mix_distance(cut[i][i], cut[j][j]);
+    did_mix = true;
   }
 
   lj1[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j], 9.0);
diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp
index c78d9a99e3..6b5ffe9e65 100644
--- a/src/CLASS2/pair_lj_class2_coul_cut.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp
@@ -277,6 +277,7 @@ double PairLJClass2CoulCut::init_one(int i, int j)
     sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0);
     cut_lj[i][j] = mix_distance(cut_lj[i][i], cut_lj[j][j]);
     cut_coul[i][j] = mix_distance(cut_coul[i][i], cut_coul[j][j]);
+    did_mix = true;
   }
 
   double cut = MAX(cut_lj[i][j], cut_coul[i][j]);
diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index 03b1378920..839586abcf 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -711,6 +711,7 @@ double PairLJClass2CoulLong::init_one(int i, int j)
         pow(sigma[j][j], 3.0) / (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0));
     sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0);
     cut_lj[i][j] = mix_distance(cut_lj[i][i], cut_lj[j][j]);
+    did_mix = true;
   }
 
   double cut = MAX(cut_lj[i][j], cut_coul);
diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp
index d24a65a821..69af4ae769 100644
--- a/src/COLLOID/pair_brownian_poly.cpp
+++ b/src/COLLOID/pair_brownian_poly.cpp
@@ -362,7 +362,7 @@ void PairBrownianPoly::init_style()
         error->all(FLERR,
                    "Cannot use multiple fix wall commands with pair brownian");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp
index 1267d42f1f..7e15bc563a 100644
--- a/src/COLLOID/pair_lubricate.cpp
+++ b/src/COLLOID/pair_lubricate.cpp
@@ -563,7 +563,7 @@ void PairLubricate::init_style()
   for (int i = 0; i < modify->nfix; i++) {
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
       shearing = flagdeform = 1;
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using pair lubricate with inconsistent "
                    "fix deform remap option");
     }
@@ -572,7 +572,7 @@ void PairLubricate::init_style()
         error->all(FLERR,
                    "Cannot use multiple fix wall commands with pair lubricate");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricateU.cpp b/src/COLLOID/pair_lubricateU.cpp
index aa83a53ce4..f263b18a86 100644
--- a/src/COLLOID/pair_lubricateU.cpp
+++ b/src/COLLOID/pair_lubricateU.cpp
@@ -1801,7 +1801,7 @@ void PairLubricateU::init_style()
                    "Cannot use multiple fix wall commands with "
                    "pair lubricateU");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricateU_poly.cpp b/src/COLLOID/pair_lubricateU_poly.cpp
index 1fad75a68c..7598baa88e 100644
--- a/src/COLLOID/pair_lubricateU_poly.cpp
+++ b/src/COLLOID/pair_lubricateU_poly.cpp
@@ -1165,7 +1165,7 @@ void PairLubricateUPoly::init_style()
                    "Cannot use multiple fix wall commands with "
                    "pair lubricateU");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricate_poly.cpp b/src/COLLOID/pair_lubricate_poly.cpp
index 38ec073f48..8ce3e8e110 100644
--- a/src/COLLOID/pair_lubricate_poly.cpp
+++ b/src/COLLOID/pair_lubricate_poly.cpp
@@ -463,7 +463,7 @@ void PairLubricatePoly::init_style()
   for (int i = 0; i < modify->nfix; i++) {
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
       shearing = flagdeform = 1;
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using pair lubricate with inconsistent "
                    "fix deform remap option");
     }
@@ -473,15 +473,15 @@ void PairLubricatePoly::init_style()
                    "Cannot use multiple fix wall commands with "
                    "pair lubricate/poly");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
 
     if (strstr(modify->fix[i]->style,"wall") != nullptr) {
       flagwall = 1; // Walls exist
-      if ((dynamic_cast<FixWall *>( modify->fix[i]))->xflag) {
+      if ((dynamic_cast<FixWall *>(modify->fix[i]))->xflag) {
         flagwall = 2; // Moving walls exist
-        wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+        wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       }
     }
   }
@@ -539,7 +539,7 @@ void PairLubricatePoly::init_style()
   for (int i = 0; i < modify->nfix; i++)
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
       shearing = 1;
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using pair lubricate/poly with inconsistent "
                    "fix deform remap option");
     }
diff --git a/src/COLVARS/colvarproxy_lammps.h b/src/COLVARS/colvarproxy_lammps.h
index 3ff713713f..338f64fa86 100644
--- a/src/COLVARS/colvarproxy_lammps.h
+++ b/src/COLVARS/colvarproxy_lammps.h
@@ -101,7 +101,8 @@ class colvarproxy_lammps : public colvarproxy {
   void log(std::string const &message) override;
   void error(std::string const &message) override;
 
-  cvm::rvector position_distance(cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) const override;
+  cvm::rvector position_distance(cvm::atom_pos const &pos1,
+                                 cvm::atom_pos const &pos2) const override;
 
   cvm::real rand_gaussian(void) override { return _random->gaussian(); };
 
diff --git a/src/COMPRESS/gz_file_writer.cpp b/src/COMPRESS/gz_file_writer.cpp
index d53576b9c2..a796568e70 100644
--- a/src/COMPRESS/gz_file_writer.cpp
+++ b/src/COMPRESS/gz_file_writer.cpp
@@ -21,7 +21,7 @@
 
 using namespace LAMMPS_NS;
 
-GzFileWriter::GzFileWriter() :  compression_level(Z_BEST_COMPRESSION), gzFp(nullptr) {}
+GzFileWriter::GzFileWriter() : compression_level(Z_BEST_COMPRESSION), gzFp(nullptr) {}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/COMPRESS/zstd_file_writer.cpp b/src/COMPRESS/zstd_file_writer.cpp
index f2f64fcc1c..2485074ad9 100644
--- a/src/COMPRESS/zstd_file_writer.cpp
+++ b/src/COMPRESS/zstd_file_writer.cpp
@@ -24,7 +24,7 @@
 using namespace LAMMPS_NS;
 
 ZstdFileWriter::ZstdFileWriter() :
-     compression_level(0), checksum_flag(1), cctx(nullptr), fp(nullptr)
+    compression_level(0), checksum_flag(1), cctx(nullptr), fp(nullptr)
 {
   out_buffer_size = ZSTD_CStreamOutSize();
   out_buffer = new char[out_buffer_size];
diff --git a/src/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/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index 67bb9f7dc3..23dee2f38d 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -15,19 +15,23 @@
 
 #include "atom.h"
 #include "citeme.h"
+#include "error.h"
+#include "force.h"
+#include "pair.h"
+#include "pair_hybrid.h"
 
 #include <cmath>
 
 using namespace LAMMPS_NS;
 
 static const char cite_user_dielectric_package[] =
-    "DIELECTRIC package:\n\n"
+    "DIELECTRIC package: doi:10.1016/j.cpc.2019.03.006\n\n"
     "@Article{TrungCPC19,\n"
-    " author = {Trung Dac Nguyen, Honghao Li, Debarshee Bagchi,"
-    " Francisco J. Solis, Monica Olvera de la Cruz,\n"
-    " title = {Incorporating surface polarization effects into large-scale"
-    " coarse-grained Molecular Dynamics simulation},\n"
-    " journal = {Comp.~Phys.~Comm.},\n"
+    " author = {Trung Dac Nguyen and Honghao Li and Debarshee Bagchi and"
+    "   Francisco J. Solis and Olvera de la Cruz, Monica}\n"
+    " title = {Incorporating Surface Polarization Effects Into Large-Scale\n"
+    "   Coarse-Grained Molecular Dynamics Simulation},\n"
+    " journal = {Comput.\\ Phys.\\ Commun.},\n"
     " year =    2019,\n"
     " volume =  241,\n"
     " pages =   {80--91}\n"
@@ -87,6 +91,43 @@ AtomVecDielectric::AtomVecDielectric(LAMMPS *_lmp) : AtomVec(_lmp)
   bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void AtomVecDielectric::init()
+{
+  AtomVec::init();
+
+  // since atom style dielectric modifies the charge q, it will produce incorrect results
+  // with pair styles using coulomb without dielectric support.
+
+  std::string pair_style(force->pair_style);
+  if ((pair_style != "none") && (pair_style != "zero") &&
+      !utils::strmatch(force->pair_style, "/dielectric")) {
+    bool mismatch = false;
+    if (utils::strmatch(force->pair_style, "^reaxff")) mismatch = true;
+    if (utils::strmatch(force->pair_style, "^comb")) mismatch = true;
+    if (utils::strmatch(force->pair_style, "coul")) mismatch = true;
+    if (utils::strmatch(force->pair_style, "tip4p")) mismatch = true;
+    if (utils::strmatch(force->pair_style, "dipole")) mismatch = true;
+
+    if (utils::strmatch(force->pair_style, "^hybrid")) {
+      auto hybrid = dynamic_cast<PairHybrid *>(force->pair);
+      if (hybrid) {
+        for (int i = 0; i < hybrid->nstyles; i++) {
+          if (utils::strmatch(hybrid->keywords[i], "^reaxff")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i], "^comb")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i], "coul")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i], "tip4p")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i], "dipole")) mismatch = true;
+        }
+      }
+    }
+    if (mismatch)
+      error->all(FLERR, "Pair style {} is not compatible with atom style {}", pair_style,
+                 atom->get_style());
+  }
+}
+
 /* ----------------------------------------------------------------------
    set local copies of all grow ptrs used by this class, except defaults
    needed in replicate when 2 atom classes exist and it calls pack_restart()
@@ -147,6 +188,24 @@ void AtomVecDielectric::data_atom_post(int ilocal)
   mu_one[3] = sqrt(mu_one[0] * mu_one[0] + mu_one[1] * mu_one[1] + mu_one[2] * mu_one[2]);
 }
 
+/* ----------------------------------------------------------------------
+   restore original data for writing the data file
+------------------------------------------------------------------------- */
+
+void AtomVecDielectric::pack_data_pre(int ilocal)
+{
+  atom->q[ilocal] = q_unscaled[ilocal];
+}
+
+/* ----------------------------------------------------------------------
+   undo restore and get back to post read data state
+------------------------------------------------------------------------- */
+
+void AtomVecDielectric::pack_data_post(int ilocal)
+{
+  atom->q[ilocal] /= epsilon[ilocal];
+}
+
 /* ----------------------------------------------------------------------
    initialize other atom quantities after AtomVec::unpack_restart()
 ------------------------------------------------------------------------- */
diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h
index 071f790772..77b6001896 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.h
+++ b/src/DIELECTRIC/atom_vec_dielectric.h
@@ -31,12 +31,15 @@ class AtomVecDielectric : public AtomVec {
  public:
   AtomVecDielectric(class LAMMPS *);
 
+  void init() override;
   void grow_pointers() override;
   void create_atom_post(int) override;
   void data_atom_post(int) override;
   void unpack_restart_init(int) override;
   int property_atom(const std::string &) override;
   void pack_property_atom(int, double *, int, int) override;
+  void pack_data_pre(int) override;
+  void pack_data_post(int) override;
 
  protected:
   int *num_bond, *num_angle, *num_dihedral, *num_improper;
diff --git a/src/DIELECTRIC/msm_dielectric.cpp b/src/DIELECTRIC/msm_dielectric.cpp
index 3217c8dbad..d371a5c0ff 100644
--- a/src/DIELECTRIC/msm_dielectric.cpp
+++ b/src/DIELECTRIC/msm_dielectric.cpp
@@ -58,7 +58,7 @@ void MSMDielectric::init()
 {
   MSM::init();
 
-  avec = dynamic_cast<AtomVecDielectric *>( atom->style_match("dielectric"));
+  avec = dynamic_cast<AtomVecDielectric *>(atom->style_match("dielectric"));
   if (!avec) error->all(FLERR,"msm/dielectric requires atom style dielectric");
 }
 
diff --git a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
index aaa39f6aea..912f0fd2e5 100644
--- a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
@@ -35,10 +35,10 @@ static constexpr double EPSILON = 1.0e-6;
 
 /* ---------------------------------------------------------------------- */
 
-PairCoulCutDielectric::PairCoulCutDielectric(LAMMPS *_lmp) : PairCoulCut(_lmp)
+PairCoulCutDielectric::PairCoulCutDielectric(LAMMPS *_lmp) : PairCoulCut(_lmp), efield(nullptr)
 {
-  efield = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -54,7 +54,7 @@ void PairCoulCutDielectric::compute(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double rsq, r2inv, rinv, forcecoul, factor_coul, efield_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
@@ -75,9 +75,7 @@ void PairCoulCutDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
@@ -137,16 +135,9 @@ void PairCoulCutDielectric::compute(int eflag, int vflag)
         efield[i][1] += dely * efield_i;
         efield[i][2] += delz * efield_i;
 
-        if (newton_pair && j >= nlocal) {
-          fpair_j = factor_coul * eps[j] * forcecoul * r2inv;
-          f[j][0] -= delx * fpair_j;
-          f[j][1] -= dely * fpair_j;
-          f[j][2] -= delz * fpair_j;
-        }
-
         if (eflag) {
-          ecoul = factor_coul * qqrd2e * scale[itype][jtype] * qtmp * q[j] * (etmp + eps[j]) * rinv;
-          ecoul *= 0.5;
+          ecoul = factor_coul * qqrd2e * scale[itype][jtype] * qtmp * q[j] * 0.5 * (etmp + eps[j]) *
+              rinv;
         }
         if (evflag) ev_tally_full(i, 0.0, ecoul, fpair_i, delx, dely, delz);
       }
diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
index 620f0cca34..991135199e 100644
--- a/src/DIELECTRIC/pair_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
@@ -36,10 +36,11 @@ using MathConst::MY_PIS;
 
 /* ---------------------------------------------------------------------- */
 
-PairCoulLongDielectric::PairCoulLongDielectric(LAMMPS *_lmp) : PairCoulLong(_lmp)
+PairCoulLongDielectric::PairCoulLongDielectric(LAMMPS *_lmp) : PairCoulLong(_lmp), efield(nullptr)
 {
-  efield = nullptr;
   nmax = 0;
+  single_enable = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -55,15 +56,11 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum, itable, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double fraction, table;
-  double r, r2inv, forcecoul, factor_coul;
+  double r, rsq, r2inv, forcecoul, factor_coul;
   double grij, expm2, prefactor, t, erfc, prefactorE, efield_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
-  double rsq;
-
-  ecoul = 0.0;
-  ev_init(eflag, vflag);
 
   if (atom->nmax > nmax) {
     memory->destroy(efield);
@@ -71,17 +68,18 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
     memory->create(efield, nmax, 3, "pair:efield");
   }
 
+  ecoul = 0.0;
+  ev_init(eflag, vflag);
+
   double **x = atom->x;
   double **f = atom->f;
   double *q = atom->q;
+  double *eps = atom->epsilon;
   double **norm = atom->mu;
   double *curvature = atom->curvature;
   double *area = atom->area;
-  double *eps = atom->epsilon;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
@@ -103,6 +101,7 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
     jnum = numneigh[i];
 
     // self term Eq. (55) for I_{ii} and Eq. (52) and in Barros et al
+
     double curvature_threshold = sqrt(area[i]);
     if (curvature[i] < curvature_threshold) {
       double sf = curvature[i] / (4.0 * MY_PIS * curvature_threshold) * area[i] * q[i];
@@ -169,23 +168,16 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
         efield[i][1] += dely * efield_i;
         efield[i][2] += delz * efield_i;
 
-        if (newton_pair && j >= nlocal) {
-          fpair_j = eps[j] * forcecoul * r2inv;
-          f[j][0] -= delx * fpair_j;
-          f[j][1] -= dely * fpair_j;
-          f[j][2] -= delz * fpair_j;
-        }
-
         if (eflag) {
           if (!ncoultablebits || rsq <= tabinnersq)
-            ecoul = prefactor * (etmp + eps[j]) * erfc;
+            ecoul = prefactor * 0.5 * (etmp + eps[j]) * erfc;
           else {
             table = etable[itable] + fraction * detable[itable];
-            ecoul = scale[itype][jtype] * qtmp * q[j] * (etmp + eps[j]) * table;
+            ecoul = scale[itype][jtype] * qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
           }
-          ecoul *= 0.5;
           if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
-        }
+        } else
+          ecoul = 0.0;
 
         if (evflag) ev_tally_full(i, 0.0, ecoul, fpair_i, delx, dely, delz);
       }
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
index 517fbc481a..2234ef1e83 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
@@ -40,6 +40,7 @@ PairLJCutCoulCutDielectric::PairLJCutCoulCutDielectric(LAMMPS *_lmp) : PairLJCut
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -56,8 +57,8 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
-  double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
+  double fpair_i;
+  double rsq, rinv, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
 
   if (atom->nmax > nmax) {
@@ -79,10 +80,8 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
@@ -95,15 +94,16 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     qtmp = q[i];
+    etmp = eps[i];
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
-    etmp = eps[i];
     itype = type[i];
     jlist = firstneigh[i];
     jnum = numneigh[i];
 
     // self term Eq. (55) for I_{ii} and Eq. (52) and in Barros et al
+
     double curvature_threshold = sqrt(area[i]);
     if (curvature[i] < curvature_threshold) {
       double sf = curvature[i] / (4.0 * MY_PIS * curvature_threshold) * area[i] * q[i];
@@ -114,7 +114,7 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
       efield[i][0] = efield[i][1] = efield[i][2] = 0;
     }
 
-    epot[i] = 0;
+    epot[i] = 0.0;
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
@@ -130,9 +130,10 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
 
       if (rsq < cutsq[itype][jtype]) {
         r2inv = 1.0 / rsq;
+        rinv = sqrt(r2inv);
 
         if (rsq < cut_coulsq[itype][jtype] && rsq > EPSILON) {
-          efield_i = qqrd2e * q[j] * sqrt(r2inv);
+          efield_i = qqrd2e * q[j] * rinv;
           forcecoul = qtmp * efield_i;
           epot_i = efield_i;
         } else
@@ -156,19 +157,11 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
 
         epot[i] += epot_i;
 
-        if (newton_pair && j >= nlocal) {
-          fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
-          f[j][0] -= delx * fpair_j;
-          f[j][1] -= dely * fpair_j;
-          f[j][2] -= delz * fpair_j;
-        }
-
         if (eflag) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * sqrt(r2inv);
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv;
           } else
             ecoul = 0.0;
-          ecoul *= 0.5;
           if (rsq < cut_ljsq[itype][jtype]) {
             evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
             evdwl *= factor_lj;
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
index 814215872b..46b032a369 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
@@ -40,6 +40,7 @@ PairLJCutCoulDebyeDielectric::PairLJCutCoulDebyeDielectric(LAMMPS *_lmp) : PairL
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -56,7 +57,7 @@ void PairLJCutCoulDebyeDielectric::compute(int eflag, int vflag)
 {
   int i, j, ii, jj, inum, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
   double r, rinv, screening;
   int *ilist, *jlist, *numneigh, **firstneigh;
@@ -80,10 +81,8 @@ void PairLJCutCoulDebyeDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
@@ -159,19 +158,11 @@ void PairLJCutCoulDebyeDielectric::compute(int eflag, int vflag)
         efield[i][2] += delz * efield_i;
         epot[i] += epot_i;
 
-        if (newton_pair && j >= nlocal) {
-          fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
-          f[j][0] -= delx * fpair_j;
-          f[j][1] -= dely * fpair_j;
-          f[j][2] -= delz * fpair_j;
-        }
-
         if (eflag) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * rinv * screening;
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv * screening;
           } else
             ecoul = 0.0;
-          ecoul *= 0.5;
           if (rsq < cut_ljsq[itype][jtype]) {
             evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
             evdwl *= factor_lj;
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
index dad8d74617..2bd02b500e 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
@@ -45,6 +45,7 @@ PairLJCutCoulLongDielectric::PairLJCutCoulLongDielectric(LAMMPS *_lmp) : PairLJC
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -61,12 +62,11 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
 {
   int i, ii, j, jj, inum, jnum, itype, jtype, itable;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double fraction, table;
-  double r, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
+  double r, rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
   double grij, expm2, prefactor, t, erfc, prefactorE, efield_i, epot_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
-  double rsq;
 
   evdwl = ecoul = 0.0;
   ev_init(eflag, vflag);
@@ -87,10 +87,8 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
@@ -123,7 +121,7 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
       efield[i][0] = efield[i][1] = efield[i][2] = 0;
     }
 
-    epot[i] = 0;
+    epot[i] = 0.0;
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
@@ -196,23 +194,14 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
 
         epot[i] += epot_i;
 
-        if (newton_pair && j >= nlocal) {
-
-          fpair_j = (forcecoul * eps[j] + factor_lj * forcelj) * r2inv;
-          f[j][0] -= delx * fpair_j;
-          f[j][1] -= dely * fpair_j;
-          f[j][2] -= delz * fpair_j;
-        }
-
         if (eflag) {
           if (rsq < cut_coulsq) {
             if (!ncoultablebits || rsq <= tabinnersq)
-              ecoul = prefactor * (etmp + eps[j]) * erfc;
+              ecoul = prefactor * 0.5 * (etmp + eps[j]) * erfc;
             else {
               table = etable[itable] + fraction * detable[itable];
-              ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
+              ecoul = qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
             }
-            ecoul *= 0.5;
             if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
           } else
             ecoul = 0.0;
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
index 0c66f52a4f..d5cedd7713 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
@@ -47,6 +47,7 @@ PairLJCutCoulMSMDielectric::PairLJCutCoulMSMDielectric(LAMMPS *_lmp) : PairLJCut
   nmax = 0;
   ftmp = nullptr;
   efield = nullptr;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -63,7 +64,7 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
 {
   int i, ii, j, jj, inum, jnum, itype, jtype, itable;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double fraction, table;
   double r, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
   double egamma, fgamma, prefactor, prefactorE, efield_i;
@@ -106,10 +107,8 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
   double *curvature = atom->curvature;
   double *area = atom->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   inum = list->inum;
@@ -208,12 +207,6 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
           efield[i][1] += dely * efield_i;
           efield[i][2] += delz * efield_i;
 
-          if (newton_pair && j >= nlocal) {
-            fpair_j = (forcecoul * eps[j] + factor_lj * forcelj) * r2inv;
-            f[j][0] -= delx * fpair_j;
-            f[j][1] -= dely * fpair_j;
-            f[j][2] -= delz * fpair_j;
-          }
         } else {
 
           // separate LJ and Coulombic forces
@@ -223,11 +216,6 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
           f[i][0] += delx * fpair;
           f[i][1] += dely * fpair;
           f[i][2] += delz * fpair;
-          if (newton_pair) {
-            f[j][0] -= delx * fpair;
-            f[j][1] -= dely * fpair;
-            f[j][2] -= delz * fpair;
-          }
 
           fpair_i = (forcecoul * etmp) * r2inv;
           ftmp[i][0] += delx * fpair_i;
@@ -238,22 +226,15 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
           efield[i][0] += delx * efield_i;
           efield[i][1] += dely * efield_i;
           efield[i][2] += delz * efield_i;
-
-          if (newton_pair && j >= nlocal) {
-            fpair_j = (forcecoul * eps[j]) * r2inv;
-            ftmp[j][0] -= delx * fpair_j;
-            ftmp[j][1] -= dely * fpair_j;
-            ftmp[j][2] -= delz * fpair_j;
-          }
         }
 
         if (eflag) {
           if (rsq < cut_coulsq) {
             if (!ncoultablebits || rsq <= tabinnersq)
-              ecoul = prefactor * (etmp + eps[j]) * egamma;
+              ecoul = prefactor * 0.5 * (etmp + eps[j]) * egamma;
             else {
               table = etable[itable] + fraction * detable[itable];
-              ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
+              ecoul = qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
             }
             if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
           } else
diff --git a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
index f99f6438ea..189bc78f20 100644
--- a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
@@ -45,6 +45,7 @@ PairLJLongCoulLongDielectric::PairLJLongCoulLongDielectric(LAMMPS *_lmp) : PairL
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ----------------------------------------------------------------------
@@ -97,21 +98,19 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag)
   double *curvature = avec->curvature;
   double *area = avec->area;
   int *type = atom->type;
-  int nlocal = atom->nlocal;
   double *special_coul = force->special_coul;
   double *special_lj = force->special_lj;
-  int newton_pair = force->newton_pair;
   double qqrd2e = force->qqrd2e;
 
   int i, j, itype, jtype, itable;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz;
   int order1 = ewald_order & (1 << 1), order6 = ewald_order & (1 << 6);
   int *ineigh, *ineighn, *jneigh, *jneighn, ni;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double fraction, table;
   double *cut_ljsqi, *lj1i, *lj2i, *lj3i, *lj4i, *offseti;
   double grij, expm2, prefactor, t, erfc, prefactorE, efield_i, epot_i;
-  double r, rsq, r2inv, force_coul, force_lj, factor_coul, factor_lj;
+  double r, rsq, r2inv, force_coul, force_lj, factor_coul;
   double g2 = g_ewald_6 * g_ewald_6, g6 = g2 * g2 * g2, g8 = g6 * g2;
   double xi[3];
 
@@ -150,7 +149,6 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag)
     for (; jneigh < jneighn; ++jneigh) {    // loop over neighbors
       j = *jneigh;
       ni = sbmask(j);
-      factor_lj = special_lj[sbmask(j)];
       factor_coul = special_coul[sbmask(j)];
       j &= NEIGHMASK;
 
@@ -268,23 +266,14 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag)
 
       epot[i] += epot_i;
 
-      if (newton_pair && j >= nlocal) {
-
-        fpair_j = (force_coul * eps[j] + factor_lj * force_lj) * r2inv;
-        f[j][0] -= delx * fpair_j;
-        f[j][1] -= dely * fpair_j;
-        f[j][2] -= delz * fpair_j;
-      }
-
       if (eflag) {
         if (rsq < cut_coulsq) {
           if (!ncoultablebits || rsq <= tabinnersq)
-            ecoul = prefactor * (etmp + eps[j]) * erfc;
+            ecoul = prefactor * 0.5 * (etmp + eps[j]) * erfc;
           else {
             table = etable[itable] + fraction * detable[itable];
-            ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
+            ecoul = qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
           }
-          ecoul *= 0.5;
           if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
         } else
           ecoul = 0.0;
diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp
index 92bd89ebd9..c063750a75 100644
--- a/src/DIELECTRIC/pppm_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_dielectric.cpp
@@ -61,7 +61,7 @@ PPPMDielectric::PPPMDielectric(LAMMPS *_lmp) : PPPM(_lmp)
   // no warnings about non-neutral systems from qsum_qsq()
   warn_nonneutral = 2;
 
-  avec = dynamic_cast<AtomVecDielectric *>( atom->style_match("dielectric"));
+  avec = dynamic_cast<AtomVecDielectric *>(atom->style_match("dielectric"));
   if (!avec) error->all(FLERR,"pppm/dielectric requires atom style dielectric");
 }
 
diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp
index d4d84e0f62..beb392a3b3 100644
--- a/src/DIELECTRIC/pppm_disp_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp
@@ -72,7 +72,7 @@ PPPMDispDielectric::PPPMDispDielectric(LAMMPS *_lmp) : PPPMDisp(_lmp)
   phi = nullptr;
   potflag = 0;
 
-  avec = dynamic_cast<AtomVecDielectric *>( atom->style_match("dielectric"));
+  avec = dynamic_cast<AtomVecDielectric *>(atom->style_match("dielectric"));
   if (!avec) error->all(FLERR,"pppm/dielectric requires atom style dielectric");
 }
 
diff --git a/src/DIFFRACTION/compute_saed.cpp b/src/DIFFRACTION/compute_saed.cpp
index e21570d76d..ba16b65352 100644
--- a/src/DIFFRACTION/compute_saed.cpp
+++ b/src/DIFFRACTION/compute_saed.cpp
@@ -37,10 +37,10 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 static const char cite_compute_saed_c[] =
-  "compute_saed command: doi:10.1088/0965-0393/21/5/055020\n\n"
+  "compute saed command: doi:10.1088/0965-0393/21/5/055020\n\n"
   "@Article{Coleman13,\n"
-  " author = {S. P. Coleman, D. E. Spearot, L. Capolungo},\n"
-  " title = {Virtual diffraction analysis of Ni [010] symmetric tilt grain boundaries},\n"
+  " author = {S. P. Coleman and D. E. Spearot and L. Capolungo},\n"
+  " title = {Virtual Diffraction Analysis of {Ni} [010] Symmetric Tilt Grain Boundaries},\n"
   " journal = {Modelling and Simulation in Materials Science and Engineering},\n"
   " year =    2013,\n"
   " volume =  21,\n"
diff --git a/src/DIFFRACTION/compute_xrd.cpp b/src/DIFFRACTION/compute_xrd.cpp
index aef4d932a9..153f8fddb5 100644
--- a/src/DIFFRACTION/compute_xrd.cpp
+++ b/src/DIFFRACTION/compute_xrd.cpp
@@ -38,10 +38,10 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 static const char cite_compute_xrd_c[] =
-  "compute_xrd command: doi:10.1088/0965-0393/21/5/055020\n\n"
+  "compute xrd command: doi:10.1088/0965-0393/21/5/055020\n\n"
   "@Article{Coleman13,\n"
-  " author = {S. P. Coleman, D. E. Spearot, L. Capolungo},\n"
-  " title = {Virtual diffraction analysis of Ni [010] symmetric tilt grain boundaries},\n"
+  " author = {S. P. Coleman and D. E. Spearot and L. Capolungo},\n"
+  " title = {Virtual Diffraction Analysis of {Ni} [010] Symmetric Tilt Grain Boundaries},\n"
   " journal = {Modelling and Simulation in Materials Science and Engineering},\n"
   " year =    2013,\n"
   " volume =  21,\n"
diff --git a/src/DIFFRACTION/fix_saed_vtk.cpp b/src/DIFFRACTION/fix_saed_vtk.cpp
index 45b2db9743..64c62164ef 100644
--- a/src/DIFFRACTION/fix_saed_vtk.cpp
+++ b/src/DIFFRACTION/fix_saed_vtk.cpp
@@ -67,7 +67,7 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Compute ID for fix saed/vtk does not exist");
 
   // Check that specified compute is for SAED
-  compute_saed = dynamic_cast<ComputeSAED *>( modify->compute[icompute]);
+  compute_saed = dynamic_cast<ComputeSAED *>(modify->compute[icompute]);
   if (strcmp(compute_saed->style,"saed") != 0)
     error->all(FLERR,"Fix saed/vtk has invalid compute assigned");
 
diff --git a/src/DPD-MESO/pair_edpd.cpp b/src/DPD-MESO/pair_edpd.cpp
index b05f588b7c..13cbed2ece 100644
--- a/src/DPD-MESO/pair_edpd.cpp
+++ b/src/DPD-MESO/pair_edpd.cpp
@@ -41,18 +41,18 @@ using namespace LAMMPS_NS;
 #define EPSILON 1.0e-10
 
 static const char cite_pair_edpd[] =
-  "pair edpd command:\n\n"
+  "pair edpd command: doi:10.1016/j.jcp.2014.02.003\n\n"
   "@Article{ZLi2014_JCP,\n"
-  " author = {Li, Z. and Tang, Y.-H. and Lei, H. and Caswell, B. and Karniadakis, G.E.},\n"
-  " title = {Energy-conserving dissipative particle dynamics with temperature-dependent properties},\n"
+  " author = {Li, Z. and Tang, Y.-H. and Lei, H. and Caswell, B. and Karniadakis, G. E.},\n"
+  " title = {Energy-Conserving Dissipative Particle Dynamics with Temperature-Dependent Properties},\n"
   " journal = {Journal of Computational Physics},\n"
   " year =    {2014},\n"
   " volume =  {265},\n"
   " pages =   {113--127}\n"
   "}\n\n"
   "@Article{ZLi2015_CC,\n"
-  " author = {Li, Z. and Tang, Y.-H. and Li, X. and Karniadakis, G.E.},\n"
-  " title = {Mesoscale modeling of phase transition dynamics of thermoresponsive polymers},\n"
+  " author = {Li, Z. and Tang, Y.-H. and Li, X. and Karniadakis, G. E.},\n"
+  " title = {Mesoscale Modeling of Phase Transition Dynamics of Thermoresponsive Polymers},\n"
   " journal = {Chemical Communications},\n"
   " year =    {2015},\n"
   " volume =  {51},\n"
diff --git a/src/DPD-MESO/pair_mdpd.cpp b/src/DPD-MESO/pair_mdpd.cpp
index ec0a57be15..c08ac2dde3 100644
--- a/src/DPD-MESO/pair_mdpd.cpp
+++ b/src/DPD-MESO/pair_mdpd.cpp
@@ -37,13 +37,14 @@ using namespace LAMMPS_NS;
 #define EPSILON 1.0e-10
 
 static const char cite_pair_mdpd[] =
-  "pair mdpd command:\n\n"
+  "pair mdpd command: doi:10.1063/1.4812366\n\n"
   "@Article{ZLi2013_POF,\n"
-  " author = {Li, Z. and Hu, G.H. and Wang, Z.L. and Ma Y.B. and Zhou, Z.W.},\n"
-  " title = {Three dimensional flow structures in a moving droplet on substrate: a dissipative particle dynamics study},\n"
+  " author = {Li, Z. and Hu, G. H. and Wang, Z. L. and Ma Y. B. and Zhou, Z. W.},\n"
+  " title = {Three Dimensional Flow Structures in a Moving Droplet on Substrate: a Dissipative Particle Dynamics Study},\n"
   " journal = {Physics of Fluids},\n"
   " year = {2013},\n"
   " volume = {25},\n"
+  " number = {7},\n"
   " pages = {072103}\n"
   "}\n\n";
 
diff --git a/src/DPD-MESO/pair_tdpd.cpp b/src/DPD-MESO/pair_tdpd.cpp
index 39d9a151d9..6efe3f4546 100644
--- a/src/DPD-MESO/pair_tdpd.cpp
+++ b/src/DPD-MESO/pair_tdpd.cpp
@@ -40,13 +40,14 @@ using namespace LAMMPS_NS;
 #define EPSILON 1.0e-10
 
 static const char cite_pair_tdpd[] =
-  "pair tdpd command:\n\n"
+  "pair tdpd command: doi:10.1063/1.4923254\n\n"
   "@Article{ZLi2015_JCP,\n"
-  " author = {Li, Z. and Yazdani, A. and Tartakovsky, A. and Karniadakis, G.E.},\n"
-  " title = {Transport dissipative particle dynamics model for mesoscopic advection-diffusion-reaction problems},\n"
+  " author = {Li, Z. and Yazdani, A. and Tartakovsky, A. and Karniadakis, G. E.},\n"
+  " title = {Transport Dissipative Particle Dynamics Model for Mesoscopic Advection-Diffusion-Reaction Problems},\n"
   " journal = {The Journal of Chemical Physics},\n"
   " year = {2015},\n"
   " volume = {143},\n"
+  " number = {1},\n"
   " pages = {014101}\n"
   "}\n\n";
 
diff --git a/src/DPD-REACT/fix_dpd_energy.cpp b/src/DPD-REACT/fix_dpd_energy.cpp
index 79ff1cc231..c8dbf15bc4 100644
--- a/src/DPD-REACT/fix_dpd_energy.cpp
+++ b/src/DPD-REACT/fix_dpd_energy.cpp
@@ -30,9 +30,9 @@ FixDPDenergy::FixDPDenergy(LAMMPS *lmp, int narg, char **arg) :
   if (narg != 3 ) error->all(FLERR,"Illegal fix dpd/energy command");
 
   pairDPDE = nullptr;
-  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy",1));
+  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy",1));
   if (pairDPDE == nullptr)
-    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy/kk",1));
+    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy/kk",1));
 
   if (pairDPDE == nullptr)
     error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix dpd/energy");
diff --git a/src/DPD-REACT/fix_rx.cpp b/src/DPD-REACT/fix_rx.cpp
index a85c6bfdd7..c54a8acee1 100644
--- a/src/DPD-REACT/fix_rx.cpp
+++ b/src/DPD-REACT/fix_rx.cpp
@@ -319,9 +319,9 @@ void FixRX::post_constructor()
   newcmd1 += " ghost yes";
   newcmd2 += " ghost yes";
 
-  fix_species = dynamic_cast<FixPropertyAtom *>( modify->add_fix(newcmd1));
+  fix_species = dynamic_cast<FixPropertyAtom *>(modify->add_fix(newcmd1));
   restartFlag = fix_species->restart_reset;
-  fix_species_old = dynamic_cast<FixPropertyAtom *>( modify->add_fix(newcmd2));
+  fix_species_old = dynamic_cast<FixPropertyAtom *>(modify->add_fix(newcmd2));
 
   if (nspecies==0) error->all(FLERR,"There are no rx species specified.");
 
@@ -579,9 +579,9 @@ int FixRX::setmask()
 
 void FixRX::init()
 {
-  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy",1));
+  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy",1));
   if (pairDPDE == nullptr)
-    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy/kk",1));
+    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy/kk",1));
 
   if (pairDPDE == nullptr)
     error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix rx");
diff --git a/src/DPD-REACT/fix_shardlow.cpp b/src/DPD-REACT/fix_shardlow.cpp
index 7ab8c6f857..824386019d 100644
--- a/src/DPD-REACT/fix_shardlow.cpp
+++ b/src/DPD-REACT/fix_shardlow.cpp
@@ -63,21 +63,22 @@ using namespace random_external_state;
 #define EPSILON_SQUARED ((EPSILON) * (EPSILON))
 
 static const char cite_fix_shardlow[] =
-  "fix shardlow command:\n\n"
+  "fix shardlow command: doi:10.1016/j.cpc.2014.03.029, doi:10.1063/1.3660209\n\n"
   "@Article{Larentzos14,\n"
-  " author = {J. P. Larentzos, J. K. Brennan, J. D. Moore, M. Lisal, W. D. Mattson},\n"
-  " title = {Parallel implementation of isothermal and isoenergetic Dissipative Particle Dynamics using Shardlow-like splitting algorithms},\n"
-  " journal = {Computer Physics Communications},\n"
+  " author = {J. P. Larentzos and J. K. Brennan and J. D. Moore and M. Lisal and W. D. Mattson},\n"
+  " title = {Parallel Implementation of Isothermal and Isoenergetic Dissipative Particle Dynamics Using {S}hardlow-Like Splitting Algorithms},\n"
+  " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2014,\n"
   " volume =  185\n"
   " pages =   {1987--1998}\n"
   "}\n\n"
   "@Article{Lisal11,\n"
-  " author = {M. Lisal, J. K. Brennan, J. Bonet Avalos},\n"
-  " title = {Dissipative particle dynamics at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using Shardlow-like splitting algorithms},\n"
-  " journal = {Journal of Chemical Physics},\n"
+  " author = {M. Lisal and  J. K. Brennan and J. Bonet Avalos},\n"
+  " title = {Dissipative Particle Dynamics at Isothermal, Isobaric, Isoenergetic, and Isoenthalpic Conditions Using {S}hardlow-Like Splitting Algorithms},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2011,\n"
-  " volume =  135\n"
+  " volume =  135,\n"
+  " number =  20,\n"
   " pages =   {204105}\n"
   "}\n\n";
 
@@ -93,10 +94,10 @@ FixShardlow::FixShardlow(LAMMPS *lmp, int narg, char **arg) :
 
   pairDPD = nullptr;
   pairDPDE = nullptr;
-  pairDPD = dynamic_cast<PairDPDfdt *>( force->pair_match("dpd/fdt",1));
-  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy",1));
+  pairDPD = dynamic_cast<PairDPDfdt *>(force->pair_match("dpd/fdt",1));
+  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy",1));
   if (pairDPDE == nullptr)
-    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy/kk",1));
+    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy/kk",1));
 
   maxRNG = 0;
   if (pairDPDE) {
diff --git a/src/DPD-REACT/pair_multi_lucy.cpp b/src/DPD-REACT/pair_multi_lucy.cpp
index 009ebfc21f..bb6792da74 100644
--- a/src/DPD-REACT/pair_multi_lucy.cpp
+++ b/src/DPD-REACT/pair_multi_lucy.cpp
@@ -44,13 +44,14 @@ enum{NONE,RLINEAR,RSQ};
 #define MAXLINE 1024
 
 static const char cite_pair_multi_lucy[] =
-  "pair_style multi/lucy command:\n\n"
+  "pair_style multi/lucy command: doi:10.1063/1.4942520\n\n"
   "@Article{Moore16,\n"
-  " author = {J.D. Moore, B.C. Barnes, S. Izvekov, M. Lisal, M.S. Sellers, D.E. Taylor and J. K. Brennan},\n"
-  " title = {A coarse-grain force field for RDX:  Density dependent and energy conserving},\n"
-  " journal = {J. Chem. Phys.},\n"
+  " author = {J. D. Moore and B. C. Barnes and S. Izvekov and M. Lisal and M. S. Sellers and D. E. Taylor and J. K. Brennan},\n"
+  " title = {A Coarse-Grain Force Field for {RDX}:  Density Dependent and Energy Conserving},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2016,\n"
   " volume =  144\n"
+  " number =  10,\n"
   " pages =   {104501}\n"
   "}\n\n";
 
diff --git a/src/DPD-REACT/pair_multi_lucy_rx.cpp b/src/DPD-REACT/pair_multi_lucy_rx.cpp
index bd508707dd..c2a3f1a55e 100644
--- a/src/DPD-REACT/pair_multi_lucy_rx.cpp
+++ b/src/DPD-REACT/pair_multi_lucy_rx.cpp
@@ -55,11 +55,11 @@ enum{NONE,RLINEAR,RSQ};
 #define isOneFluid(_site) ( (_site) == oneFluidParameter )
 
 static const char cite_pair_multi_lucy_rx[] =
-  "pair_style multi/lucy/rx command:\n\n"
+  "pair_style multi/lucy/rx command: doi:10.1063/1.4942520\n\n"
   "@Article{Moore16,\n"
-  " author = {J.D. Moore, B.C. Barnes, S. Izvekov, M. Lisal, M.S. Sellers, D.E. Taylor and J. K. Brennan},\n"
-  " title = {A coarse-grain force field for RDX:  Density dependent and energy conserving},\n"
-  " journal = {J. Chem. Phys.},\n"
+  " author = {J. D. Moore and B. C. Barnes and S. Izvekov and M. Lisal and M. S. Sellers and D. E. Taylor and J. K. Brennan},\n"
+  " title = {A Coarse-Grain Force Field for {RDX}:  {D}ensity Dependent and Energy Conserving},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2016,\n"
   " volume =  144\n"
   " pages =   {104501}\n"
diff --git a/src/DRUDE/compute_temp_drude.cpp b/src/DRUDE/compute_temp_drude.cpp
index f5cfe35223..18a924ba17 100644
--- a/src/DRUDE/compute_temp_drude.cpp
+++ b/src/DRUDE/compute_temp_drude.cpp
@@ -67,7 +67,7 @@ void ComputeTempDrude::init()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "compute temp/drude requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   if (!comm->ghost_velocity)
     error->all(FLERR,"compute temp/drude requires ghost velocities. Use comm_modify vel yes");
diff --git a/src/DRUDE/fix_langevin_drude.cpp b/src/DRUDE/fix_langevin_drude.cpp
index 54cc156d67..622aa77f9f 100644
--- a/src/DRUDE/fix_langevin_drude.cpp
+++ b/src/DRUDE/fix_langevin_drude.cpp
@@ -148,7 +148,7 @@ void FixLangevinDrude::init()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "fix langevin/drude requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DRUDE/fix_tgnh_drude.cpp b/src/DRUDE/fix_tgnh_drude.cpp
index d5de5bd67f..779b557fcf 100644
--- a/src/DRUDE/fix_tgnh_drude.cpp
+++ b/src/DRUDE/fix_tgnh_drude.cpp
@@ -523,7 +523,7 @@ FixTGNHDrude::FixTGNHDrude(LAMMPS *lmp, int narg, char **arg) :
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "fix tgnh/drude requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   // make sure ghost atoms have velocity
   if (!comm->ghost_velocity)
@@ -595,7 +595,7 @@ void FixTGNHDrude::init()
   if (pstat_flag)
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -664,8 +664,8 @@ void FixTGNHDrude::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
diff --git a/src/DRUDE/pair_coul_tt.cpp b/src/DRUDE/pair_coul_tt.cpp
index af8ed099c5..9d8395b535 100644
--- a/src/DRUDE/pair_coul_tt.cpp
+++ b/src/DRUDE/pair_coul_tt.cpp
@@ -289,7 +289,7 @@ void PairCoulTT::init_style()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (utils::strmatch(modify->fix[ifix]->style,"^drude")) break;
   if (ifix == modify->nfix) error->all(FLERR, "Pair coul/tt requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   neighbor->add_request(this);
 }
diff --git a/src/DRUDE/pair_lj_cut_thole_long.cpp b/src/DRUDE/pair_lj_cut_thole_long.cpp
index 33e1e435fa..581496a1f5 100644
--- a/src/DRUDE/pair_lj_cut_thole_long.cpp
+++ b/src/DRUDE/pair_lj_cut_thole_long.cpp
@@ -364,7 +364,7 @@ void PairLJCutTholeLong::init_style()
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix)
       error->all(FLERR, "Pair style lj/cut/thole/long requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   neighbor->add_request(this);
 
diff --git a/src/DRUDE/pair_thole.cpp b/src/DRUDE/pair_thole.cpp
index a2f0b25e13..79f7c8557a 100644
--- a/src/DRUDE/pair_thole.cpp
+++ b/src/DRUDE/pair_thole.cpp
@@ -258,7 +258,7 @@ void PairThole::init_style()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "Pair thole requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   neighbor->add_request(this);
 }
diff --git a/src/EFF/atom_vec_electron.cpp b/src/EFF/atom_vec_electron.cpp
index 1f9d1f3e65..83772df700 100644
--- a/src/EFF/atom_vec_electron.cpp
+++ b/src/EFF/atom_vec_electron.cpp
@@ -23,14 +23,15 @@
 using namespace LAMMPS_NS;
 
 static const char cite_user_eff_package[] =
-    "EFF package:\n\n"
+    "EFF package: doi:10.1002/jcc.21637\n\n"
     "@Article{Jaramillo-Botero11,\n"
-    " author = {A. Jaramillo-Botero, J. Su, A. Qi, W. A. Goddard III},\n"
+    " author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.},\n"
     " title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing "
     "Material Properties and Phenomena in Extreme Environments},\n"
-    " journal = {J.~Comp.~Chem.},\n"
+    " journal = {J.~Comp.\\ Chem.},\n"
     " year =    2011,\n"
     " volume =  32,\n"
+    " number =  3,\n"
     " pages =   {497--512}\n"
     "}\n\n";
 
@@ -52,17 +53,17 @@ AtomVecElectron::AtomVecElectron(LAMMPS *lmp) : AtomVec(lmp)
   // order of fields in a string does not matter
   // except: fields_data_atom & fields_data_vel must match data file
 
-  fields_grow = {"q", "spin", "eradius", "ervel", "erforce"};
-  fields_copy = {"q", "spin", "eradius", "ervel"};
+  fields_grow = {"q", "espin", "eradius", "ervel", "erforce"};
+  fields_copy = {"q", "espin", "eradius", "ervel"};
   fields_comm = {"eradius"};
   fields_comm_vel = {"eradius"};
   fields_reverse = {"erforce"};
-  fields_border = {"q", "spin", "eradius"};
-  fields_border_vel = {"q", "spin", "eradius"};
-  fields_exchange = {"q", "spin", "eradius", "ervel"};
-  fields_restart = {"q", "spin", "eradius", "ervel"};
-  fields_create = {"q", "spin", "eradius", "ervel"};
-  fields_data_atom = {"id", "type", "q", "spin", "eradius", "x"};
+  fields_border = {"q", "espin", "eradius"};
+  fields_border_vel = {"q", "espin", "eradius"};
+  fields_exchange = {"q", "espin", "eradius", "ervel"};
+  fields_restart = {"q", "espin", "eradius", "ervel"};
+  fields_create = {"q", "espin", "eradius", "ervel"};
+  fields_data_atom = {"id", "type", "q", "espin", "eradius", "x"};
   fields_data_vel = {"id", "v", "ervel"};
 
   setup_fields();
@@ -118,7 +119,8 @@ void AtomVecElectron::data_atom_post(int ilocal)
 
 int AtomVecElectron::property_atom(const std::string &name)
 {
-  if (name == "spin") return 0;
+  if (name == "espin") return 0;
+  if (name == "spin") return 0;    // backward compatibility
   if (name == "eradius") return 1;
   if (name == "ervel") return 2;
   if (name == "erforce") return 3;
diff --git a/src/EFF/compute_temp_deform_eff.cpp b/src/EFF/compute_temp_deform_eff.cpp
index 292bf64d7b..66452bb95c 100644
--- a/src/EFF/compute_temp_deform_eff.cpp
+++ b/src/EFF/compute_temp_deform_eff.cpp
@@ -74,7 +74,7 @@ void ComputeTempDeformEff::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag == Domain::X_REMAP &&
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag == Domain::X_REMAP &&
           comm->me == 0)
         error->warning(FLERR,"Using compute temp/deform/eff with inconsistent "
                        "fix deform remap option");
diff --git a/src/EFF/fix_nve_eff.cpp b/src/EFF/fix_nve_eff.cpp
index 6639197285..f8ce14f9f9 100644
--- a/src/EFF/fix_nve_eff.cpp
+++ b/src/EFF/fix_nve_eff.cpp
@@ -59,7 +59,7 @@ void FixNVEEff::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/EFF/fix_nvt_sllod_eff.cpp b/src/EFF/fix_nvt_sllod_eff.cpp
index c4cc2de87f..8b7c6bac9b 100644
--- a/src/EFF/fix_nvt_sllod_eff.cpp
+++ b/src/EFF/fix_nvt_sllod_eff.cpp
@@ -70,7 +70,7 @@ void FixNVTSllodEff::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod/eff with inconsistent fix deform "
                    "remap option");
       break;
diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp
index c09bb19bb2..4f742df5c5 100644
--- a/src/ELECTRODE/electrode_vector.cpp
+++ b/src/ELECTRODE/electrode_vector.cpp
@@ -53,10 +53,13 @@ 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..e6f15ee33d 100644
--- a/src/ELECTRODE/fix_electrode_conp.cpp
+++ b/src/ELECTRODE/fix_electrode_conp.cpp
@@ -1055,10 +1055,13 @@ 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;
@@ -1105,7 +1108,7 @@ void FixElectrodeConp::write_to_file(FILE *file, const std::vector<tagint> &tags
 
 /*----------------------------------------------------------------------- */
 
-void FixElectrodeConp::read_from_file(const std::string& input_file, double **array,
+void FixElectrodeConp::read_from_file(const std::string &input_file, double **array,
                                       const std::string &filetype)
 {
   if (comm->me == 0) {
diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h
index cc24aa6b76..0ddc612d2f 100644
--- a/src/ELECTRODE/fix_electrode_conp.h
+++ b/src/ELECTRODE/fix_electrode_conp.h
@@ -101,7 +101,7 @@ class FixElectrodeConp : public Fix {
   double potential_energy(int);
   double self_energy(int);
   void write_to_file(FILE *, const std::vector<tagint> &, const std::vector<std::vector<double>> &);
-  void read_from_file(const std::string& input_file, double **, const std::string &);
+  void read_from_file(const std::string &input_file, double **, const std::string &);
   void compute_sd_vectors();
   void compute_sd_vectors_ffield();
   std::vector<int> setvars_types, setvars_groups, setvars_vars;
diff --git a/src/ELECTRODE/fix_electrode_thermo.cpp b/src/ELECTRODE/fix_electrode_thermo.cpp
index 148254bd75..0c2ee06816 100644
--- a/src/ELECTRODE/fix_electrode_thermo.cpp
+++ b/src/ELECTRODE/fix_electrode_thermo.cpp
@@ -55,7 +55,7 @@ FixElectrodeThermo::FixElectrodeThermo(LAMMPS *lmp, int narg, char **arg) :
 
 FixElectrodeThermo::~FixElectrodeThermo()
 {
-   delete thermo_random;
+  delete thermo_random;
 }
 
 /* ----------------------------------------------------------------------- */
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-COMPUTE/compute_stress_cartesian.cpp b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
index 2dde2397db..1e942627bb 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
@@ -37,10 +37,10 @@ using namespace LAMMPS_NS;
 ------------------------------------------------------------------------------------*/
 
 static const char cite_compute_stress_cartesian[] =
-    "compute stress/cartesian:\n\n"
+    "compute stress/cartesian: doi:10.3390/nano11010165\n\n"
     "@article{galteland2021nanothermodynamic,\n"
-    "title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a "
-    "slit pore},\n"
+    "title={Nanothermodynamic Description and Molecular Simulation of a\n"
+    "   Single-Phase Fluid in a Slit Pore},\n"
     "author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe},\n"
     "journal={Nanomaterials},\n"
     "volume={11},\n"
diff --git a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp
index e4c246b469..6304744ba1 100644
--- a/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_cylinder.cpp
@@ -43,13 +43,14 @@ using MathSpecial::square;
 ------------------------------------------------------------------------------------*/
 
 static const char cite_compute_stress_cylinder[] =
-    "compute stress/cylinder:\n\n"
+    "compute stress/cylinder: doi:10.1063/1.5037054\n\n"
     "@Article{Addington,\n"
-    " author = {C. K. Addington, Y. Long, K. E. Gubbins},\n"
-    " title = {The pressure in interfaces having cylindrical geometry},\n"
-    " journal = {J.~Chem.~Phys.},\n"
+    " author = {C. K. Addington and Y. Long and K. E. Gubbins},\n"
+    " title = {The Pressure in Interfaces Having Cylindrical Geometry},\n"
+    " journal = {J.~Chem.\\ Phys.},\n"
     " year =    2018,\n"
     " volume =  149,\n"
+    " number =  8,\n"
     " pages =   {084109}\n"
     "}\n\n";
 
diff --git a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp
index 18165513f9..c893d21f51 100644
--- a/src/EXTRA-COMPUTE/compute_stress_spherical.cpp
+++ b/src/EXTRA-COMPUTE/compute_stress_spherical.cpp
@@ -46,11 +46,11 @@ using MathSpecial::square;
 ------------------------------------------------------------------------------------*/
 
 static const char cite_compute_stress_sphere[] =
-    "compute stress/spherical:\n\n"
+    "compute stress/spherical: doi:10.48550/arXiv.2201.13060\n\n"
     "@article{galteland2022defining,\n"
-    "title={Defining the pressures of a fluid in a nanoporous, heterogeneous medium},\n"
+    "title={Defining the Pressures of a Fluid in a Nanoporous, Heterogeneous Medium},\n"
     "author={Galteland, Olav and Rauter, Michael T and Varughese, Kevin K and Bedeaux, Dick and "
-    "Kjelstrup, Signe},\n"
+    "   Kjelstrup, Signe},\n"
     "journal={arXiv preprint arXiv:2201.13060},\n"
     "year={2022}\n"
     "}\n\n";
diff --git a/src/EXTRA-FIX/fix_addtorque.cpp b/src/EXTRA-FIX/fix_addtorque.cpp
index eb95db52b0..3a29a5abd7 100644
--- a/src/EXTRA-FIX/fix_addtorque.cpp
+++ b/src/EXTRA-FIX/fix_addtorque.cpp
@@ -130,7 +130,7 @@ void FixAddTorque::init()
   else varflag = CONSTANT;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -142,9 +142,9 @@ void FixAddTorque::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_ave_correlate_long.cpp b/src/EXTRA-FIX/fix_ave_correlate_long.cpp
index c51ff7f3bd..9ed8a1e466 100644
--- a/src/EXTRA-FIX/fix_ave_correlate_long.cpp
+++ b/src/EXTRA-FIX/fix_ave_correlate_long.cpp
@@ -43,13 +43,14 @@ using namespace FixConst;
 enum{AUTO,UPPER,LOWER,AUTOUPPER,AUTOLOWER,FULL};
 
 static const char cite_fix_ave_correlate_long[] =
-"fix ave/correlate/long command:\n\n"
+"fix ave/correlate/long command: doi:10.1063/1.3491098\n\n"
 "@Article{Ramirez10,\n"
 " author = {Jorge Rami{\'}rez and Sathish K. Sukumaran and Bart Vorselaars and Alexei E. Likhtman},\n"
-" title =   {Efficient on the fly calculation of time correlation functions in computer simulations},"
-" journal = {J.~Chem.~Phys.},\n"
+" title =   {Efficient on the Fly Calculation of Time Correlation Functions in Computer Simulations},"
+" journal = {J.~Chem.\\ Phys.},\n"
 " year =    2010,\n"
 " volume =  133,\n"
+" number =  15,\n"
 " pages =   {154103}\n"
 "}\n\n";
 
diff --git a/src/EXTRA-FIX/fix_drag.cpp b/src/EXTRA-FIX/fix_drag.cpp
index 48977a0cd1..64d37a4853 100644
--- a/src/EXTRA-FIX/fix_drag.cpp
+++ b/src/EXTRA-FIX/fix_drag.cpp
@@ -71,7 +71,7 @@ int FixDrag::setmask()
 void FixDrag::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -83,9 +83,9 @@ void FixDrag::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
index 0e0ccc0ebb..3907ee8408 100644
--- a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
+++ b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
@@ -35,24 +35,24 @@ using namespace FixConst;
 // ---------------------------------------------------------------------
 
 static const char cite_fix_electron_stopping_fit_c[] =
-  "fix electron/stopping/fit command:\n\n"
+  "fix electron/stopping/fit command: doi:10.1063/1.5022471, doi:10.1103/PhysRevB.102.024107\n\n"
   "@Article{Stewart2018,\n"
-  " author  = { J.A. Stewart and G. Brookman and P. Price and M. Franco and W. Ji and K. Hattar and R. Dingreville },\n"
-  " title   = { Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods },\n"
-  " journal = { Journal of Applied Physics },\n"
-  " year    = { 2018 },\n"
-  " volume  = { 123 },\n"
-  " number  = { 16 },\n"
-  " pages   = { 165902 }\n"
+  " author  = {J. A. Stewart and G. Brookman and P. Price and M. Franco and W. Ji and K. Hattar and R. Dingreville},\n"
+  " title   = {Characterizing Single Isolated Radiation-Damage Events from Molecular Dynamics via Virtual Diffraction Methods},\n"
+  " journal = {Journal of Applied Physics},\n"
+  " year    = {2018},\n"
+  " volume  = {123},\n"
+  " number  = {16},\n"
+  " pages   = {165902}\n"
   "}\n\n"
   "@Article{Lee2020,\n"
-  " author  = { C.W. Lee and J.A. Stewart and S.M. Foiles and R. Dingreville and A. Schleife },\n"
-  " title   = { Multiscale simulations of electron and ion dynamics in self-irradiated silicon },\n"
-  " journal = { Physical Review B },\n"
-  " year    = { 2020 },\n"
-  " volume  = { 102 },\n"
-  " number  = { 2 },\n"
-  " pages   = { 024107 }\n"
+  " author  = {C. W. Lee and J. A. Stewart and S. M. Foiles and R. Dingreville and A. Schleife },\n"
+  " title   = {Multiscale Simulations of Electron and Ion Dynamics in Self-Irradiated Silicon},\n"
+  " journal = {Physical Review~B},\n"
+  " year    = {2020},\n"
+  " volume  = {102},\n"
+  " number  = {2},\n"
+  " pages   = {024107}\n"
   "}\n\n";
 
 // ---------------------------------------------------------------------
@@ -139,9 +139,9 @@ void FixElectronStoppingFit::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
      post_force(vflag);
   else {
-     (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+     (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
      post_force_respa(vflag,nlevels_respa-1,0);
-     (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+     (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   };
 };
 
diff --git a/src/EXTRA-FIX/fix_ffl.cpp b/src/EXTRA-FIX/fix_ffl.cpp
index 6e08ae6c79..0b7f58e349 100644
--- a/src/EXTRA-FIX/fix_ffl.cpp
+++ b/src/EXTRA-FIX/fix_ffl.cpp
@@ -158,8 +158,8 @@ void FixFFL::init() {
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
   }
 
   init_ffl();
@@ -182,9 +182,9 @@ void FixFFL::setup(int vflag) {
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_filter_corotate.cpp b/src/EXTRA-FIX/fix_filter_corotate.cpp
index e2bd982617..cd8406f810 100644
--- a/src/EXTRA-FIX/fix_filter_corotate.cpp
+++ b/src/EXTRA-FIX/fix_filter_corotate.cpp
@@ -46,14 +46,14 @@ using namespace FixConst;
 #define MASSDELTA 0.1
 
 static const char cite_filter_corotate[] =
-  "Mollified Impulse Method with Corotational Filter:\n\n"
+  "Mollified Impulse Method with Corotational Filter: doi:10.1016/j.jcp.2016.12.024\n\n"
   "@Article{Fath2017,\n"
   " Title ="
-  "{A fast mollified impulse method for biomolecular atomistic simulations},\n"
-  " Author = {L. Fath and M. Hochbruck and C.V. Singh},\n"
+  "{A Fast Mollified Impulse Method for Biomolecular Atomistic Simulations},\n"
+  " Author = {L. Fath and M. Hochbruck and C. V. Singh},\n"
   " Journal = {Journal of Computational Physics},\n"
   " Year = {2017},\n"
-  " Pages = {180 - 198},\n"
+  " Pages = {180--198},\n"
   " Volume = {333},\n\n"
   " Doi = {https://doi.org/10.1016/j.jcp.2016.12.024},\n"
   " ISSN = {0021-9991},\n"
@@ -279,7 +279,7 @@ void FixFilterCorotate::init()
   // set ptrs to rRESPA variables
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
   }
   else error->all(FLERR,"Fix filter/corotate requires rRESPA!");
 
@@ -656,9 +656,9 @@ void FixFilterCorotate::pre_neighbor()
 
 void FixFilterCorotate::setup(int vflag)
 {
-  (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+  (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
   post_force_respa(vflag,nlevels_respa-1,0);
-  (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+  (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
 }
 
 void FixFilterCorotate::setup_pre_force_respa(int vflag,int ilevel) {
diff --git a/src/EXTRA-FIX/fix_flow_gauss.cpp b/src/EXTRA-FIX/fix_flow_gauss.cpp
index a1238ea748..36a4788479 100644
--- a/src/EXTRA-FIX/fix_flow_gauss.cpp
+++ b/src/EXTRA-FIX/fix_flow_gauss.cpp
@@ -33,7 +33,7 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 
 static const char cite_flow_gauss[] =
-  "Gaussian dynamics package:\n\n"
+  "Gaussian dynamics package: doi:10.1021/acs.jpcb.6b09387\n\n"
   "@Article{strong_water_2017,\n"
   "title = {The Dynamics of Water in Porous Two-Dimensional Crystals},\n"
   "volume = {121},\n"
@@ -41,7 +41,7 @@ static const char cite_flow_gauss[] =
   "url = {https://doi.org/10.1021/acs.jpcb.6b09387},\n"
   "doi = {10.1021/acs.jpcb.6b09387},\n"
   "urldate = {2016-12-07},\n"
-  "journal = {J. Phys. Chem. B},\n"
+  "journal = {J.~Phys.\\ Chem.~B},\n"
   "author = {Strong, Steven E. and Eaves, Joel D.},\n"
   "year = {2017},\n"
   "pages = {189--207}\n"
@@ -123,7 +123,7 @@ void FixFlowGauss::init()
   //if respa level specified by fix_modify, then override default (outermost)
   //if specified level too high, set to max level
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0)
       ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -146,9 +146,9 @@ void FixFlowGauss::setup(int vflag)
     error->all(FLERR,"Invalid group mass in fix flow/gauss");
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
   else
     post_force(vflag);
diff --git a/src/EXTRA-FIX/fix_gld.cpp b/src/EXTRA-FIX/fix_gld.cpp
index 3af37005c3..ea16976e83 100644
--- a/src/EXTRA-FIX/fix_gld.cpp
+++ b/src/EXTRA-FIX/fix_gld.cpp
@@ -197,7 +197,7 @@ void FixGLD::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/EXTRA-FIX/fix_gle.cpp b/src/EXTRA-FIX/fix_gle.cpp
index cabc876ab5..54e9073361 100644
--- a/src/EXTRA-FIX/fix_gle.cpp
+++ b/src/EXTRA-FIX/fix_gle.cpp
@@ -356,8 +356,8 @@ void FixGLE::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
   }
 
   init_gle();
@@ -443,9 +443,9 @@ void FixGLE::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_momentum_chunk.cpp b/src/EXTRA-FIX/fix_momentum_chunk.cpp
index 2734a4565b..653d3e1806 100644
--- a/src/EXTRA-FIX/fix_momentum_chunk.cpp
+++ b/src/EXTRA-FIX/fix_momentum_chunk.cpp
@@ -110,7 +110,7 @@ void FixMomentumChunk::init()
   int icompute = modify->find_compute(id_chunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for fix momentum/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Fix momentum/chunk does not use chunk/atom compute");
 
@@ -122,7 +122,7 @@ void FixMomentumChunk::init()
   auto cmd = fmt::format("{} {} com/chunk {}",id_com,group->names[igroup],id_chunk);
   modify->add_compute(cmd);
   icompute = modify->find_compute(id_com);
-  ccom = dynamic_cast<ComputeCOMChunk *>( modify->compute[icompute]);
+  ccom = dynamic_cast<ComputeCOMChunk *>(modify->compute[icompute]);
 
   id_vcm = id + id_chunk + "_vcm";
   icompute = modify->find_compute(id_vcm);
diff --git a/src/EXTRA-FIX/fix_npt_cauchy.cpp b/src/EXTRA-FIX/fix_npt_cauchy.cpp
index 4a1e11d963..2f629f6f1c 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;
     }
   }
 }
@@ -681,7 +680,7 @@ void FixNPTCauchy::init()
   if (pstat_flag)
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -754,15 +753,15 @@ void FixNPTCauchy::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
   // 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-FIX/fix_nvk.cpp b/src/EXTRA-FIX/fix_nvk.cpp
index 168af71262..fdb3e30532 100644
--- a/src/EXTRA-FIX/fix_nvk.cpp
+++ b/src/EXTRA-FIX/fix_nvk.cpp
@@ -62,7 +62,7 @@ void FixNVK::init()
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
     error->all(FLERR,"Fix nvk not yet enabled for RESPA");
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
   }
 
   // compute initial kinetic energy
diff --git a/src/EXTRA-FIX/fix_pafi.cpp b/src/EXTRA-FIX/fix_pafi.cpp
index d6ee4627c9..c16daf9336 100644
--- a/src/EXTRA-FIX/fix_pafi.cpp
+++ b/src/EXTRA-FIX/fix_pafi.cpp
@@ -40,11 +40,11 @@
 using namespace LAMMPS_NS;
 
 static const char cite_fix_pafi_package[] =
-  "citation for fix pafi:\n\n"
+  "citation for fix pafi: doi:10.1103/PhysRevLett.120.135503\n\n"
   "@article{SwinburneMarinica2018,\n"
   "author={T. D. Swinburne and M. C. Marinica},\n"
-  "title={Unsupervised calculation of free energy barriers in large "
-  "crystalline systems},\n"
+  "title={Unsupervised Calculation of Free Energy Barriers in Large\n"
+  "   Crystalline Systems},\n"
   "journal={Physical Review Letters},\n"
   "volume={120},\n"
   "number={13},\n"
@@ -178,8 +178,8 @@ void FixPAFI::init()
 
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step; // nve
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step; // nve
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,nlevels_respa-1);
     else ilevel_respa = nlevels_respa-1;
   }
@@ -192,9 +192,9 @@ void FixPAFI::setup(int vflag)
     post_force(vflag);
   else
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
 }
 
diff --git a/src/EXTRA-FIX/fix_rhok.cpp b/src/EXTRA-FIX/fix_rhok.cpp
index 9bdf940a7b..d90277819e 100644
--- a/src/EXTRA-FIX/fix_rhok.cpp
+++ b/src/EXTRA-FIX/fix_rhok.cpp
@@ -31,15 +31,15 @@ using namespace FixConst;
 using namespace MathConst;
 
 static const char cite_fix_rhok[] =
-  "Bias on the collective density field (fix rhok):\n\n"
+  "Bias on the collective density field (fix rhok): doi:10.1063/1.4818747\n\n"
   "@Article{pedersen_jcp139_104102_2013,\n"
-  "title = {Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation},\n"
+  "title = {Direct Calculation of the Solid-Liquid {G}ibbs Free Energy Difference in a Single Equilibrium Simulation},\n"
   "volume = {139},\n"
   "number = {10},\n"
   "url = {https://aip.scitation.org/doi/10.1063/1.4818747},\n"
   "doi = {10.1063/1.4818747},\n"
   "urldate = {2017-10-03},\n"
-  "journal = {J. Chem. Phys.},\n"
+  "journal = {J.~Chem.\\ Phys.},\n"
   "author = {Pedersen, Ulf R.},\n"
   "year = {2013},\n"
   "pages = {104102}\n"
@@ -96,7 +96,7 @@ void FixRhok::init()
 {
   // RESPA boilerplate
   if (utils::strmatch(update->integrate_style,"^respa"))
-    mNLevelsRESPA = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    mNLevelsRESPA = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // Count the number of affected particles
   int nThisLocal = 0;
@@ -121,9 +121,9 @@ void FixRhok::setup( int inVFlag )
     post_force( inVFlag );
   else
     {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f( mNLevelsRESPA - 1 );
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f( mNLevelsRESPA - 1 );
       post_force_respa( inVFlag, mNLevelsRESPA - 1,0 );
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel( mNLevelsRESPA - 1 );
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel( mNLevelsRESPA - 1 );
     }
 }
 
diff --git a/src/EXTRA-FIX/fix_smd.cpp b/src/EXTRA-FIX/fix_smd.cpp
index 4a0a9f040f..47fb5a5053 100644
--- a/src/EXTRA-FIX/fix_smd.cpp
+++ b/src/EXTRA-FIX/fix_smd.cpp
@@ -161,7 +161,7 @@ void FixSMD::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -173,9 +173,9 @@ void FixSMD::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
@@ -194,7 +194,7 @@ void FixSMD::post_force(int vflag)
     if (utils::strmatch(update->integrate_style,"^verlet"))
       r_old += v_smd * update->dt;
     else
-      r_old += v_smd * (dynamic_cast<Respa *>( update->integrate))->step[ilevel_respa];
+      r_old += v_smd * (dynamic_cast<Respa *>(update->integrate))->step[ilevel_respa];
   }
 }
 
@@ -207,7 +207,7 @@ void FixSMD::smd_tether()
 
   double dt = update->dt;
   if (utils::strmatch(update->integrate_style,"^respa"))
-    dt = (dynamic_cast<Respa *>( update->integrate))->step[ilevel_respa];
+    dt = (dynamic_cast<Respa *>(update->integrate))->step[ilevel_respa];
 
   // fx,fy,fz = components of k * (r-r0)
 
@@ -313,7 +313,7 @@ void FixSMD::smd_couple()
 
   double dt = update->dt;
   if (utils::strmatch(update->integrate_style,"^respa"))
-    dt = (dynamic_cast<Respa *>( update->integrate))->step[ilevel_respa];
+    dt = (dynamic_cast<Respa *>(update->integrate))->step[ilevel_respa];
 
   // renormalize direction of spring
   double dx,dy,dz,r,dr;
diff --git a/src/EXTRA-FIX/fix_spring_rg.cpp b/src/EXTRA-FIX/fix_spring_rg.cpp
index b955716923..b4ddaaeb15 100644
--- a/src/EXTRA-FIX/fix_spring_rg.cpp
+++ b/src/EXTRA-FIX/fix_spring_rg.cpp
@@ -79,7 +79,7 @@ void FixSpringRG::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -91,9 +91,9 @@ void FixSpringRG::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_ti_spring.cpp b/src/EXTRA-FIX/fix_ti_spring.cpp
index b332c18148..36d9b8bd05 100644
--- a/src/EXTRA-FIX/fix_ti_spring.cpp
+++ b/src/EXTRA-FIX/fix_ti_spring.cpp
@@ -35,10 +35,10 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 
 static const char cite_fix_ti_spring[] =
-  "ti/spring command:\n\n"
+  "ti/spring command: doi:10.1016/j.commatsci.2015.10.050\n\n"
   "@article{freitas2016,\n"
   "  author={Freitas, Rodrigo and Asta, Mark and de Koning, Maurice},\n"
-  "  title={Nonequilibrium free-energy calculation of solids using LAMMPS},\n"
+  "  title={Nonequilibrium Free-Energy Calculation of Solids Using {LAMMPS}},\n"
   "  journal={Computational Materials Science},\n"
   "  volume={112},\n"
   "  pages={333--341},\n"
@@ -143,7 +143,7 @@ int FixTISpring::setmask()
 void FixTISpring::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -153,9 +153,9 @@ void FixTISpring::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_tmd.cpp b/src/EXTRA-FIX/fix_tmd.cpp
index 1404682cda..e86b9d82e4 100644
--- a/src/EXTRA-FIX/fix_tmd.cpp
+++ b/src/EXTRA-FIX/fix_tmd.cpp
@@ -167,7 +167,7 @@ void FixTMD::init()
   dtv = update->dt;
   dtf = update->dt * force->ftm2v;
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/EXTRA-FIX/fix_ttm.cpp b/src/EXTRA-FIX/fix_ttm.cpp
index 9184983bdb..facb207bfe 100644
--- a/src/EXTRA-FIX/fix_ttm.cpp
+++ b/src/EXTRA-FIX/fix_ttm.cpp
@@ -241,7 +241,7 @@ void FixTTM::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -251,9 +251,9 @@ void FixTTM::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) {
     post_force_setup(vflag);
   } else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa_setup(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_ttm_mod.cpp b/src/EXTRA-FIX/fix_ttm_mod.cpp
index 8979a30bf4..1b82e5452b 100644
--- a/src/EXTRA-FIX/fix_ttm_mod.cpp
+++ b/src/EXTRA-FIX/fix_ttm_mod.cpp
@@ -48,11 +48,11 @@ using namespace MathConst;
 //   to spatially average consistent with the TTM grid
 
 static const char cite_fix_ttm_mod[] =
-  "fix ttm/mod command:\n\n"
+  "fix ttm/mod command: doi:10.1088/0953-8984/26/47/475401, doi:10.1002/ctpp.201310025\n\n"
   "@article{Pisarev2014,\n"
   "author = {Pisarev, V. V. and Starikov, S. V.},\n"
-  "title = {{Atomistic simulation of ion track formation in UO2.}},\n"
-  "journal = {J.~Phys.:~Condens.~Matter},\n"
+  "title = {Atomistic Simulation of Ion Track Formation in {UO$_2$}.},\n"
+  "journal = {J.~Phys.\\ Condens.\\ Matter},\n"
   "volume = {26},\n"
   "number = {47},\n"
   "pages = {475401},\n"
@@ -60,8 +60,8 @@ static const char cite_fix_ttm_mod[] =
   "}\n\n"
   "@article{Norman2013,\n"
   "author = {Norman, G. E. and Starikov, S. V. and Stegailov, V. V. and Saitov, I. M. and Zhilyaev, P. A.},\n"
-  "title = {{Atomistic Modeling of Warm Dense Matter in the Two-Temperature State}},\n"
-  "journal = {Contrib.~Plasm.~Phys.},\n"
+  "title = {Atomistic Modeling of Warm Dense Matter in the Two-Temperature State},\n"
+  "journal = {Contrib.\\ Plasma Phys.},\n"
   "number = {2},\n"
   "volume = {53},\n"
   "pages = {129--139},\n"
@@ -271,7 +271,7 @@ void FixTTMMod::init()
         net_energy_transfer_all[ix][iy][iz] = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -281,9 +281,9 @@ void FixTTMMod::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) {
     post_force_setup(vflag);
   } else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa_setup(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_wall_ees.cpp b/src/EXTRA-FIX/fix_wall_ees.cpp
index 8b30e4a0be..a6226930c4 100644
--- a/src/EXTRA-FIX/fix_wall_ees.cpp
+++ b/src/EXTRA-FIX/fix_wall_ees.cpp
@@ -50,7 +50,7 @@ void FixWallEES::precompute(int m)
 /* ---------------------------------------------------------------------- */
 void FixWallEES::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Fix wall/ees requires atom style ellipsoid");
 
@@ -85,7 +85,7 @@ void FixWallEES::wall_particle(int m, int which, double coord)
   double **f = atom->f;
   double **tor = atom->torque;
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   AtomVecEllipsoid::Bonus *bonus = avec->bonus;
   int *ellipsoid = atom->ellipsoid;
   int *mask = atom->mask;
diff --git a/src/EXTRA-MOLECULE/Install.sh b/src/EXTRA-MOLECULE/Install.sh
new file mode 100644
index 0000000000..37a61b1ab6
--- /dev/null
+++ b/src/EXTRA-MOLECULE/Install.sh
@@ -0,0 +1,40 @@
+# Install/unInstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# enforce using portable C locale
+LC_ALL=C
+export LC_ALL
+
+# arg1 = file, arg2 = file it depends on
+
+action () {
+  if (test $mode = 0) then
+    rm -f ../$1
+  elif (! cmp -s $1 ../$1) then
+    if (test -z "$2" || test -e ../$2) then
+      cp $1 ..
+      if (test $mode = 2) then
+        echo "  updating src/$1"
+      fi
+    fi
+  elif (test -n "$2") then
+    if (test ! -e ../$2) then
+      rm -f ../$1
+    fi
+  fi
+}
+
+# some styles in EXTRA-MOLECULE have base classes in MOLECULE
+
+if (test $1 = 1) then
+  if (test ! -e ../bond_fene.cpp) then
+    echo "Must install MOLECULE package with EXTRA-MOLECULE package"
+    exit 1
+  fi
+fi
+
+for file in *.cpp *.h; do
+    action ${file}
+done
diff --git a/src/EXTRA-MOLECULE/dihedral_table_cut.cpp b/src/EXTRA-MOLECULE/dihedral_table_cut.cpp
index 5ac3ab6ebb..4830516b1d 100644
--- a/src/EXTRA-MOLECULE/dihedral_table_cut.cpp
+++ b/src/EXTRA-MOLECULE/dihedral_table_cut.cpp
@@ -36,13 +36,13 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 static const char cite_dihedral_tablecut[] =
-  "dihedral_style  table/cut  command:\n\n"
+  "dihedral_style table/cut command: doi:10.1021/acs.jctc.7b01229\n\n"
   "@Article{Salerno17,\n"
   " author =  {K. M. Salerno and N. Bernstein},\n"
   " title =   {Persistence Length, End-to-End Distance, and Structure of Coarse-Grained Polymers},\n"
-  " journal = {J.~Chem.~Theory Comput.},\n"
+  " journal = {J.~Chem.\\ Theory Comput.},\n"
   " year =    2018,\n"
-  " DOI = 10.1021/acs.jctc.7b01229"
+  " DOI = \"10.1021/acs.jctc.7b01229\"\n"
   "}\n\n";
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/EXTRA-PAIR/pair_e3b.cpp b/src/EXTRA-PAIR/pair_e3b.cpp
index 5011cc01e0..ab68b5c729 100644
--- a/src/EXTRA-PAIR/pair_e3b.cpp
+++ b/src/EXTRA-PAIR/pair_e3b.cpp
@@ -468,40 +468,40 @@ void PairE3B::init_style()
 }
 
 static const char cite_E3B1[] =
-    "Explicit Three-Body (E3B) potential for water:\n\n"
+    "Explicit Three-Body (E3B) potential for water: doi:10.1021/jp8009468\n\n"
     "@article{kumar_water_2008,\n"
     "title = {Water Simulation Model with Explicit Three-Molecule Interactions},\n"
     "volume = {112},\n"
-    "doi = {10.1021/jp8009468},\n"
     "number = {28},\n"
-    "journal = {J Phys. Chem. B},\n"
+    "doi = {10.1021/jp8009468},\n"
+    "journal = {J.~Phys.\\ Chem.~B},\n"
     "author = {Kumar, R. and Skinner, J. L.},\n"
     "year = {2008},\n"
     "pages = {8311--8318}\n"
     "}\n\n";
 
 static const char cite_E3B2[] =
-    "Explicit Three-Body (E3B) potential for water:\n\n"
+    "Explicit Three-Body (E3B) potential for water: doi:10.1063/1.3587053\n\n"
     "@article{tainter_robust_2011,\n"
-    "title = {Robust three-body water simulation model},\n"
+    "title = {Robust Three-Body Water Simulation Model},\n"
     "volume = {134},\n"
     "doi = {10.1063/1.3587053},\n"
     "number = {18},\n"
-    "journal = {J. Chem. Phys},\n"
+    "journal = {J.~Chem.\\ Phys},\n"
     "author = {Tainter, C. J. and Pieniazek, P. A. and Lin, Y.-S. and Skinner, J. L.},\n"
     "year = {2011},\n"
     "pages = {184501}\n"
     "}\n\n";
 
 static const char cite_E3B3[] =
-    "Explicit Three-Body (E3B) potential for water:\n\n"
+    "Explicit Three-Body (E3B) potential for water: doi:10.1021/acs.jctc.5b00117\n\n"
     "@article{tainter_reparametrized_2015,\n"
     "title = {Reparametrized {E3B} (Explicit Three-Body) Water Model Using the {TIP4P/2005} Model "
     "as a Reference},\n"
     "volume = {11},\n"
     "doi = {10.1021/acs.jctc.5b00117},\n"
     "number = {5},\n"
-    "journal = {J. Chem. Theory Comput.},\n"
+    "journal = {J.~Chem.\\ Theory Comput.},\n"
     "author = {Tainter, Craig J. and Shi, Liang and Skinner, James L.},\n"
     "year = {2015},\n"
     "pages = {2268--2277}\n"
diff --git a/src/EXTRA-PAIR/pair_lj96_cut.cpp b/src/EXTRA-PAIR/pair_lj96_cut.cpp
index 778dfbb562..4b7c2912b0 100644
--- a/src/EXTRA-PAIR/pair_lj96_cut.cpp
+++ b/src/EXTRA-PAIR/pair_lj96_cut.cpp
@@ -487,7 +487,7 @@ void PairLJ96Cut::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -496,8 +496,8 @@ void PairLJ96Cut::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 }
 
diff --git a/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp b/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
index a62aabf3a5..3841b50d45 100644
--- a/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
+++ b/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
@@ -688,7 +688,7 @@ void PairLJExpandCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -699,8 +699,8 @@ void PairLJExpandCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // insure use of KSpace long-range solver, set g_ewald
diff --git a/src/EXTRA-PAIR/pair_lj_relres.cpp b/src/EXTRA-PAIR/pair_lj_relres.cpp
index 5d1ed4fdf0..88621fe54a 100644
--- a/src/EXTRA-PAIR/pair_lj_relres.cpp
+++ b/src/EXTRA-PAIR/pair_lj_relres.cpp
@@ -31,18 +31,18 @@
 using namespace LAMMPS_NS;
 
 static const char cite_relres[] =
-  "Pair style lj/relres: doi:10.1021/acs.jctc.0c01003\n\n"
+  "Pair style lj/relres: doi:10.1021/acs.jctc.0c01003, doi:10.1021/acs.jctc.0c01003\n\n"
   "@Article{Chaimovich1,\n"
   " author = {A. Chaimovich, C. Peter, K. Kremer},\n"
-  " title = {Relative resolution: A hybrid formalism for fluid mixtures},\n"
-  " journal = {J.~Chem.~Phys.},\n"
+  " title = {Relative Resolution: {A} Hybrid Formalism for Fluid Mixtures},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2015,\n"
   " volume =  143,\n"
   " pages =   {243107}\n"
   "@Article{Chaimovich2,\n"
-  " author = {M. Chaimovich, A. Chaimovich},\n"
+  " author = {M. Chaimovich and A. Chaimovich},\n"
   " title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS},\n"
-  " journal = {J.~Chem.~Theory~Comput.},\n"
+  " journal = {J.~Chem.\\ Theory Comput.},\n"
   " year =    2021,\n"
   " volume =  17,\n"
   " pages =   {1045--1059}\n"
diff --git a/src/EXTRA-PAIR/pair_mie_cut.cpp b/src/EXTRA-PAIR/pair_mie_cut.cpp
index dff41ce81b..8556bacb30 100644
--- a/src/EXTRA-PAIR/pair_mie_cut.cpp
+++ b/src/EXTRA-PAIR/pair_mie_cut.cpp
@@ -499,7 +499,7 @@ void PairMIECut::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -508,8 +508,8 @@ void PairMIECut::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 }
 
diff --git a/src/EXTRA-PAIR/pair_momb.cpp b/src/EXTRA-PAIR/pair_momb.cpp
index 2adb206308..d8b6e04d11 100644
--- a/src/EXTRA-PAIR/pair_momb.cpp
+++ b/src/EXTRA-PAIR/pair_momb.cpp
@@ -32,16 +32,16 @@
 using namespace LAMMPS_NS;
 
 static const char cite_momb[] =
-  "Pair style momb:\n\n"
+  "Pair style momb: doi:10.1021/jp412098n\n\n"
   "@Article{pair_momb_2015,\n"
-  "title = {A force field for describing the polyvinylpyrrolidone-mediated"
-       " solution-phase synthesis of shape-selective Ag nanoparticles.},\n"
+  "title = {A Force Field for Describing the Polyvinylpyrrolidone-Mediated\n"
+  "    Solution-Phase Synthesis of Shape-Selective {Ag} Nanoparticles},\n"
   "volume = {118},\n"
   "number = {6},\n"
   "url = {https://doi.org/10.1021/jp412098n},\n"
   "doi = {10.1021/jp412098n},\n"
-  "journal = {J. Phys. Chem. C},\n"
-  "author = {Zhou, Ya, Wissam A. Saidi, and Kristen A. Fichthorn},\n"
+  "journal = {J.~Phys.\\ Chem.~C},\n"
+  "author = {Zhou, Ya and Wissam A. Saidi and Kristen A. Fichthorn},\n"
   "year = {2014},\n"
   "pages = {3366--3374}\n"
   "}\n\n";
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..7d2831e179 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;
@@ -294,7 +294,7 @@ void FixAdaptFEP::init()
 
       if (ad->pdim == 2 && (strcmp(force->pair_style,"hybrid") == 0 ||
                             strcmp(force->pair_style,"hybrid/overlay") == 0)) {
-        auto pair = dynamic_cast<PairHybrid *>( force->pair);
+        auto pair = dynamic_cast<PairHybrid *>(force->pair);
         for (i = ad->ilo; i <= ad->ihi; i++)
           for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
             if (!pair->check_ijtype(i,j,ad->pstyle))
@@ -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/FEP/pair_lj_charmm_coul_long_soft.cpp b/src/FEP/pair_lj_charmm_coul_long_soft.cpp
index 119c545579..63e7be5490 100644
--- a/src/FEP/pair_lj_charmm_coul_long_soft.cpp
+++ b/src/FEP/pair_lj_charmm_coul_long_soft.cpp
@@ -692,7 +692,7 @@ void PairLJCharmmCoulLongSoft::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -714,8 +714,8 @@ void PairLJCharmmCoulLongSoft::init_style()
   // set & error check interior rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) {
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) {
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     if (MIN(cut_lj,cut_coul) < cut_respa[3])
       error->all(FLERR,"Pair cutoff < Respa interior cutoff");
     if (cut_lj_inner < cut_respa[1])
diff --git a/src/FEP/pair_lj_cut_coul_long_soft.cpp b/src/FEP/pair_lj_cut_coul_long_soft.cpp
index d3e0ca8a88..8090562c3e 100644
--- a/src/FEP/pair_lj_cut_coul_long_soft.cpp
+++ b/src/FEP/pair_lj_cut_coul_long_soft.cpp
@@ -635,7 +635,7 @@ void PairLJCutCoulLongSoft::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -646,8 +646,8 @@ void PairLJCutCoulLongSoft::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // insure use of KSpace long-range solver, set g_ewald
diff --git a/src/FEP/pair_lj_cut_soft.cpp b/src/FEP/pair_lj_cut_soft.cpp
index 8cf61f013c..2f2b29af86 100644
--- a/src/FEP/pair_lj_cut_soft.cpp
+++ b/src/FEP/pair_lj_cut_soft.cpp
@@ -513,7 +513,7 @@ void PairLJCutSoft::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -522,8 +522,8 @@ void PairLJCutSoft::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 }
 
diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 3ca57133a9..0de2ab51f8 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -53,51 +53,59 @@ extern double lmp_gpu_update_bin_size(const double subx, const double suby, cons
                                       const int nlocal, const double cut);
 
 static const char cite_gpu_package[] =
-  "GPU package (short-range, long-range and three-body potentials):\n\n"
+  "GPU package (short-range, long-range and three-body potentials): doi:10.1016/j.cpc.2010.12.021, doi:10.1016/j.cpc.2011.10.012, doi:10.1016/j.cpc.2013.08.002, doi:10.1016/j.commatsci.2014.10.068, doi:10.1016/j.cpc.2016.10.020, doi:10.3233/APC200086\n\n"
   "@Article{Brown11,\n"
-  " author = {W. M. Brown, P. Wang, S. J. Plimpton, A. N. Tharrington},\n"
-  " title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Short Range Forces},\n"
-  " journal = {Comp.~Phys.~Comm.},\n"
+  " author = {W. M. Brown and P. Wang and S. J. Plimpton and A. N. Tharrington},\n"
+  " title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Short Range Forces},\n"
+  " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2011,\n"
   " volume =  182,\n"
-  " pages =   {898--911}\n"
+  " pages =   {898--911},\n"
+  " doi =     {10.1016/j.cpc.2010.12.021}\n"
   "}\n\n"
   "@Article{Brown12,\n"
-  " author = {W. M. Brown, A. Kohlmeyer, S. J. Plimpton, A. N. Tharrington},\n"
+  " author = {W. M. Brown and A. Kohlmeyer and S. J. Plimpton and A. N. Tharrington},\n"
   " title = {Implementing Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle Particle-Mesh},\n"
-  " journal = {Comp.~Phys.~Comm.},\n"
+  " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2012,\n"
   " volume =  183,\n"
+  " doi =     {10.1016/j.cpc.2011.10.012},\n"
   " pages =   {449--459}\n"
   "}\n\n"
   "@Article{Brown13,\n"
-  " author = {W. M. Brown, Y. Masako},\n"
-  " title = {Implementing Molecular Dynamics on Hybrid High Performance Computers – Three-Body Potentials},\n"
-  " journal = {Comp.~Phys.~Comm.},\n"
+  " author = {W. M. Brown and Y. Masako},\n"
+  " title = {Implementing Molecular Dynamics on Hybrid High Performance Computers---Three-Body Potentials},\n"
+  " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2013,\n"
   " volume =  184,\n"
-  " pages =   {2785--2793}\n"
+  " pages =   {2785--2793},\n"
+  " doi =     {10.1016/j.cpc.2013.08.002},\n"
   "}\n\n"
   "@Article{Trung15,\n"
-  " author = {T. D. Nguyen, S. J. Plimpton},\n"
-  " title = {Accelerating dissipative particle dynamics simulations for soft matter systems},\n"
-  " journal = {Comput.~Mater.~Sci.},\n"
+  " author = {T. D. Nguyen and S. J. Plimpton},\n"
+  " title = {Accelerating Dissipative Particle Dynamics Simulations for Soft Matter Systems},\n"
+  " journal = {Comput.\\ Mater.\\ Sci.},\n"
   " year =    2015,\n"
+  " doi =     {10.1016/j.commatsci.2014.10.068},\n"
   " volume =  100,\n"
   " pages =   {173--180}\n"
   "}\n\n"
   "@Article{Trung17,\n"
   " author = {T. D. Nguyen},\n"
-  " title = {GPU-accelerated Tersoff potentials for massively parallel Molecular Dynamics simulations},\n"
-  " journal = {Comp.~Phys.~Comm.},\n"
+  " title = {{GPU}-Accelerated {T}ersoff Potentials for Massively Parallel\n"
+  "    Molecular Dynamics Simulations},\n"
+  " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2017,\n"
+  " doi =     {10.1016/j.cpc.2016.10.020},\n"
   " volume =  212,\n"
   " pages =   {113--122}\n"
   "}\n\n"
-  "@Article{Nikolskiy19,\n"
-  " author = {V. Nikolskiy, V. Stegailov},\n"
-  " title = {GPU acceleration of four-site water models in LAMMPS},\n"
-  " journal = {Proceeding of the International Conference on Parallel Computing (ParCo 2019), Prague, Czech Republic},\n"
+  "@inproceedings{Nikolskiy19,\n"
+  " author = {V. Nikolskiy and V. Stegailov},\n"
+  " title = {{GPU} Acceleration of Four-Site Water Models in {LAMMPS}},\n"
+  " booktitle = {Proceedings of the International Conference on Parallel\n"
+  "    Computing (ParCo 2019), Prague, Czech Republic},\n"
+  " doi =     {10.3233/APC200086},\n"
   " year =    2019\n"
   "}\n\n";
 
@@ -286,7 +294,7 @@ void FixGPU::init()
   // rRESPA support
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    _nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    _nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -300,9 +308,9 @@ void FixGPU::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) post_force(vflag);
   else {
     // In setup only, all forces calculated on GPU are put in the outer level
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(_nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(_nlevels_respa-1);
     post_force(vflag);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(_nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(_nlevels_respa-1);
   }
 }
 
diff --git a/src/GPU/fix_nve_asphere_gpu.cpp b/src/GPU/fix_nve_asphere_gpu.cpp
index 1139c56272..1112641837 100644
--- a/src/GPU/fix_nve_asphere_gpu.cpp
+++ b/src/GPU/fix_nve_asphere_gpu.cpp
@@ -165,7 +165,7 @@ FixNVEAsphereGPU::FixNVEAsphereGPU(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEAsphereGPU::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
 
diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
index 5c2c391136..938aeaea3f 100644
--- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
@@ -186,8 +186,9 @@ void PairLJCutTIP4PLongGPU::init_style()
   alpha = qdist / (cos(0.5 * theta) * blen);
 
   cut_coulsq = cut_coul * cut_coul;
-  double cut_coulsqplus = (cut_coul + qdist + blen) * (cut_coul + qdist + blen);
-  if (maxcut < cut_coulsqplus) { cell_size = (cut_coul + qdist + blen) + neighbor->skin; }
+  double cut_coulplus = cut_coul + qdist + blen;
+  double cut_coulsqplus = cut_coulplus * cut_coulplus;
+  if (maxcut < cut_coulsqplus) { cell_size = cut_coulplus + neighbor->skin; }
   if (comm->cutghostuser < cell_size) {
     if (comm->me == 0)
       error->warning(FLERR,
@@ -205,7 +206,7 @@ void PairLJCutTIP4PLongGPU::init_style()
   GPU_EXTRA::check_flag(success, error, world);
   if (gpu_mode == GPU_FORCE) {
     auto req = neighbor->add_request(this, NeighConst::REQ_FULL);
-    req->set_cutoff(cut_coul + qdist + blen + neighbor->skin);
+    req->set_cutoff(cut_coulplus + neighbor->skin);
   }
 }
 
diff --git a/src/GPU/pair_lj_spica_coul_long_gpu.cpp b/src/GPU/pair_lj_spica_coul_long_gpu.cpp
index 9c72fe5ed3..a1f7838a59 100644
--- a/src/GPU/pair_lj_spica_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_spica_coul_long_gpu.cpp
@@ -42,23 +42,23 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 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);
+                    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 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);
+                           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 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);
+                        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 spical_gpu_bytes();
 
 #include "lj_spica_common.h"
@@ -111,17 +111,17 @@ void PairLJSPICACoulLongGPU::compute(int eflag, int vflag)
     }
     inum = atom->nlocal;
     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);
+                                      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);
   } else {
     inum = list->inum;
     ilist = list->ilist;
     numneigh = list->numneigh;
     firstneigh = list->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);
+                       eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success, atom->q,
+                       atom->nlocal, domain->boxlo, domain->prd);
   }
   if (!success) error->one(FLERR, "Insufficient memory on accelerator");
 
@@ -144,7 +144,8 @@ void PairLJSPICACoulLongGPU::compute(int eflag, int vflag)
 
 void PairLJSPICACoulLongGPU::init_style()
 {
-  if (!atom->q_flag) error->all(FLERR, "Pair style lj/spica/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;
@@ -176,10 +177,10 @@ void PairLJSPICACoulLongGPU::init_style()
   int maxspecial = 0;
   if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
-  int success =
-      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);
+  int success = 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);
 
   if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL);
@@ -196,7 +197,7 @@ double PairLJSPICACoulLongGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 template <int EVFLAG, int EFLAG>
 void PairLJSPICACoulLongGPU::cpu_compute(int start, int inum, int *ilist, int *numneigh,
-                                       int **firstneigh)
+                                         int **firstneigh)
 {
   int i, j, ii, jj;
   double qtmp, xtmp, ytmp, ztmp;
diff --git a/src/GPU/pair_lj_spica_gpu.cpp b/src/GPU/pair_lj_spica_gpu.cpp
index 394480428c..24f556a3b6 100644
--- a/src/GPU/pair_lj_spica_gpu.cpp
+++ b/src/GPU/pair_lj_spica_gpu.cpp
@@ -33,19 +33,19 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 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);
+                   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 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 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);
+                          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 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 spica_gpu_bytes();
 
 #include "lj_spica_common.h"
@@ -98,15 +98,15 @@ void PairLJSPICAGPU::compute(int eflag, int vflag)
     inum = atom->nlocal;
     firstneigh =
         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);
+                            atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom,
+                            host_start, &ilist, &numneigh, cpu_time, success);
   } else {
     inum = list->inum;
     ilist = list->ilist;
     numneigh = list->numneigh;
     firstneigh = list->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);
+                      eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success);
   }
   if (!success) error->one(FLERR, "Insufficient memory on accelerator");
 
@@ -150,8 +150,8 @@ void PairLJSPICAGPU::init_style()
   if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   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);
+                               force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf,
+                               maxspecial, cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success, error, world);
 
   if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL);
diff --git a/src/GRANULAR/compute_contact_atom.cpp b/src/GRANULAR/compute_contact_atom.cpp
index 91511f57ec..b090fb8631 100644
--- a/src/GRANULAR/compute_contact_atom.cpp
+++ b/src/GRANULAR/compute_contact_atom.cpp
@@ -32,17 +32,16 @@ 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 && narg != 4) 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");
+    if (jgroup == -1) error->all(FLERR, "Compute contact/atom group2 ID {} does not exist", group2);
     jgroupbit = group->bitmask[jgroup];
   }
 
@@ -54,8 +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");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -63,6 +61,7 @@ ComputeContactAtom::ComputeContactAtom(LAMMPS *lmp, int narg, char **arg) :
 ComputeContactAtom::~ComputeContactAtom()
 {
   memory->destroy(contact);
+  delete[] group2;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/GRANULAR/fix_freeze.cpp b/src/GRANULAR/fix_freeze.cpp
index d3ed4db921..576daaff9c 100644
--- a/src/GRANULAR/fix_freeze.cpp
+++ b/src/GRANULAR/fix_freeze.cpp
@@ -73,11 +73,11 @@ void FixFreeze::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp
index 7a8bf630df..00455096f8 100644
--- a/src/GRANULAR/fix_pour.cpp
+++ b/src/GRANULAR/fix_pour.cpp
@@ -131,7 +131,7 @@ FixPour::FixPour(LAMMPS *lmp, int narg, char **arg) :
 
       if (atom->molecular == Atom::TEMPLATE && onemols != atom->avec->onemols)
         error->all(FLERR, "Fix pour molecule template ID must be same as atom style template ID");
-      onemols[i]->check_attributes(0);
+      onemols[i]->check_attributes();
 
       // fix pour uses geoemetric center of molecule for insertion
 
diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
index da7af48e82..f59a7fa2e1 100644
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -498,7 +498,7 @@ void FixWallGran::init()
   dt = update->dt;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // check for FixRigid so can extract rigid body masses
 
@@ -550,9 +550,9 @@ void FixWallGran::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index 013c63172d..df46e27b95 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -102,7 +102,7 @@ PairGranular::PairGranular(LAMMPS *lmp) : Pair(lmp)
   // this is so final order of Modify:fix will conform to input script
 
   fix_history = nullptr;
-  fix_dummy = dynamic_cast<FixDummy *>( modify->add_fix("NEIGH_HISTORY_GRANULAR_DUMMY all DUMMY"));
+  fix_dummy = dynamic_cast<FixDummy *>(modify->add_fix("NEIGH_HISTORY_GRANULAR_DUMMY all DUMMY"));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1130,7 +1130,7 @@ void PairGranular::init_style()
   // this is so its order in the fix list is preserved
 
   if (use_history && fix_history == nullptr) {
-    fix_history = dynamic_cast<FixNeighHistory *>( modify->replace_fix("NEIGH_HISTORY_GRANULAR_DUMMY",
+    fix_history = dynamic_cast<FixNeighHistory *>(modify->replace_fix("NEIGH_HISTORY_GRANULAR_DUMMY",
                                                           "NEIGH_HISTORY_GRANULAR"
                                                           " all NEIGH_HISTORY "
                                                           + std::to_string(size_history),1));
@@ -1199,7 +1199,7 @@ void PairGranular::init_style()
   // set fix which stores history info
 
   if (size_history > 0) {
-    fix_history = dynamic_cast<FixNeighHistory *>( modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR"));
+    fix_history = dynamic_cast<FixNeighHistory *>(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR"));
     if (!fix_history) error->all(FLERR,"Could not find pair fix neigh history ID");
   }
 }
diff --git a/src/H5MD/dump_h5md.cpp b/src/H5MD/dump_h5md.cpp
index 868dd81093..2bb5af3043 100644
--- a/src/H5MD/dump_h5md.cpp
+++ b/src/H5MD/dump_h5md.cpp
@@ -73,23 +73,24 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
   format_default = nullptr;
   flush_flag = 0;
   unwrap_flag = 0;
-  datafile_from_dump = -1;
-  author_name=nullptr;
+  other_dump = nullptr;
+  author_name = nullptr;
 
   every_dump = utils::inumeric(FLERR,arg[3],false,lmp);
   every_position = every_image = -1;
   every_velocity = every_force = every_species = -1;
   every_charge = -1;
 
-  do_box=true;
-  create_group=true;
+  do_box = true;
+  create_group = true;
 
   bool box_is_set, create_group_is_set;
   box_is_set = create_group_is_set = false;
-  int iarg=5;
+  int iarg = 5;
   int n_parsed, default_every;
-  size_one=0;
-  if (every_dump==0) default_every=0; else default_every=1;
+  size_one = 0;
+  if (every_dump==0) default_every=0;
+  else default_every=1;
 
   while (iarg<narg) {
     if (strcmp(arg[iarg], "position")==0) {
@@ -140,11 +141,8 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
       }
       if (box_is_set||create_group_is_set)
         error->all(FLERR, "Cannot set file_from in dump h5md after box or create_group");
-      int idump;
-      for (idump = 0; idump < output->ndump; idump++)
-        if (strcmp(arg[iarg+1],output->dump[idump]->id) == 0) break;
-      if (idump == output->ndump) error->all(FLERR,"Cound not find dump_modify ID");
-      datafile_from_dump = idump;
+      other_dump = dynamic_cast<DumpH5MD *>(output->get_dump_by_id(arg[iarg+1]));
+      if (!other_dump) error->all(FLERR,"Cound not find dump_modify H5MD dump ID {}", arg[iarg+1]);
       do_box=false;
       create_group=false;
       iarg+=2;
@@ -166,9 +164,8 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
       if (iarg+1>=narg) {
         error->all(FLERR, "Invalid number of arguments in dump h5md");
       }
-      if (author_name==nullptr) {
-        author_name = new char[strlen(arg[iarg])+1];
-        strcpy(author_name, arg[iarg+1]);
+      if (!author_name) {
+        author_name = utils::strdup(arg[iarg+1]);
       } else {
         error->all(FLERR, "Illegal dump h5md command: author argument repeated");
       }
@@ -262,7 +259,7 @@ void DumpH5MD::openfile()
   }
 
   if (me == 0) {
-    if (datafile_from_dump<0) {
+    if (!other_dump) {
       if (author_name==nullptr) {
         datafile = h5md_create_file(filename, "N/A", nullptr, "lammps", LAMMPS_VERSION);
       } else {
@@ -296,8 +293,6 @@ void DumpH5MD::openfile()
         h5md_write_string_attribute(particles_data.group, "charge", "type", "effective");
       }
     } else {
-      DumpH5MD* other_dump;
-      other_dump=(DumpH5MD*)output->dump[datafile_from_dump];
       datafile = other_dump->datafile;
       group_name_length = strlen(group->names[igroup]);
       group_name = new char[group_name_length];
diff --git a/src/H5MD/dump_h5md.h b/src/H5MD/dump_h5md.h
index 6634cdb8ae..7d766e0eec 100644
--- a/src/H5MD/dump_h5md.h
+++ b/src/H5MD/dump_h5md.h
@@ -35,9 +35,9 @@ class DumpH5MD : public Dump {
   int natoms, ntotal;
   int unwrap_flag;    // 1 if atom coords are unwrapped, 0 if no
   h5md_file datafile;
-  int datafile_from_dump;
   h5md_particles_group particles_data;
   char *author_name;
+  DumpH5MD *other_dump;
 
   bool do_box;
   bool create_group;
@@ -60,7 +60,7 @@ class DumpH5MD : public Dump {
   void init_style() override;
   int modify_param(int, char **) override;
   void openfile() override;
-  void write_header(bigint) override {};
+  void write_header(bigint) override{};
   void pack(tagint *) override;
   void write_data(int, double *) override;
 
diff --git a/src/INTEL/angle_charmm_intel.cpp b/src/INTEL/angle_charmm_intel.cpp
index 1bdf2acb29..48e179c997 100644
--- a/src/INTEL/angle_charmm_intel.cpp
+++ b/src/INTEL/angle_charmm_intel.cpp
@@ -166,10 +166,10 @@ void AngleCharmmIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = anglelist[n].a;
-      const int i2 = anglelist[n].b;
-      const int i3 = anglelist[n].c;
-      const int type = anglelist[n].t;
+      const int i1 = IP_PRE_dword_index(anglelist[n].a);
+      const int i2 = IP_PRE_dword_index(anglelist[n].b);
+      const int i3 = IP_PRE_dword_index(anglelist[n].c);
+      const int type = IP_PRE_dword_index(anglelist[n].t);
 
       // 1st bond
 
diff --git a/src/INTEL/angle_harmonic_intel.cpp b/src/INTEL/angle_harmonic_intel.cpp
index 8d3d44f528..57dc152fbf 100644
--- a/src/INTEL/angle_harmonic_intel.cpp
+++ b/src/INTEL/angle_harmonic_intel.cpp
@@ -166,10 +166,10 @@ void AngleHarmonicIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = anglelist[n].a;
-      const int i2 = anglelist[n].b;
-      const int i3 = anglelist[n].c;
-      const int type = anglelist[n].t;
+      const int i1 = IP_PRE_dword_index(anglelist[n].a);
+      const int i2 = IP_PRE_dword_index(anglelist[n].b);
+      const int i3 = IP_PRE_dword_index(anglelist[n].c);
+      const int type = IP_PRE_dword_index(anglelist[n].t);
 
       // 1st bond
 
diff --git a/src/INTEL/bond_fene_intel.cpp b/src/INTEL/bond_fene_intel.cpp
index 5cd14dc230..12579372e9 100644
--- a/src/INTEL/bond_fene_intel.cpp
+++ b/src/INTEL/bond_fene_intel.cpp
@@ -163,9 +163,9 @@ void BondFENEIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = bondlist[n].a;
-      const int i2 = bondlist[n].b;
-      const int type = bondlist[n].t;
+      const int i1 = IP_PRE_dword_index(bondlist[n].a);
+      const int i2 = IP_PRE_dword_index(bondlist[n].b);
+      const int type = IP_PRE_dword_index(bondlist[n].t);
 
       const flt_t ir0sq = fc.fc[type].ir0sq;
       const flt_t k = fc.fc[type].k;
diff --git a/src/INTEL/bond_harmonic_intel.cpp b/src/INTEL/bond_harmonic_intel.cpp
index 4cb6ba3a8a..b3283f63bc 100644
--- a/src/INTEL/bond_harmonic_intel.cpp
+++ b/src/INTEL/bond_harmonic_intel.cpp
@@ -159,9 +159,9 @@ void BondHarmonicIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = bondlist[n].a;
-      const int i2 = bondlist[n].b;
-      const int type = bondlist[n].t;
+      const int i1 = IP_PRE_dword_index(bondlist[n].a);
+      const int i2 = IP_PRE_dword_index(bondlist[n].b);
+      const int type = IP_PRE_dword_index(bondlist[n].t);
 
       const flt_t delx = x[i1].x - x[i2].x;
       const flt_t dely = x[i1].y - x[i2].y;
diff --git a/src/INTEL/dihedral_charmm_intel.cpp b/src/INTEL/dihedral_charmm_intel.cpp
index b36e5ab505..2b3f8e2208 100644
--- a/src/INTEL/dihedral_charmm_intel.cpp
+++ b/src/INTEL/dihedral_charmm_intel.cpp
@@ -195,11 +195,11 @@ void DihedralCharmmIntel::eval(const int vflag,
     for (int n = nfrom; n < nto; n++) {
     #endif
     for (int n = nfrom; n < nto; n += npl) {
-      const int i1 = dihedrallist[n].a;
-      const int i2 = dihedrallist[n].b;
-      const int i3 = dihedrallist[n].c;
-      const int i4 = dihedrallist[n].d;
-      const int type = dihedrallist[n].t;
+      const int i1 = IP_PRE_dword_index(dihedrallist[n].a);
+      const int i2 = IP_PRE_dword_index(dihedrallist[n].b);
+      const int i3 = IP_PRE_dword_index(dihedrallist[n].c);
+      const int i4 = IP_PRE_dword_index(dihedrallist[n].d);
+      const int type = IP_PRE_dword_index(dihedrallist[n].t);
 
       // 1st bond
 
diff --git a/src/INTEL/dihedral_harmonic_intel.cpp b/src/INTEL/dihedral_harmonic_intel.cpp
index 9b504be3ca..831b3a94f4 100644
--- a/src/INTEL/dihedral_harmonic_intel.cpp
+++ b/src/INTEL/dihedral_harmonic_intel.cpp
@@ -163,11 +163,11 @@ void DihedralHarmonicIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = dihedrallist[n].a;
-      const int i2 = dihedrallist[n].b;
-      const int i3 = dihedrallist[n].c;
-      const int i4 = dihedrallist[n].d;
-      const int type = dihedrallist[n].t;
+      const int i1 = IP_PRE_dword_index(dihedrallist[n].a);
+      const int i2 = IP_PRE_dword_index(dihedrallist[n].b);
+      const int i3 = IP_PRE_dword_index(dihedrallist[n].c);
+      const int i4 = IP_PRE_dword_index(dihedrallist[n].d);
+      const int type = IP_PRE_dword_index(dihedrallist[n].t);
 
       // 1st bond
 
diff --git a/src/INTEL/dihedral_opls_intel.cpp b/src/INTEL/dihedral_opls_intel.cpp
index db0618abec..ff54923c34 100644
--- a/src/INTEL/dihedral_opls_intel.cpp
+++ b/src/INTEL/dihedral_opls_intel.cpp
@@ -167,11 +167,11 @@ void DihedralOPLSIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = dihedrallist[n].a;
-      const int i2 = dihedrallist[n].b;
-      const int i3 = dihedrallist[n].c;
-      const int i4 = dihedrallist[n].d;
-      const int type = dihedrallist[n].t;
+      const int i1 = IP_PRE_dword_index(dihedrallist[n].a);
+      const int i2 = IP_PRE_dword_index(dihedrallist[n].b);
+      const int i3 = IP_PRE_dword_index(dihedrallist[n].c);
+      const int i4 = IP_PRE_dword_index(dihedrallist[n].d);
+      const int type = IP_PRE_dword_index(dihedrallist[n].t);
 
       // 1st bond
 
diff --git a/src/INTEL/fix_nh_intel.cpp b/src/INTEL/fix_nh_intel.cpp
index a6f2ec0478..2f10b63922 100644
--- a/src/INTEL/fix_nh_intel.cpp
+++ b/src/INTEL/fix_nh_intel.cpp
@@ -22,6 +22,7 @@
 #include "domain.h"
 #include "error.h"
 #include "force.h"
+#include "intel_preprocess.h"
 #include "memory.h"
 #include "modify.h"
 #include "neighbor.h"
@@ -100,6 +101,7 @@ void FixNHIntel::remap()
     #pragma vector aligned
     #endif
     for (int i = 0; i < nlocal; i++) {
+      i = IP_PRE_dword_index(i);
       const double d0 = x[i].x - b0;
       const double d1 = x[i].y - b1;
       const double d2 = x[i].z - b2;
@@ -118,6 +120,7 @@ void FixNHIntel::remap()
     #endif
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & dilate_group_bit) {
+        i = IP_PRE_dword_index(i);
         const double d0 = x[i].x - b0;
         const double d1 = x[i].y - b1;
         const double d2 = x[i].z - b2;
@@ -287,6 +290,7 @@ void FixNHIntel::remap()
     #pragma vector aligned
     #endif
     for (int i = 0; i < nlocal; i++) {
+      i = IP_PRE_dword_index(i);
       x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0;
       x[i].y = h1*x[i].y + h3*x[i].z + nb1;
       x[i].z = h2*x[i].z + nb2;
@@ -302,6 +306,7 @@ void FixNHIntel::remap()
     #endif
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & dilate_group_bit) {
+        i = IP_PRE_dword_index(i);
         x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0;
         x[i].y = h1*x[i].y + h3*x[i].z + nb1;
         x[i].z = h2*x[i].z + nb2;
@@ -432,6 +437,7 @@ void FixNHIntel::nh_v_press()
     #pragma vector aligned
     #endif
     for (int i = 0; i < nlocal; i++) {
+      i = IP_PRE_dword_index(i);
       v[i].x *= f0;
       v[i].y *= f1;
       v[i].z *= f2;
@@ -447,6 +453,7 @@ void FixNHIntel::nh_v_press()
     #endif
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & groupbit) {
+        i = IP_PRE_dword_index(i);
         v[i].x *= f0;
         v[i].y *= f1;
         v[i].z *= f2;
diff --git a/src/INTEL/fix_nve_asphere_intel.cpp b/src/INTEL/fix_nve_asphere_intel.cpp
index fa68c9bb4a..2917edd3e8 100644
--- a/src/INTEL/fix_nve_asphere_intel.cpp
+++ b/src/INTEL/fix_nve_asphere_intel.cpp
@@ -49,7 +49,7 @@ FixNVEAsphereIntel::FixNVEAsphereIntel(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEAsphereIntel::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
 
diff --git a/src/INTEL/fix_nvt_sllod_intel.cpp b/src/INTEL/fix_nvt_sllod_intel.cpp
index bc13d1d677..eb11c8a7bb 100644
--- a/src/INTEL/fix_nvt_sllod_intel.cpp
+++ b/src/INTEL/fix_nvt_sllod_intel.cpp
@@ -70,7 +70,7 @@ void FixNVTSllodIntel::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform "
                    "remap option");
       break;
diff --git a/src/INTEL/improper_cvff_intel.cpp b/src/INTEL/improper_cvff_intel.cpp
index bc3c1d06e8..ad0702f7b1 100644
--- a/src/INTEL/improper_cvff_intel.cpp
+++ b/src/INTEL/improper_cvff_intel.cpp
@@ -168,11 +168,11 @@ void ImproperCvffIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = improperlist[n].a;
-      const int i2 = improperlist[n].b;
-      const int i3 = improperlist[n].c;
-      const int i4 = improperlist[n].d;
-      const int type = improperlist[n].t;
+      const int i1 = IP_PRE_dword_index(improperlist[n].a);
+      const int i2 = IP_PRE_dword_index(improperlist[n].b);
+      const int i3 = IP_PRE_dword_index(improperlist[n].c);
+      const int i4 = IP_PRE_dword_index(improperlist[n].d);
+      const int type = IP_PRE_dword_index(improperlist[n].t);
 
       // geometry of 4-body
 
diff --git a/src/INTEL/improper_harmonic_intel.cpp b/src/INTEL/improper_harmonic_intel.cpp
index 615d080446..d71c0bdf10 100644
--- a/src/INTEL/improper_harmonic_intel.cpp
+++ b/src/INTEL/improper_harmonic_intel.cpp
@@ -170,11 +170,11 @@ void ImproperHarmonicIntel::eval(const int vflag,
     #else
     for (int n = nfrom; n < nto; n += npl) {
     #endif
-      const int i1 = improperlist[n].a;
-      const int i2 = improperlist[n].b;
-      const int i3 = improperlist[n].c;
-      const int i4 = improperlist[n].d;
-      const int type = improperlist[n].t;
+      const int i1 = IP_PRE_dword_index(improperlist[n].a);
+      const int i2 = IP_PRE_dword_index(improperlist[n].b);
+      const int i3 = IP_PRE_dword_index(improperlist[n].c);
+      const int i4 = IP_PRE_dword_index(improperlist[n].d);
+      const int type = IP_PRE_dword_index(improperlist[n].t);
 
       // geometry of 4-body
 
diff --git a/src/INTEL/intel_preprocess.h b/src/INTEL/intel_preprocess.h
index c7bd60b00b..7ff8f7d099 100644
--- a/src/INTEL/intel_preprocess.h
+++ b/src/INTEL/intel_preprocess.h
@@ -16,10 +16,16 @@
    Contributing author: W. Michael Brown (Intel)
 ------------------------------------------------------------------------- */
 
+#include "lmptype.h"
+
 #ifdef __INTEL_LLVM_COMPILER
 #define USE_OMP_SIMD
 #define __INTEL_COMPILER __INTEL_LLVM_COMPILER
 #define __INTEL_COMPILER_BUILD_DATE __INTEL_LLVM_COMPILER
+// Indicate to vectorizer that it is safe to use dword indexed gather
+#define IP_PRE_dword_index(i) ((i) & NEIGHMASK)
+#else
+#define IP_PRE_dword_index(i) i
 #endif
 
 #ifdef __INTEL_COMPILER
diff --git a/src/INTEL/npair_full_bin_ghost_intel.cpp b/src/INTEL/npair_full_bin_ghost_intel.cpp
index b0c052d35b..e6ca266933 100644
--- a/src/INTEL/npair_full_bin_ghost_intel.cpp
+++ b/src/INTEL/npair_full_bin_ghost_intel.cpp
@@ -370,7 +370,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
           #pragma vector aligned
           #endif
           for (int u = 0; u < ncount; u++) {
-            const int j = tj[u];
+            const int j = IP_PRE_dword_index(tj[u]);
             tx[u] = x[j].x;
             ty[u] = x[j].y;
             tz[u] = x[j].z;
diff --git a/src/INTEL/npair_intel.cpp b/src/INTEL/npair_intel.cpp
index f6783fce40..cfbea387a0 100644
--- a/src/INTEL/npair_intel.cpp
+++ b/src/INTEL/npair_intel.cpp
@@ -359,7 +359,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
           #pragma vector aligned
           #endif
           for (int u = 0; u < ncount; u++) {
-            const int j = tj[u];
+            const int j = IP_PRE_dword_index(tj[u]);
             tx[u] = x[j].x;
             ty[u] = x[j].y;
             tz[u] = x[j].z;
@@ -387,7 +387,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
 #endif
             #endif
             for (int jj = bstart; jj < bend; jj++) {
-              const int j = binpacked[jj];
+              const int j = IP_PRE_dword_index(binpacked[jj]);
               itj[icount] = j;
               itx[icount] = x[j].x;
               ity[icount] = x[j].y;
diff --git a/src/INTEL/pair_buck_coul_cut_intel.cpp b/src/INTEL/pair_buck_coul_cut_intel.cpp
index 57608a090c..62d6d02952 100644
--- a/src/INTEL/pair_buck_coul_cut_intel.cpp
+++ b/src/INTEL/pair_buck_coul_cut_intel.cpp
@@ -265,7 +265,7 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag,
           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 int jtype = x[j].w;
+          const int jtype = IP_PRE_dword_index(x[j].w);
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
           const flt_t r = sqrt(rsq);
           const flt_t r2inv = (flt_t)1.0 / rsq;
diff --git a/src/INTEL/pair_buck_coul_long_intel.cpp b/src/INTEL/pair_buck_coul_long_intel.cpp
index b0638ff68d..1425317a0a 100644
--- a/src/INTEL/pair_buck_coul_long_intel.cpp
+++ b/src/INTEL/pair_buck_coul_long_intel.cpp
@@ -289,7 +289,7 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag,
           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 int jtype = x[j].w;
+          const int jtype = IP_PRE_dword_index(x[j].w);
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
 
           if (rsq < c_forcei[jtype].cutsq) {
diff --git a/src/INTEL/pair_buck_intel.cpp b/src/INTEL/pair_buck_intel.cpp
index 7e3da8daf8..46ea291420 100644
--- a/src/INTEL/pair_buck_intel.cpp
+++ b/src/INTEL/pair_buck_intel.cpp
@@ -253,7 +253,7 @@ void PairBuckIntel::eval(const int offload, const int vflag,
           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 int jtype = x[j].w;
+          const int jtype = IP_PRE_dword_index(x[j].w);
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
           const flt_t r = sqrt(rsq);
           const flt_t r2inv = (flt_t)1.0 / rsq;
diff --git a/src/INTEL/pair_dpd_intel.cpp b/src/INTEL/pair_dpd_intel.cpp
index 06801b0ce0..763bd2fb57 100644
--- a/src/INTEL/pair_dpd_intel.cpp
+++ b/src/INTEL/pair_dpd_intel.cpp
@@ -312,13 +312,13 @@ void PairDPDIntel::eval(const int offload, const int vflag,
             sbindex = jlist[jj] >> SBBITS & 3;
             j = jlist[jj] & NEIGHMASK;
           } else
-            j = jlist[jj];
+            j = IP_PRE_dword_index(jlist[jj]);
 
           const flt_t delx = xtmp - x[j].x;
           const flt_t dely = ytmp - x[j].y;
           const flt_t delz = ztmp - x[j].z;
           if (!ONETYPE) {
-            jtype = x[j].w;
+            jtype = IP_PRE_dword_index(x[j].w);
             icut = parami[jtype].icut;
           }
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
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_eam_intel.cpp b/src/INTEL/pair_eam_intel.cpp
index 2a491e66c9..0fff4f0632 100644
--- a/src/INTEL/pair_eam_intel.cpp
+++ b/src/INTEL/pair_eam_intel.cpp
@@ -347,14 +347,15 @@ void PairEAMIntel::eval(const int offload, const int vflag,
           p = MIN(p,(flt_t)1.0);
           if (!ONETYPE)
             rhor_joff = rhor_ioff + jtype * jstride;
-          const int joff = rhor_joff + m;
+          const int joff = IP_PRE_dword_index(rhor_joff + m);
           flt_t ra;
           ra = ((rhor_spline_e[joff].a*p + rhor_spline_e[joff].b) * p +
                 rhor_spline_e[joff].c) * p + rhor_spline_e[joff].d;
           rhoi += ra;
           if (NEWTON_PAIR) {
             if (!ONETYPE) {
-              const int ioff = jtype * istride + itype * jstride + m;
+              const int ioff = IP_PRE_dword_index(jtype * istride + itype *
+                                                  jstride + m);
               ra = ((rhor_spline_e[ioff].a*p + rhor_spline_e[ioff].b)*p +
                     rhor_spline_e[ioff].c) * p + rhor_spline_e[ioff].d;
             }
@@ -439,7 +440,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
       #pragma vector aligned
       #endif
       for (int ii = iifrom; ii < iito; ++ii) {
-        const int i = ilist[ii];
+        const int i = IP_PRE_dword_index(ilist[ii]);
         int itype;
         if (!ONETYPE) itype = x[i].w;
         flt_t p = rho[i]*frdrho + (flt_t)1.0;
@@ -448,7 +449,7 @@ void PairEAMIntel::eval(const int offload, const int vflag,
         p -= m;
         p = MIN(p,(flt_t)1.0);
         if (!ONETYPE) frho_ioff = itype * fstride;
-        const int ioff = frho_ioff + m;
+        const int ioff = IP_PRE_dword_index(frho_ioff + m);
         fp_f[i] = (frho_spline_f[ioff].a*p + frho_spline_f[ioff].b)*p +
           frho_spline_f[ioff].c;
         if (EFLAG) {
@@ -553,13 +554,14 @@ void PairEAMIntel::eval(const int offload, const int vflag,
           p = MIN(p,(flt_t)1.0);
           if (!ONETYPE)
             rhor_joff = rhor_ioff + jtype * jstride;
-          const int joff = rhor_joff + m;
+          const int joff = IP_PRE_dword_index(rhor_joff + m);
           const flt_t rhojp = (rhor_spline_f[joff].a*p +
                                rhor_spline_f[joff].b)*p +
             rhor_spline_f[joff].c;
           flt_t rhoip;
           if (!ONETYPE) {
-            const int ioff = jtype * istride + itype * jstride + m;
+            const int ioff = IP_PRE_dword_index(jtype * istride +
+                                                itype * jstride + m);
             rhoip = (rhor_spline_f[ioff].a*p + rhor_spline_f[ioff].b)*p +
               rhor_spline_f[ioff].c;
           } else
diff --git a/src/INTEL/pair_gayberne_intel.cpp b/src/INTEL/pair_gayberne_intel.cpp
index c3ce8a8d43..1c2cdf0d49 100644
--- a/src/INTEL/pair_gayberne_intel.cpp
+++ b/src/INTEL/pair_gayberne_intel.cpp
@@ -417,7 +417,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
         for (int jj = 0; jj < jnum; jj++) {
           int jm = jlist[jj];
           int j = jm & NEIGHMASK;
-          const int jtype = x[j].w;
+          const int jtype = IP_PRE_dword_index(x[j].w);
 
           if (ijci[jtype].form == ELLIPSE_ELLIPSE) {
             flt_t delx = x[j].x-xtmp;
@@ -473,7 +473,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag,
           const int sbindex = jlist_form[jj] >> SBBITS & 3;
           const int j = jlist_form[jj] & NEIGHMASK;
           flt_t factor_lj = special_lj[sbindex];
-          const int jtype = jtype_form[jj];
+          const int jtype = IP_PRE_dword_index(jtype_form[jj]);
           const flt_t sigma = ijci[jtype].sigma;
           const flt_t epsilon = ijci[jtype].epsilon;
           const flt_t shape2_0 = ic[jtype].shape2[0];
diff --git a/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp
index e6c528d3a4..9cc76a277c 100644
--- a/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp
+++ b/src/INTEL/pair_lj_charmm_coul_charmm_intel.cpp
@@ -318,7 +318,7 @@ void PairLJCharmmCoulCharmmIntel::eval(const int offload, const int vflag,
           #ifdef INTEL_VMASK
           if (rsq < cut_ljsq) {
           #endif
-            const int jtype = tjtype[jj];
+            const int jtype = IP_PRE_dword_index(tjtype[jj]);
             flt_t r6inv = r2inv * r2inv * r2inv;
             forcelj = r6inv * (lji[jtype].x * r6inv - lji[jtype].y);
             if (EFLAG) evdwl = r6inv*(lji[jtype].z * r6inv - lji[jtype].w);
diff --git a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp
index 3952a7da95..e30c1dec32 100644
--- a/src/INTEL/pair_lj_charmm_coul_long_intel.cpp
+++ b/src/INTEL/pair_lj_charmm_coul_long_intel.cpp
@@ -324,7 +324,7 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
 
           const int j = tj[jj] & NEIGHMASK;
           const int sbindex = tj[jj] >> SBBITS & 3;
-          const int jtype = tjtype[jj];
+          const int jtype = IP_PRE_dword_index(tjtype[jj]);
           const flt_t rsq = trsq[jj];
           const flt_t r2inv = (flt_t)1.0 / rsq;
 
diff --git a/src/INTEL/pair_lj_cut_coul_long_intel.cpp b/src/INTEL/pair_lj_cut_coul_long_intel.cpp
index 098036c2f1..17e6b6361d 100644
--- a/src/INTEL/pair_lj_cut_coul_long_intel.cpp
+++ b/src/INTEL/pair_lj_cut_coul_long_intel.cpp
@@ -287,7 +287,7 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
           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 int jtype = x[j].w;
+          const int jtype = IP_PRE_dword_index(x[j].w);
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
 
           if (rsq < c_forcei[jtype].cutsq) {
@@ -316,8 +316,8 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag,
           forcecoul = forcelj = evdwl = ecoul = (flt_t)0.0;
 
           const int j = tj[jj] & NEIGHMASK;
-          const int sbindex = tj[jj] >> SBBITS & 3;
-          const int jtype = tjtype[jj];
+          const int sbindex = IP_PRE_dword_index(tj[jj] >> SBBITS & 3);
+          const int jtype = IP_PRE_dword_index(tjtype[jj]);
           const flt_t rsq = trsq[jj];
           const flt_t r2inv = (flt_t)1.0 / rsq;
 
diff --git a/src/INTEL/pair_lj_cut_intel.cpp b/src/INTEL/pair_lj_cut_intel.cpp
index 1f3169ab26..c1d9a947f6 100644
--- a/src/INTEL/pair_lj_cut_intel.cpp
+++ b/src/INTEL/pair_lj_cut_intel.cpp
@@ -262,13 +262,13 @@ void PairLJCutIntel::eval(const int offload, const int vflag,
             sbindex = jlist[jj] >> SBBITS & 3;
             j = jlist[jj] & NEIGHMASK;
           } else
-            j = jlist[jj];
+            j = IP_PRE_dword_index(jlist[jj]);
 
           const flt_t delx = xtmp - x[j].x;
           const flt_t dely = ytmp - x[j].y;
           const flt_t delz = ztmp - x[j].z;
           if (!ONETYPE) {
-            jtype = x[j].w;
+            jtype = IP_PRE_dword_index(x[j].w);
             cutsq = ljc12oi[jtype].cutsq;
           }
           const flt_t rsq = delx * delx + dely * dely + delz * delz;
diff --git a/src/INTEL/pair_sw_intel.cpp b/src/INTEL/pair_sw_intel.cpp
index 37fe19260a..6e239afc7d 100644
--- a/src/INTEL/pair_sw_intel.cpp
+++ b/src/INTEL/pair_sw_intel.cpp
@@ -332,7 +332,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
           int jtype, ijtype;
           if (!ONETYPE) {
             jtype = x[j].w;
-            ijtype = itype_offset + jtype;
+            ijtype = IP_PRE_dword_index(itype_offset + jtype);
             cutsq = p2[ijtype].cutsq;
           }
           const flt_t rsq1 = delx * delx + dely * dely + delz * delz;
@@ -378,7 +378,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
           if (EFLAG) fjtmp = (acc_t)0.0;
           int ijtype;
 
-          if (!ONETYPE) ijtype = tjtype[jj] + itype_offset;
+          if (!ONETYPE) ijtype = IP_PRE_dword_index(tjtype[jj] + itype_offset);
           const flt_t rsq1 = trsq[jj];
 
           const flt_t rinvsq1 = (flt_t)1.0 / rsq1;
@@ -459,8 +459,8 @@ void PairSWIntel::eval(const int offload, const int vflag,
             int iktype, ijktype;
             if (!ONETYPE) {
               iktype = tjtype[kk];
-              ijktype = ijkoff + iktype;
-              iktype += itype_offset;
+              ijktype = IP_PRE_dword_index(ijkoff + iktype);
+              iktype = IP_PRE_dword_index(iktype + itype_offset);
               cut = p2[iktype].cut;
               sigma_gamma = p2[iktype].sigma_gamma;
               costheta = p3[ijktype].costheta;
@@ -520,7 +520,7 @@ void PairSWIntel::eval(const int offload, const int vflag,
               }
             }
           } // for kk
-          const int j = tj[jj];
+          const int j = IP_PRE_dword_index(tj[jj]);
           f[j].x += fjxtmp;
           f[j].y += fjytmp;
           f[j].z += fjztmp;
diff --git a/src/INTEL/pppm_intel.cpp b/src/INTEL/pppm_intel.cpp
index 72c5791f75..fc25d64847 100644
--- a/src/INTEL/pppm_intel.cpp
+++ b/src/INTEL/pppm_intel.cpp
@@ -403,7 +403,6 @@ void PPPMIntel::particle_map(IntelBuffers<flt_t,acc_t> *buffers)
       // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
       // current particle coord can be outside global and local box
       // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1
-
       int nx = static_cast<int> ((x[i].x-lo0)*xi+fshift) - OFFSET;
       int ny = static_cast<int> ((x[i].y-lo1)*yi+fshift) - OFFSET;
       int nz = static_cast<int> ((x[i].z-lo2)*zi+fshift) - OFFSET;
@@ -941,6 +940,7 @@ void PPPMIntel::fieldforce_ad(IntelBuffers<flt_t,acc_t> *buffers)
 #endif
     #endif
     for (int i = ifrom; i < ito; i++) {
+      i = IP_PRE_dword_index(i);
       particle_ekx[i] *= hx_inv;
       particle_eky[i] *= hy_inv;
       particle_ekz[i] *= hz_inv;
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..17f2260af4 100644
--- a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
+++ b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp
@@ -47,11 +47,11 @@ using namespace InterLayer;
 static const char cite_ilp[] =
     "ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848\n"
     "@Article{Ouyang2018\n"
-    " author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},\n"
+    " author = {W. Ouyang and D. Mandelli and M. Urbakh and O. Hod},\n"
     " title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},\n"
     " journal = {Nano Letters},\n"
     " volume =  18,\n"
-    " pages =   {6009}\n"
+    " pages =   6009,\n"
     " year =    2018,\n"
     "}\n\n";
 
@@ -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_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp
index 52119cbf12..65163acb48 100644
--- a/src/INTERLAYER/pair_ilp_tmd.cpp
+++ b/src/INTERLAYER/pair_ilp_tmd.cpp
@@ -42,17 +42,18 @@ using namespace InterLayer;
 #define DELTA 4
 #define PGDELTA 1
 
-static const char cite_ilp_tmd[] = "ilp/tmd potential doi/10.1021/acs.jctc.1c00782\n"
-                                   "@Article{Ouyang2021\n"
-                                   " author = {W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. "
-                                   "Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},\n"
-                                   " title = {Anisotropic Interlayer Force Field for Transition "
-                                   "Metal Dichalcogenides: The Case of Molybdenum Disulfide},\n"
-                                   " journal = {J. Chem. Theory Comput.},\n"
-                                   " volume =  17,\n"
-                                   " pages =   {7237–7245}\n"
-                                   " year =    2021,\n"
-                                   "}\n\n";
+static const char cite_ilp_tmd[] =
+    "ilp/tmd potential doi:10.1021/acs.jctc.1c00782\n"
+    "@Article{Ouyang2021\n"
+    "  author = {W. Ouyang and R. Sofer and X. Gao and J. Hermann and\n"
+    "    A. Tkatchenko and L. Kronik and M. Urbakh and O. Hod},\n"
+    "  title = {Anisotropic Interlayer Force Field for Transition\n"
+    "    Metal Dichalcogenides: The Case of Molybdenum Disulfide},\n"
+    "  journal = {J.~Chem.\\ Theory Comput.},\n"
+    " volume   = 17,\n"
+    " pages    = {7237--7245}\n"
+    " year     = 2021,\n"
+    "}\n\n";
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
index 0c005d53a2..0f9dd9ec47 100644
--- a/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
+++ b/src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
@@ -47,7 +47,7 @@ using namespace InterLayer;
 static const char cite_kc[] =
     "kolmogorov/crespi/full potential doi:10.1021/acs.nanolett.8b02848\n"
     "@Article{Ouyang2018\n"
-    " author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},\n"
+    " author = {W. Ouyang and D. Mandelli and M. Urbakh and O. Hod},\n"
     " title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},\n"
     " journal = {Nano Letters},\n"
     " volume =  18,\n"
@@ -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/INTERLAYER/pair_saip_metal.cpp b/src/INTERLAYER/pair_saip_metal.cpp
index bb23cad840..4e768a9168 100644
--- a/src/INTERLAYER/pair_saip_metal.cpp
+++ b/src/INTERLAYER/pair_saip_metal.cpp
@@ -40,13 +40,13 @@ using namespace InterLayer;
 #define PGDELTA 1
 
 static const char cite_saip[] =
-    "saip/metal potential doi.org/10.1021/acs.jctc.1c00622\n"
+    "saip/metal potential: doi:10.1021/acs.jctc.1c00622\n\n"
     "@Article{Ouyang2021\n"
-    " author = {W. Ouyang, O. Hod, and R. Guerra},\n"
+    " author = {W. Ouyang and O. Hod and R. Guerra},\n"
     " title = {Registry-Dependent Potential for Interfaces of Gold with Graphitic Systems},\n"
-    " journal = {J. Chem. Theory Comput.},\n"
+    " journal = {J.~Chem.\\ Theory Comput.},\n"
     " volume =  17,\n"
-    " pages =   {7215-7223}\n"
+    " pages =   {7215--7223}\n"
     " year =    2021,\n"
     "}\n\n";
 
diff --git a/src/KIM/kim_command.cpp b/src/KIM/kim_command.cpp
index 06b651e377..b93b87fa7c 100644
--- a/src/KIM/kim_command.cpp
+++ b/src/KIM/kim_command.cpp
@@ -70,7 +70,7 @@
 using namespace LAMMPS_NS;
 
 static constexpr const char *const cite_openkim =
-  "OpenKIM: https://doi.org/10.1007/s11837-011-0102-6\n\n"
+  "OpenKIM Project: doi:10.1007/s11837-011-0102-6\n\n"
   "@Article{tadmor:elliott:2011,\n"
   " author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller "
   "and C. A. Becker},\n"
@@ -85,7 +85,7 @@ static constexpr const char *const cite_openkim =
   "}\n\n";
 
 static constexpr const char *const cite_openkim_query =
-  "OpenKIM query: https://doi.org/10.1063/5.0014267\n\n"
+  "OpenKIM query: doi:10.1063/5.0014267\n\n"
   "@Article{karls:bierbaum:2020,\n"
   " author = {D. S. Karls and M. Bierbaum and A. A. Alemi and R. S. Elliott "
   "and J. P. Sethna and E. B. Tadmor},\n"
diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp
index 3427d6fb57..94c182026a 100644
--- a/src/KIM/kim_interactions.cpp
+++ b/src/KIM/kim_interactions.cpp
@@ -121,7 +121,7 @@ void KimInteractions::do_setup(int narg, char **arg)
 
   int ifix = modify->find_fix("KIM_MODEL_STORE");
   if (ifix >= 0) {
-    auto fix_store = dynamic_cast<FixStoreKIM *>( modify->fix[ifix]);
+    auto fix_store = dynamic_cast<FixStoreKIM *>(modify->fix[ifix]);
     model_name = (char *)fix_store->getptr("model_name");
     simulatorModel = (KIM_SimulatorModel *)fix_store->getptr("simulator_model");
   } else error->all(FLERR, "Must use 'kim init' before 'kim interactions'");
diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index f3d1815aed..4851338367 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -158,7 +158,7 @@ void KimQuery::command(int narg, char **arg)
       // check if we had a kim init command by finding fix STORE/KIM
       const int ifix = modify->find_fix("KIM_MODEL_STORE");
       if (ifix >= 0) {
-        auto fix_store = dynamic_cast<FixStoreKIM *>( modify->fix[ifix]);
+        auto fix_store = dynamic_cast<FixStoreKIM *>(modify->fix[ifix]);
         char *model_name_c = (char *) fix_store->getptr("model_name");
         model_name = model_name_c;
       } else {
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index f3b53ac71f..d496ffde04 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -77,7 +77,7 @@
 using namespace LAMMPS_NS;
 
 static constexpr const char *const cite_openkim =
-  "OpenKIM: https://doi.org/10.1007/s11837-011-0102-6\n\n"
+  "OpenKIM Project: doi:10.1007/s11837-011-0102-6\n\n"
   "@Article{tadmor:elliott:2011,\n"
   " author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller "
   "and C. A. Becker},\n"
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index dd37d1a838..3746f62a81 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -1633,7 +1633,7 @@ void AtomVecAngleKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp,
-                                  const std::vector<std::string> &values)
+                                  const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
@@ -1642,6 +1642,7 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp,
   h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
   h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
   h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
+  extract = values[2];
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h
index 5dec05f9db..193d4b7635 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.h
+++ b/src/KOKKOS/atom_vec_angle_kokkos.h
@@ -51,7 +51,7 @@ class AtomVecAngleKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index 0a78b42227..e291c10c39 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -824,13 +824,14 @@ void AtomVecAtomicKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecAtomicKokkos::data_atom(double *coord, imageint imagetmp,
-                                    const std::vector<std::string> &values)
+                                    const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h
index bc4004d2c0..410a0f66e2 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.h
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.h
@@ -44,7 +44,7 @@ class AtomVecAtomicKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   void pack_data(double **) override;
   void write_data(FILE *, int, double **) override;
   double memory_usage() override;
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index ea70f15dcb..bc5db852ae 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -1059,7 +1059,7 @@ void AtomVecBondKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp,
-                                  const std::vector<std::string> &values)
+                                  const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atomKK->nlocal;
   if (nlocal == nmax) grow(0);
@@ -1068,6 +1068,7 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp,
   h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
   h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
   h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
+  extract = values[2];
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h
index eb3fca3130..573438ed41 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.h
+++ b/src/KOKKOS/atom_vec_bond_kokkos.h
@@ -45,7 +45,7 @@ class AtomVecBondKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 3c0e1d46bb..0cf39938d9 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -957,13 +957,14 @@ void AtomVecChargeKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp,
-                                    const std::vector<std::string> &values)
+                                    const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h
index ceca4c8688..10b482fca5 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.h
+++ b/src/KOKKOS/atom_vec_charge_kokkos.h
@@ -46,7 +46,7 @@ class AtomVecChargeKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int , const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index 1b7ccd97d0..9176de6a67 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -1719,13 +1719,14 @@ void AtomVecDPDKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecDPDKokkos::data_atom(double *coord, imageint imagetmp,
-                                 const std::vector<std::string> &values)
+                                 const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h
index 1a6b62f4af..338e0f6004 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.h
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.h
@@ -54,7 +54,7 @@ class AtomVecDPDKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index 7322a75b11..807953ef41 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -1491,7 +1491,7 @@ void AtomVecFullKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp,
-                                  const std::vector<std::string> &values)
+                                  const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
@@ -1500,6 +1500,7 @@ void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp,
   h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
   h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
   h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
+  extract = values[2];
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h
index c1fa9242f4..9fc25b509e 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.h
+++ b/src/KOKKOS/atom_vec_full_kokkos.h
@@ -45,7 +45,7 @@ class AtomVecFullKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
index c733e5fe18..d9c3aa89f7 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
@@ -971,7 +971,7 @@ void AtomVecHybridKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp,
-                                    const std::vector<std::string> &values)
+                                    const std::vector<std::string> &values, std::string &extract)
 {
   atomKK->sync(Host,X_MASK|TAG_MASK|TYPE_MASK|IMAGE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
 
@@ -980,6 +980,7 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp,
 
   h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom h_type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h
index 6578ecdb9e..f633460634 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.h
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h
@@ -57,7 +57,7 @@ class AtomVecHybridKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override {return 0;}
   void data_vel(int, const std::vector<std::string> &) override;
   void pack_data(double **) override;
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index 123adedbdf..a9f229c969 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -1892,7 +1892,7 @@ void AtomVecMolecularKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp,
-                                       const std::vector<std::string> &values)
+                                       const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
@@ -1901,6 +1901,7 @@ void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp,
   h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
   h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
   h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
+  extract = values[2];
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h
index 418d800c7b..cca7c3c6d9 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.h
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.h
@@ -51,7 +51,7 @@ class AtomVecMolecularKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index 206d6c832c..fa952beb5f 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -2546,13 +2546,14 @@ void AtomVecSphereKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp,
-                                    const std::vector<std::string> &values)
+                                    const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.h b/src/KOKKOS/atom_vec_sphere_kokkos.h
index 05bfeb6eb4..fee46ff5cf 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.h
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.h
@@ -58,7 +58,7 @@ class AtomVecSphereKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void data_vel(int, const std::vector<std::string> &) override;
   int data_vel_hybrid(int, const std::vector<std::string> &, int) override;
diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp
index 7722241756..3d22cbd183 100644
--- a/src/KOKKOS/atom_vec_spin_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp
@@ -1058,13 +1058,14 @@ void AtomVecSpinKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecSpinKokkos::data_atom(double *coord, imageint imagetmp,
-                                  const std::vector<std::string> &values)
+                                  const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h
index ab0d14e08e..3f48ad323a 100644
--- a/src/KOKKOS/atom_vec_spin_kokkos.h
+++ b/src/KOKKOS/atom_vec_spin_kokkos.h
@@ -45,7 +45,7 @@ class AtomVecSpinKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index fea5864225..527ac2c174 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -125,19 +125,19 @@ void CommKokkos::init()
   if (force->pair && (force->pair->execution_space == Host))
     check_reverse += force->pair->comm_reverse;
 
-  for (int i = 0; i < modify->nfix; i++) {
-    check_forward += modify->fix[i]->comm_forward;
-    check_reverse += modify->fix[i]->comm_reverse;
+  for (const auto &fix : modify->get_fix_list()) {
+    check_forward += fix->comm_forward;
+    check_reverse += fix->comm_reverse;
   }
 
-  for (int i = 0; i < modify->ncompute; i++) {
-    check_forward += modify->compute[i]->comm_forward;
-    check_reverse += modify->compute[i]->comm_reverse;
+  for (const auto &compute : modify->get_compute_list()) {
+    check_forward += compute->comm_forward;
+    check_reverse += compute->comm_reverse;
   }
 
-  for (int i = 0; i < output->ndump; i++) {
-    check_forward += output->dump[i]->comm_forward;
-    check_reverse += output->dump[i]->comm_reverse;
+  for (const auto &dump : output->get_dump_list()) {
+    check_forward += dump->comm_forward;
+    check_reverse += dump->comm_reverse;
   }
 
   if (force->newton == 0) check_reverse = 0;
diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.h b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
index 1ddf943e7d..a2ba6bff63 100644
--- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
@@ -46,7 +46,7 @@ template <class DeviceType> class ComputeAveSphereAtomKokkos : public ComputeAve
   void operator()(TagComputeAveSphereAtom, const int &) const;
 
  private:
-  double adof,mvv2e,mv2d,boltz;
+  double adof, mvv2e, mv2d, boltz;
 
   typename AT::t_x_array x;
   typename AT::t_v_array v;
diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp
index a24c47c1e2..d622da94ec 100644
--- a/src/KOKKOS/fix_shake_kokkos.cpp
+++ b/src/KOKKOS/fix_shake_kokkos.cpp
@@ -12,12 +12,8 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <mpi.h>
-#include <cmath>
-#include <cstdlib>
-#include <cstring>
-#include <cstdio>
 #include "fix_shake_kokkos.h"
+
 #include "fix_rattle.h"
 #include "atom_kokkos.h"
 #include "atom_vec.h"
@@ -38,6 +34,9 @@
 #include "kokkos.h"
 #include "atom_masks.h"
 
+#include <cmath>
+#include <cstring>
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
@@ -181,6 +180,16 @@ void FixShakeKokkos<DeviceType>::init()
 }
 
 
+/* ----------------------------------------------------------------------
+   run setup for minimization.
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void FixShakeKokkos<DeviceType>::min_setup(int /*vflag*/)
+{
+  error->all(FLERR, "Cannot yet use fix {} during minimization with Kokkos", style);
+}
+
 /* ----------------------------------------------------------------------
    build list of SHAKE clusters to constrain
    if one or more atoms in cluster are on this proc,
@@ -193,6 +202,7 @@ void FixShakeKokkos<DeviceType>::pre_neighbor()
   // local copies of atom quantities
   // used by SHAKE until next re-neighboring
 
+  ebond = 0.0;
   x = atom->x;
   v = atom->v;
   f = atom->f;
@@ -292,7 +302,7 @@ void FixShakeKokkos<DeviceType>::pre_neighbor()
 
   if (h_error_flag() == 1) {
     error->one(FLERR,"Shake atoms missing on proc "
-                                 "{} at step {}",me,update->ntimestep);
+                                 "{} at step {}",comm->me,update->ntimestep);
   }
 }
 
@@ -303,6 +313,7 @@ void FixShakeKokkos<DeviceType>::pre_neighbor()
 template<class DeviceType>
 void FixShakeKokkos<DeviceType>::post_force(int vflag)
 {
+  ebond = 0.0;
   copymode = 1;
 
   d_x = atomKK->k_x.view<DeviceType>();
@@ -341,7 +352,7 @@ void FixShakeKokkos<DeviceType>::post_force(int vflag)
   // communicate results if necessary
 
   unconstrained_update();
-  if (nprocs > 1) comm->forward_comm(this);
+  if (comm->nprocs > 1) comm->forward_comm(this);
   k_xshake.sync<DeviceType>();
 
   // virial setup
@@ -1702,7 +1713,7 @@ void FixShakeKokkos<DeviceType>::correct_coordinates(int vflag) {
 
   double **xtmp = xshake;
   xshake = x;
-  if (nprocs > 1) {
+  if (comm->nprocs > 1) {
     forward_comm_device = 0;
     comm->forward_comm(this);
     forward_comm_device = 1;
diff --git a/src/KOKKOS/fix_shake_kokkos.h b/src/KOKKOS/fix_shake_kokkos.h
index 027b36b100..df5256422f 100644
--- a/src/KOKKOS/fix_shake_kokkos.h
+++ b/src/KOKKOS/fix_shake_kokkos.h
@@ -51,6 +51,7 @@ class FixShakeKokkos : public FixShake, public KokkosBase {
   FixShakeKokkos(class LAMMPS *, int, char **);
   ~FixShakeKokkos() override;
   void init() override;
+  void min_setup(int) override;
   void pre_neighbor() override;
   void post_force(int) override;
 
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 3ecce0d75d..7e637788ec 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -116,7 +116,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   while (iarg < narg) {
     if (strcmp(arg[iarg],"d") == 0 || strcmp(arg[iarg],"device") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Invalid Kokkos command-line args");
-      device = atoi(arg[iarg+1]);
+      device = utils::inumeric(FLERR, arg[iarg+1], false, lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"g") == 0 ||
@@ -125,11 +125,11 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       error->all(FLERR,"GPUs are requested but Kokkos has not been compiled using a GPU-enabled backend");
 #endif
       if (iarg+2 > narg) error->all(FLERR,"Invalid Kokkos command-line args");
-      ngpus = atoi(arg[iarg+1]);
+      ngpus = utils::inumeric(FLERR, arg[iarg+1], false, lmp);
 
       int skip_gpu = 9999;
       if (iarg+2 < narg && isdigit(arg[iarg+2][0])) {
-        skip_gpu = atoi(arg[iarg+2]);
+        skip_gpu = utils::inumeric(FLERR, arg[iarg+2], false, lmp);
         iarg++;
       }
       iarg += 2;
@@ -160,6 +160,12 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
         if (device >= skip_gpu) device++;
         set_flag = 1;
       }
+      if ((str = getenv("PMI_LOCAL_RANK"))) {
+        int local_rank = atoi(str);
+        device = local_rank % ngpus;
+        if (device >= skip_gpu) device++;
+        set_flag = 1;
+      }
 
       if (ngpus > 1 && !set_flag)
         error->all(FLERR,"Could not determine local MPI rank for multiple "
@@ -167,7 +173,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
     } else if (strcmp(arg[iarg],"t") == 0 ||
                strcmp(arg[iarg],"threads") == 0) {
-      nthreads = atoi(arg[iarg+1]);
+      nthreads = utils::inumeric(FLERR, arg[iarg+1], false, lmp);
 
       if (nthreads <= 0)
         error->all(FLERR,"Invalid number of threads requested for Kokkos: must be 1 or greater");
@@ -176,19 +182,20 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
     } else if (strcmp(arg[iarg],"n") == 0 ||
                strcmp(arg[iarg],"numa") == 0) {
-      numa = atoi(arg[iarg+1]);
+      numa = utils::inumeric(FLERR, arg[iarg+1], false, lmp);
       iarg += 2;
 
-    } else error->all(FLERR,"Invalid Kokkos command-line args");
+    } else error->all(FLERR,"Invalid Kokkos command-line arg: {}", arg[iarg]);
   }
 
   // Initialize Kokkos. However, we cannot change any
   // Kokkos library parameters after the first initalization
 
   if (args.num_threads != -1) {
-    if (args.num_threads != nthreads || args.num_numa != numa || args.device_id != device)
+    if ((args.num_threads != nthreads) || (args.num_numa != numa) || (args.device_id != device))
       if (me == 0)
-        error->warning(FLERR,"Kokkos package already initalized, cannot reinitialize with different parameters");
+        error->warning(FLERR,"Kokkos package already initalized, "
+                       "cannot reinitialize with different parameters");
     nthreads = args.num_threads;
     numa = args.num_numa;
     device = args.device_id;
@@ -200,8 +207,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     init_ngpus = ngpus;
   }
 
-  if (me == 0)
-    utils::logmesg(lmp, "  will use up to {} GPU(s) per node\n",ngpus);
+  if (me == 0) utils::logmesg(lmp, "  will use up to {} GPU(s) per node\n", ngpus);
 
 #ifdef LMP_KOKKOS_GPU
   if (ngpus <= 0)
@@ -495,8 +501,7 @@ 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) {
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/meam_funcs_kokkos.h b/src/KOKKOS/meam_funcs_kokkos.h
index a20f0c9182..6cb4a1014e 100644
--- a/src/KOKKOS/meam_funcs_kokkos.h
+++ b/src/KOKKOS/meam_funcs_kokkos.h
@@ -17,7 +17,9 @@
 ------------------------------------------------------------------------- */
 
 #include "math_special_kokkos.h"
+
 #include <cmath>
+
 #include "meam_kokkos.h"
 using namespace MathSpecialKokkos;
 
@@ -210,6 +212,7 @@ void MEAMKokkos<DeviceType>::get_shpfcn(const lattice_t latt, const double sthe,
     case BCC:
     case B1:
     case B2:
+    case SC:
       s[0] = 0.0;
       s[1] = 0.0;
       s[2] = 0.0;
@@ -270,6 +273,7 @@ int MEAMKokkos<DeviceType>::get_Zij(const lattice_t latt) const
     case DIM:
       return 1;
     case B1:
+    case SC:
       return 6;
     case C11:
       return 10;
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_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/KSPACE/fft3d.h b/src/KSPACE/fft3d.h
index d365dec029..3d15be9e2b 100644
--- a/src/KSPACE/fft3d.h
+++ b/src/KSPACE/fft3d.h
@@ -13,7 +13,6 @@
 
 #include <mpi.h>
 
-
 #include "lmpfftsettings.h"
 
 // -------------------------------------------------------------------------
diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp
index b1717a891d..b4beaa9766 100644
--- a/src/KSPACE/pair_buck_long_coul_long.cpp
+++ b/src/KSPACE/pair_buck_long_coul_long.cpp
@@ -249,8 +249,8 @@ void PairBuckLongCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // setup force tables
@@ -264,7 +264,7 @@ void PairBuckLongCoulLong::init_style()
     int list_style = NeighConst::REQ_DEFAULT;
 
     if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-      auto respa = dynamic_cast<Respa *>( update->integrate);
+      auto respa = dynamic_cast<Respa *>(update->integrate);
       if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
       if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
     }
diff --git a/src/KSPACE/pair_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/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp
index 6e39a4f56f..d1ca3117e9 100644
--- a/src/KSPACE/pair_lj_charmm_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp
@@ -690,7 +690,7 @@ void PairLJCharmmCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -713,8 +713,8 @@ void PairLJCharmmCoulLong::init_style()
   // set & error check interior rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) {
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) {
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     cut_in_off = cut_respa[0];
     cut_in_on = cut_respa[1];
     cut_out_on = cut_respa[2];
diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
index a4741a56a2..02dd4ac541 100644
--- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
@@ -741,7 +741,7 @@ void PairLJCharmmfswCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -775,8 +775,8 @@ void PairLJCharmmfswCoulLong::init_style()
   // set & error check interior rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) {
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) {
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     if (MIN(cut_lj,cut_coul) < cut_respa[3])
       error->all(FLERR,"Pair cutoff < Respa interior cutoff");
     if (cut_lj_inner < cut_respa[1])
diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp
index 0ffdde24de..da9a783dec 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_long.cpp
@@ -658,7 +658,7 @@ void PairLJCutCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -669,8 +669,8 @@ void PairLJCutCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // insure use of KSpace long-range solver, set g_ewald
diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index 742f424b95..c1bba53d75 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -242,8 +242,8 @@ void PairLJLongCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // setup force tables
@@ -257,7 +257,7 @@ void PairLJLongCoulLong::init_style()
     int list_style = NeighConst::REQ_DEFAULT;
 
     if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-      auto respa = dynamic_cast<Respa *>( update->integrate);
+      auto respa = dynamic_cast<Respa *>(update->integrate);
       if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
       if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
     }
diff --git a/src/LATBOLTZ/fix_lb_fluid.cpp b/src/LATBOLTZ/fix_lb_fluid.cpp
index e3662b338b..049d9ce44e 100644
--- a/src/LATBOLTZ/fix_lb_fluid.cpp
+++ b/src/LATBOLTZ/fix_lb_fluid.cpp
@@ -45,11 +45,11 @@ using namespace FixConst;
 static const char cite_fix_lbfluid[] =
     "fix lb/fluid command: doi:10.1016/j.cpc.2022.108318\n\n"
     "@Article{Denniston et al.,\n"
-    " author = {C. Denniston, N. Afrasiabian, M.G. Cole-Andre,"
-    "F.E. Mackay, S.T.T. Ollila, T. Whitehead},\n"
-    " title =   {LAMMPS lb/fluid fix version 2: Improved Hydrodynamic "
-    "Forces Implemented into LAMMPS through a lattice-Boltzmann fluid},"
-    " journal = {Comp.~Phys.~Comm.},\n"
+    "  author = {C. Denniston and N. Afrasiabian and M. G. Cole-Andre,"
+    "    F. E. Mackay and S. T. T. Ollila and T. Whitehead},\n"
+    " title =   {{LAMMPS} lb/fluid fix version 2: Improved Hydrodynamic "
+    "    Forces Implemented into {LAMMPS} Through a Lattice-{B}oltzmann Fluid},"
+    " journal = {Comput.\\ Phys.\\ Commun.},\n"
     " year =    2022,\n"
     " volume =  275,\n"
     " pages =   {108318}\n"
diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp
index 71df0d0c8b..f97162cd40 100644
--- a/src/LATTE/fix_latte.cpp
+++ b/src/LATTE/fix_latte.cpp
@@ -24,6 +24,7 @@
 #include "domain.h"
 #include "error.h"
 #include "force.h"
+#include "group.h"
 #include "memory.h"
 #include "modify.h"
 #include "update.h"
@@ -54,6 +55,8 @@ extern "C" {
 FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
+  if (narg < 3) utils::missing_cmd_args(FLERR, "fix latte", error);
+
   if (strcmp(update->unit_style,"metal") != 0)
     error->all(FLERR,"Must use units metal with fix latte command");
 
@@ -63,8 +66,6 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
   if (LATTE_ABIVERSION != latte_abiversion())
     error->all(FLERR,"LAMMPS is linked against incompatible LATTE library");
 
-  if (narg != 4) error->all(FLERR,"Illegal fix latte command");
-
   scalar_flag = 1;
   global_freq = 1;
   extscalar = 1;
@@ -72,21 +73,37 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
   virial_global_flag = 1;
   thermo_energy = thermo_virial = 1;
 
-  // store ID of compute pe/atom used to generate Coulomb potential for LATTE
-  // null pointer means LATTE will compute Coulombic potential
+  // process optional args
 
   coulomb = 0;
   id_pe = nullptr;
+  exclude = 0;
+  id_exclude = nullptr;
 
-  if (strcmp(arg[3],"NULL") != 0) {
-    coulomb = 1;
-    error->all(FLERR,"Fix latte does not yet support a LAMMPS calculation of a Coulomb potential");
+  int iarg = 3;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"coulomb") == 0) {
+      if (iarg+2 > narg)
+        utils::missing_cmd_args(FLERR, "fix latte coulomb", error);
+      coulomb = 1;
+      error->all(FLERR,"Fix latte does not yet support LAMMPS calculation of a Coulomb potential");
+      delete[] id_pe;
+      id_pe = utils::strdup(arg[iarg+1]);
+      c_pe = modify->get_compute_by_id(id_pe);
+      if (!c_pe) error->all(FLERR,"Could not find fix latte compute ID {}", id_pe);
+      if (c_pe->peatomflag == 0) error->all(FLERR,"Fix latte compute ID does not compute pe/atom");
+      iarg += 2;
 
-    id_pe = utils::strdup(arg[3]);
-    c_pe = modify->get_compute_by_id(id_pe);
-    if (!c_pe) error->all(FLERR,"Could not find fix latte compute ID {}", id_pe);
-    if (c_pe->peatomflag == 0)
-      error->all(FLERR,"Fix latte compute ID does not compute pe/atom");
+    } else if (strcmp(arg[iarg],"exclude") == 0) {
+      if (iarg+2 > narg)
+        utils::missing_cmd_args(FLERR, "fix latte exclude", error);
+      exclude = 1;
+      delete[] id_exclude;
+      id_exclude = utils::strdup(arg[iarg+1]);
+      iarg += 2;
+
+    } else
+      error->all(FLERR, "Unknown fix latte keyword: {}", arg[iarg]);
   }
 
   // initializations
@@ -103,6 +120,7 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
 FixLatte::~FixLatte()
 {
   delete[] id_pe;
+  delete[] id_exclude;
   memory->destroy(qpotential);
   memory->destroy(flatte);
 }
@@ -130,9 +148,8 @@ void FixLatte::init()
   if (coulomb) {
     if (atom->q_flag == 0 || force->pair == nullptr || force->kspace == nullptr)
       error->all(FLERR,"Fix latte cannot compute Coulomb potential");
-
     c_pe = modify->get_compute_by_id(id_pe);
-    if (!c_pe) error->all(FLERR,"Could not find fix latte compute ID {}", id_pe);
+    if (!c_pe) error->all(FLERR,"Fix latte could not find Coulomb compute ID {}",id_pe);
   }
 
   // must be fully periodic or fully non-periodic
@@ -149,6 +166,18 @@ void FixLatte::init()
     memory->create(qpotential,atom->nlocal,"latte:qpotential");
     memory->create(flatte,atom->nlocal,3,"latte:flatte");
   }
+
+  // extract pointer to exclusion_group variable from id_exclude
+  // exclusion_group is index of a group the Fix defines
+
+  if (exclude) {
+    Fix *f_exclude = modify->get_fix_by_id(id_exclude);
+    if (!f_exclude) error->all(FLERR,"Fix latte could not find exclude fix ID {}", id_exclude);
+    int dim;
+    exclusion_group_ptr = (int *) f_exclude->extract("exclusion_group", dim);
+    if (!exclusion_group_ptr || dim != 0)
+      error->all(FLERR,"Fix latte could not query exclude_group of fix ID {}", id_exclude);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -162,18 +191,20 @@ void FixLatte::init_list(int /*id*/, NeighList * /*ptr*/)
 
 void FixLatte::setup(int vflag)
 {
-  newsystem = 1;
+  natoms_last = -1;
+  setupflag = 1;
   post_force(vflag);
-  newsystem = 0;
+  setupflag = 0;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixLatte::min_setup(int vflag)
 {
-  newsystem = 1;
+  natoms_last = -1;
+  setupflag = 1;
   post_force(vflag);
-  newsystem = 0;
+  setupflag = 0;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -234,37 +265,48 @@ void FixLatte::post_force(int vflag)
   neighflag = 0;
 
   // set flags used by LATTE
-  // NOTE: LATTE does not compute per-atom energies or virials
+  // note that LATTE does not compute per-atom energies or virials
 
-  int flags[6];
+  flags_latte[0] = pbcflag;   // 1 for fully periodic, 0 for fully non-periodic
+  flags_latte[1] = coulombflag;  // 1 for LAMMPS computes Coulombics, 0 for LATTE
+  flags_latte[2] = eflag_atom;   // 1 to return per-atom energies, 0 for no
+  flags_latte[3] = vflag_global && thermo_virial; // 1 to return global/per-atom
+  flags_latte[4] = vflag_atom && thermo_virial;   //   virial, 0 for no
+  flags_latte[5] = neighflag;    // 1 to pass neighbor list to LATTE, 0 for no
 
-  flags[0] = pbcflag;         // 1 for fully periodic, 0 for fully non-periodic
-  flags[1] = coulombflag;     // 1 for LAMMPS computes Coulombics, 0 for LATTE
-  flags[2] = eflag_atom;      // 1 to return per-atom energies, 0 for no
-  flags[3] = vflag_global && thermo_virial;    // 1 to return global/per-atom
-  flags[4] = vflag_atom && thermo_virial;      //   virial, 0 for no
-  flags[5] = neighflag;       // 1 to pass neighbor list to LATTE, 0 for no
+  // newsystem flag determines whether LATTE treats snapshot
+  //   as new system (more work) or increment to last system
+  // if setup or atom count changed then newsystem = 1
+  // else newsystem = 0
 
-  // setup LATTE arguments
+  if (setupflag || atom->natoms != natoms_last) newsystem = 1;
+  else newsystem = 0;
 
-  int natoms = atom->nlocal;
-  double *coords = &atom->x[0][0];
-  int *type = atom->type;
-  int ntypes = atom->ntypes;
-  double *mass = &atom->mass[1];
-  double *boxlo = domain->boxlo;
-  double *boxhi = domain->boxhi;
-  double *forces;
-  bool latteerror = false;
-  if (coulomb) forces = &flatte[0][0];
-  else forces = &atom->f[0][0];
-  int maxiter = -1;
+  // setup arguments for latte() function and invoke it
+  // either for all atoms or excluding some atoms
+  // in latter case, need to construct reduced-size per-atom vectors/arrays
 
-  latte(flags,&natoms,coords,type,&ntypes,mass,boxlo,boxhi,&domain->xy,
-        &domain->xz,&domain->yz,forces,&maxiter,&latte_energy,
-        &atom->v[0][0],&update->dt,virial,&newsystem,&latteerror);
+  if (!exclude) latte_wrapper_all();
+  else {
+    int anyexclude = 0;
 
-  if (latteerror) error->all(FLERR,"Internal LATTE problem");
+    int exclusion_group = *exclusion_group_ptr;
+    if (exclusion_group) {
+      int excludebit = group->bitmask[exclusion_group];
+
+      int *mask = atom->mask;
+      int nlocal = atom->nlocal;
+
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & excludebit) anyexclude = 1;
+    }
+
+    if (!anyexclude) latte_wrapper_all();
+    else latte_wrapper_exclude();
+  }
+
+  newsystem = 0;
+  natoms_last = atom->natoms;
 
   // sum LATTE forces to LAMMPS forces
   // e.g. LAMMPS may compute Coulombics at some point
@@ -280,6 +322,110 @@ void FixLatte::post_force(int vflag)
   }
 }
 
+/* ----------------------------------------------------------------------
+   invoke LATTE on all LAMMPS atoms
+------------------------------------------------------------------------- */
+
+void FixLatte::latte_wrapper_all()
+{
+  int natoms = atom->nlocal;
+  double *coords = &atom->x[0][0];
+  int *types = atom->type;
+  int ntypes = atom->ntypes;
+  double *mass = &atom->mass[1];
+  double *boxlo = domain->boxlo;
+  double *boxhi = domain->boxhi;
+  double *forces;
+  bool latteerror = false;
+  if (coulomb) forces = &flatte[0][0];
+  else forces = &atom->f[0][0];
+  int maxiter = -1;
+
+  latte(flags_latte,&natoms,coords,types,&ntypes,mass,boxlo,boxhi,
+        &domain->xy,&domain->xz,&domain->yz,forces,&maxiter,&latte_energy,
+        &atom->v[0][0],&update->dt,virial,&newsystem,&latteerror);
+
+  if (latteerror) error->all(FLERR,"Internal LATTE problem");
+}
+
+/* ----------------------------------------------------------------------
+   invoke LATTE on only LAMMPS atoms not in exclude group
+------------------------------------------------------------------------- */
+
+void FixLatte::latte_wrapper_exclude()
+{
+  int m;
+
+  int exclusion_group = *exclusion_group_ptr;
+  int excludebit = group->bitmask[exclusion_group];
+
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  // nlatte = number of non-excluded atoms to pass to LATTE
+
+  int nlatte = 0;
+  for (int i = 0; i < nlocal; i++)
+    if (!(mask[i] & excludebit)) nlatte++;
+
+  // created compressed type vector and coords array
+
+  int *typeinclude;
+  double **xinclude,**finclude;
+  memory->create(typeinclude,nlatte,"latte:typeinclude");
+  memory->create(xinclude,nlatte,3,"latte:xinclude");
+  memory->create(finclude,nlatte,3,"latte:finclude");
+
+  double *coords = &xinclude[0][0];
+  int *types = typeinclude;
+  double *forces = &finclude[0][0];
+
+  double **x = atom->x;
+  int *type = atom->type;
+
+  nlatte = 0;
+  m = 0;
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & excludebit) continue;
+    types[nlatte] = type[i];
+    nlatte++;
+    coords[m+0] = x[i][0];
+    coords[m+1] = x[i][1];
+    coords[m+2] = x[i][2];
+    m += 3;
+  }
+
+  int ntypes = atom->ntypes;
+  double *mass = &atom->mass[1];
+  double *boxlo = domain->boxlo;
+  double *boxhi = domain->boxhi;
+  bool latteerror = false;
+  int maxiter = -1;
+
+  latte(flags_latte,&nlatte,coords,types,&ntypes,mass,boxlo,boxhi,
+        &domain->xy,&domain->xz,&domain->yz,forces,&maxiter,&latte_energy,
+        &atom->v[0][0],&update->dt,virial,&newsystem,&latteerror);
+
+  if (latteerror) error->all(FLERR,"Internal LATTE problem");
+
+  // expand compressed forces array
+
+  double **f = atom->f;
+
+  m = 0;
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & excludebit) continue;
+    f[i][0] = forces[m+0];
+    f[i][1] = forces[m+1];
+    f[i][2] = forces[m+2];
+    m += 3;
+  }
+
+  memory->destroy(typeinclude);
+  memory->destroy(xinclude);
+  memory->destroy(finclude);
+}
+
 /* ---------------------------------------------------------------------- */
 
 void FixLatte::min_post_force(int vflag)
diff --git a/src/LATTE/fix_latte.h b/src/LATTE/fix_latte.h
index 894940e1e2..18730e7f5e 100644
--- a/src/LATTE/fix_latte.h
+++ b/src/LATTE/fix_latte.h
@@ -44,17 +44,26 @@ class FixLatte : public Fix {
   double memory_usage() override;
 
  protected:
-  char *id_pe;
   int coulomb, pbcflag, pe_peratom, virial_global, virial_peratom, neighflag;
+  int exclude, excludebit;
   int eflag_caller;
+  char *id_pe,*id_exclude;
+  int *exclusion_group_ptr;
+  int setupflag, newsystem;
+  bigint natoms_last;
 
-  int nmax, newsystem;
+  int flags_latte[6];
+
+  int nmax;
   double *qpotential;
   double **flatte;
   double latte_energy;
 
   class NeighList *list;
   class Compute *c_pe;
+
+  void latte_wrapper_all();
+  void latte_wrapper_exclude();
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/MACHDYN/pair_smd_tlsph.cpp b/src/MACHDYN/pair_smd_tlsph.cpp
index 6a55948426..6c8f286fe5 100644
--- a/src/MACHDYN/pair_smd_tlsph.cpp
+++ b/src/MACHDYN/pair_smd_tlsph.cpp
@@ -143,11 +143,11 @@ void PairTlsph::PreCompute() {
   int nlocal = atom->nlocal;
   int jnum, jj, i, j, itype, idim;
 
-  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->partner;
-  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->npartner;
-  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wfd_list;
-  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wf_list;
-  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->degradation_ij;
+  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->partner;
+  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->npartner;
+  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wfd_list;
+  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wf_list;
+  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->degradation_ij;
   double r0, r0Sq, wf, wfd, h, irad, voli, volj, scale, shepardWeight;
   Vector3d dx, dx0, dv, g;
   Matrix3d Ktmp, Ftmp, Fdottmp, L, U, eye;
@@ -421,12 +421,12 @@ void PairTlsph::ComputeForces(int eflag, int vflag) {
   Vector3d xi, xj, vi, vj, f_visc, sumForces, f_spring;
   int periodic = (domain->xperiodic || domain->yperiodic || domain->zperiodic);
 
-  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->partner;
-  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->npartner;
-  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wfd_list;
-  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wf_list;
-  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->degradation_ij;
-  float **energy_per_bond = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->energy_per_bond;
+  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->partner;
+  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->npartner;
+  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wfd_list;
+  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wf_list;
+  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->degradation_ij;
+  float **energy_per_bond = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->energy_per_bond;
   Matrix3d eye;
   eye.setIdentity();
 
@@ -1612,7 +1612,7 @@ void PairTlsph::init_style() {
     fixarg[2] = (char *) "SMD_TLSPH_NEIGHBORS";
     modify->add_fix(3, fixarg);
     delete[] fixarg;
-    fix_tlsph_reference_configuration = dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[modify->nfix - 1]);
+    fix_tlsph_reference_configuration = dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[modify->nfix - 1]);
     fix_tlsph_reference_configuration->pair = this;
   }
 
diff --git a/src/MACHDYN/pair_smd_tlsph.h b/src/MACHDYN/pair_smd_tlsph.h
index abcf05ba75..6b4cb229a5 100644
--- a/src/MACHDYN/pair_smd_tlsph.h
+++ b/src/MACHDYN/pair_smd_tlsph.h
@@ -59,17 +59,17 @@ class PairTlsph : public Pair {
   void PreCompute();
   void ComputeForces(int eflag, int vflag);
   void effective_longitudinal_modulus(const int itype, const double dt, const double d_iso,
-                                      const double p_rate, const Eigen::Matrix3d& d_dev,
-                                      const Eigen::Matrix3d& sigma_dev_rate, const double damage,
+                                      const double p_rate, const Eigen::Matrix3d &d_dev,
+                                      const Eigen::Matrix3d &sigma_dev_rate, const double damage,
                                       double &K_eff, double &mu_eff, double &M_eff);
 
   void ComputePressure(const int i, const double rho, const double mass_specific_energy,
                        const double vol_specific_energy, const double pInitial, const double d_iso,
                        double &pFinal, double &p_rate);
-  void ComputeStressDeviator(const int i, const Eigen::Matrix3d& sigmaInitial_dev,
-                             const Eigen::Matrix3d& d_dev, Eigen::Matrix3d &sigmaFinal_dev,
+  void ComputeStressDeviator(const int i, const Eigen::Matrix3d &sigmaInitial_dev,
+                             const Eigen::Matrix3d &d_dev, Eigen::Matrix3d &sigmaFinal_dev,
                              Eigen::Matrix3d &sigma_dev_rate, double &plastic_strain_increment);
-  void ComputeDamage(const int i, const Eigen::Matrix3d& strain, const Eigen::Matrix3d& sigmaFinal,
+  void ComputeDamage(const int i, const Eigen::Matrix3d &strain, const Eigen::Matrix3d &sigmaFinal,
                      Eigen::Matrix3d &sigma_damaged);
 
  protected:
diff --git a/src/MACHDYN/pair_smd_triangulated_surface.h b/src/MACHDYN/pair_smd_triangulated_surface.h
index 64acae2576..0c07d81a3a 100644
--- a/src/MACHDYN/pair_smd_triangulated_surface.h
+++ b/src/MACHDYN/pair_smd_triangulated_surface.h
@@ -47,8 +47,8 @@ class PairTriSurf : public Pair {
   void init_style() override;
   void init_list(int, class NeighList *) override;
   double memory_usage() override;
-  void PointTriangleDistance(const Eigen::Vector3d& P, const Eigen::Vector3d& TRI1,
-                             const Eigen::Vector3d& TRI2, const Eigen::Vector3d& TRI3,
+  void PointTriangleDistance(const Eigen::Vector3d &P, const Eigen::Vector3d &TRI1,
+                             const Eigen::Vector3d &TRI2, const Eigen::Vector3d &TRI3,
                              Eigen::Vector3d &CP, double &dist);
   double clamp(const double a, const double min, const double max);
   void *extract(const char *, int &) override;
diff --git a/src/MACHDYN/pair_smd_ulsph.h b/src/MACHDYN/pair_smd_ulsph.h
index 4f50367e8e..0cd6eefb83 100644
--- a/src/MACHDYN/pair_smd_ulsph.h
+++ b/src/MACHDYN/pair_smd_ulsph.h
@@ -53,12 +53,13 @@ class PairULSPH : public Pair {
   void *extract(const char *, int &) override;
   void PreCompute();
   void PreCompute_DensitySummation();
-  double effective_shear_modulus(const Eigen::Matrix3d& d_dev, const Eigen::Matrix3d& deltaStressDev,
-                                 const double dt, const int itype);
+  double effective_shear_modulus(const Eigen::Matrix3d &d_dev,
+                                 const Eigen::Matrix3d &deltaStressDev, const double dt,
+                                 const int itype);
 
   Eigen::Vector3d ComputeHourglassForce(const int i, const int itype, const int j, const int jtype,
-                                        const Eigen::Vector3d& dv, const Eigen::Vector3d& xij,
-                                        const Eigen::Vector3d& g, const double c_ij,
+                                        const Eigen::Vector3d &dv, const Eigen::Vector3d &xij,
+                                        const Eigen::Vector3d &g, const double c_ij,
                                         const double mu_ij, const double rho_ij);
 
  protected:
diff --git a/src/MACHDYN/smd_material_models.h b/src/MACHDYN/smd_material_models.h
index dd7130d77a..769b2aa375 100644
--- a/src/MACHDYN/smd_material_models.h
+++ b/src/MACHDYN/smd_material_models.h
@@ -44,18 +44,18 @@ void PerfectGasEOS(const double gamma, const double vol, const double mass, cons
 /*
  * Material strength models
  */
-void LinearStrength(const double mu, const Eigen::Matrix3d& sigmaInitial_dev,
-                    const Eigen::Matrix3d& d_dev, const double dt, Eigen::Matrix3d &sigmaFinal_dev__,
-                    Eigen::Matrix3d &sigma_dev_rate__);
+void LinearStrength(const double mu, const Eigen::Matrix3d &sigmaInitial_dev,
+                    const Eigen::Matrix3d &d_dev, const double dt,
+                    Eigen::Matrix3d &sigmaFinal_dev__, Eigen::Matrix3d &sigma_dev_rate__);
 void LinearPlasticStrength(const double G, const double yieldStress,
-                           const Eigen::Matrix3d& sigmaInitial_dev, const Eigen::Matrix3d& d_dev,
+                           const Eigen::Matrix3d &sigmaInitial_dev, const Eigen::Matrix3d &d_dev,
                            const double dt, Eigen::Matrix3d &sigmaFinal_dev__,
                            Eigen::Matrix3d &sigma_dev_rate__, double &plastic_strain_increment);
 void JohnsonCookStrength(const double G, const double cp, const double espec, const double A,
                          const double B, const double a, const double C, const double epdot0,
                          const double T0, const double Tmelt, const double M, const double dt,
                          const double ep, const double epdot,
-                         const Eigen::Matrix3d& sigmaInitial_dev, const Eigen::Matrix3d& d_dev,
+                         const Eigen::Matrix3d &sigmaInitial_dev, const Eigen::Matrix3d &d_dev,
                          Eigen::Matrix3d &sigmaFinal_dev__, Eigen::Matrix3d &sigma_dev_rate__,
                          double &plastic_strain_increment);
 
@@ -63,9 +63,9 @@ void JohnsonCookStrength(const double G, const double cp, const double espec, co
  * Damage models
  */
 
-bool IsotropicMaxStrainDamage(const Eigen::Matrix3d& E, const double maxStrain);
-bool IsotropicMaxStressDamage(const Eigen::Matrix3d& E, const double maxStrain);
-double JohnsonCookFailureStrain(const double p, const Eigen::Matrix3d& Sdev, const double d1,
+bool IsotropicMaxStrainDamage(const Eigen::Matrix3d &E, const double maxStrain);
+bool IsotropicMaxStressDamage(const Eigen::Matrix3d &E, const double maxStrain);
+double JohnsonCookFailureStrain(const double p, const Eigen::Matrix3d &Sdev, const double d1,
                                 const double d2, const double d3, const double d4,
                                 const double epdot0, const double epdot);
 
diff --git a/src/MANIFOLD/fix_manifoldforce.cpp b/src/MANIFOLD/fix_manifoldforce.cpp
index 7542205f8f..9e56b624d7 100644
--- a/src/MANIFOLD/fix_manifoldforce.cpp
+++ b/src/MANIFOLD/fix_manifoldforce.cpp
@@ -124,11 +124,11 @@ void FixManifoldForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/MANIFOLD/fix_nve_manifold_rattle.cpp b/src/MANIFOLD/fix_nve_manifold_rattle.cpp
index f9a728cb73..1ccf7c2e04 100644
--- a/src/MANIFOLD/fix_nve_manifold_rattle.cpp
+++ b/src/MANIFOLD/fix_nve_manifold_rattle.cpp
@@ -55,7 +55,7 @@ using namespace user_manifold;
 enum { CONST, EQUAL }; // For treating the variables.
 
 static const char* cite_fix_nve_manifold_rattle =
-  "fix nve/manifold/rattle command:\n\n"
+  "fix nve/manifold/rattle command: doi:10.1016/j.bpj.2016.02.017\n\n"
   "@article{paquay-2016,\n"
   "   author        = {Paquay, Stefan and Kusters, Remy},\n"
   "   doi           = {10.1016/j.bpj.2016.02.017},\n"
diff --git a/src/MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/MANIFOLD/fix_nvt_manifold_rattle.cpp
index 6dbd211042..a7b2c5ed37 100644
--- a/src/MANIFOLD/fix_nvt_manifold_rattle.cpp
+++ b/src/MANIFOLD/fix_nvt_manifold_rattle.cpp
@@ -59,7 +59,7 @@ enum {NOBIAS,BIAS};
 
 
 static const char* cite_fix_nvt_manifold_rattle =
-  "fix nvt/manifold/rattle command:\n\n"
+  "fix nvt/manifold/rattle command: doi:10.1016/j.bpj.2016.02.017\n\n"
   "@article{paquay-2016,\n"
   "   author        = {Paquay, Stefan and Kusters, Remy},\n"
   "   doi           = {10.1016/j.bpj.2016.02.017},\n"
diff --git a/src/MANIFOLD/manifold.h b/src/MANIFOLD/manifold.h
index 5cabe459b2..ab4319fd80 100644
--- a/src/MANIFOLD/manifold.h
+++ b/src/MANIFOLD/manifold.h
@@ -83,7 +83,10 @@ namespace user_manifold {
     return largest;
   }
 
-  inline double dot(double *a, double *b) { return a[0] * b[0] + a[1] * b[1] + a[2] * b[2]; }
+  inline double dot(double *a, double *b)
+  {
+    return a[0] * b[0] + a[1] * b[1] + a[2] * b[2];
+  }
 
 }    // namespace user_manifold
 
diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp
index cf9441da1e..23a4d49566 100644
--- a/src/MANYBODY/fix_qeq_comb.cpp
+++ b/src/MANYBODY/fix_qeq_comb.cpp
@@ -119,14 +119,14 @@ void FixQEQComb::init()
   if (!atom->q_flag)
     error->all(FLERR,"Fix qeq/comb requires atom attribute q");
 
-  comb3 = dynamic_cast<PairComb3 *>( force->pair_match("^comb3",0));
-  if (!comb3) comb = dynamic_cast<PairComb *>( force->pair_match("^comb",0));
+  comb3 = dynamic_cast<PairComb3 *>(force->pair_match("^comb3",0));
+  if (!comb3) comb = dynamic_cast<PairComb *>(force->pair_match("^comb",0));
 
   if (comb == nullptr && comb3 == nullptr)
     error->all(FLERR,"Must use pair_style comb or comb3 with fix qeq/comb");
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -154,9 +154,9 @@ void FixQEQComb::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
   firstflag = 0;
 }
diff --git a/src/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_atm.cpp b/src/MANYBODY/pair_atm.cpp
index 4b61e575a3..9e125c3403 100644
--- a/src/MANYBODY/pair_atm.cpp
+++ b/src/MANYBODY/pair_atm.cpp
@@ -32,13 +32,14 @@
 using namespace LAMMPS_NS;
 
 static const char cite_atm_package[] =
-  "ATM package:\n\n"
+  "ATM package: doi:10.1063/1.4704930\n\n"
   "@Article{Lishchuk:2012:164501,\n"
   " author = {S. V. Lishchuk},\n"
-  " title = {Role of three-body interactions in formation of bulk viscosity in liquid argon},\n"
-  " journal = {J.~Chem.~Phys.},\n"
+  " title = {Role of Three-Body Interactions in Formation of Bulk Viscosity in Liquid Argon},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2012,\n"
   " volume =  136,\n"
+  " number =  16,\n"
   " pages =   {164501}\n"
   "}\n\n";
 
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..e51e92893d 100644
--- a/src/MANYBODY/pair_edip_multi.cpp
+++ b/src/MANYBODY/pair_edip_multi.cpp
@@ -42,18 +42,20 @@ using namespace MathExtra;
 #define DELTA 4
 
 static const char cite_pair_edip[] =
+  "pair edip/multi: doi:10.1103/PhysRevB.86.144118, doi:10.1088/0953-8984/22/3/035802\n\n"
   "@article{cjiang2012\n"
   " author    = {Jian, Chao and Morgan, Dane, and Szlufarska, Izabella},\n"
-  " title     = {Carbon tri-interstitial defect: A model for DII center},\n"
-  " journal   = {Physical Review B},\n"
+  " title     = {Carbon Tri-Interstitial Defect: {A} Model for {D$_{\\mathrm{II}}$} Center},\n"
+  " journal   = {Phys.\\ Rev.~B},\n"
   " volume    = {86},\n"
   " pages     = {144118},\n"
   " year      = {2012},\n"
   "}\n\n"
   "@article{lpizzagalli2010,\n"
-  " author    = {G. Lucas, M. Bertolus, and L. Pizzagalli},\n"
-  " journal   = {J. Phys. : Condens. Matter 22},\n"
+  " author    = {G. Lucas and M. Bertolus and L. Pizzagalli},\n"
+  " journal   = {J.~Phys.\\ Condens.\\ Matter},\n"
   " volume    = {22},\n"
+  " number    = 3,\n"
   " pages     = {035802},\n"
   " year      = {2010},\n"
   "}\n\n";
@@ -687,11 +689,13 @@ 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_local_density.cpp b/src/MANYBODY/pair_local_density.cpp
index d8bfd9d03a..789b1ddad9 100644
--- a/src/MANYBODY/pair_local_density.cpp
+++ b/src/MANYBODY/pair_local_density.cpp
@@ -37,20 +37,20 @@ using namespace LAMMPS_NS;
 #define MAXLINE 1024
 
 static const char cite_pair_local_density[] =
-  "pair_style  local/density  command:\n\n"
+  "pair_style local/density command: doi:10.1063/1.4958629, doi:10.1021/acs.jpcb.7b12446\n\n"
   "@Article{Sanyal16,\n"
-  " author =  {T.Sanyal and M.Scott Shell},\n"
-  " title =   {Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation},\n"
-  " journal = {J.~Chem.~Phys.},\n"
+  " author =  {T. Sanyal and M. Scott Shell},\n"
+  " title =   {Coarse-Grained Models Using Local-Density Potentials Optimized With the Relative Entropy: {A}pplication to Implicit Solvation},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2016,\n"
-  " DOI = doi.org/10.1063/1.4958629"
+  " DOI = {10.1063/1.4958629}"
   "}\n\n"
   "@Article{Sanyal18,\n"
-  " author =  {T.Sanyal and M.Scott Shell},\n"
-  " title =   {Transferable coarse-grained models of liquid-liquid equilibrium using local density potentials optimized with the relative entropy},\n"
-  " journal = {J.~Phys.~Chem. B},\n"
+  " author =  {T. Sanyal and M. Scott Shell},\n"
+  " title =   {Transferable Coarse-Grained Models of Liquid-Liquid Equilibrium Using Local Density Potentials Optimized with the Relative Entropy},\n"
+  " journal = {J.~Phys.\\ Chem.~B},\n"
   " year =    2018,\n"
-  " DOI = doi.org/10.1021/acs.jpcb.7b12446"
+  " DOI = {10.1021/acs.jpcb.7b12446}"
   "}\n\n";
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MANYBODY/pair_meam_spline.h b/src/MANYBODY/pair_meam_spline.h
index 34ebb7858f..5d692b98f2 100644
--- a/src/MANYBODY/pair_meam_spline.h
+++ b/src/MANYBODY/pair_meam_spline.h
@@ -197,10 +197,16 @@ class PairMEAMSpline : public Pair {
     }
 
     /// Returns the number of bytes used by this function object.
-    double memory_usage() const { return sizeof(*this) + sizeof(X[0]) * N * 3; }
+    double memory_usage() const
+    {
+      return sizeof(*this) + sizeof(X[0]) * N * 3;
+    }
 
     /// Returns the cutoff radius of this function.
-    double cutoff() const { return X[N - 1]; }
+    double cutoff() const
+    {
+      return X[N - 1];
+    }
 
     /// Writes a Gnuplot script that plots the spline function.
     void writeGnuplot(const char *filename, const char *title = nullptr) const;
diff --git a/src/MANYBODY/pair_meam_sw_spline.h b/src/MANYBODY/pair_meam_sw_spline.h
index 8e91ac0b2f..b2f5fd7f67 100644
--- a/src/MANYBODY/pair_meam_sw_spline.h
+++ b/src/MANYBODY/pair_meam_sw_spline.h
@@ -187,10 +187,16 @@ class PairMEAMSWSpline : public Pair {
     }
 
     /// Returns the number of bytes used by this function object.
-    double memory_usage() const { return sizeof(*this) + sizeof(X[0]) * N * 3; }
+    double memory_usage() const
+    {
+      return sizeof(*this) + sizeof(X[0]) * N * 3;
+    }
 
     /// Returns the cutoff radius of this function.
-    double cutoff() const { return X[N - 1]; }
+    double cutoff() const
+    {
+      return X[N - 1];
+    }
 
     /// Writes a Gnuplot script that plots the spline function.
     void writeGnuplot(const char *filename, const char *title = nullptr) const;
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 de2a7ac8d6..ce1f8193fd 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -438,11 +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_angle_table.h b/src/MANYBODY/pair_sw_angle_table.h
index e8ff8f82cd..04404210bd 100644
--- a/src/MANYBODY/pair_sw_angle_table.h
+++ b/src/MANYBODY/pair_sw_angle_table.h
@@ -55,8 +55,8 @@ class PairSWAngleTable : public PairSW {
   ParamTable *table_params;    // tabulated parameter set for an I-J-K interaction
 
   void read_file(char *) override;
-  void threebody_table(Param *, Param *, ParamTable *, double, double, double *, double *,
-                       double *, double *, int, double &);
+  void threebody_table(Param *, Param *, ParamTable *, double, double, double *, double *, double *,
+                       double *, int, double &);
 
   void read_table(Table *, char *, char *);
   void spline_table(Table *);
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.cpp b/src/MC/fix_bond_break.cpp
index 71408d8aed..7bd70e93ec 100644
--- a/src/MC/fix_bond_break.cpp
+++ b/src/MC/fix_bond_break.cpp
@@ -149,7 +149,7 @@ int FixBondBreak::setmask()
 void FixBondBreak::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // enable angle/dihedral/improper breaking if any defined
 
diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h
index 6fdb6a3a20..630b6cac90 100644
--- a/src/MC/fix_bond_break.h
+++ b/src/MC/fix_bond_break.h
@@ -26,6 +26,7 @@ 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.cpp b/src/MC/fix_bond_create.cpp
index 2550e881d6..6651dd9d13 100644
--- a/src/MC/fix_bond_create.cpp
+++ b/src/MC/fix_bond_create.cpp
@@ -235,7 +235,7 @@ int FixBondCreate::setmask()
 void FixBondCreate::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // check cutoff for iatomtype,jatomtype
 
diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h
index 469394af32..9fc77cc427 100644
--- a/src/MC/fix_bond_create.h
+++ b/src/MC/fix_bond_create.h
@@ -26,6 +26,7 @@ namespace LAMMPS_NS {
 
 class FixBondCreate : public Fix {
   friend class FixSRPREACT;
+
  public:
   FixBondCreate(class LAMMPS *, int, char **);
   ~FixBondCreate() override;
diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp
index 59fabc8ffe..6a7ab6dbb7 100644
--- a/src/MC/fix_bond_swap.cpp
+++ b/src/MC/fix_bond_swap.cpp
@@ -39,13 +39,14 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 
 static const char cite_fix_bond_swap[] =
-  "fix bond/swap command:\n\n"
+  "fix bond/swap command: doi:10.1063/1.1628670\n\n"
   "@Article{Auhl03,\n"
-  " author = {R. Auhl, R. Everaers, G. S. Grest, K. Kremer, S. J. Plimpton},\n"
-  " title = {Equilibration of long chain polymer melts in computer simulations},\n"
-  " journal = {J.~Chem.~Phys.},\n"
+  " author = {R. Auhl and R. Everaers and G. S. Grest and K. Kremer and S. J. Plimpton},\n"
+  " title = {Equilibration of Long Chain Polymer Melts in Computer Simulations},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2003,\n"
   " volume =  119,\n"
+  " number =  12,\n"
   " pages =   {12718--12728}\n"
   "}\n\n";
 
diff --git a/src/MC/fix_charge_regulation.cpp b/src/MC/fix_charge_regulation.cpp
index 81f722bb6c..795ccb75d1 100644
--- a/src/MC/fix_charge_regulation.cpp
+++ b/src/MC/fix_charge_regulation.cpp
@@ -54,11 +54,11 @@ using namespace MathConst;
 using namespace MathSpecial;
 
 static const char cite_fix_charge_regulation[] =
-  "fix charge/regulation: \n\n"
+  "fix charge/regulation: doi:10.1063/5.0066432\n\n"
   "@Article{Curk22,\n"
-  " author = {T. Curk, J. Yuan, E. Luijten},\n"
-  " title = {Accelerated simulation method for charge regulation effects},\n"
-  " journal = {The Journal of Chemical Physics},\n"
+  " author = {T. Curk and J. Yuan and E. Luijten},\n"
+  " title = {Accelerated Simulation Method for Charge Regulation Effects},\n"
+  " journal = {Journal of Chemical Physics},\n"
   " year = 2022,\n"
   " volume = 156\n"
   "}\n\n";
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 835d049bc6..ef1ad324b0 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -177,7 +177,7 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) :
     if (atom->molecular == Atom::TEMPLATE && onemols != atom->avec->onemols)
       error->all(FLERR,"Fix gcmc molecule template ID must be same "
                  "as atom_style template ID");
-    onemols[imol]->check_attributes(0);
+    onemols[imol]->check_attributes();
   }
 
   if (charge_flag && atom->q == nullptr)
@@ -2573,3 +2573,17 @@ void FixGCMC::grow_molecule_arrays(int nmolatoms) {
     molq = memory->grow(molq,nmaxmolatoms,"gcmc:molq");
     molimage = memory->grow(molimage,nmaxmolatoms,"gcmc:molimage");
 }
+
+
+/* ----------------------------------------------------------------------
+   extract variable which stores index of exclusion group
+------------------------------------------------------------------------- */
+
+void *FixGCMC::extract(const char *name, int &dim)
+{
+  if (strcmp(name,"exclusion_group") == 0) {
+    dim = 0;
+    return (void *) &exclusion_group;
+  }
+  return nullptr;
+}
diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h
index d945b82346..2bdd9eb461 100644
--- a/src/MC/fix_gcmc.h
+++ b/src/MC/fix_gcmc.h
@@ -31,32 +31,11 @@ class FixGCMC : public Fix {
   int setmask() override;
   void init() override;
   void pre_exchange() override;
-  void attempt_atomic_translation();
-  void attempt_atomic_deletion();
-  void attempt_atomic_insertion();
-  void attempt_molecule_translation();
-  void attempt_molecule_rotation();
-  void attempt_molecule_deletion();
-  void attempt_molecule_insertion();
-  void attempt_atomic_translation_full();
-  void attempt_atomic_deletion_full();
-  void attempt_atomic_insertion_full();
-  void attempt_molecule_translation_full();
-  void attempt_molecule_rotation_full();
-  void attempt_molecule_deletion_full();
-  void attempt_molecule_insertion_full();
-  double energy(int, int, tagint, double *);
-  double molecule_energy(tagint);
-  double energy_full();
-  int pick_random_gas_atom();
-  tagint pick_random_gas_molecule();
-  void toggle_intramolecular(int);
-  void update_gas_atoms_list();
   double compute_vector(int) override;
   double memory_usage() override;
   void write_restart(FILE *) override;
   void restart(char *) override;
-  void grow_molecule_arrays(int);
+  void *extract(const char *, int &);
 
  private:
   int molecule_group, molecule_group_bit;
@@ -139,7 +118,35 @@ class FixGCMC : public Fix {
 
   class Compute *c_pe;
 
+  // private methods
+
   void options(int, char **);
+
+  void attempt_atomic_translation();
+  void attempt_atomic_deletion();
+  void attempt_atomic_insertion();
+  void attempt_molecule_translation();
+  void attempt_molecule_rotation();
+  void attempt_molecule_deletion();
+  void attempt_molecule_insertion();
+  void attempt_atomic_translation_full();
+  void attempt_atomic_deletion_full();
+  void attempt_atomic_insertion_full();
+  void attempt_molecule_translation_full();
+  void attempt_molecule_rotation_full();
+  void attempt_molecule_deletion_full();
+  void attempt_molecule_insertion_full();
+
+  double energy(int, int, tagint, double *);
+  double energy_full();
+  double molecule_energy(tagint);
+
+  int pick_random_gas_atom();
+  tagint pick_random_gas_molecule();
+  void toggle_intramolecular(int);
+  void update_gas_atoms_list();
+
+  void grow_molecule_arrays(int);
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp
index 0a20e7adf3..d1bc5dfa58 100644
--- a/src/MC/fix_widom.cpp
+++ b/src/MC/fix_widom.cpp
@@ -153,7 +153,7 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) :
     if (atom->molecular == Atom::TEMPLATE && onemols != atom->avec->onemols)
       error->all(FLERR,"Fix widom molecule template ID must be same "
                  "as atom_style template ID");
-    onemols[imol]->check_attributes(0);
+    onemols[imol]->check_attributes();
   }
 
   if (charge_flag && atom->q == nullptr)
diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp
index 12bd6938aa..18b0a8f8c2 100644
--- a/src/MDI/fix_mdi_qm.cpp
+++ b/src/MDI/fix_mdi_qm.cpp
@@ -25,7 +25,7 @@ using namespace FixConst;
 
 enum { NATIVE, REAL, METAL };    // LAMMPS units which MDI supports
 
-#define MAXELEMENT 103           // used elsewhere in MDI package
+#define MAXELEMENT 103    // used elsewhere in MDI package
 
 /* ---------------------------------------------------------------------- */
 
@@ -33,8 +33,7 @@ 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->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");
 
@@ -55,41 +54,51 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 
   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");
+    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");
+    } 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");
+    } 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");
+    } 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) {
+    } 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];
+      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);
+        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");
+          error->all(FLERR, "Illegal fix mdi/qm command");
       }
-      iarg += ntypes+1;
-    } else 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
@@ -217,26 +226,26 @@ void FixMDIQM::init()
         plugin = 1;
         int method;
         MDI_Get_method(&method, mdicomm);
-        if (method != MDI_PLUGIN)
-          error->all(FLERR, "MDI internal error for plugin engine");
+        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
+      // 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");
+        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);
+      memcpy(&mdicomm, ptrcomm, nbytes);
     }
   }
 
   // send natoms, atom types or elements, and simulation box to engine
+  // confirm engine count of NATOMS is correct
   // this will trigger setup of a new system
   // subsequent calls in post_force() will be for same system until new init()
 
@@ -245,36 +254,41 @@ void FixMDIQM::init()
   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 ) {
+  MPI_Bcast(&natoms_exists, 1, MPI_INT, 0, world);
 
+  if (natoms_exists) {
     ierr = MDI_Send_command(">NATOMS", mdicomm);
     if (ierr) error->all(FLERR, "MDI: >NATOMS command");
-    int n = static_cast<int> (atom->natoms);
+    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
-
+  } else {
     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.");
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
 
+    if (n != atom->natoms)
+      error->all(FLERR, "MDI: Engine has wrong atom count and does not support >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");
+  MPI_Bcast(&elements_exists, 1, MPI_INT, 0, world);
+
   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();
-  }
+  MPI_Bcast(&types_exists, 1, MPI_INT, 0, world);
+
+  if (elements && elements_exists)
+    send_elements();
+  else if (types_exists)
+    send_types();
   send_box();
 }
 
@@ -301,8 +315,7 @@ void FixMDIQM::post_force(int vflag)
 
   // if simulation box dynamically changes, send current box to MDI engine
 
-  if (domain->box_change_size || domain->box_change_shape)
-    send_box();
+  if (domain->box_change_size || domain->box_change_shape) send_box();
 
   // gather all coords, ordered by atomID
 
@@ -319,7 +332,7 @@ void FixMDIQM::post_force(int vflag)
     buf3[3 * index + 2] = x[i][2] * lmp2mdi_length;
   }
 
-  int n = static_cast<int> (atom->natoms);
+  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
@@ -358,7 +371,6 @@ void FixMDIQM::post_force(int vflag)
     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
 
@@ -372,7 +384,8 @@ void FixMDIQM::post_force(int vflag)
     }
   }
 
-  // optionally request stress tensor from MDI engine, convert to virial
+  // optionally request stress tensor from MDI engine, convert to 6-value virial
+  // MDI defines virial tensor as intensive (divided by volume), LAMMPS does not
   // qm_virial = fix output for global QM virial
 
   if (virialflag) {
@@ -385,9 +398,9 @@ void FixMDIQM::post_force(int vflag)
     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;
+    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
@@ -402,8 +415,7 @@ void FixMDIQM::post_force(int vflag)
       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;
+    for (int i = 0; i < 6; i++) virial[i] = qm_virial_symmetric[i] * volume / nprocs;
   }
 }
 
@@ -447,10 +459,9 @@ void FixMDIQM::reallocate()
 
   if (atom->natoms > maxbuf) {
     bigint nsize = atom->natoms * 3;
-    if (nsize > MAXSMALLINT)
-      error->all(FLERR, "Natoms too large to use with fix mdi/qm");
+    if (nsize > MAXSMALLINT) error->all(FLERR, "Natoms too large to use with fix mdi/qm");
 
-    maxbuf = static_cast<int> (atom->natoms);
+    maxbuf = static_cast<int>(atom->natoms);
     memory->destroy(ibuf1);
     memory->destroy(buf3);
     memory->destroy(buf3all);
@@ -467,7 +478,7 @@ void FixMDIQM::reallocate()
 
 void FixMDIQM::send_types()
 {
-  int n = static_cast<int> (atom->natoms);
+  int n = static_cast<int>(atom->natoms);
   memset(ibuf1, 0, n * sizeof(int));
 
   // use local atomID to index into ordered ibuf1
@@ -496,7 +507,7 @@ void FixMDIQM::send_types()
 
 void FixMDIQM::send_elements()
 {
-  int n = static_cast<int> (atom->natoms);
+  int n = static_cast<int>(atom->natoms);
   memset(ibuf1, 0, n * sizeof(int));
 
   // use local atomID to index into ordered ibuf1
@@ -530,7 +541,9 @@ void FixMDIQM::send_box()
   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 ) {
+  MPI_Bcast(&celldispl_exists, 1, MPI_INT, 0, world);
+
+  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;
@@ -608,18 +621,17 @@ void FixMDIQM::unit_conversions()
     mdi2lmp_force = angstrom_to_bohr / ev_to_hartree;
   }
 
-  // pressure or stress units = force/area = energy/volume
+  // 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;
+        (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr);
     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;
+    lmp2mdi_pressure = ev_to_hartree / (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr);
     mdi2lmp_pressure = 1.0 / lmp2mdi_pressure;
   }
 }
diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h
index 11180925b1..e06de83d4a 100644
--- a/src/MDI/fix_mdi_qm.h
+++ b/src/MDI/fix_mdi_qm.h
@@ -40,7 +40,7 @@ class FixMDIQM : public Fix {
 
  private:
   int nprocs;
-  int every,virialflag,addflag,connectflag;
+  int every, virialflag, addflag, connectflag;
   int plugin;
   int maxlocal;
   int sumflag;
@@ -48,7 +48,7 @@ class FixMDIQM : public Fix {
 
   double qm_energy;
   int lmpunits;
-  double qm_virial[9],qm_virial_symmetric[6];
+  double qm_virial[9], qm_virial_symmetric[6];
   double **fqm;
 
   MDI_Comm mdicomm;
diff --git a/src/MDI/library_mdi.cpp b/src/MDI/library_mdi.cpp
index ad2e995b4c..10f2531b24 100644
--- a/src/MDI/library_mdi.cpp
+++ b/src/MDI/library_mdi.cpp
@@ -23,12 +23,8 @@
 #define LAMMPS_LIB_MPI 1
 #include "library.h"
 
-#include "mdi_engine.h"
-
 #include <cstring>
 
-using namespace LAMMPS_NS;
-
 /* ---------------------------------------------------------------------- */
 
 /** Initialize an instance of LAMMPS as an MDI plugin
@@ -52,15 +48,16 @@ command-line argument, which must be provided by the MDI driver.
  * \param  class_obj  pointer to an instance of an mdi/engine fix cast to ``void *``.
  * \return 0 on no error. */
 
-int MDI_Plugin_init_lammps()
+int MDI_Plugin_init_lammps(void *plugin_state)
 {
   // initialize MDI
 
   int mdi_argc;
   char **mdi_argv;
+
+  if (MDI_Set_plugin_state(plugin_state)) MPI_Abort(MPI_COMM_WORLD, 1);
   if (MDI_Plugin_get_argc(&mdi_argc)) MPI_Abort(MPI_COMM_WORLD, 1);
   if (MDI_Plugin_get_argv(&mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1);
-  if (MDI_Init(&mdi_argc, &mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1);
 
   // get the MPI intra-communicator for this code
 
@@ -90,14 +87,23 @@ int MDI_Plugin_init_lammps()
   if (!found_filename) MPI_Abort(MPI_COMM_WORLD, 1);
 
   // create and run a LAMMPS instance
-  // lammps_open() expects a first arg (not used) which is executable name
-  // same as if called from main.cpp
+  // need to add an initial pseudo arg to mdi_argc & mdi_argv
+  // b/c lammps_open() expects first arg to be an executable name
+  // same as if it were called from main.cpp
+
+  int mdi_argc_extra = mdi_argc + 1;
+  char **mdi_argv_extra = new char *[mdi_argc_extra];
+
+  mdi_argv_extra[0] = (char *) "MDI_plugin_engine";
+  for (int i = 0; i < mdi_argc; i++) mdi_argv_extra[i + 1] = mdi_argv[i];
 
   void *lmp = nullptr;
   if (lammps_config_has_mpi_support() > 0)
-    lmp = lammps_open(mdi_argc + 1, &mdi_argv[-1], mpi_world_comm, nullptr);
+    lmp = lammps_open(mdi_argc_extra, mdi_argv_extra, mpi_world_comm, nullptr);
   else
-    lmp = lammps_open_no_mpi(mdi_argc + 1, &mdi_argv[-1], nullptr);
+    lmp = lammps_open_no_mpi(mdi_argc_extra, mdi_argv_extra, nullptr);
+
+  delete[] mdi_argv_extra;
 
   // process the specified input script
   // must contain "mdi engine" command
@@ -110,25 +116,3 @@ int MDI_Plugin_init_lammps()
 
   return 0;
 }
-
-/* ---------------------------------------------------------------------- */
-
-/** Execute an MDI command
- *
-\verbatim embed:rst
-
-This function is called by the MolSSI Driver Interface Library (MDI)
-when LAMMPS is run as a plugin, and should not otherwise be used.
-The function executes a single command from an external MDI driver.
-
-\endverbatim
- * \param  command   string buffer corresponding to the command to be executed
- * \param  comm      MDI communicator that can be used to communicated with the driver.
- * \param  class_obj pointer to an instance of an mdi/engine fix cast to ``void *``.
- * \return 0 on no error, 1 on error. */
-
-int lammps_execute_mdi_command(const char *command, MDI_Comm comm, void *class_obj)
-{
-  auto mdi_engine = (MDIEngine *) class_obj;
-  return mdi_engine->execute_command(command, comm);
-}
diff --git a/src/MDI/library_mdi.h b/src/MDI/library_mdi.h
index 1928244dd8..575d181f2f 100644
--- a/src/MDI/library_mdi.h
+++ b/src/MDI/library_mdi.h
@@ -14,13 +14,12 @@
 #ifndef LAMMPS_LIBRARY_MDI_H
 #define LAMMPS_LIBRARY_MDI_H
 
-/* C style library calls to LAMMPS when a LAMMPS shared library is
- *  used as a plugin through MolSSI Driver Interface (MDI). */
+/* C style library call to LAMMPS when a LAMMPS shared library is
+ *  used as a plugin through MolSSI Driver Interface (MDI) */
 
 #include <mdi.h>
 
 extern "C" {
-int MDI_Plugin_init_lammps();
-int lammps_execute_mdi_command(const char *, MDI_Comm, void *);
+int MDI_Plugin_init_lammps(void *plugin_state);
 }
 #endif
diff --git a/src/MDI/mdi_command.cpp b/src/MDI/mdi_command.cpp
index 42d8b2691a..52f02a8e8f 100644
--- a/src/MDI/mdi_command.cpp
+++ b/src/MDI/mdi_command.cpp
@@ -44,7 +44,7 @@ void MDICommand::command(int narg, char **arg)
   } else if (strcmp(arg[0], "connect") == 0) {
 
     if (lmp->mdicomm != nullptr)
-      error->all(FLERR,"MDI cannot connect to already connected engine");
+      error->all(FLERR, "MDI cannot connect to already connected engine");
 
     MDI_Comm mdicomm;
     MDI_Get_communicator(&mdicomm, 0);
@@ -53,23 +53,23 @@ void MDICommand::command(int narg, char **arg)
       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");
+    } 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);
+    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");
+    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);
+    memcpy(&mdicomm, ptrcomm, nbytes);
 
     int ierr = MDI_Send_command("EXIT", mdicomm);
     if (ierr) error->all(FLERR, "MDI: EXIT command");
@@ -77,5 +77,6 @@ void MDICommand::command(int narg, char **arg)
     memory->sfree(ptrcomm);
     lmp->mdicomm = nullptr;
 
-  } else error->all(FLERR, "Illegal mdi command");
+  } else
+    error->all(FLERR, "Illegal mdi command");
 }
diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp
index 91774659ff..69f7442a65 100644
--- a/src/MDI/mdi_engine.cpp
+++ b/src/MDI/mdi_engine.cpp
@@ -54,7 +54,7 @@ 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
+#define MAXELEMENT 103    // used elsewhere in MDI package
 
 /* ----------------------------------------------------------------------
    trigger LAMMPS to start acting as an MDI engine
@@ -65,7 +65,7 @@ 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)
 {
   // check requirements for LAMMPS to work with MDI as an engine
 
@@ -80,18 +80,19 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
 
   int iarg = 0;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"elements") == 0) {
+    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");
+      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);
+        elements[i] = utils::inumeric(FLERR, arg[iarg + i], false, lmp);
         if (elements[i] < 0 || elements[i] > MAXELEMENT)
-          error->all(FLERR,"Illegal mdi engine command");
+          error->all(FLERR, "Illegal mdi engine command");
       }
-      iarg += ntypes+1;
-    } else 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
@@ -99,10 +100,10 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
   if (elements) {
     int ntypes = atom->ntypes;
     for (int i = 1; i < ntypes; i++)
-      for (int j = i+1; j <= ntypes; j++) {
+      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");
+          error->all(FLERR, "MDI engine element cannot map to multiple types");
       }
   }
 
@@ -167,7 +168,7 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
   ibuf1 = ibuf1all = nullptr;
 
   maxatom = 0;
-  sys_natoms = static_cast<int> (atom->natoms);
+  sys_natoms = static_cast<int>(atom->natoms);
   reallocate();
 
   nsteps = 0;
@@ -184,10 +185,10 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
 
   mdi_commands();
 
-  // register the execute_command function with MDI
-  // only used when engine runs in plugin mode
+  // register a callback function with MDI used when engine runs in plugin mode
+  // execute_command_plugin_wrapper() must be a static method
 
-  MDI_Set_execute_command_func(lammps_execute_mdi_command, this);
+  MDI_Set_execute_command_func(execute_command_plugin_wrapper, this);
 
   // one-time operation to establish a connection with the driver
 
@@ -291,11 +292,22 @@ void MDIEngine::engine_node(const char *node)
   node_match = true;
 }
 
+/* ----------------------------------------------------------------------
+   wrapper function on execute_command()
+   invoked as callback by MDI when engine operates in plugin mode
+   this is a static method in mdi_engine.h
+---------------------------------------------------------------------- */
+
+int MDIEngine::execute_command_plugin_wrapper(const char *command, MDI_Comm comm, void *class_obj)
+{
+  auto mdi_engine = (MDIEngine *) class_obj;
+  return mdi_engine->execute_command(command, comm);
+}
+
 /* ----------------------------------------------------------------------
    process a single driver command
-   called by engine_node() in loop
-   also called by MDI itself via lib::lammps_execute_mdi_command()
-     when LAMMPS is running as a plugin
+   called by engine_node() in loop when engine runs as stand-alone code
+   called by execute_command_plugin_wrapper() when engine runs as plugin lib
 ---------------------------------------------------------------------- */
 
 int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
@@ -334,8 +346,7 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
     receive_coords();
 
   } else if (strcmp(command, ">ELEMENTS") == 0) {
-    if (!elements)
-      error->all(FLERR,"MDI engine command did not define element list");
+    if (!elements) error->all(FLERR, "MDI engine command did not define element list");
     receive_elements();
 
   } else if (strcmp(command, ">FORCES") == 0) {
@@ -362,7 +373,7 @@ 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);
@@ -411,9 +422,9 @@ 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();
@@ -421,9 +432,9 @@ 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");
@@ -458,14 +469,14 @@ 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();
@@ -478,9 +489,9 @@ 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);
@@ -998,9 +1009,9 @@ void MDIEngine::create_system()
   // create list of 1 to sys_natoms IDs
   // optionally set charges if specified by ">CHARGES"
 
-  tagint* sys_ids;
+  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;
+  for (int i = 0; i < sys_natoms; i++) sys_ids[i] = i + 1;
 
   if (flag_velocities)
     lammps_create_atoms(lmp, sys_natoms, sys_ids, sys_types, sys_coords, sys_velocities, nullptr,
@@ -1148,9 +1159,16 @@ void MDIEngine::receive_cell()
   for (int icell = 0; icell < 9; icell++) sys_cell[icell] *= mdi2lmp_length;
 
   // error check that edge vectors match LAMMPS triclinic requirement
+  // 3,7,6 = xy, yz, xz tilt factors
 
   if (sys_cell[1] != 0.0 || sys_cell[2] != 0.0 || sys_cell[5] != 0.0)
-    error->all(FLERR, "MDI: Received cell edges are not LAMMPS compatible");
+    error->all(FLERR, "MDI: Received cell edges are not an upper triangular matrix");
+
+  if (sys_cell[3] != 0.0 || sys_cell[7] != 0.0 || sys_cell[6] != 0.0)
+    if (!domain->triclinic)
+      error->all(FLERR,
+                 "MDI: Received cell edges are for a triclinic box, "
+                 "but LAMMPS is using an orthogonal box");
 }
 
 /* ----------------------------------------------------------------------
@@ -1227,8 +1245,7 @@ void MDIEngine::receive_elements()
         break;
       }
     }
-    if (itype > ntypes)
-      error->all(FLERR,"MDI element not found in element list");
+    if (itype > ntypes) error->all(FLERR, "MDI element not found in element list");
   }
 }
 
@@ -1493,6 +1510,9 @@ void MDIEngine::send_pe()
 /* ----------------------------------------------------------------------
    <STRESS command
    send 9-component stress tensor (no kinetic energy term)
+   should be intensive quantity (divided by volume in pressure compute)
+   MDI stress tensor units are energy/volume,
+     so conversion factor includes nktv2p to convert pressure back to virial
 ---------------------------------------------------------------------- */
 
 void MDIEngine::send_stress()
@@ -1837,6 +1857,8 @@ void MDIEngine::unit_conversions()
   }
 
   // pressure or stress units = force/area = energy/volume
+  // MDI energy/volume = Hartree/Bohr^3,
+  //   so need to remove LAMMPS nktv2p from pressure
 
   mdi2lmp_pressure = 1.0;
   lmp2mdi_pressure = 1.0;
diff --git a/src/MDI/mdi_engine.h b/src/MDI/mdi_engine.h
index 242755e3b7..56db28c73d 100644
--- a/src/MDI/mdi_engine.h
+++ b/src/MDI/mdi_engine.h
@@ -22,8 +22,6 @@ namespace LAMMPS_NS {
 class MDIEngine : protected Pointers {
  public:
   MDIEngine(class LAMMPS *, int, char **);
-
-  int execute_command(const char *command, MDI_Comm mdicomm);
   void engine_node(const char *node);
 
  private:
@@ -87,9 +85,13 @@ class MDIEngine : protected Pointers {
   class Irregular *irregular;    // irregular comm if new COORDS
                                  // are highly displaced
 
+  // static method for MDI to callback to, when LAMMPS used as plugin engine
+
+  static int execute_command_plugin_wrapper(const char *, MDI_Comm, void *);
+
   // class methods
 
-  void mdi_engine(int, char **);
+  int execute_command(const char *, MDI_Comm);
   void mdi_commands();
 
   void mdi_md();
diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp
index c2add38266..8d2384dcb7 100644
--- a/src/MDI/mdi_plugin.cpp
+++ b/src/MDI/mdi_plugin.cpp
@@ -64,9 +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");
@@ -74,18 +72,23 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
 
   // error checks
 
-  if (!mdi_arg || !infile_arg || !lammps_command)
-    error->all(FLERR, "MDI plugin must specify mdi, infile, command keywords");
+  if (!mdi_arg || !lammps_command)
+    error->all(FLERR, "MDI plugin must specify mdi and command keywords");
 
   // build full plugin_args string for args to plugin library
 
-  int n = strlen(mdi_arg) + strlen(infile_arg) + strlen(extra_arg) + 16;
+  int n = strlen(mdi_arg) + 16;
+  if (infile_arg) n += strlen(infile_arg);
+  if (extra_arg) n += strlen(extra_arg);
   auto plugin_args = new char[n];
   plugin_args[0] = 0;
   strcat(plugin_args, "-mdi \"");
   strcat(plugin_args, mdi_arg);
-  strcat(plugin_args, "\" -in ");
-  strcat(plugin_args, infile_arg);
+  strcat(plugin_args, "\"");
+  if (infile_arg) {
+    strcat(plugin_args, " -in ");
+    strcat(plugin_args, infile_arg);
+  }
   if (extra_arg) {
     strcat(plugin_args, " ");
     strcat(plugin_args, extra_arg);
@@ -93,7 +96,8 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
 
   // launch the MDI plugin library
   // path for lib was specified in -mdi command-line arg when LAMMPS started
-  // this calls back to plugin_wrapper, which must issue MDI EXIT at end
+  // this calls back to plugin_wrapper(), which issues MDI EXIT at end & returns
+  // plugin_wrapper() must be a static method
 
   MDI_Launch_plugin(plugin_name, plugin_args, &world, plugin_wrapper, (void *) this);
 
@@ -101,8 +105,9 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
 }
 
 /* ----------------------------------------------------------------------
-   callback function from MDI_Launch_plugin()
-   this function wraps entire interaction of LAMMPS driver with the plugin
+   wrapper on entire interaction of LAMMPS as a driver with the plugin engine
+   invoked as a callback by MDI once plugin library engine is launched
+   this is a static method in mdi_plugin.h
 ---------------------------------------------------------------------- */
 
 int MDIPlugin::plugin_wrapper(void * /*pmpicomm*/, MDI_Comm mdicomm, void *vptr)
diff --git a/src/MDI/mdi_plugin.h b/src/MDI/mdi_plugin.h
index d5fc81f050..c28f1997f7 100644
--- a/src/MDI/mdi_plugin.h
+++ b/src/MDI/mdi_plugin.h
@@ -26,6 +26,9 @@ class MDIPlugin : protected Pointers {
  private:
   char *lammps_command;
 
+  // static method for MDI to callback to
+  // when LAMMPS is a driver which launches a plugin engine
+
   static int plugin_wrapper(void *, MDI_Comm, void *);
 };
 
diff --git a/src/MEAM/meam.h b/src/MEAM/meam.h
index 8a2f43e354..5e22fda07e 100644
--- a/src/MEAM/meam.h
+++ b/src/MEAM/meam.h
@@ -22,7 +22,7 @@
 namespace LAMMPS_NS {
 class Memory;
 
-typedef enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, TRI } lattice_t;
+typedef enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, TRI, SC } lattice_t;
 
 class MEAM {
  public:
@@ -263,6 +263,7 @@ class MEAM {
     else if (str == "lin") lat = LIN;
     else if (str == "zig") lat = ZIG;
     else if (str == "tri") lat = TRI;
+    else if (str == "sc") lat = SC;
     else {
       if (single)
         return false;
diff --git a/src/MEAM/meam_funcs.cpp b/src/MEAM/meam_funcs.cpp
index d7fb514591..0f6036e6f1 100644
--- a/src/MEAM/meam_funcs.cpp
+++ b/src/MEAM/meam_funcs.cpp
@@ -208,6 +208,7 @@ MEAM::get_shpfcn(const lattice_t latt, const double sthe, const double cthe, dou
     case BCC:
     case B1:
     case B2:
+    case SC:
       s[0] = 0.0;
       s[1] = 0.0;
       s[2] = 0.0;
@@ -267,6 +268,7 @@ MEAM::get_Zij(const lattice_t latt)
     case DIM:
       return 1;
     case B1:
+    case SC:
       return 6;
     case C11:
       return 10;
@@ -320,6 +322,7 @@ MEAM::get_Zij2(const lattice_t latt, const double cmin, const double cmax,
     break;
 
   case B1:
+  case SC:
     Zij2 = 12;
     a = sqrt(2.0);
     numscr = 2;
diff --git a/src/MEAM/meam_setup_done.cpp b/src/MEAM/meam_setup_done.cpp
index 1d7598d2c0..dd9cc39ea2 100644
--- a/src/MEAM/meam_setup_done.cpp
+++ b/src/MEAM/meam_setup_done.cpp
@@ -484,6 +484,7 @@ double MEAM::phi_meam(double r, int a, int b)
   } else if (this->lattce_meam[a][b] == CH4) {
     phi_m = (5 * Eu - F1 - 4*F2)/4;
 
+
   } else if (this->lattce_meam[a][b] == ZIG) {
       if (a==b) {
         phi_m = (2 * Eu - F1 - F2) / Z12;
@@ -615,6 +616,7 @@ void MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av
     case LIN:
     case ZIG:
     case TRI:
+    case SC:
       //     all neighbors are of the opposite type
       *t11av = t12;
       *t21av = t22;
@@ -698,6 +700,7 @@ void MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, dou
       *rho02 = 8.0 * rhoa01;
       break;
     case B1:
+    case SC:
       *rho01 = 6.0 * rhoa02;
       *rho02 = 6.0 * rhoa01;
       break;
diff --git a/src/MEAM/meam_setup_global.cpp b/src/MEAM/meam_setup_global.cpp
index a474e579c2..28dcd73ce4 100644
--- a/src/MEAM/meam_setup_global.cpp
+++ b/src/MEAM/meam_setup_global.cpp
@@ -76,6 +76,7 @@ MEAM::meam_setup_global(int nelt, lattice_t* lat, int* ielement, double* /*atwt*
       case LIN:
       case ZIG:
       case TRI:
+      case SC:
         this->re_meam[i][i] = tmplat[i];
         break;
       case DIA:
diff --git a/src/MEAM/pair_meam.cpp b/src/MEAM/pair_meam.cpp
index 6cbe5c69b9..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>
 
@@ -252,11 +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);
   }
@@ -383,7 +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/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
new file mode 100644
index 0000000000..c2f27a0584
--- /dev/null
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -0,0 +1,397 @@
+/* ----------------------------------------------------------------------
+   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: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
+#include "angle_mesocnt.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using MathConst::DEG2RAD;
+using MathConst::MY_2PI;
+using MathConst::MY_PI;
+using MathConst::RAD2DEG;
+
+static constexpr double SMALL = 0.001;
+static constexpr double A_CC = 1.421;
+
+/* ---------------------------------------------------------------------- */
+
+AngleMesoCNT::AngleMesoCNT(LAMMPS *_lmp) : Angle(_lmp)
+{
+  buckling = nullptr;
+  kh = nullptr;
+  kb = nullptr;
+  thetab = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+AngleMesoCNT::~AngleMesoCNT()
+{
+  if (allocated && !copymode) {
+    memory->destroy(setflag);
+    memory->destroy(buckling);
+    memory->destroy(kh);
+    memory->destroy(kb);
+    memory->destroy(thetab);
+    memory->destroy(theta0);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleMesoCNT::compute(int eflag, int vflag)
+{
+  int i1, i2, i3, n, type;
+  double delx1, dely1, delz1, delx2, dely2, delz2;
+  double eangle, f1[3], f3[3];
+  double dtheta, tk;
+  double rsq1, rsq2, r1, r2, c, s, a, a11, a12, a22;
+
+  eangle = 0.0;
+  ev_init(eflag, vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **anglelist = neighbor->anglelist;
+  int nanglelist = neighbor->nanglelist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  int flag, cols;
+  int index = atom->find_custom("buckled", flag, cols);
+  int *buckled = atom->ivector[index];
+
+  for (n = 0; n < nanglelist; n++) {
+    i1 = anglelist[n][0];
+    i2 = anglelist[n][1];
+    i3 = anglelist[n][2];
+    type = anglelist[n][3];
+
+    // 1st bond
+
+    delx1 = x[i1][0] - x[i2][0];
+    dely1 = x[i1][1] - x[i2][1];
+    delz1 = x[i1][2] - x[i2][2];
+
+    rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1;
+    r1 = sqrt(rsq1);
+
+    // 2nd bond
+
+    delx2 = x[i3][0] - x[i2][0];
+    dely2 = x[i3][1] - x[i2][1];
+    delz2 = x[i3][2] - x[i2][2];
+
+    rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2;
+    r2 = sqrt(rsq2);
+
+    // angle (cos and sin)
+
+    c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2;
+    c /= r1 * r2;
+
+    if (c > 1.0) c = 1.0;
+    if (c < -1.0) c = -1.0;
+
+    s = sqrt(1.0 - c * c);
+    if (s < SMALL) s = SMALL;
+    s = 1.0 / s;
+
+    // force & energy
+
+    dtheta = acos(c) - theta0[type];
+
+    // harmonic bending
+    if (!buckling[type] || fabs(dtheta) < thetab[type]) {
+      tk = kh[type] * dtheta;
+      if (eflag) eangle = tk * dtheta;
+      a = -2.0 * tk * s;
+
+      buckled[i2] = 0;
+    }
+    // bending buckling
+    else {
+      if (eflag)
+        eangle = kb[type] * fabs(dtheta) + thetab[type] * (kh[type] * thetab[type] - kb[type]);
+      a = kb[type] * s;
+
+      buckled[i2] = 1;
+    }
+    a11 = a * c / rsq1;
+    a12 = -a / (r1 * r2);
+    a22 = a * c / rsq2;
+
+    f1[0] = a11 * delx1 + a12 * delx2;
+    f1[1] = a11 * dely1 + a12 * dely2;
+    f1[2] = a11 * delz1 + a12 * delz2;
+    f3[0] = a22 * delx2 + a12 * delx1;
+    f3[1] = a22 * dely2 + a12 * dely1;
+    f3[2] = a22 * delz2 + a12 * delz1;
+
+    // apply force to each of 3 atoms
+
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += f1[0];
+      f[i1][1] += f1[1];
+      f[i1][2] += f1[2];
+    }
+
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] -= f1[0] + f3[0];
+      f[i2][1] -= f1[1] + f3[1];
+      f[i2][2] -= f1[2] + f3[2];
+    }
+
+    if (newton_bond || i3 < nlocal) {
+      f[i3][0] += f3[0];
+      f[i3][1] += f3[1];
+      f[i3][2] += f3[2];
+    }
+
+    if (evflag)
+      ev_tally(i1, i2, i3, nlocal, newton_bond, eangle, f1, f3, delx1, dely1, delz1, delx2, dely2,
+               delz2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleMesoCNT::allocate()
+{
+  allocated = 1;
+  const int np1 = atom->nangletypes + 1;
+
+  memory->create(buckling, np1, "angle:buckling");
+  memory->create(kh, np1, "angle:kh");
+  memory->create(kb, np1, "angle:kb");
+  memory->create(thetab, np1, "angle:thetab");
+  memory->create(theta0, np1, "angle:theta0");
+
+  memory->create(setflag, np1, "angle:setflag");
+  for (int i = 1; i < np1; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void AngleMesoCNT::coeff(int narg, char **arg)
+{
+  if (narg < 1) utils::missing_cmd_args(FLERR, "angle_coeff", error);
+
+  int buckling_one;
+  if (strcmp(arg[1], "buckling") == 0)
+    buckling_one = 1;
+  else if (strcmp(arg[1], "harmonic") == 0)
+    buckling_one = 0;
+  else
+    error->all(FLERR,
+               "Unknown first argument {} for angle coefficients, must be 'buckling' or 'harmonic'",
+               arg[1]);
+
+  // units, eV to energy unit conversion
+
+  double ang = force->angstrom;
+  double eunit;
+  if (strcmp(update->unit_style, "real") == 0)
+    eunit = 23.06054966;
+  else if (strcmp(update->unit_style, "metal") == 0)
+    eunit = 1.0;
+  else if (strcmp(update->unit_style, "si") == 0)
+    eunit = 1.6021765e-19;
+  else if (strcmp(update->unit_style, "cgs") == 0)
+    eunit = 1.6021765e-12;
+  else if (strcmp(update->unit_style, "electron") == 0)
+    eunit = 3.674932248e-2;
+  else if (strcmp(update->unit_style, "micro") == 0)
+    eunit = 1.6021765e-4;
+  else if (strcmp(update->unit_style, "nano") == 0)
+    eunit = 1.6021765e2;
+  else
+    error->all(FLERR, "Angle style mesocnt does not support {} units", update->unit_style);
+
+  // set parameters
+
+  double kh_one, kb_one, thetab_one;
+  if (strcmp(arg[2], "custom") == 0) {
+    if (buckling_one) {
+      if (narg != 6) error->all(FLERR, "Incorrect number of args for 'custom' angle coefficients");
+      kb_one = utils::numeric(FLERR, arg[4], false, lmp);
+      thetab_one = utils::numeric(FLERR, arg[5], false, lmp);
+    } else if (narg != 4)
+      error->all(FLERR, "Incorrect number of args for 'custom' angle coefficients");
+
+    kh_one = utils::numeric(FLERR, arg[3], false, lmp);
+  } else if (strcmp(arg[2], "C") == 0) {
+    if (narg != 6)
+      error->all(FLERR, "Incorrect number of args for 'C' preset in angle coefficients");
+    int n = utils::inumeric(FLERR, arg[3], false, lmp);
+    int m = utils::inumeric(FLERR, arg[4], false, lmp);
+    double l = utils::numeric(FLERR, arg[5], false, lmp);
+
+    double r_ang = sqrt(3.0 * (n * n + n * m + m * m)) * A_CC / MY_2PI;
+
+    // empirical parameters
+
+    double k = 63.80 * pow(r_ang, 2.93) * eunit * ang;
+    kh_one = 0.5 * k / l;
+
+    if (buckling_one) {
+      kb_one = 0.7 * k / (275.0 * ang);
+      thetab_one = 180.0 / MY_PI * atan(l / (275.0 * ang));
+    }
+  } else
+    error->all(FLERR, "Unknown {} preset in angle coefficients", arg[2]);
+
+  // set safe default values for buckling parameters if buckling is disabled
+
+  if (!buckling_one) {
+    kb_one = 0.0;
+    thetab_one = 180.0;
+  }
+
+  if (!allocated) allocate();
+
+  int ilo, ihi;
+  utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error);
+
+  // convert thetab from degrees to radians
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    buckling[i] = buckling_one;
+    kh[i] = kh_one;
+    kb[i] = kb_one;
+    thetab[i] = DEG2RAD * thetab_one;
+    theta0[i] = DEG2RAD * 180.0;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR, "Invalid angle type {}", arg[0]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleMesoCNT::init_style()
+{
+  std::string id_fix = "angle_mesocnt_buckled";
+  if (!modify->get_fix_by_id(id_fix))
+    modify->add_fix(id_fix + " all property/atom i_buckled ghost yes");
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleMesoCNT::equilibrium_angle(int /*i*/)
+{
+  return 180.0;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void AngleMesoCNT::write_restart(FILE *fp)
+{
+  fwrite(&buckling[1], sizeof(int), atom->nangletypes, fp);
+  fwrite(&kh[1], sizeof(double), atom->nangletypes, fp);
+  fwrite(&kb[1], sizeof(double), atom->nangletypes, fp);
+  fwrite(&thetab[1], sizeof(double), atom->nangletypes, fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void AngleMesoCNT::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    utils::sfread(FLERR, &buckling[1], sizeof(int), atom->nangletypes, fp, nullptr, error);
+    utils::sfread(FLERR, &kh[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
+    utils::sfread(FLERR, &kb[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
+    utils::sfread(FLERR, &thetab[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
+  }
+  MPI_Bcast(&buckling[1], atom->nangletypes, MPI_INT, 0, world);
+  MPI_Bcast(&kh[1], atom->nangletypes, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&kb[1], atom->nangletypes, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&thetab[1], atom->nangletypes, MPI_DOUBLE, 0, world);
+
+  for (int i = 1; i <= atom->nangletypes; i++) {
+    theta0[i] = 180.0;
+    setflag[i] = 1;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleMesoCNT::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp, "%d %d %g %g %g\n", i, buckling[i], kh[i], kb[i], RAD2DEG * thetab[i]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleMesoCNT::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 dtheta = acos(c) - theta0[type];
+
+  // harmonic bending
+  if (!buckling[type] || dtheta < thetab[type]) {
+    double tk = kh[type] * dtheta;
+    return tk * dtheta;
+  }
+  // bending buckling
+  else
+    return kb[type] * dtheta + thetab[type] * (kh[type] * thetab[type] - kb[type]);
+}
diff --git a/src/MESONT/angle_mesocnt.h b/src/MESONT/angle_mesocnt.h
new file mode 100644
index 0000000000..06e15c730d
--- /dev/null
+++ b/src/MESONT/angle_mesocnt.h
@@ -0,0 +1,55 @@
+/* ----------------------------------------------------------------------
+   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: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+// clang-format off
+AngleStyle(mesocnt, AngleMesoCNT);
+// clang-format on
+#else
+
+#ifndef LMP_ANGLE_MESOCNT_H
+#define LMP_ANGLE_MESOCNT_H
+
+#include "angle.h"
+
+namespace LAMMPS_NS {
+
+class AngleMesoCNT : public Angle {
+ public:
+  AngleMesoCNT(class LAMMPS *);
+  ~AngleMesoCNT() 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 *buckling;
+  double *kh, *kb, *thetab, *theta0;
+
+  virtual void allocate();
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/MESONT/bond_mesocnt.cpp b/src/MESONT/bond_mesocnt.cpp
new file mode 100644
index 0000000000..b0b5f67234
--- /dev/null
+++ b/src/MESONT/bond_mesocnt.cpp
@@ -0,0 +1,118 @@
+/* ----------------------------------------------------------------------
+   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: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
+#include "bond_mesocnt.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using MathConst::MY_2PI;
+
+static constexpr double A_CC = 1.421;
+
+/* ---------------------------------------------------------------------- */
+
+BondMesoCNT::BondMesoCNT(LAMMPS *_lmp) : BondHarmonic(_lmp)
+{
+  born_matrix_enable = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+BondMesoCNT::~BondMesoCNT()
+{
+  if (allocated && !copymode) {
+    memory->destroy(setflag);
+    memory->destroy(k);
+    memory->destroy(r0);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void BondMesoCNT::coeff(int narg, char **arg)
+{
+  if (narg < 1) utils::missing_cmd_args(FLERR, "bond_coeff", error);
+
+  // units, eV to energy unit conversion
+
+  double ang = force->angstrom;
+  double eunit;
+  if (strcmp(update->unit_style, "real") == 0)
+    eunit = 23.06054966;
+  else if (strcmp(update->unit_style, "metal") == 0)
+    eunit = 1.0;
+  else if (strcmp(update->unit_style, "si") == 0)
+    eunit = 1.6021765e-19;
+  else if (strcmp(update->unit_style, "cgs") == 0)
+    eunit = 1.6021765e-12;
+  else if (strcmp(update->unit_style, "electron") == 0)
+    eunit = 3.674932248e-2;
+  else if (strcmp(update->unit_style, "micro") == 0)
+    eunit = 1.6021765e-4;
+  else if (strcmp(update->unit_style, "nano") == 0)
+    eunit = 1.6021765e2;
+  else
+    error->all(FLERR, "Bond style mesocnt does not support {} units", update->unit_style);
+
+  // set parameters
+
+  double k_one, r0_one;
+  if (strcmp(arg[1], "custom") == 0) {
+    if (narg != 4) error->all(FLERR, "Incorrect number of args for 'custom' bond coefficients");
+    k_one = utils::numeric(FLERR, arg[2], false, lmp);
+    r0_one = utils::numeric(FLERR, arg[3], false, lmp);
+  } else if (strcmp(arg[1], "C") == 0) {
+    if (narg != 5)
+      error->all(FLERR, "Incorrect number of args for 'C' preset in bond coefficients");
+    int n = utils::inumeric(FLERR, arg[2], false, lmp);
+    int m = utils::inumeric(FLERR, arg[3], false, lmp);
+    r0_one = utils::numeric(FLERR, arg[4], false, lmp);
+
+    double r_ang = sqrt(3.0 * (n * n + n * m + m * m)) * A_CC / MY_2PI;
+    k_one = 0.5 * (86.64 + 100.56 * r_ang) * eunit / (ang * r0_one);
+  } else
+    error->all(FLERR, "Unknown {} preset in bond coefficients", arg[1]);
+
+  if (!allocated) allocate();
+
+  int ilo, ihi;
+  utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    k[i] = k_one;
+    r0[i] = r0_one;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR, "Invalid bond type {}", arg[0]);
+}
diff --git a/src/MESONT/bond_mesocnt.h b/src/MESONT/bond_mesocnt.h
new file mode 100644
index 0000000000..7a4ae81128
--- /dev/null
+++ b/src/MESONT/bond_mesocnt.h
@@ -0,0 +1,42 @@
+/* -*- 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: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
+#ifdef BOND_CLASS
+// clang-format off
+BondStyle(mesocnt, BondMesoCNT);
+// clang-format on
+#else
+
+#ifndef LMP_BOND_MESOCNT_H
+#define LMP_BOND_MESOCNT_H
+
+#include "bond_harmonic.h"
+
+namespace LAMMPS_NS {
+
+class BondMesoCNT : public BondHarmonic {
+ public:
+  BondMesoCNT(class LAMMPS *);
+  ~BondMesoCNT() override;
+  void coeff(int, char **) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 11391e71bb..39427db5a4 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -20,6 +20,7 @@
 
 #include "atom.h"
 #include "comm.h"
+#include "domain.h"
 #include "error.h"
 #include "force.h"
 #include "math_const.h"
@@ -30,18 +31,29 @@
 #include "potential_file_reader.h"
 #include "update.h"
 
+#include <algorithm>
 #include <cmath>
 #include <cstring>
+#include <string>
+#include <unordered_map>
+#include <vector>
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace MathExtra;
+using MathConst::MY_2PI;
+using MathConst::MY_PI;
 
 #define MAXLINE 1024
-#define SELF_CUTOFF 20
+#define SELF_CUTOFF 3
 #define SMALL 1.0e-6
-#define SWITCH 1.0e-6
-#define QUADRATURE 100
+#define SWITCH 1.0e-4
+#define RHOMIN 10.0
+
+#define QUAD_FINF 129
+#define QUAD_FSEMI 10
+
+#define BISECTION_STEPS 1000000
+#define BISECTION_EPS 1.0e-15
 
 /* ---------------------------------------------------------------------- */
 
@@ -56,6 +68,8 @@ PairMesoCNT::PairMesoCNT(LAMMPS *lmp) : Pair(lmp)
   no_virial_fdotr_compute = 0;
   writedata = 0;
   ghostneigh = 0;
+
+  comm_forward = 3;
 }
 
 /* ----------------------------------------------------------------------
@@ -68,6 +82,8 @@ PairMesoCNT::~PairMesoCNT()
     memory->destroy(cutsq);
     memory->destroy(setflag);
 
+    memory->destroy(end_types);
+
     memory->destroy(uinf_coeff);
     memory->destroy(gamma_coeff);
     memory->destroy(phi_coeff);
@@ -78,6 +94,9 @@ PairMesoCNT::~PairMesoCNT()
     memory->destroy(endlist);
     memory->destroy(chainlist);
 
+    memory->destroy(selfid);
+    memory->destroy(selfpos);
+
     memory->destroy(w);
     memory->destroy(wnode);
     memory->destroy(dq_w);
@@ -89,6 +108,11 @@ PairMesoCNT::~PairMesoCNT()
     memory->destroy(flocal);
     memory->destroy(fglobal);
     memory->destroy(basis);
+
+    memory->destroy(gl_nodes_finf);
+    memory->destroy(gl_nodes_fsemi);
+    memory->destroy(gl_weights_finf);
+    memory->destroy(gl_weights_fsemi);
   }
 }
 
@@ -96,6 +120,8 @@ PairMesoCNT::~PairMesoCNT()
 
 void PairMesoCNT::compute(int eflag, int vflag)
 {
+  ev_init(eflag, vflag);
+
   int i, j, k, i1, i2, j1, j2;
   int endflag, endindex;
   int clen, numchain;
@@ -104,8 +130,8 @@ void PairMesoCNT::compute(int eflag, int vflag)
   double fend, lp, scale, sumw, sumw_inv;
   double evdwl, evdwl_chain;
   double *r1, *r2, *q1, *q2, *qe;
-  double ftotal[3], ftorque[3], torque[3], delr1[3], delr2[3];
-  double t1[3], t2[3];
+  double ftotal[3], ftorque[3], torque[3], delr1[3], delr2[3], delqe[3];
+  double t1[3], t2[3], t3[3];
   double dr1_sumw[3], dr2_sumw[3];
   double dr1_w[3], dr2_w[3], dq1_w[3], dq2_w[3];
   double fgrad_r1_p1[3], fgrad_r1_p2[3], fgrad_r2_p1[3], fgrad_r2_p2[3];
@@ -116,16 +142,23 @@ void PairMesoCNT::compute(int eflag, int vflag)
   double temp[3][3];
 
   evdwl = 0.0;
-  ev_init(eflag, vflag);
 
   double **x = atom->x;
   double **f = atom->f;
   int **bondlist = neighbor->bondlist;
   int nbondlist = neighbor->nbondlist;
 
+  int flag, cols;
+  int buckled_index = atom->find_custom("buckled", flag, cols);
+
   // update bond neighbor list when necessary
 
-  if (update->ntimestep == neighbor->lastcall) bond_neigh();
+  if (update->ntimestep == neighbor->lastcall) {
+    if (neigh_flag)
+      bond_neigh_topo();
+    else
+      bond_neigh_id();
+  }
 
   // iterate over all bonds
 
@@ -147,232 +180,480 @@ void PairMesoCNT::compute(int eflag, int vflag)
       clen = nchain[j];
       if (clen < 2) continue;
 
-      // assign end position
+      // check if segment-segment interactions are necessary
 
       endflag = end[j];
-      if (endflag == 1) {
-        endindex = chain[j][0];
-        qe = x[endindex];
-      } else if (endflag == 2) {
-        endindex = chain[j][clen - 1];
-        qe = x[endindex];
+      int buckled = 0;
+      if (buckled_index != -1) {
+        for (k = 0; k < clen; k++) {
+          if (atom->ivector[buckled_index][chain[j][k]]) {
+            buckled = 1;
+            break;
+          }
+        }
       }
 
-      // compute substitute straight (semi-)infinite CNT
+      if (segment_flag || buckled || j == selfid[i] || endflag == 3) {
+        for (k = 0; k < clen - 1; k++) {
 
-      zero3(p1);
-      zero3(p2);
-      zero3(dr1_sumw);
-      zero3(dr2_sumw);
-      zeromat3(q1_dr1_w);
-      zeromat3(q2_dr1_w);
-      zeromat3(q1_dr2_w);
-      zeromat3(q2_dr2_w);
-      for (k = 0; k < clen; k++) {
-        wnode[k] = 0.0;
-        zero3(dq_w[k]);
-        zeromat3(q1_dq_w[k]);
-        zeromat3(q2_dq_w[k]);
-      }
-      sumw = 0.0;
+          // segment-segment interaction
 
-      for (k = 0; k < clen - 1; k++) {
-        j1 = chain[j][k];
-        j2 = chain[j][k + 1];
-        j1 &= NEIGHMASK;
-        j2 &= NEIGHMASK;
-        q1 = x[j1];
-        q2 = x[j2];
+          // exclude SELF_CUTOFF neighbors in self-chain
 
-        weight(r1, r2, q1, q2, w[k], dr1_w, dr2_w, dq1_w, dq2_w);
+          if (j == selfid[i]) {
+            int min11 = abs(k - selfpos[i][0]);
+            int min12 = abs(k - selfpos[i][1]);
+            int min21 = abs(k + 1 - selfpos[i][0]);
+            int min22 = abs(k + 1 - selfpos[i][1]);
+            int min = min11;
+            if (min12 < min) min = min12;
+            if (min21 < min) min = min21;
+            if (min22 < min) min = min22;
 
-        if (w[k] == 0.0) {
-          if (endflag == 1 && k == 0)
-            endflag = 0;
-          else if (endflag == 2 && k == clen - 2)
-            endflag = 0;
-          continue;
+            if (min < SELF_CUTOFF) continue;
+          }
+
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          q1 = x[j1];
+          q2 = x[j2];
+
+          geometry(r1, r2, q1, q2, q1, p, m, param, basis);
+          if (param[0] > cutoff) continue;
+
+          double calpha = cos(param[1]);
+          double salpha = sin(param[1]);
+          double hsq = param[0] * param[0];
+
+          double ceta = calpha * param[4];
+          double seta = salpha * param[4];
+          double dsq1 = hsq + seta * seta;
+          if (ceta < param[2]) {
+            double dceta = ceta - param[2];
+            dsq1 += dceta * dceta;
+          } else if (ceta > param[3]) {
+            double dceta = ceta - param[3];
+            dsq1 += dceta * dceta;
+          }
+
+          ceta = calpha * param[5];
+          seta = salpha * param[5];
+
+          double dsq2 = hsq + seta * seta;
+          if (ceta < param[2]) {
+            double dceta = ceta - param[2];
+            dsq2 += dceta * dceta;
+          } else if (ceta > param[3]) {
+            double dceta = ceta - param[3];
+            dsq2 += dceta * dceta;
+          }
+
+          if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
+
+          int jj1, jj2;
+
+          if (dsq1 < dsq2) {
+            jj1 = j1;
+            jj2 = j2;
+          } else {
+            if (param[1] > MY_PI)
+              param[1] -= MY_PI;
+            else
+              param[1] += MY_PI;
+
+            double temp = -param[5];
+            param[5] = -param[4];
+            param[4] = temp;
+            param[6] = temp;
+
+            negate3(m);
+
+            jj1 = j2;
+            jj2 = j1;
+          }
+
+          // first force contribution
+
+          fsemi(param, evdwl, fend, flocal);
+
+          if (evdwl == 0.0) continue;
+
+          // transform to global coordinate system
+
+          matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+          matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+
+          // forces acting on segment 2
+
+          add3(fglobal[0], fglobal[1], ftotal);
+          scaleadd3(fend, m, ftotal, ftotal);
+          scale3(-0.5, ftotal);
+
+          sub3(r1, p, delr1);
+          sub3(r2, p, delr2);
+          cross3(delr1, fglobal[0], t1);
+          cross3(delr2, fglobal[1], t2);
+          add3(t1, t2, torque);
+
+          cross3(torque, m, ftorque);
+          lp = param[5] - param[4];
+          scale3(1.0 / lp, ftorque);
+
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+
+          // add forces to nodes
+
+          scaleadd3(0.5, fglobal[0], f[i1], f[i1]);
+          scaleadd3(0.5, fglobal[1], f[i2], f[i2]);
+          scaleadd3(0.5, fglobal[2], f[jj1], f[jj1]);
+          scaleadd3(0.5, fglobal[3], f[jj2], f[jj2]);
+          scaleadd3(0.5 * fend, m, f[jj1], f[jj1]);
+
+          // add energy
+
+          if (eflag_either) {
+            evdwl = 0.5 * evdwl;
+            double evdwl_atom = 0.25 * evdwl;
+            if (eflag_global) eng_vdwl += evdwl;
+            if (eflag_atom) {
+              eatom[i1] += evdwl_atom;
+              eatom[i2] += evdwl_atom;
+              eatom[jj1] += evdwl_atom;
+              eatom[jj2] += evdwl_atom;
+            }
+          }
+
+          // second force contribution
+
+          param[6] += lp;
+
+          fsemi(param, evdwl, fend, flocal);
+
+          if (evdwl == 0.0) continue;
+
+          // transform to global coordinate system
+
+          matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+          matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+
+          // forces acting on segment 2
+
+          add3(fglobal[0], fglobal[1], ftotal);
+          scaleadd3(fend, m, ftotal, ftotal);
+          scale3(-0.5, ftotal);
+
+          scaleadd3(lp, m, p, p);
+
+          sub3(r1, p, delr1);
+          sub3(r2, p, delr2);
+          cross3(delr1, fglobal[0], t1);
+          cross3(delr2, fglobal[1], t2);
+          add3(t1, t2, torque);
+
+          cross3(torque, m, ftorque);
+          scale3(1.0 / lp, ftorque);
+
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+
+          // add forces to nodes
+
+          scaleadd3(-0.5, fglobal[0], f[i1], f[i1]);
+          scaleadd3(-0.5, fglobal[1], f[i2], f[i2]);
+          scaleadd3(-0.5, fglobal[2], f[jj2], f[jj2]);
+          scaleadd3(0.5, fglobal[3], f[jj1], f[jj1]);
+          sub3(f[jj2], fglobal[3], f[jj2]);
+          scaleadd3(-0.5 * fend, m, f[jj2], f[jj2]);
+
+          // add energy
+
+          if (eflag_either) {
+            evdwl = -0.5 * evdwl;
+            double evdwl_atom = 0.25 * evdwl;
+            if (eflag_global) eng_vdwl += evdwl;
+            if (eflag_atom) {
+              eatom[i1] += evdwl_atom;
+              eatom[i2] += evdwl_atom;
+              eatom[jj1] += evdwl_atom;
+              eatom[jj2] += evdwl_atom;
+            }
+          }
+        }
+      } else {
+
+        // segment-chain interaction
+
+        // assign end position
+
+        if (endflag == 1) {
+          endindex = chain[j][0];
+          qe = x[endindex];
+        } else if (endflag == 2) {
+          endindex = chain[j][clen - 1];
+          qe = x[endindex];
         }
 
-        sumw += w[k];
-        wnode[k] += w[k];
-        wnode[k + 1] += w[k];
+        // compute substitute straight (semi-)infinite CNT
 
-        scaleadd3(w[k], q1, p1, p1);
-        scaleadd3(w[k], q2, p2, p2);
+        zero3(p1);
+        zero3(p2);
+        zero3(dr1_sumw);
+        zero3(dr2_sumw);
+        zeromat3(q1_dr1_w);
+        zeromat3(q2_dr1_w);
+        zeromat3(q1_dr2_w);
+        zeromat3(q2_dr2_w);
+        for (k = 0; k < clen; k++) {
+          wnode[k] = 0.0;
+          zero3(dq_w[k]);
+          zeromat3(q1_dq_w[k]);
+          zeromat3(q2_dq_w[k]);
+        }
+        sumw = 0.0;
 
-        // weight gradient terms
+        for (k = 0; k < clen - 1; k++) {
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          q1 = x[j1];
+          q2 = x[j2];
 
-        add3(dr1_w, dr1_sumw, dr1_sumw);
-        add3(dr2_w, dr2_sumw, dr2_sumw);
+          weight(r1, r2, q1, q2, w[k], dr1_w, dr2_w, dq1_w, dq2_w);
 
-        outer3(q1, dr1_w, temp);
-        plus3(temp, q1_dr1_w, q1_dr1_w);
-        outer3(q2, dr1_w, temp);
-        plus3(temp, q2_dr1_w, q2_dr1_w);
-        outer3(q1, dr2_w, temp);
-        plus3(temp, q1_dr2_w, q1_dr2_w);
-        outer3(q2, dr2_w, temp);
-        plus3(temp, q2_dr2_w, q2_dr2_w);
+          if (w[k] == 0.0) {
+            if (endflag == 1 && k == 0)
+              endflag = 0;
+            else if (endflag == 2 && k == clen - 2)
+              endflag = 0;
+            continue;
+          }
 
-        add3(dq1_w, dq_w[k], dq_w[k]);
-        add3(dq2_w, dq_w[k + 1], dq_w[k + 1]);
+          sumw += w[k];
+          wnode[k] += w[k];
+          wnode[k + 1] += w[k];
 
-        outer3(q1, dq1_w, temp);
-        plus3(temp, q1_dq_w[k], q1_dq_w[k]);
-        outer3(q1, dq2_w, temp);
-        plus3(temp, q1_dq_w[k + 1], q1_dq_w[k + 1]);
-        outer3(q2, dq1_w, temp);
-        plus3(temp, q2_dq_w[k], q2_dq_w[k]);
-        outer3(q2, dq2_w, temp);
-        plus3(temp, q2_dq_w[k + 1], q2_dq_w[k + 1]);
-      }
+          scaleadd3(w[k], q1, p1, p1);
+          scaleadd3(w[k], q2, p2, p2);
 
-      if (sumw == 0.0) continue;
+          // weight gradient terms
 
-      sumw_inv = 1.0 / sumw;
-      scale3(sumw_inv, p1);
-      scale3(sumw_inv, p2);
+          add3(dr1_w, dr1_sumw, dr1_sumw);
+          add3(dr2_w, dr2_sumw, dr2_sumw);
 
-      // compute geometry and forces
+          outer3(q1, dr1_w, temp);
+          plus3(temp, q1_dr1_w, q1_dr1_w);
+          outer3(q2, dr1_w, temp);
+          plus3(temp, q2_dr1_w, q2_dr1_w);
+          outer3(q1, dr2_w, temp);
+          plus3(temp, q1_dr2_w, q1_dr2_w);
+          outer3(q2, dr2_w, temp);
+          plus3(temp, q2_dr2_w, q2_dr2_w);
 
-      // infinite CNT case
+          add3(dq1_w, dq_w[k], dq_w[k]);
+          add3(dq2_w, dq_w[k + 1], dq_w[k + 1]);
 
-      if (endflag == 0) {
-        geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
-        if (param[0] > cutoff) continue;
-        finf(param, evdwl, flocal);
+          outer3(q1, dq1_w, temp);
+          plus3(temp, q1_dq_w[k], q1_dq_w[k]);
+          outer3(q1, dq2_w, temp);
+          plus3(temp, q1_dq_w[k + 1], q1_dq_w[k + 1]);
+          outer3(q2, dq1_w, temp);
+          plus3(temp, q2_dq_w[k], q2_dq_w[k]);
+          outer3(q2, dq2_w, temp);
+          plus3(temp, q2_dq_w[k + 1], q2_dq_w[k + 1]);
+        }
 
-        // semi-infinite CNT case with end at start of chain
+        if (sumw == 0.0) continue;
 
-      } else if (endflag == 1) {
-        geometry(r1, r2, p1, p2, qe, p, m, param, basis);
-        if (param[0] > cutoff) continue;
-        fsemi(param, evdwl, fend, flocal);
+        sumw_inv = 1.0 / sumw;
+        scale3(sumw_inv, p1);
+        scale3(sumw_inv, p2);
 
-        // semi-infinite CNT case with end at end of chain
+        // compute geometry and forces
 
-      } else {
-        geometry(r1, r2, p2, p1, qe, p, m, param, basis);
-        if (param[0] > cutoff) continue;
-        fsemi(param, evdwl, fend, flocal);
-      }
+        if (endflag == 0) {
 
-      evdwl *= 0.5;
+          // infinite CNT case
 
-      // transform to global coordinate system
+          geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
 
-      matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
-      matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+          if (param[0] > cutoff) continue;
+          if (!(param[2] < 0 && param[3] > 0)) {
+            double salpha = sin(param[1]);
+            double sxi1 = salpha * param[2];
+            double sxi2 = salpha * param[3];
+            double hsq = param[0] * param[0];
+            if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq) continue;
+          }
 
-      // forces acting on approximate chain
+          finf(param, evdwl, flocal);
 
-      add3(fglobal[0], fglobal[1], ftotal);
-      if (endflag) scaleadd3(fend, m, ftotal, ftotal);
-      scale3(-0.5, ftotal);
+        } else {
 
-      sub3(r1, p, delr1);
-      sub3(r2, p, delr2);
-      cross3(delr1, fglobal[0], t1);
-      cross3(delr2, fglobal[1], t2);
-      add3(t1, t2, torque);
+          // semi-infinite CNT case
+          // endflag == 1: CNT end at start of chain
+          // endflag == 2: CNT end at end of chain
 
-      cross3(torque, m, ftorque);
-      lp = param[5] - param[4];
-      scale3(1.0 / lp, ftorque);
+          if (endflag == 1)
+            geometry(r1, r2, p1, p2, qe, p, m, param, basis);
+          else
+            geometry(r1, r2, p2, p1, qe, p, m, param, basis);
 
-      if (endflag == 2) {
-        add3(ftotal, ftorque, fglobal[3]);
-        sub3(ftotal, ftorque, fglobal[2]);
-      } else {
-        add3(ftotal, ftorque, fglobal[2]);
-        sub3(ftotal, ftorque, fglobal[3]);
-      }
+          if (param[0] > cutoff) continue;
+          if (!(param[2] < 0 && param[3] > 0)) {
+            double hsq = param[0] * param[0];
+            double calpha = cos(param[1]);
+            double etamin = calpha * param[2];
+            double dsq1;
+            if (etamin < param[6]) {
+              dsq1 = hsq + pow(sin(param[1]) * param[6], 2);
+              dsq1 += pow(param[2] - calpha * param[6], 2);
+            } else
+              dsq1 = hsq + pow(sin(param[1]) * param[2], 2);
 
-      scale3(0.5, fglobal[0]);
-      scale3(0.5, fglobal[1]);
-      scale3(0.5, fglobal[2]);
-      scale3(0.5, fglobal[3]);
+            etamin = calpha * param[3];
+            double dsq2;
+            if (etamin < param[6]) {
+              dsq2 = hsq + pow(sin(param[1]) * param[6], 2);
+              dsq2 += pow(param[3] - calpha * param[6], 2);
+            } else
+              dsq2 = hsq + pow(sin(param[1]) * param[3], 2);
 
-      // weight gradient terms acting on current segment
+            if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
+          }
 
-      outer3(p1, dr1_sumw, temp);
-      minus3(q1_dr1_w, temp, dr1_p1);
-      outer3(p2, dr1_sumw, temp);
-      minus3(q2_dr1_w, temp, dr1_p2);
-      outer3(p1, dr2_sumw, temp);
-      minus3(q1_dr2_w, temp, dr2_p1);
-      outer3(p2, dr2_sumw, temp);
-      minus3(q2_dr2_w, temp, dr2_p2);
+          fsemi(param, evdwl, fend, flocal);
+        }
 
-      transpose_matvec(dr1_p1, fglobal[2], fgrad_r1_p1);
-      transpose_matvec(dr1_p2, fglobal[3], fgrad_r1_p2);
-      transpose_matvec(dr2_p1, fglobal[2], fgrad_r2_p1);
-      transpose_matvec(dr2_p2, fglobal[3], fgrad_r2_p2);
+        if (evdwl == 0.0) continue;
+        evdwl *= 0.5;
 
-      // add forces to nodes in current segment
+        // transform to global coordinate system
 
-      add3(fglobal[0], f[i1], f[i1]);
-      add3(fglobal[1], f[i2], f[i2]);
+        matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+        matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
 
-      scaleadd3(sumw_inv, fgrad_r1_p1, f[i1], f[i1]);
-      scaleadd3(sumw_inv, fgrad_r1_p2, f[i1], f[i1]);
-      scaleadd3(sumw_inv, fgrad_r2_p1, f[i2], f[i2]);
-      scaleadd3(sumw_inv, fgrad_r2_p2, f[i2], f[i2]);
+        // forces acting on approximate chain
 
-      // add forces in approximate chain
+        add3(fglobal[0], fglobal[1], ftotal);
+        if (endflag) scaleadd3(fend, m, ftotal, ftotal);
+        scale3(-0.5, ftotal);
 
-      for (k = 0; k < clen - 1; k++) {
-        if (w[k] == 0.0) continue;
-        j1 = chain[j][k];
-        j2 = chain[j][k + 1];
-        j1 &= NEIGHMASK;
-        j2 &= NEIGHMASK;
-        scale = w[k] * sumw_inv;
-        scaleadd3(scale, fglobal[2], f[j1], f[j1]);
-        scaleadd3(scale, fglobal[3], f[j2], f[j2]);
-      }
+        sub3(r1, p, delr1);
+        sub3(r2, p, delr2);
+        cross3(delr1, fglobal[0], t1);
+        cross3(delr2, fglobal[1], t2);
+        add3(t1, t2, torque);
 
-      // weight gradient terms acting on approximate chain
-      // iterate over nodes instead of segments
+        // additional torque contribution from chain end
 
-      for (k = 0; k < clen; k++) {
-        if (wnode[k] == 0.0) continue;
-        j1 = chain[j][k];
-        j1 &= NEIGHMASK;
+        if (endflag) {
+          sub3(qe, p, delqe);
+          cross3(delqe, m, t3);
+          scale3(fend, t3);
+          add3(t3, torque, torque);
+        }
 
-        outer3(p1, dq_w[k], temp);
-        minus3(q1_dq_w[k], temp, dq_p1);
-        outer3(p2, dq_w[k], temp);
-        minus3(q2_dq_w[k], temp, dq_p2);
+        cross3(torque, m, ftorque);
+        lp = param[5] - param[4];
+        scale3(1.0 / lp, ftorque);
 
-        transpose_matvec(dq_p1, fglobal[2], fgrad_q_p1);
-        transpose_matvec(dq_p2, fglobal[3], fgrad_q_p2);
+        if (endflag == 2) {
+          add3(ftotal, ftorque, fglobal[3]);
+          sub3(ftotal, ftorque, fglobal[2]);
+        } else {
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+        }
 
-        scaleadd3(sumw_inv, fgrad_q_p1, f[j1], f[j1]);
-        scaleadd3(sumw_inv, fgrad_q_p2, f[j1], f[j1]);
-      }
+        scale3(0.5, fglobal[0]);
+        scale3(0.5, fglobal[1]);
+        scale3(0.5, fglobal[2]);
+        scale3(0.5, fglobal[3]);
 
-      // force on node at CNT end
+        // weight gradient terms acting on current segment
 
-      if (endflag) scaleadd3(0.5 * fend, m, f[endindex], f[endindex]);
+        outer3(p1, dr1_sumw, temp);
+        minus3(q1_dr1_w, temp, dr1_p1);
+        outer3(p2, dr1_sumw, temp);
+        minus3(q2_dr1_w, temp, dr1_p2);
+        outer3(p1, dr2_sumw, temp);
+        minus3(q1_dr2_w, temp, dr2_p1);
+        outer3(p2, dr2_sumw, temp);
+        minus3(q2_dr2_w, temp, dr2_p2);
 
-      // compute energy
+        transpose_matvec(dr1_p1, fglobal[2], fgrad_r1_p1);
+        transpose_matvec(dr1_p2, fglobal[3], fgrad_r1_p2);
+        transpose_matvec(dr2_p1, fglobal[2], fgrad_r2_p1);
+        transpose_matvec(dr2_p2, fglobal[3], fgrad_r2_p2);
 
-      if (eflag_either) {
-        if (eflag_global) eng_vdwl += evdwl;
-        if (eflag_atom) {
-          eatom[i1] += 0.25 * evdwl;
-          eatom[i2] += 0.25 * evdwl;
-          for (k = 0; k < clen - 1; k++) {
-            if (w[k] == 0.0) continue;
-            j1 = chain[j][k];
-            j2 = chain[j][k + 1];
-            j1 &= NEIGHMASK;
-            j2 &= NEIGHMASK;
-            evdwl_chain = 0.5 * w[k] * sumw_inv * evdwl;
-            eatom[j1] += evdwl_chain;
-            eatom[j2] += evdwl_chain;
+        // add forces to nodes in current segment
+
+        add3(fglobal[0], f[i1], f[i1]);
+        add3(fglobal[1], f[i2], f[i2]);
+
+        scaleadd3(sumw_inv, fgrad_r1_p1, f[i1], f[i1]);
+        scaleadd3(sumw_inv, fgrad_r1_p2, f[i1], f[i1]);
+        scaleadd3(sumw_inv, fgrad_r2_p1, f[i2], f[i2]);
+        scaleadd3(sumw_inv, fgrad_r2_p2, f[i2], f[i2]);
+
+        // add forces in approximate chain
+
+        for (k = 0; k < clen - 1; k++) {
+          if (w[k] == 0.0) continue;
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          scale = w[k] * sumw_inv;
+          scaleadd3(scale, fglobal[2], f[j1], f[j1]);
+          scaleadd3(scale, fglobal[3], f[j2], f[j2]);
+        }
+
+        // weight gradient terms acting on approximate chain
+        // iterate over nodes instead of segments
+
+        for (k = 0; k < clen; k++) {
+          if (wnode[k] == 0.0) continue;
+          j1 = chain[j][k];
+          j1 &= NEIGHMASK;
+
+          outer3(p1, dq_w[k], temp);
+          minus3(q1_dq_w[k], temp, dq_p1);
+          outer3(p2, dq_w[k], temp);
+          minus3(q2_dq_w[k], temp, dq_p2);
+
+          transpose_matvec(dq_p1, fglobal[2], fgrad_q_p1);
+          transpose_matvec(dq_p2, fglobal[3], fgrad_q_p2);
+
+          scaleadd3(sumw_inv, fgrad_q_p1, f[j1], f[j1]);
+          scaleadd3(sumw_inv, fgrad_q_p2, f[j1], f[j1]);
+        }
+
+        // force on node at CNT end
+
+        if (endflag) scaleadd3(0.5 * fend, m, f[endindex], f[endindex]);
+
+        // compute energy
+
+        if (eflag_either) {
+          if (eflag_global) eng_vdwl += evdwl;
+          if (eflag_atom) {
+            eatom[i1] += 0.25 * evdwl;
+            eatom[i2] += 0.25 * evdwl;
+            for (k = 0; k < clen - 1; k++) {
+              if (w[k] == 0.0) continue;
+              j1 = chain[j][k];
+              j2 = chain[j][k + 1];
+              j1 &= NEIGHMASK;
+              j2 &= NEIGHMASK;
+              evdwl_chain = 0.5 * w[k] * sumw_inv * evdwl;
+              eatom[j1] += evdwl_chain;
+              eatom[j2] += evdwl_chain;
+            }
           }
         }
       }
@@ -396,6 +677,8 @@ void PairMesoCNT::allocate()
   for (int i = 1; i <= ntypes; i++)
     for (int j = i; j <= ntypes; j++) setflag[i][j] = 0;
 
+  memory->create(end_types, nend_types, "pair:end_types");
+
   memory->create(uinf_coeff, uinf_points, 4, "pair:uinf_coeff");
   memory->create(gamma_coeff, gamma_points, 4, "pair:gamma_coeff");
   memory->create(phi_coeff, phi_points, phi_points, 4, 4, "pair:phi_coeff");
@@ -406,6 +689,9 @@ void PairMesoCNT::allocate()
   memory->create(endlist, init_size, init_size, "pair:endlist");
   memory->create(chainlist, init_size, init_size, init_size, "pair:chainlist");
 
+  memory->create(selfid, init_size, "pair:selfid");
+  memory->create(selfpos, init_size, 2, "pair:selfpos");
+
   memory->create(w, init_size, "pair:w");
   memory->create(wnode, init_size, "pair:wnode");
   memory->create(dq_w, init_size, 3, "pair:dq_w");
@@ -417,15 +703,55 @@ void PairMesoCNT::allocate()
   memory->create(flocal, 2, 3, "pair:flocal");
   memory->create(fglobal, 4, 3, "pair:fglobal");
   memory->create(basis, 3, 3, "pair:basis");
+
+  memory->create(gl_nodes_finf, QUAD_FINF, "pair:gl_nodes_finf");
+  memory->create(gl_nodes_fsemi, QUAD_FSEMI, "pair:gl_nodes_fsemi");
+  memory->create(gl_weights_finf, QUAD_FINF, "pair:gl_weights_finf");
+  memory->create(gl_weights_fsemi, QUAD_FSEMI, "pair:gl_weights_fsemi");
 }
 
 /* ----------------------------------------------------------------------
    global settings
 ------------------------------------------------------------------------- */
 
-void PairMesoCNT::settings(int narg, char ** /* arg */)
+void PairMesoCNT::settings(int narg, char **arg)
 {
-  if (narg != 0) error->all(FLERR, "Illegal pair_style command");
+  if (narg < 1)
+    utils::missing_cmd_args(FLERR, "pair_coeff", error);
+  else if (narg > 3)
+    error->all(FLERR, "Too many arguments in pair_style mesocnt command");
+
+  neigh_cutoff = utils::numeric(FLERR, arg[0], false, lmp);
+
+  // segment flag (default false)
+
+  if (narg > 1) {
+    if (strcmp(arg[1], "segment") == 0)
+      segment_flag = true;
+    else if (strcmp(arg[1], "chain") == 0)
+      segment_flag = false;
+    else
+      error->all(
+          FLERR,
+          "Unknown second argument {} in pair_style mesocnt command, must be 'chain' or 'segment'",
+          arg[1]);
+  } else
+    segment_flag = false;
+
+  // neigh flag (default false)
+
+  if (narg > 2) {
+    if (strcmp(arg[2], "topology") == 0)
+      neigh_flag = true;
+    else if (strcmp(arg[2], "id") == 0)
+      neigh_flag = false;
+    else
+      error->all(
+          FLERR,
+          "Unknown third argument {} in pair_style mesocnt command, must be 'id' or 'topology'",
+          arg[2]);
+  } else
+    neigh_flag = false;
 }
 
 /* ----------------------------------------------------------------------
@@ -434,16 +760,20 @@ void PairMesoCNT::settings(int narg, char ** /* arg */)
 
 void PairMesoCNT::coeff(int narg, char **arg)
 {
-  if (narg != 3) error->all(FLERR, "Incorrect args for pair coefficients");
+  if (narg < 4) utils::missing_cmd_args(FLERR, "pair_coeff", error);
   read_file(arg[2]);
+
+  nend_types = narg - 3;
+
   if (!allocated) allocate();
 
+  // end atom types
+  for (int i = 3; i < narg; i++) end_types[i - 3] = utils::inumeric(FLERR, arg[i], false, lmp);
+
   // units, eV to energy unit conversion
   ang = force->angstrom;
   ang_inv = 1.0 / ang;
-  if (strcmp(update->unit_style, "lj") == 0)
-    error->all(FLERR, "Pair style mesocnt does not support lj units");
-  else if (strcmp(update->unit_style, "real") == 0)
+  if (strcmp(update->unit_style, "real") == 0)
     eunit = 23.06054966;
   else if (strcmp(update->unit_style, "metal") == 0)
     eunit = 1.0;
@@ -458,7 +788,7 @@ void PairMesoCNT::coeff(int narg, char **arg)
   else if (strcmp(update->unit_style, "nano") == 0)
     eunit = 1.6021765e2;
   else
-    error->all(FLERR, "Pair style mesocnt does not recognize this units style");
+    error->all(FLERR, "Pair style mesocnt does not support {} units", update->unit_style);
   funit = eunit * ang_inv;
 
   // potential variables
@@ -486,6 +816,12 @@ void PairMesoCNT::coeff(int narg, char **arg)
   memory->destroy(phi_data);
   memory->destroy(usemi_data);
 
+  // compute Gauss-Legendre quadrature nodes and weights
+  gl_init_nodes(QUAD_FINF, gl_nodes_finf);
+  gl_init_nodes(QUAD_FSEMI, gl_nodes_fsemi);
+  gl_init_weights(QUAD_FINF, gl_nodes_finf, gl_weights_finf);
+  gl_init_weights(QUAD_FSEMI, gl_nodes_fsemi, gl_weights_fsemi);
+
   int ntypes = atom->ntypes;
   for (int i = 1; i <= ntypes; i++)
     for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
@@ -499,6 +835,8 @@ void PairMesoCNT::init_style()
 {
   if (atom->tag_enable == 0) error->all(FLERR, "Pair style mesocnt requires atom IDs");
   if (force->newton_pair == 0) error->all(FLERR, "Pair style mesocnt requires newton pair on");
+  if (force->special_lj[1] == 0.0 || force->special_lj[2] == 0.0 || force->special_lj[3] == 0.0)
+    error->all(FLERR, "Pair mesocnt requires special_bond lj x y z to have non-zero x, y and z");
 
   // need a full neighbor list
 
@@ -511,21 +849,23 @@ void PairMesoCNT::init_style()
 
 double PairMesoCNT::init_one(int /* i */, int /* j */)
 {
-  return cutoff;
+  return neigh_cutoff;
 }
 
 /* ----------------------------------------------------------------------
-   update bond neighbor lists
+   update bond neighbor lists based on atom and mol IDs
 ------------------------------------------------------------------------- */
 
-void PairMesoCNT::bond_neigh()
+void PairMesoCNT::bond_neigh_id()
 {
   int nlocal = atom->nlocal;
   int **bondlist = neighbor->bondlist;
   int nbondlist = neighbor->nbondlist;
 
   int *numneigh = list->numneigh;
-  int numneigh_max = 0;
+  int *numneigh_max;
+  memory->create(numneigh_max, nbondlist, "pair:numneigh_max");
+
   for (int i = 0; i < nbondlist; i++) {
     int i1 = bondlist[i][0];
     int i2 = bondlist[i][1];
@@ -541,31 +881,25 @@ void PairMesoCNT::bond_neigh()
       numneigh2 = 0;
     else
       numneigh2 = numneigh[i2];
-
-    int numneigh_max_local = numneigh1 + numneigh2;
-    if (numneigh_max_local > numneigh_max) numneigh_max = numneigh_max_local;
+    numneigh_max[i] = numneigh1 + numneigh2 + 2;
   }
 
   // create temporary arrays for chain creation
 
   memory->create(reduced_nlist, nbondlist, "pair:reduced_nlist");
-  memory->create(reduced_neighlist, nbondlist, numneigh_max, "pair:reduced_neighlist");
+  memory->create_ragged(reduced_neighlist, nbondlist, numneigh_max, "pair:reduced_neighlist");
 
   // reduce neighbors to common list and find longest common list size
 
-  numneigh_max = 0;
   for (int i = 0; i < nbondlist; i++) {
     int i1 = bondlist[i][0];
     int i2 = bondlist[i][1];
 
-    int *reduced_neigh = reduced_neighlist[i];
-    neigh_common(i1, i2, reduced_nlist[i], reduced_neigh);
+    neigh_common(i1, i2, reduced_nlist[i], reduced_neighlist[i]);
 
     // sort list according to atom-id
 
-    sort(reduced_neigh, reduced_nlist[i]);
-
-    if (numneigh_max < reduced_nlist[i]) numneigh_max = reduced_nlist[i];
+    sort(reduced_neighlist[i], reduced_nlist[i]);
   }
 
   // resize chain arrays
@@ -575,6 +909,9 @@ void PairMesoCNT::bond_neigh()
   memory->destroy(endlist);
   memory->destroy(chainlist);
 
+  memory->grow(selfid, nbondlist, "pair:selfid");
+  memory->grow(selfpos, nbondlist, 2, "pair:selfpos");
+
   // count neighbor chains per bond
 
   memory->create(numchainlist, nbondlist, "pair:numchainlist");
@@ -616,6 +953,32 @@ void PairMesoCNT::bond_neigh()
 
     for (int j = 0; j < numchainlist[i]; j++)
       if (nchain_max < nchain[j]) nchain_max = nchain[j];
+
+    // find selfid and selfpos
+
+    tagint tag1 = atom->tag[bondlist[i][0]];
+    tagint tag2 = atom->tag[bondlist[i][1]];
+
+    bool found1 = false;
+    bool found2 = false;
+
+    for (int j = 0; j < numchainlist[i]; j++) {
+      for (int k = 0; k < nchain[j]; k++) {
+        tagint temp_tag = atom->tag[chain[j][k]];
+        if (tag1 == temp_tag) {
+          selfid[i] = j;
+          selfpos[i][0] = k;
+          found1 = true;
+        } else if (tag2 == temp_tag) {
+          selfid[i] = j;
+          selfpos[i][1] = k;
+          found2 = true;
+        }
+
+        if (found1 && found2) break;
+      }
+      if (found1 && found2) break;
+    }
   }
 
   // resize potential arrays
@@ -628,10 +991,272 @@ void PairMesoCNT::bond_neigh()
 
   // destroy temporary arrays for chain creation
 
+  memory->destroy(numneigh_max);
   memory->destroy(reduced_neighlist);
   memory->destroy(reduced_nlist);
 }
 
+/* ----------------------------------------------------------------------
+   update bond neighbor lists based on bond topology
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::bond_neigh_topo()
+{
+  int nlocal = atom->nlocal;
+  int nghost = atom->nghost;
+  int **bondlist = neighbor->bondlist;
+  int nbondlist = neighbor->nbondlist;
+
+  int *type = atom->type;
+  int **nspecial = atom->nspecial;
+  tagint **special = atom->special;
+
+  comm->forward_comm(this);
+
+  // create version of atom->special with local ids and correct images
+
+  int atom1, atom2;
+  int **special_local;
+  memory->create(special_local, nlocal + nghost, 2, "pair:special_local");
+
+  for (int i = 0; i < nlocal + nghost; i++) {
+    atom1 = atom->map(special[i][0]);
+    special_local[i][0] = domain->closest_image(i, atom1);
+    if (nspecial[i][0] == 1)
+      special_local[i][1] = -1;
+    else {
+      atom2 = atom->map(special[i][1]);
+      special_local[i][1] = domain->closest_image(i, atom2);
+    }
+  }
+
+  int *numneigh = list->numneigh;
+  int *numneigh_max;
+  memory->create(numneigh_max, nbondlist, "pair:numneigh_max");
+
+  for (int i = 0; i < nbondlist; i++) {
+    int i1 = bondlist[i][0];
+    int i2 = bondlist[i][1];
+    int numneigh1, numneigh2;
+
+    // prevent ghost atom with undefined neighbors
+
+    if (i1 > nlocal - 1)
+      numneigh1 = 0;
+    else
+      numneigh1 = numneigh[i1];
+    if (i2 > nlocal - 1)
+      numneigh2 = 0;
+    else
+      numneigh2 = numneigh[i2];
+    numneigh_max[i] = numneigh1 + numneigh2 + 2;
+  }
+
+  // create temporary arrays for chain creation
+
+  memory->create(reduced_nlist, nbondlist, "pair:reduced_nlist");
+  memory->create_ragged(reduced_neighlist, nbondlist, numneigh_max, "pair:reduced_neighlist");
+
+  // reduce neighbors to common list and find longest common list size
+
+  for (int i = 0; i < nbondlist; i++) {
+    int i1 = bondlist[i][0];
+    int i2 = bondlist[i][1];
+    neigh_common(i1, i2, reduced_nlist[i], reduced_neighlist[i]);
+  }
+
+  // resize chain arrays
+
+  memory->destroy(numchainlist);
+  memory->destroy(nchainlist);
+  memory->destroy(endlist);
+  memory->destroy(chainlist);
+
+  memory->grow(selfid, nbondlist, "pair:selfid");
+  memory->grow(selfpos, nbondlist, 2, "pair:selfpos");
+
+  // split neighbor list into neighbor chains based on bond topology
+
+  int **chainid, **chainpos;
+  memory->create_ragged(chainid, nbondlist, reduced_nlist, "pair:chainid");
+  memory->create_ragged(chainpos, nbondlist, reduced_nlist, "pair:chainpos");
+  memory->create(numchainlist, nbondlist, "pair:numchainlist");
+
+  bool empty_neigh = true;
+  for (int i = 0; i < nbondlist; i++) {
+
+    numchainlist[i] = 0;
+    if (reduced_nlist[i] == 0) continue;
+
+    // map local ids to reduced neighbor list ids
+
+    std::unordered_map<int, int> reduced_map;
+    for (int j = 0; j < reduced_nlist[i]; j++) {
+      reduced_map[reduced_neighlist[i][j]] = j;
+      chainid[i][j] = -1;
+    }
+
+    // assign chain ids and positions
+
+    for (int j = 0; j < reduced_nlist[i]; j++) {
+
+      // skip if atom is already assigned to a chain
+
+      if (chainid[i][j] != -1) continue;
+
+      // iterate along bonded atoms in both directions
+
+      chainid[i][j] = numchainlist[i];
+      chainpos[i][j] = 0;
+
+      if (reduced_neighlist[i][j] == bondlist[i][0]) {
+        selfid[i] = numchainlist[i];
+        selfpos[i][0] = 0;
+      } else if (reduced_neighlist[i][j] == bondlist[i][1]) {
+        selfid[i] = numchainlist[i];
+        selfpos[i][1] = 0;
+      }
+
+      int curr_local, next_local;
+      int curr_reduced, next_reduced;
+
+      // down the chain: k = 0; up the chain: k = 1
+
+      for (int k = 0; k < 2; k++) {
+        curr_local = reduced_neighlist[i][j];
+        next_local = special_local[curr_local][k];
+
+        while (next_local != -1) {
+          try {
+            curr_reduced = reduced_map.at(curr_local);
+            next_reduced = reduced_map.at(next_local);
+          } catch (const std::out_of_range &e) {
+            break;
+          }
+
+          chainid[i][next_reduced] = numchainlist[i];
+          if (k == 0)
+            chainpos[i][next_reduced] = chainpos[i][curr_reduced] - 1;
+          else
+            chainpos[i][next_reduced] = chainpos[i][curr_reduced] + 1;
+          if (special_local[next_local][0] != curr_local) {
+            curr_local = next_local;
+            next_local = special_local[next_local][0];
+          } else {
+            curr_local = next_local;
+            next_local = special_local[next_local][1];
+          }
+
+          if (curr_local == bondlist[i][0]) {
+            selfid[i] = numchainlist[i];
+            selfpos[i][0] = chainpos[i][next_reduced];
+          } else if (curr_local == bondlist[i][1]) {
+            selfid[i] = numchainlist[i];
+            selfpos[i][1] = chainpos[i][next_reduced];
+          }
+        }
+      }
+      numchainlist[i]++;
+    }
+    if (numchainlist[i]) empty_neigh = false;
+  }
+
+  memory->destroy(special_local);
+
+  // count neighbor chain lengths per bond
+
+  int **chainpos_min, **chainpos_max;
+  memory->create_ragged(chainpos_min, nbondlist, numchainlist, "pair:chainpos_min");
+  memory->create_ragged(chainpos_max, nbondlist, numchainlist, "pair:chainpos_max");
+  memory->create_ragged(nchainlist, nbondlist, numchainlist, "pair:nchainlist");
+
+  int nchain_max = 0;
+  for (int i = 0; i < nbondlist; i++) {
+    for (int j = 0; j < numchainlist[i]; j++) {
+      chainpos_min[i][j] = 0;
+      chainpos_max[i][j] = 0;
+    }
+
+    for (int j = 0; j < reduced_nlist[i]; j++) {
+      int cid = chainid[i][j];
+      int cpos = chainpos[i][j];
+      if (cpos < chainpos_min[i][cid]) chainpos_min[i][cid] = cpos;
+      if (cpos > chainpos_max[i][cid]) chainpos_max[i][cid] = cpos;
+    }
+
+    for (int j = 0; j < numchainlist[i]; j++) {
+      int clen = chainpos_max[i][j] - chainpos_min[i][j] + 1;
+      nchainlist[i][j] = clen;
+      if (clen > nchain_max) nchain_max = clen;
+    }
+  }
+
+  // create connected neighbor chains and check for ends
+  // MEMORY: prevent zero-size array creation for chainlist
+
+  memory->create_ragged(endlist, nbondlist, numchainlist, "pair:endlist");
+  if (empty_neigh)
+    memory->create(chainlist, 1, 1, 1, "pair:chainlist");
+  else
+    memory->create_ragged(chainlist, nbondlist, numchainlist, nchainlist, "pair:chainlist");
+
+  for (int i = 0; i < nbondlist; i++) {
+
+    // shift selfpos
+
+    selfpos[i][0] -= chainpos_min[i][selfid[i]];
+    selfpos[i][1] -= chainpos_min[i][selfid[i]];
+
+    // sort atoms into chain lists
+
+    for (int j = 0; j < reduced_nlist[i]; j++) {
+      int cid = chainid[i][j];
+      int cpos = chainpos[i][j] - chainpos_min[i][cid];
+      chainlist[i][cid][cpos] = reduced_neighlist[i][j];
+    }
+
+    // check for ends
+
+    for (int j = 0; j < numchainlist[i]; j++) {
+      int clen = nchainlist[i][j];
+      int cstart = chainlist[i][j][0];
+      int cend = chainlist[i][j][clen - 1];
+
+      bool estart = match_end(type[cstart]);
+      bool eend = match_end(type[cend]);
+
+      if (estart && eend)
+        endlist[i][j] = 3;
+      else if (estart)
+        endlist[i][j] = 1;
+      else if (eend)
+        endlist[i][j] = 2;
+      else
+        endlist[i][j] = 0;
+    }
+  }
+
+  // destroy remaining temporary arrays for chain creation
+
+  memory->destroy(reduced_neighlist);
+  memory->destroy(reduced_nlist);
+
+  memory->destroy(chainpos_min);
+  memory->destroy(chainpos_max);
+  memory->destroy(chainid);
+  memory->destroy(chainpos);
+
+  memory->destroy(numneigh_max);
+
+  // resize potential arrays
+
+  memory->grow(w, nchain_max, "pair:w");
+  memory->grow(wnode, nchain_max, "pair:wnode");
+  memory->grow(dq_w, nchain_max, 3, "pair:dq_w");
+  memory->grow(q1_dq_w, nchain_max, 3, 3, "pair:q1_dq_w");
+  memory->grow(q2_dq_w, nchain_max, 3, 3, "pair:q2_dq_w");
+}
+
 /* ----------------------------------------------------------------------
    extract common neighbor list for bond
 ------------------------------------------------------------------------- */
@@ -639,52 +1264,49 @@ void PairMesoCNT::bond_neigh()
 void PairMesoCNT::neigh_common(int i1, int i2, int &numred, int *redlist)
 {
   int nlocal = atom->nlocal;
-  tagint *tag = atom->tag;
-  tagint *mol = atom->molecule;
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
   int numneigh1, numneigh2;
   int *neighlist1, *neighlist2;
 
+  numred = 0;
+
   // prevent ghost atom with undefined neighbors
 
-  if (i1 > nlocal - 1)
-    numneigh1 = 0;
-  else {
-    neighlist1 = firstneigh[i1];
-    numneigh1 = numneigh[i1];
-  }
-  if (i2 > nlocal - 1)
-    numneigh2 = 0;
-  else {
-    neighlist2 = firstneigh[i2];
+  if (i1 > nlocal - 1 && i2 > nlocal - 1) {
+    return;
+  } else if (i1 > nlocal - 1) {
     numneigh2 = numneigh[i2];
-  }
+    neighlist2 = firstneigh[i2];
+    redlist[numred++] = i2;
+    for (int j = 0; j < numneigh2; j++) redlist[numred++] = neighlist2[j] & NEIGHMASK;
+    return;
+  } else if (i2 > nlocal - 1) {
+    numneigh1 = numneigh[i1];
+    neighlist1 = firstneigh[i1];
+    redlist[numred++] = i1;
+    for (int j = 0; j < numneigh1; j++) redlist[numred++] = neighlist1[j] & NEIGHMASK;
+    return;
+  } else {
+    numneigh1 = numneigh[i1];
+    numneigh2 = numneigh[i2];
+    neighlist1 = firstneigh[i1];
+    neighlist2 = firstneigh[i2];
 
-  int numneigh_max = numneigh1 + numneigh2;
-  numred = 0;
-  if (numneigh_max < 2) return;
+    for (int j = 0; j < numneigh1; j++) neighlist1[j] &= NEIGHMASK;
+    for (int j = 0; j < numneigh2; j++) neighlist2[j] &= NEIGHMASK;
 
-  for (int j = 0; j < numneigh1; j++) {
-    int ind = neighlist1[j];
-    if (mol[ind] == mol[i1] && abs(tag[ind] - tag[i1]) < SELF_CUTOFF) continue;
-    redlist[numred++] = ind;
-  }
-  int inflag = 0;
-  for (int j2 = 0; j2 < numneigh2; j2++) {
-    for (int j1 = 0; j1 < numneigh1; j1++) {
-      if (neighlist1[j1] == neighlist2[j2]) {
-        inflag = 1;
-        break;
-      }
-    }
-    if (inflag) {
-      inflag = 0;
-      continue;
-    }
-    int ind = neighlist2[j2];
-    if (mol[ind] == mol[i2] && abs(tag[ind] - tag[i2]) < SELF_CUTOFF) continue;
-    redlist[numred++] = ind;
+    // sort and unify of neighbor lists
+
+    std::sort(neighlist1, neighlist1 + numneigh1);
+    std::sort(neighlist2, neighlist2 + numneigh2);
+    std::vector<int> temp;
+    std::set_union(neighlist1, neighlist1 + numneigh1, neighlist2, neighlist2 + numneigh2,
+                   std::back_inserter(temp));
+
+    for (const auto &j : temp) redlist[numred++] = j;
+
+    return;
   }
 }
 
@@ -710,6 +1332,7 @@ int PairMesoCNT::count_chains(int *redlist, int numred)
 
   return count;
 }
+
 /* ----------------------------------------------------------------------
    count lengths of neighbor chains of given bond
 ------------------------------------------------------------------------- */
@@ -748,6 +1371,7 @@ void PairMesoCNT::chain_split(int *redlist, int numred, int *nchain, int **chain
 
   tagint *tag = atom->tag;
   tagint *mol = atom->molecule;
+  tagint *type = atom->type;
   int clen = 0;
   int cid = 0;
 
@@ -768,23 +1392,21 @@ void PairMesoCNT::chain_split(int *redlist, int numred, int *nchain, int **chain
   // check for chain ends
 
   for (int j = 0; j < cid; j++) {
+    int clen = nchain[j];
     int cstart = chain[j][0];
-    int cend = chain[j][nchain[j] - 1];
-    tagint tagstart = tag[cstart];
-    tagint tagend = tag[cend];
-    end[j] = 0;
-    if (tagstart == 1) {
+    int cend = chain[j][clen - 1];
+
+    bool estart = match_end(type[cstart]);
+    bool eend = match_end(type[cend]);
+
+    if (estart && eend)
+      end[j] = 3;
+    else if (estart)
       end[j] = 1;
-    } else {
-      int idprev = atom->map(tagstart - 1);
-      if (mol[cstart] != mol[idprev]) end[j] = 1;
-    }
-    if (tagend == atom->natoms) {
+    else if (eend)
       end[j] = 2;
-    } else {
-      int idnext = atom->map(tagend + 1);
-      if (mol[cend] != mol[idnext]) end[j] = 2;
-    }
+    else
+      end[j] = 0;
   }
 }
 
@@ -800,16 +1422,64 @@ void PairMesoCNT::sort(int *list, int size)
     j = i;
     temp1 = list[j - 1];
     temp2 = list[j];
-    while (j > 0 && tag[temp1] > tag[temp2]) {
+    while (tag[temp1] > tag[temp2]) {
       list[j] = temp1;
       list[j - 1] = temp2;
       j--;
+      if (j == 0) break;
       temp1 = list[j - 1];
       temp2 = list[j];
     }
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
+int PairMesoCNT::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/)
+{
+  int i, j, m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = ubuf(atom->nspecial[j][0]).d;
+    buf[m++] = ubuf(atom->special[j][0]).d;
+    if (atom->nspecial[j][0] == 1)
+      buf[m++] = ubuf(-1).d;
+    else
+      buf[m++] = ubuf(atom->special[j][1]).d;
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMesoCNT::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    atom->nspecial[i][0] = (int) ubuf(buf[m++]).i;
+    atom->special[i][0] = (tagint) ubuf(buf[m++]).i;
+    if (atom->nspecial[i][0] > 1) atom->special[i][1] = (tagint) ubuf(buf[m]).i;
+    m++;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   check if type is in end_types
+------------------------------------------------------------------------- */
+
+bool PairMesoCNT::match_end(int type)
+{
+  for (int i = 0; i < nend_types; i++)
+    if (type == end_types[i]) return true;
+
+  return false;
+}
+
 /* ----------------------------------------------------------------------
    read mesocnt potential file
 ------------------------------------------------------------------------- */
@@ -1212,7 +1882,8 @@ void PairMesoCNT::spline_coeff(double **data, double ****coeff, double dx, doubl
    cubic spline evaluation
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::spline(double x, double xstart, double dx, double **coeff, int coeff_size)
+inline double PairMesoCNT::spline(double x, double xstart, double dx, double **coeff,
+                                  int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
 
@@ -1240,7 +1911,8 @@ double PairMesoCNT::spline(double x, double xstart, double dx, double **coeff, i
    cubic spline derivative
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::dspline(double x, double xstart, double dx, double **coeff, int coeff_size)
+inline double PairMesoCNT::dspline(double x, double xstart, double dx, double **coeff,
+                                   int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
 
@@ -1268,8 +1940,8 @@ double PairMesoCNT::dspline(double x, double xstart, double dx, double **coeff,
    bicubic spline evaluation
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::spline(double x, double y, double xstart, double ystart, double dx, double dy,
-                           double ****coeff, int coeff_size)
+inline double PairMesoCNT::spline(double x, double y, double xstart, double ystart, double dx,
+                                  double dy, double ****coeff, int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
   int j = ceil((y - ystart) / dy);
@@ -1315,8 +1987,8 @@ double PairMesoCNT::spline(double x, double y, double xstart, double ystart, dou
    bicubic spline partial x derivative
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::dxspline(double x, double y, double xstart, double ystart, double dx, double dy,
-                             double ****coeff, int coeff_size)
+inline double PairMesoCNT::dxspline(double x, double y, double xstart, double ystart, double dx,
+                                    double dy, double ****coeff, int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
   int j = ceil((y - ystart) / dy);
@@ -1360,8 +2032,8 @@ double PairMesoCNT::dxspline(double x, double y, double xstart, double ystart, d
    bicubic spline partial y derivative
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::dyspline(double x, double y, double xstart, double ystart, double dx, double dy,
-                             double ****coeff, int coeff_size)
+inline double PairMesoCNT::dyspline(double x, double y, double xstart, double ystart, double dx,
+                                    double dy, double ****coeff, int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
   int j = ceil((y - ystart) / dy);
@@ -1468,6 +2140,10 @@ void PairMesoCNT::geometry(const double *r1, const double *r2, const double *p1,
   sub3(pbar, rbar, delrbar);
 
   double h = len3(delrbar);
+  if (h > cutoff) {
+    param[0] = h;
+    return;
+  }
   if (h * ang_inv < SMALL) h = SMALL * ang;
 
   copy3(delrbar, ex);
@@ -1498,10 +2174,12 @@ void PairMesoCNT::geometry(const double *r1, const double *r2, const double *p1,
 
 /* ----------------------------------------------------------------------
    weight for substitute CNT chain
+   computes gradients with respect to positions
 ------------------------------------------------------------------------- */
 
-void PairMesoCNT::weight(const double *r1, const double *r2, const double *p1, const double *p2,
-                         double &w, double *dr1_w, double *dr2_w, double *dp1_w, double *dp2_w)
+inline void PairMesoCNT::weight(const double *r1, const double *r2, const double *p1,
+                                const double *p2, double &w, double *dr1_w, double *dr2_w,
+                                double *dp1_w, double *dp2_w)
 {
   double dr, dp, rhoc, rhomin, rho, frac, arg, factor;
   double r[3], p[3];
@@ -1515,7 +2193,7 @@ void PairMesoCNT::weight(const double *r1, const double *r2, const double *p1, c
   dr = sqrt(0.25 * distsq3(r1, r2) + rsq);
   dp = sqrt(0.25 * distsq3(p1, p2) + rsq);
   rhoc = dr + dp + rc;
-  rhomin = 20.0 * ang;
+  rhomin = RHOMIN * ang;
   rho = sqrt(distsq3(r, p));
 
   frac = 1.0 / (rhoc - rhomin);
@@ -1587,13 +2265,13 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
     double omega = 1.0 / (1.0 - comega * sin_alphasq);
     double c1 = omega * sin_alpha;
     double c1_inv = 1.0 / c1;
-    double domega = 2 * comega * cos_alpha * c1 * omega;
+    double domega = 2.0 * comega * cos_alpha * c1 * omega;
 
     double gamma_orth = spline(h, hstart_gamma, delh_gamma, gamma_coeff, gamma_points);
     double dgamma_orth = dspline(h, hstart_gamma, delh_gamma, gamma_coeff, gamma_points);
     double gamma = 1.0 + (gamma_orth - 1.0) * sin_alphasq;
     double gamma_inv = 1.0 / gamma;
-    double dalpha_gamma = 2 * (gamma_orth - 1) * sin_alpha * cos_alpha;
+    double dalpha_gamma = 2.0 * (gamma_orth - 1.0) * sin_alpha * cos_alpha;
     double dh_gamma = dgamma_orth * sin_alphasq;
 
     double zeta1 = xi1 * c1;
@@ -1620,59 +2298,97 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
     double dzetamin = dzetaminbar * smooth + zetaminbar * dsmooth / (delta2 - delta1);
     double dzetamax = -h / zetamax;
 
-    double zeta_range_inv = 1.0 / (zetamax - zetamin);
     double delzeta1 = fabs(zeta1) - zetamin;
     double delzeta2 = fabs(zeta2) - zetamin;
 
+    double zeta_range_inv = 1.0 / (zetamax - zetamin);
     double psi1 = delzeta1 * zeta_range_inv;
     double psi2 = delzeta2 * zeta_range_inv;
 
-    double phi1 =
-        spline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-    double dh_phibar1 =
-        dxspline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-    double dpsi_phibar1 =
-        dyspline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-    double phi2 =
-        spline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-    double dh_phibar2 =
-        dxspline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-    double dpsi_phibar2 =
-        dyspline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+    double delta_phi, delta_dh_phi;
+    double dzeta_phi1, dzeta_phi2;
 
-    double dzeta_range = dzetamax - dzetamin;
-    double dh_psi1 = -zeta_range_inv * (dzetamin + dzeta_range * psi1);
-    double dh_psi2 = -zeta_range_inv * (dzetamin + dzeta_range * psi2);
-    double dh_phi1 = dh_phibar1 + dpsi_phibar1 * dh_psi1;
-    double dh_phi2 = dh_phibar2 + dpsi_phibar2 * dh_psi2;
+    // if psi1 or psi2 are out of interpolation range,
+    // use numerical integration to calculate phi and its derivatives directly rather than using splines
 
-    double dzeta_phi1 = dpsi_phibar1 * zeta_range_inv;
-    double dzeta_phi2 = dpsi_phibar2 * zeta_range_inv;
+    if (psi1 < 0 || psi2 < 0) {
+      error->warning(FLERR,
+                     "Segment - infinite chain interaction outside of interpolation range. "
+                     "Attempting numerical integration, but performance may be poor and simulation "
+                     "likely unstable.");
 
-    if (zeta1 < 0) {
-      phi1 *= -1;
-      dh_phi1 *= -1;
+      double scale = 0.5 * (zeta2 - zeta1);
+      double shift = 0.5 * (zeta1 + zeta2);
+
+      delta_phi = 0.0;
+      delta_dh_phi = 0.0;
+
+      for (int i = 0; i < QUAD_FINF; i++) {
+        double zeta = scale * gl_nodes_finf[i] + shift;
+        double spline_arg = sqrt(hsq + zeta * zeta);
+        delta_phi += gl_weights_finf[i] *
+            spline(spline_arg, hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
+        delta_dh_phi += gl_weights_finf[i] * h *
+            dspline(spline_arg, hstart_uinf, delh_uinf, uinf_coeff, uinf_points) / spline_arg;
+      }
+
+      delta_phi *= scale;
+      delta_dh_phi *= scale;
+
+      dzeta_phi1 =
+          spline(sqrt(hsq + zeta1 * zeta1), hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
+      dzeta_phi2 =
+          spline(sqrt(hsq + zeta2 * zeta2), hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
+    } else {
+      double phi1 =
+          spline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+      double phi2 =
+          spline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+      double dh_phibar1 =
+          dxspline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+      double dh_phibar2 =
+          dxspline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+      double dpsi_phibar1 =
+          dyspline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+      double dpsi_phibar2 =
+          dyspline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+
+      double dzeta_range = dzetamax - dzetamin;
+      double dh_psi1 = -zeta_range_inv * (dzetamin + dzeta_range * psi1);
+      double dh_psi2 = -zeta_range_inv * (dzetamin + dzeta_range * psi2);
+      double dh_phi1 = dh_phibar1 + dpsi_phibar1 * dh_psi1;
+      double dh_phi2 = dh_phibar2 + dpsi_phibar2 * dh_psi2;
+
+      dzeta_phi1 = dpsi_phibar1 * zeta_range_inv;
+      dzeta_phi2 = dpsi_phibar2 * zeta_range_inv;
+
+      if (zeta1 < 0) {
+        phi1 = -phi1;
+        dh_phi1 = -dh_phi1;
+      }
+      if (zeta2 < 0) {
+        phi2 = -phi2;
+        dh_phi2 = -dh_phi2;
+      }
+
+      delta_phi = phi2 - phi1;
+      delta_dh_phi = dh_phi2 - dh_phi1;
     }
 
-    if (zeta2 < 0) {
-      phi2 *= -1;
-      dh_phi2 *= -1;
-    }
-
-    double deldzeta_phi = dzeta_phi2 - dzeta_phi1;
+    double delta_dzeta_phi = dzeta_phi2 - dzeta_phi1;
 
     double c2 = gamma * c1_inv;
-    double u = c2 * (phi2 - phi1);
+    double u = c2 * delta_phi;
     double c3 = u * gamma_inv;
 
-    double dh_u = dh_gamma * c3 + c2 * (dh_phi2 - dh_phi1);
+    double dh_u = dh_gamma * c3 + c2 * delta_dh_phi;
     double dalpha_u = dalpha_gamma * c3 +
         c1_inv * (domega * sin_alpha + omega * cos_alpha) *
             (gamma * (xi2 * dzeta_phi2 - xi1 * dzeta_phi1) - u);
 
     double lr_inv = 1.0 / (xi2 - xi1);
-    double cx = h * gamma * sin_alphasq_inv * deldzeta_phi;
-    double cy = gamma * cot_alpha * deldzeta_phi;
+    double cx = h * gamma * sin_alphasq_inv * delta_dzeta_phi;
+    double cy = gamma * cot_alpha * delta_dzeta_phi;
 
     f[0][0] = lr_inv * (xi2 * dh_u - cx) * funit;
     f[1][0] = lr_inv * (-xi1 * dh_u + cx) * funit;
@@ -1718,8 +2434,9 @@ void PairMesoCNT::fsemi(const double *param, double &evdwl, double &fend, double
   double dalpha_gamma = 2 * (gamma_orth - 1) * sin_alpha * cos_alpha;
   double dh_gamma = dgamma_orth * sin_alphasq;
 
-  double delxi = (xi2 - xi1) / (QUADRATURE - 1);
-  double c3 = delxi * gamma;
+  double scale = 0.5 * (xi2 - xi1);
+  double shift = 0.5 * (xi1 + xi2);
+  double c3 = gamma * scale;
 
   double jh = 0;
   double jh1 = 0;
@@ -1728,14 +2445,13 @@ void PairMesoCNT::fsemi(const double *param, double &evdwl, double &fend, double
   double jxi1 = 0;
   double ubar = 0;
 
-  for (int i = 0; i < QUADRATURE; i++) {
-    double xibar = xi1 + i * delxi;
+  for (int i = 0; i < QUAD_FSEMI; i++) {
+    double xibar = scale * gl_nodes_fsemi[i] + shift;
     double g = xibar * c1;
     double hbar = sqrt(h * h + g * g);
     double thetabar = xibar * cos_alpha - c2;
 
-    double c = 1.0;
-    if (i == 0 || i == QUADRATURE - 1) c = 0.5;
+    double c = gl_weights_fsemi[i];
 
     double u = c *
         spline(hbar, thetabar, hstart_usemi, xistart_usemi, delh_usemi, delxi_usemi, usemi_coeff,
@@ -1788,3 +2504,83 @@ void PairMesoCNT::fsemi(const double *param, double &evdwl, double &fend, double
 
   fend = theta * jxi * funit;
 }
+
+/* ----------------------------------------------------------------------
+   n-th Legendre polynomial
+------------------------------------------------------------------------- */
+
+double PairMesoCNT::legendre(int n, double x)
+{
+  if (n == 0) return 1.0;
+  if (n == 1) return x;
+
+  std::vector<double> lcache(n + 1, 0.0);
+
+  lcache[0] = 1.0;
+  lcache[1] = x;
+
+  for (int i = 2; i <= n; i++)
+    lcache[i] = ((2 * i - 1) * x * lcache[i - 1] - (i - 1) * lcache[i - 2]) / i;
+
+  return lcache[n];
+}
+
+/* ----------------------------------------------------------------------
+   find all roots of Legendre polynomial
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::gl_init_nodes(int quad, double *gl_nodes)
+{
+  int k_start, k_end, k_offset;
+  if (quad % 2) {
+    k_start = 1;
+    k_end = (quad - 1) / 2 + 1;
+    k_offset = 2;
+    gl_nodes[k_end - 1] = 0.0;
+  } else {
+    k_start = 0;
+    k_end = quad / 2;
+    k_offset = 1;
+  }
+
+  int root = 0;
+  for (int k = k_start; k < k_end; k++) {
+
+    double theta = (ceil(0.5 * quad) - 0.25 - k) * MY_PI / (quad + 0.5);
+    double a = cos((ceil(0.5 * quad) - k) * MY_PI / (quad + 1.0));
+    double b = cos(theta);
+    double c;
+
+    // perform bisection
+
+    int iter = 0;
+
+    do {
+      c = 0.5 * (a + b);
+      if (legendre(quad, c) == 0.0) break;
+      if (legendre(quad, a) * legendre(quad, c) < 0)
+        b = c;
+      else
+        a = c;
+      iter++;
+    } while (fabs(a - b) >= BISECTION_EPS && iter <= BISECTION_STEPS);
+
+    gl_nodes[k_end + root] = c;
+    gl_nodes[k_end - root - k_offset] = -c;
+    root++;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   find all Gauss-Legendre quadrature weights
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::gl_init_weights(int quad, double *gl_nodes, double *gl_weights)
+{
+  for (int i = 0; i < quad; i++) {
+    double x = gl_nodes[i];
+    double dlegendre = quad * (x * legendre(quad, x) - legendre(quad - 1, x)) / (x * x - 1.0);
+
+    gl_weights[i] = 2.0 / ((1.0 - x * x) * dlegendre * dlegendre);
+  }
+}
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index 36e6728d7a..941caba34f 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -11,8 +11,15 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
 #ifdef PAIR_CLASS
+// clang-format off
 PairStyle(mesocnt, PairMesoCNT);
+// clang-format on
 #else
 
 #ifndef LMP_PAIR_MESOCNT_H
@@ -32,15 +39,21 @@ class PairMesoCNT : public Pair {
   void init_style() override;
   double init_one(int, int) override;
 
+  int pack_forward_comm(int, int *, double *, int, int *) override;
+  void unpack_forward_comm(int, int, double *) override;
+
  protected:
+  int nend_types;
   int uinf_points, gamma_points, phi_points, usemi_points;
-  int *reduced_nlist, *numchainlist;
-  int **reduced_neighlist, **nchainlist, **endlist;
+  int *end_types, *reduced_nlist, *numchainlist, *selfid;
+  int **reduced_neighlist, **nchainlist, **endlist, **selfpos;
   int ***chainlist;
 
+  bool segment_flag, neigh_flag;
+
   double ang, ang_inv, eunit, funit;
   double delta1, delta2;
-  double r, rsq, d, rc, rcsq, rc0, cutoff, cutoffsq;
+  double r, rsq, d, rc, rcsq, rc0, cutoff, cutoffsq, neigh_cutoff;
   double r_ang, rsq_ang, d_ang, rc_ang, rcsq_ang, cutoff_ang, cutoffsq_ang;
   double sig, sig_ang, comega, ctheta;
   double hstart_uinf, hstart_gamma, hstart_phi, psistart_phi, hstart_usemi, xistart_usemi;
@@ -50,18 +63,24 @@ class PairMesoCNT : public Pair {
   double *param, *w, *wnode;
   double **dq_w;
   double ***q1_dq_w, ***q2_dq_w;
+  double *gl_nodes_finf, *gl_nodes_fsemi;
+  double *gl_weights_finf, *gl_weights_fsemi;
   double *uinf_data, *gamma_data, **phi_data, **usemi_data;
   double **uinf_coeff, **gamma_coeff, ****phi_coeff, ****usemi_coeff;
   double **flocal, **fglobal, **basis;
 
+  bool match_end(int);
+
   int count_chains(int *, int);
 
   void allocate();
-  void bond_neigh();
+  void bond_neigh_id();
+  void bond_neigh_topo();
   void neigh_common(int, int, int &, int *);
   void chain_lengths(int *, int, int *);
   void chain_split(int *, int, int *, int **, int *);
   void sort(int *, int);
+
   void read_file(const char *);
   void read_data(PotentialFileReader &, double *, double &, double &, int);
   void read_data(PotentialFileReader &, double **, double &, double &, double &, double &, int);
@@ -69,22 +88,29 @@ class PairMesoCNT : public Pair {
   void spline_coeff(double *, double **, double, int);
   void spline_coeff(double **, double ****, double, double, int);
 
-  double spline(double, double, double, double **, int);
-  double dspline(double, double, double, double **, int);
-  double spline(double, double, double, double, double, double, double ****, int);
-  double dxspline(double, double, double, double, double, double, double ****, int);
-  double dyspline(double, double, double, double, double, double, double ****, int);
-
   void geometry(const double *, const double *, const double *, const double *, const double *,
                 double *, double *, double *, double **);
-  void weight(const double *, const double *, const double *, const double *, double &, double *,
-              double *, double *, double *);
 
   void finf(const double *, double &, double **);
   void fsemi(const double *, double &, double &, double **);
 
+  // Legendre-Gauss integration
+
+  double legendre(int, double);
+  void gl_init_nodes(int, double *);
+  void gl_init_weights(int, double *, double *);
+
   // inlined functions for efficiency
 
+  inline void weight(const double *, const double *, const double *, const double *, double &,
+                     double *, double *, double *, double *);
+
+  inline double spline(double, double, double, double **, int);
+  inline double dspline(double, double, double, double **, int);
+  inline double spline(double, double, double, double, double, double, double ****, int);
+  inline double dxspline(double, double, double, double, double, double, double ****, int);
+  inline double dyspline(double, double, double, double, double, double, double ****, int);
+
   inline double heaviside(double x)
   {
     if (x > 0)
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
new file mode 100644
index 0000000000..4bf4c7c9d6
--- /dev/null
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -0,0 +1,871 @@
+/* ----------------------------------------------------------------------
+   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: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
+#include "pair_mesocnt_viscous.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "math_extra.h"
+#include "memory.h"
+#include "neigh_list.h"
+#include "neighbor.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace MathExtra;
+using MathConst::MY_PI;
+
+#define SELF_CUTOFF 3
+#define RHOMIN 10.0
+
+#define QUAD_FINF 129
+#define QUAD_FSEMI 10
+
+/* ---------------------------------------------------------------------- */
+
+void PairMesoCNTViscous::compute(int eflag, int vflag)
+{
+  ev_init(eflag, vflag);
+
+  int i, j, k, i1, i2, j1, j2;
+  int endflag, endindex;
+  int clen, numchain;
+  int *end, *nchain;
+  int **chain;
+  double fend, lp, scale, sumw, sumw_inv;
+  double evdwl, evdwl_chain;
+  double vtot, fvisc_tot;
+  double *r1, *r2, *q1, *q2, *qe;
+  double *vr1, *vr2, *vq1, *vq2;
+  double vr[3], vp1[3], vp2[3], vp[3], vrel[3], fvisc[3];
+  double ftotal[3], ftorque[3], torque[3], delr1[3], delr2[3], delqe[3];
+  double t1[3], t2[3], t3[3];
+  double dr1_sumw[3], dr2_sumw[3];
+  double dr1_w[3], dr2_w[3], dq1_w[3], dq2_w[3];
+  double fgrad_r1_p1[3], fgrad_r1_p2[3], fgrad_r2_p1[3], fgrad_r2_p2[3];
+  double fgrad_q_p1[3], fgrad_q_p2[3];
+  double q1_dr1_w[3][3], q1_dr2_w[3][3], q2_dr1_w[3][3], q2_dr2_w[3][3];
+  double dr1_p1[3][3], dr1_p2[3][3], dr2_p1[3][3], dr2_p2[3][3];
+  double dq_p1[3][3], dq_p2[3][3];
+  double temp[3][3];
+
+  evdwl = 0.0;
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  int **bondlist = neighbor->bondlist;
+  int nbondlist = neighbor->nbondlist;
+
+  int flag, cols;
+  int buckled_index = atom->find_custom("buckled", flag, cols);
+
+  // update bond neighbor list when necessary
+
+  if (update->ntimestep == neighbor->lastcall) {
+    if (neigh_flag)
+      bond_neigh_topo();
+    else
+      bond_neigh_id();
+  }
+
+  // iterate over all bonds
+
+  for (i = 0; i < nbondlist; i++) {
+    i1 = bondlist[i][0];
+    i2 = bondlist[i][1];
+
+    r1 = x[i1];
+    r2 = x[i2];
+
+    vr1 = v[i1];
+    vr2 = v[i2];
+    add3(vr1, vr2, vr);
+    scale3(0.5, vr);
+
+    numchain = numchainlist[i];
+    end = endlist[i];
+    nchain = nchainlist[i];
+    chain = chainlist[i];
+
+    // iterate over all neighbouring chains
+
+    for (j = 0; j < numchain; j++) {
+      clen = nchain[j];
+      if (clen < 2) continue;
+
+      // check if segment-segment interactions are necessary
+
+      endflag = end[j];
+      int buckled = 0;
+      if (buckled_index != -1) {
+        for (k = 0; k < clen; k++) {
+          if (atom->ivector[buckled_index][chain[j][k]]) {
+            buckled = 1;
+            break;
+          }
+        }
+      }
+
+      if (segment_flag || buckled || j == selfid[i] || endflag == 3) {
+
+        zero3(vp1);
+        zero3(vp2);
+        sumw = 0.0;
+
+        for (k = 0; k < clen - 1; k++) {
+
+          // segment-segment interaction
+
+          // exclude SELF_CUTOFF neighbors in self-chain
+
+          if (j == selfid[i]) {
+            int min11 = abs(k - selfpos[i][0]);
+            int min12 = abs(k - selfpos[i][1]);
+            int min21 = abs(k + 1 - selfpos[i][0]);
+            int min22 = abs(k + 1 - selfpos[i][1]);
+            int min = min11;
+            if (min12 < min) min = min12;
+            if (min21 < min) min = min21;
+            if (min22 < min) min = min22;
+
+            if (min < SELF_CUTOFF) continue;
+          }
+
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          q1 = x[j1];
+          q2 = x[j2];
+          vq1 = v[j1];
+          vq2 = v[j2];
+
+          // weighted velocity for friction
+
+          w[k] = weight(r1, r2, q1, q2);
+          if (w[k] == 0.0) continue;
+          sumw += w[k];
+          scaleadd3(w[k], vq1, vp1, vp1);
+          scaleadd3(w[k], vq2, vp2, vp2);
+
+          // check if orientation of segment needs to be flipped to prevent overlap
+
+          geometry(r1, r2, q1, q2, q1, p, m, param, basis);
+          if (param[0] > cutoff) continue;
+
+          double calpha = cos(param[1]);
+          double salpha = sin(param[1]);
+          double hsq = param[0] * param[0];
+
+          double ceta = calpha * param[4];
+          double seta = salpha * param[4];
+          double dsq1 = hsq + seta * seta;
+          if (ceta < param[2]) {
+            double dceta = ceta - param[2];
+            dsq1 += dceta * dceta;
+          } else if (ceta > param[3]) {
+            double dceta = ceta - param[3];
+            dsq1 += dceta * dceta;
+          }
+
+          ceta = calpha * param[5];
+          seta = salpha * param[5];
+
+          double dsq2 = hsq + seta * seta;
+          if (ceta < param[2]) {
+            double dceta = ceta - param[2];
+            dsq2 += dceta * dceta;
+          } else if (ceta > param[3]) {
+            double dceta = ceta - param[3];
+            dsq2 += dceta * dceta;
+          }
+
+          if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
+
+          int jj1, jj2;
+
+          // do flip if necessary
+
+          if (dsq1 < dsq2) {
+            jj1 = j1;
+            jj2 = j2;
+
+          } else {
+            if (param[1] > MY_PI)
+              param[1] -= MY_PI;
+            else
+              param[1] += MY_PI;
+
+            double eta2 = -param[5];
+            param[5] = -param[4];
+            param[4] = eta2;
+            param[6] = eta2;
+
+            negate3(m);
+
+            jj1 = j2;
+            jj2 = j1;
+          }
+
+          // first force contribution
+
+          fsemi(param, evdwl, fend, flocal);
+
+          if (evdwl == 0.0) continue;
+
+          // transform to global coordinate system
+
+          matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+          matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+
+          // forces acting on segment 2
+
+          add3(fglobal[0], fglobal[1], ftotal);
+          scaleadd3(fend, m, ftotal, ftotal);
+          scale3(-0.5, ftotal);
+
+          sub3(r1, p, delr1);
+          sub3(r2, p, delr2);
+          cross3(delr1, fglobal[0], t1);
+          cross3(delr2, fglobal[1], t2);
+          add3(t1, t2, torque);
+
+          cross3(torque, m, ftorque);
+          lp = param[5] - param[4];
+          scale3(1.0 / lp, ftorque);
+
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+
+          // add forces to nodes
+
+          scaleadd3(0.5, fglobal[0], f[i1], f[i1]);
+          scaleadd3(0.5, fglobal[1], f[i2], f[i2]);
+          scaleadd3(0.5, fglobal[2], f[jj1], f[jj1]);
+          scaleadd3(0.5, fglobal[3], f[jj2], f[jj2]);
+          scaleadd3(0.5 * fend, m, f[jj1], f[jj1]);
+
+          // add energy
+
+          if (eflag_either) {
+            evdwl = 0.5 * evdwl;
+            double evdwl_atom = 0.25 * evdwl;
+            if (eflag_global) eng_vdwl += evdwl;
+            if (eflag_atom) {
+              eatom[i1] += evdwl_atom;
+              eatom[i2] += evdwl_atom;
+              eatom[jj1] += evdwl_atom;
+              eatom[jj2] += evdwl_atom;
+            }
+          }
+
+          // second force contribution
+
+          param[6] += lp;
+
+          fsemi(param, evdwl, fend, flocal);
+
+          if (evdwl == 0.0) continue;
+
+          // transform to global coordinate system
+
+          matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+          matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+
+          // forces acting on segment 2
+
+          add3(fglobal[0], fglobal[1], ftotal);
+          scaleadd3(fend, m, ftotal, ftotal);
+          scale3(-0.5, ftotal);
+
+          scaleadd3(lp, m, p, p);
+
+          sub3(r1, p, delr1);
+          sub3(r2, p, delr2);
+          cross3(delr1, fglobal[0], t1);
+          cross3(delr2, fglobal[1], t2);
+          add3(t1, t2, torque);
+
+          cross3(torque, m, ftorque);
+          scale3(1.0 / lp, ftorque);
+
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+
+          // add forces to nodes
+
+          scaleadd3(-0.5, fglobal[0], f[i1], f[i1]);
+          scaleadd3(-0.5, fglobal[1], f[i2], f[i2]);
+          scaleadd3(-0.5, fglobal[2], f[jj2], f[jj2]);
+          scaleadd3(0.5, fglobal[3], f[jj1], f[jj1]);
+          sub3(f[jj2], fglobal[3], f[jj2]);
+          scaleadd3(-0.5 * fend, m, f[jj2], f[jj2]);
+
+          // add energy
+
+          if (eflag_either) {
+            evdwl = -0.5 * evdwl;
+            double evdwl_atom = 0.25 * evdwl;
+            if (eflag_global) eng_vdwl += evdwl;
+            if (eflag_atom) {
+              eatom[i1] += evdwl_atom;
+              eatom[i2] += evdwl_atom;
+              eatom[jj1] += evdwl_atom;
+              eatom[jj2] += evdwl_atom;
+            }
+          }
+        }
+
+        if (sumw == 0.0) continue;
+        sumw_inv = 1.0 / sumw;
+
+        // mean chain velocity and relative velocity
+
+        add3(vp1, vp2, vp);
+        scale3(0.5 * sumw_inv, vp);
+        sub3(vp, vr, vrel);
+        vtot = dot3(vrel, basis[2]);
+
+        // friction forces
+
+        if (vtot == 0.0)
+          fvisc_tot = 0.0;
+        else {
+          fvisc_tot = fvisc_max / (1.0 + exp(-kvisc * (fabs(vtot) - vvisc))) - fvisc_shift;
+          fvisc_tot *= 0.25 * (1 - s(sumw)) * (param[3] - param[2]);
+          if (vtot < 0) fvisc_tot = -fvisc_tot;
+        }
+        scale3(fvisc_tot, basis[2], fvisc);
+
+        // add friction forces to current segment
+
+        add3(fvisc, f[i1], f[i1]);
+        add3(fvisc, f[i2], f[i2]);
+
+        // add friction forces to neighbor chain
+
+        for (k = 0; k < clen - 1; k++) {
+          if (w[k] == 0.0) continue;
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          scale = w[k] * sumw_inv;
+
+          scaleadd3(-scale, fvisc, f[j1], f[j1]);
+          scaleadd3(-scale, fvisc, f[j2], f[j2]);
+        }
+      } else {
+
+        // segment-chain interaction
+
+        // assign end position
+
+        endflag = end[j];
+        if (endflag == 1) {
+          endindex = chain[j][0];
+          qe = x[endindex];
+        } else if (endflag == 2) {
+          endindex = chain[j][clen - 1];
+          qe = x[endindex];
+        }
+
+        // compute substitute straight (semi-)infinite CNT
+
+        zero3(p1);
+        zero3(p2);
+        zero3(dr1_sumw);
+        zero3(dr2_sumw);
+        zero3(vp1);
+        zero3(vp2);
+        zeromat3(q1_dr1_w);
+        zeromat3(q2_dr1_w);
+        zeromat3(q1_dr2_w);
+        zeromat3(q2_dr2_w);
+        for (k = 0; k < clen; k++) {
+          wnode[k] = 0.0;
+          zero3(dq_w[k]);
+          zeromat3(q1_dq_w[k]);
+          zeromat3(q2_dq_w[k]);
+        }
+        sumw = 0.0;
+
+        for (k = 0; k < clen - 1; k++) {
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          q1 = x[j1];
+          q2 = x[j2];
+          vq1 = v[j1];
+          vq2 = v[j2];
+
+          weight(r1, r2, q1, q2, w[k], dr1_w, dr2_w, dq1_w, dq2_w);
+
+          if (w[k] == 0.0) {
+            if (endflag == 1 && k == 0)
+              endflag = 0;
+            else if (endflag == 2 && k == clen - 2)
+              endflag = 0;
+            continue;
+          }
+
+          sumw += w[k];
+          wnode[k] += w[k];
+          wnode[k + 1] += w[k];
+
+          scaleadd3(w[k], q1, p1, p1);
+          scaleadd3(w[k], q2, p2, p2);
+
+          // weighted velocity for friction
+
+          scaleadd3(w[k], vq1, vp1, vp1);
+          scaleadd3(w[k], vq2, vp2, vp2);
+
+          // weight gradient terms
+
+          add3(dr1_w, dr1_sumw, dr1_sumw);
+          add3(dr2_w, dr2_sumw, dr2_sumw);
+
+          outer3(q1, dr1_w, temp);
+          plus3(temp, q1_dr1_w, q1_dr1_w);
+          outer3(q2, dr1_w, temp);
+          plus3(temp, q2_dr1_w, q2_dr1_w);
+          outer3(q1, dr2_w, temp);
+          plus3(temp, q1_dr2_w, q1_dr2_w);
+          outer3(q2, dr2_w, temp);
+          plus3(temp, q2_dr2_w, q2_dr2_w);
+
+          add3(dq1_w, dq_w[k], dq_w[k]);
+          add3(dq2_w, dq_w[k + 1], dq_w[k + 1]);
+
+          outer3(q1, dq1_w, temp);
+          plus3(temp, q1_dq_w[k], q1_dq_w[k]);
+          outer3(q1, dq2_w, temp);
+          plus3(temp, q1_dq_w[k + 1], q1_dq_w[k + 1]);
+          outer3(q2, dq1_w, temp);
+          plus3(temp, q2_dq_w[k], q2_dq_w[k]);
+          outer3(q2, dq2_w, temp);
+          plus3(temp, q2_dq_w[k + 1], q2_dq_w[k + 1]);
+        }
+
+        if (sumw == 0.0) continue;
+
+        sumw_inv = 1.0 / sumw;
+        scale3(sumw_inv, p1);
+        scale3(sumw_inv, p2);
+
+        // compute geometry and forces
+
+        if (endflag == 0) {
+
+          // infinite CNT case
+
+          geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
+
+          if (param[0] > cutoff) continue;
+          if (!(param[2] < 0 && param[3] > 0)) {
+            double salpha = sin(param[1]);
+            double sxi1 = salpha * param[2];
+            double sxi2 = salpha * param[3];
+            double hsq = param[0] * param[0];
+
+            if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq) continue;
+          }
+
+          finf(param, evdwl, flocal);
+
+        } else {
+
+          // semi-infinite CNT case
+          // endflag == 1: CNT end at start of chain
+          // endflag == 2: CNT end at end of chain
+
+          if (endflag == 1)
+            geometry(r1, r2, p1, p2, qe, p, m, param, basis);
+          else
+            geometry(r1, r2, p2, p1, qe, p, m, param, basis);
+
+          if (param[0] > cutoff) continue;
+          if (!(param[2] < 0 && param[3] > 0)) {
+            double hsq = param[0] * param[0];
+            double calpha = cos(param[1]);
+            double etamin = calpha * param[2];
+            double dsq1;
+            if (etamin < param[6]) {
+              dsq1 = hsq + pow(sin(param[1]) * param[6], 2);
+              dsq1 += pow(param[2] - calpha * param[6], 2);
+            } else
+              dsq1 = hsq + pow(sin(param[1]) * param[2], 2);
+
+            etamin = calpha * param[3];
+            double dsq2;
+            if (etamin < param[6]) {
+              dsq2 = hsq + pow(sin(param[1]) * param[6], 2);
+              dsq2 += pow(param[3] - calpha * param[6], 2);
+            } else
+              dsq2 = hsq + pow(sin(param[1]) * param[3], 2);
+
+            if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
+          }
+
+          fsemi(param, evdwl, fend, flocal);
+        }
+
+        if (evdwl == 0.0) continue;
+        evdwl *= 0.5;
+
+        // transform to global coordinate system
+
+        matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+        matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+
+        // mean chain velocity and relative velocity
+
+        add3(vp1, vp2, vp);
+        scale3(0.5 * sumw_inv, vp);
+        sub3(vp, vr, vrel);
+        vtot = dot3(vrel, basis[2]);
+
+        // friction forces
+
+        if (vtot == 0.0)
+          fvisc_tot = 0.0;
+        else {
+          fvisc_tot = fvisc_max / (1.0 + exp(-kvisc * (fabs(vtot) - vvisc))) - fvisc_shift;
+          fvisc_tot *= 0.25 * (1 - s(sumw)) * (param[3] - param[2]);
+          if (vtot < 0) fvisc_tot = -fvisc_tot;
+        }
+        scale3(fvisc_tot, basis[2], fvisc);
+
+        // add friction forces to current segment
+
+        add3(fvisc, f[i1], f[i1]);
+        add3(fvisc, f[i2], f[i2]);
+
+        // forces acting on approximate chain
+
+        add3(fglobal[0], fglobal[1], ftotal);
+        if (endflag) scaleadd3(fend, m, ftotal, ftotal);
+        scale3(-0.5, ftotal);
+
+        sub3(r1, p, delr1);
+        sub3(r2, p, delr2);
+        cross3(delr1, fglobal[0], t1);
+        cross3(delr2, fglobal[1], t2);
+        add3(t1, t2, torque);
+
+        // additional torque contribution from chain end
+
+        if (endflag) {
+          sub3(qe, p, delqe);
+          cross3(delqe, m, t3);
+          scale3(fend, t3);
+          add3(t3, torque, torque);
+        }
+
+        cross3(torque, m, ftorque);
+        lp = param[5] - param[4];
+        scale3(1.0 / lp, ftorque);
+
+        if (endflag == 2) {
+          add3(ftotal, ftorque, fglobal[3]);
+          sub3(ftotal, ftorque, fglobal[2]);
+        } else {
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+        }
+
+        scale3(0.5, fglobal[0]);
+        scale3(0.5, fglobal[1]);
+        scale3(0.5, fglobal[2]);
+        scale3(0.5, fglobal[3]);
+
+        // weight gradient terms acting on current segment
+
+        outer3(p1, dr1_sumw, temp);
+        minus3(q1_dr1_w, temp, dr1_p1);
+        outer3(p2, dr1_sumw, temp);
+        minus3(q2_dr1_w, temp, dr1_p2);
+        outer3(p1, dr2_sumw, temp);
+        minus3(q1_dr2_w, temp, dr2_p1);
+        outer3(p2, dr2_sumw, temp);
+        minus3(q2_dr2_w, temp, dr2_p2);
+
+        transpose_matvec(dr1_p1, fglobal[2], fgrad_r1_p1);
+        transpose_matvec(dr1_p2, fglobal[3], fgrad_r1_p2);
+        transpose_matvec(dr2_p1, fglobal[2], fgrad_r2_p1);
+        transpose_matvec(dr2_p2, fglobal[3], fgrad_r2_p2);
+
+        // add forces to nodes in current segment
+
+        add3(fglobal[0], f[i1], f[i1]);
+        add3(fglobal[1], f[i2], f[i2]);
+
+        scaleadd3(sumw_inv, fgrad_r1_p1, f[i1], f[i1]);
+        scaleadd3(sumw_inv, fgrad_r1_p2, f[i1], f[i1]);
+        scaleadd3(sumw_inv, fgrad_r2_p1, f[i2], f[i2]);
+        scaleadd3(sumw_inv, fgrad_r2_p2, f[i2], f[i2]);
+
+        // add forces in approximate chain
+
+        for (k = 0; k < clen - 1; k++) {
+          if (w[k] == 0.0) continue;
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          scale = w[k] * sumw_inv;
+          scaleadd3(scale, fglobal[2], f[j1], f[j1]);
+          scaleadd3(scale, fglobal[3], f[j2], f[j2]);
+
+          // friction forces
+
+          scaleadd3(-scale, fvisc, f[j1], f[j1]);
+          scaleadd3(-scale, fvisc, f[j2], f[j2]);
+        }
+
+        // weight gradient terms acting on approximate chain
+        // iterate over nodes instead of segments
+
+        for (k = 0; k < clen; k++) {
+          if (wnode[k] == 0.0) continue;
+          j1 = chain[j][k];
+          j1 &= NEIGHMASK;
+
+          outer3(p1, dq_w[k], temp);
+          minus3(q1_dq_w[k], temp, dq_p1);
+          outer3(p2, dq_w[k], temp);
+          minus3(q2_dq_w[k], temp, dq_p2);
+
+          transpose_matvec(dq_p1, fglobal[2], fgrad_q_p1);
+          transpose_matvec(dq_p2, fglobal[3], fgrad_q_p2);
+
+          scaleadd3(sumw_inv, fgrad_q_p1, f[j1], f[j1]);
+          scaleadd3(sumw_inv, fgrad_q_p2, f[j1], f[j1]);
+        }
+
+        // force on node at CNT end
+
+        if (endflag) scaleadd3(0.5 * fend, m, f[endindex], f[endindex]);
+
+        // compute energy
+
+        if (eflag_either) {
+          if (eflag_global) eng_vdwl += evdwl;
+          if (eflag_atom) {
+            eatom[i1] += 0.25 * evdwl;
+            eatom[i2] += 0.25 * evdwl;
+            for (k = 0; k < clen - 1; k++) {
+              if (w[k] == 0.0) continue;
+              j1 = chain[j][k];
+              j2 = chain[j][k + 1];
+              j1 &= NEIGHMASK;
+              j2 &= NEIGHMASK;
+              evdwl_chain = 0.5 * w[k] * sumw_inv * evdwl;
+              eatom[j1] += evdwl_chain;
+              eatom[j2] += evdwl_chain;
+            }
+          }
+        }
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairMesoCNTViscous::coeff(int narg, char **arg)
+{
+  if (narg < 6) utils::missing_cmd_args(FLERR, "pair_coeff", error);
+  read_file(arg[2]);
+
+  fvisc_max = utils::numeric(FLERR, arg[3], false, lmp);
+  kvisc = utils::numeric(FLERR, arg[4], false, lmp);
+  vvisc = utils::numeric(FLERR, arg[5], false, lmp);
+  fvisc_shift = fvisc_max / (1.0 + exp(kvisc * vvisc));
+
+  nend_types = narg - 6;
+
+  if (!allocated) allocate();
+
+  // end atom types
+  for (int i = 6; i < narg; i++) end_types[i - 6] = utils::inumeric(FLERR, arg[i], false, lmp);
+
+  // units, eV to energy unit conversion
+  ang = force->angstrom;
+  ang_inv = 1.0 / ang;
+  if (strcmp(update->unit_style, "real") == 0)
+    eunit = 23.06054966;
+  else if (strcmp(update->unit_style, "metal") == 0)
+    eunit = 1.0;
+  else if (strcmp(update->unit_style, "si") == 0)
+    eunit = 1.6021765e-19;
+  else if (strcmp(update->unit_style, "cgs") == 0)
+    eunit = 1.6021765e-12;
+  else if (strcmp(update->unit_style, "electron") == 0)
+    eunit = 3.674932248e-2;
+  else if (strcmp(update->unit_style, "micro") == 0)
+    eunit = 1.6021765e-4;
+  else if (strcmp(update->unit_style, "nano") == 0)
+    eunit = 1.6021765e2;
+  else
+    error->all(FLERR, "Pair style mesocnt/viscous does not support {} units", update->unit_style);
+  funit = eunit * ang_inv;
+
+  // potential variables
+  sig = sig_ang * ang;
+  r = r_ang * ang;
+  rsq = r * r;
+  d = 2.0 * r;
+  d_ang = 2.0 * r_ang;
+  rc = 3.0 * sig;
+  cutoff = rc + d;
+  cutoffsq = cutoff * cutoff;
+  cutoff_ang = cutoff * ang_inv;
+  cutoffsq_ang = cutoff_ang * cutoff_ang;
+  comega = 0.275 * (1.0 - 1.0 / (1.0 + 0.59 * r_ang));
+  ctheta = 0.35 + 0.0226 * (r_ang - 6.785);
+
+  // compute spline coefficients
+  spline_coeff(uinf_data, uinf_coeff, delh_uinf, uinf_points);
+  spline_coeff(gamma_data, gamma_coeff, delh_gamma, gamma_points);
+  spline_coeff(phi_data, phi_coeff, delh_phi, delpsi_phi, phi_points);
+  spline_coeff(usemi_data, usemi_coeff, delh_usemi, delxi_usemi, usemi_points);
+
+  memory->destroy(uinf_data);
+  memory->destroy(gamma_data);
+  memory->destroy(phi_data);
+  memory->destroy(usemi_data);
+
+  // compute Gauss-Legendre quadrature nodes and weights
+  gl_init_nodes(QUAD_FINF, gl_nodes_finf);
+  gl_init_nodes(QUAD_FSEMI, gl_nodes_fsemi);
+  gl_init_weights(QUAD_FINF, gl_nodes_finf, gl_weights_finf);
+  gl_init_weights(QUAD_FSEMI, gl_nodes_fsemi, gl_weights_fsemi);
+
+  int ntypes = atom->ntypes;
+  for (int i = 1; i <= ntypes; i++)
+    for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairMesoCNTViscous::init_style()
+{
+  if (atom->tag_enable == 0) error->all(FLERR, "Pair style mesocnt/viscous requires atom IDs");
+  if (force->newton_pair == 0)
+    error->all(FLERR, "Pair style mesocnt/viscous requires newton pair on");
+  if (force->special_lj[1] == 0.0 || force->special_lj[2] == 0.0 || force->special_lj[3] == 0.0)
+    error->all(FLERR, "Pair mesocnt/viscous requires all special_bond lj values to be non-zero");
+  if (comm->ghost_velocity == 0)
+    error->all(FLERR, "Pair mesocnt/viscous requires ghost atoms store velocity");
+
+  // need a full neighbor list
+
+  neighbor->add_request(this, NeighConst::REQ_FULL);
+}
+
+/* ----------------------------------------------------------------------
+   weight for averaged friction from CNT chain
+------------------------------------------------------------------------- */
+
+inline double PairMesoCNTViscous::weight(const double *r1, const double *r2, const double *p1,
+                                         const double *p2)
+{
+  double dr, dp, rhoc, rhomin, rho;
+  double r[3], p[3];
+
+  add3(r1, r2, r);
+  add3(p1, p2, p);
+
+  dr = sqrt(0.25 * distsq3(r1, r2) + rsq);
+  dp = sqrt(0.25 * distsq3(p1, p2) + rsq);
+  rhoc = dr + dp + rc;
+  rhomin = RHOMIN * ang;
+  rho = 0.5 * sqrt(distsq3(r, p));
+
+  return s((rho - rhomin) / (rhoc - rhomin));
+}
+
+/* ----------------------------------------------------------------------
+   weight for substitute CNT chain
+   computes gradients with respect to positions
+------------------------------------------------------------------------- */
+
+inline void PairMesoCNTViscous::weight(const double *r1, const double *r2, const double *p1,
+                                       const double *p2, double &w, double *dr1_w, double *dr2_w,
+                                       double *dp1_w, double *dp2_w)
+{
+  double dr, dp, rhoc, rhomin, rho, frac, arg, factor;
+  double r[3], p[3];
+  double dr_rho[3], dr_rhoc[3], dp_rhoc[3];
+
+  add3(r1, r2, r);
+  add3(p1, p2, p);
+  scale3(0.5, r);
+  scale3(0.5, p);
+
+  dr = sqrt(0.25 * distsq3(r1, r2) + rsq);
+  dp = sqrt(0.25 * distsq3(p1, p2) + rsq);
+  rhoc = dr + dp + rc;
+  rhomin = RHOMIN * ang;
+  rho = sqrt(distsq3(r, p));
+
+  frac = 1.0 / (rhoc - rhomin);
+  arg = frac * (rho - rhomin);
+  w = s(arg);
+
+  if (w == 0.0 || w == 1.0) {
+    zero3(dr1_w);
+    zero3(dr2_w);
+    zero3(dp1_w);
+    zero3(dp2_w);
+  } else {
+    factor = ds(arg) * frac;
+
+    sub3(r, p, dr_rho);
+    sub3(r1, r2, dr_rhoc);
+    sub3(p1, p2, dp_rhoc);
+    scale3(0.5 / rho, dr_rho);
+    scale3(0.25 / dr, dr_rhoc);
+    scale3(0.25 / dp, dp_rhoc);
+
+    scaleadd3(-arg, dr_rhoc, dr_rho, dr1_w);
+    scaleadd3(arg, dr_rhoc, dr_rho, dr2_w);
+    negate3(dr_rho);
+    scaleadd3(-arg, dp_rhoc, dr_rho, dp1_w);
+    scaleadd3(arg, dp_rhoc, dr_rho, dp2_w);
+    scale3(factor, dr1_w);
+    scale3(factor, dr2_w);
+    scale3(factor, dp1_w);
+    scale3(factor, dp2_w);
+  }
+}
diff --git a/src/MESONT/pair_mesocnt_viscous.h b/src/MESONT/pair_mesocnt_viscous.h
new file mode 100644
index 0000000000..611e67602a
--- /dev/null
+++ b/src/MESONT/pair_mesocnt_viscous.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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(mesocnt/viscous, PairMesoCNTViscous);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_MESOCNT_VISCOUS_H
+#define LMP_PAIR_MESOCNT_VISCOUS_H
+
+#include "pair_mesocnt.h"
+
+namespace LAMMPS_NS {
+class PairMesoCNTViscous : public PairMesoCNT {
+ public:
+  using PairMesoCNT::PairMesoCNT;
+
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+
+ protected:
+  double fvisc_max, kvisc, vvisc, fvisc_shift;
+
+  inline double weight(const double *, const double *, const double *, const double *);
+  inline void weight(const double *, const double *, const double *, const double *, double &,
+                     double *, double *, double *, double *);
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/MESONT/potentials.txt b/src/MESONT/potentials.txt
index c762731f52..8dc30da619 100644
--- a/src/MESONT/potentials.txt
+++ b/src/MESONT/potentials.txt
@@ -1,4 +1,4 @@
 # list of potential files to be fetched when this package is installed
 # potential file  md5sum
-C_10_10.mesocnt 028de73ec828b7830d762702eda571c1
+C_10_10.mesocnt 68b5ca26283968fd9889aa0a37f7b7fb
 TABTP_10_10.mesont 744a739da49ad5e78492c1fc9fd9f8c1
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/fix_imd.cpp b/src/MISC/fix_imd.cpp
index 33a7aa5d2b..4a4a077cb4 100644
--- a/src/MISC/fix_imd.cpp
+++ b/src/MISC/fix_imd.cpp
@@ -590,7 +590,7 @@ int FixIMD::setmask()
 void FixIMD::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MISC/fix_srp.cpp b/src/MISC/fix_srp.cpp
index f4f9abc629..e82e98448f 100644
--- a/src/MISC/fix_srp.cpp
+++ b/src/MISC/fix_srp.cpp
@@ -116,7 +116,7 @@ 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 (auto ifix : modify->get_fix_list()) {
+  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);
diff --git a/src/MISC/pair_agni.cpp b/src/MISC/pair_agni.cpp
index 46cc630f2d..3c309d578b 100644
--- a/src/MISC/pair_agni.cpp
+++ b/src/MISC/pair_agni.cpp
@@ -37,13 +37,13 @@ using namespace LAMMPS_NS;
 using namespace MathSpecial;
 
 static const char cite_pair_agni[] =
-  "pair agni command:\n\n"
+  "pair agni command: doi:10.1021/acs.jpcc.9b04207\n\n"
   "@article{huan2019jpc,\n"
   " author    = {Huan, T. and Batra, R. and Chapman, J. and Kim, C. and Chandrasekaran, A. and Ramprasad, Rampi},\n"
-  " journal   = {J. Phys. Chem. C},\n"
-  " volume    = {121},\n"
+  " journal   = {J.~Phys.\\ Chem.~C},\n"
+  " volume    = {123},\n"
   " number    = {34},\n"
-  " pages     = {20715},\n"
+  " pages     = {20715--20722},\n"
   " year      = {2019},\n"
   "}\n\n";
 
@@ -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 bb731cdc32..1c95caadc2 100644
--- a/src/MISC/pair_srp.cpp
+++ b/src/MISC/pair_srp.cpp
@@ -52,10 +52,11 @@ using namespace LAMMPS_NS;
 #define ONETWOBIT 0x40000000
 
 static const char cite_srp[] =
+  "pair srp command: doi:10.1063/1.3698476\n\n"
   "@Article{Sirk2012\n"
-  " author = {T. Sirk and Y. Sliozberg and J. Brennan and M. Lisal and J. Andzelm},\n"
-  " title = {An enhanced entangled polymer model for dissipative particle dynamics},\n"
-  " journal = {J.~Chem.~Phys.},\n"
+  " author = {T. W. Sirk and Y. R. Sliozberg and J. K. Brennan and M. Lisal and J. W. Andzelm},\n"
+  " title = {An Enhanced Entangled Polymer Model for Dissipative Particle Dynamics},\n"
+  " journal = {J.~Chem.\\ Phys.},\n"
   " year =    2012,\n"
   " volume =  136,\n"
   " pages =   {134903}\n"
diff --git a/src/MISC/pair_srp_react.cpp b/src/MISC/pair_srp_react.cpp
index f486aa33b7..4a3f260fe0 100644
--- a/src/MISC/pair_srp_react.cpp
+++ b/src/MISC/pair_srp_react.cpp
@@ -47,13 +47,15 @@ There is an example script for this package in examples/PACKAGES/srp_react/.
 using namespace LAMMPS_NS;
 
 static const char cite_srpreact[] =
+  "pair srp/react style: doi:10.1021/acs.jpcb.1c09570\n\n"
   "@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"
+  " journal = {J.~Phys.\\ Chem.~B},\n"
+  " year = 2022,\n"
+  " volume = 126,\n"
+  " number = 1,\n"
+  " pages = {336--346}\n"
   "}\n\n";
 
 static int srp_instance = 0;
@@ -70,7 +72,7 @@ PairSRPREACT::PairSRPREACT(LAMMPS *lmp) :
 
   // 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"))
+  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
diff --git a/src/MISC/pair_srp_react.h b/src/MISC/pair_srp_react.h
index 95a8163900..a6e4cebb6f 100644
--- a/src/MISC/pair_srp_react.h
+++ b/src/MISC/pair_srp_react.h
@@ -34,7 +34,7 @@ class PairSRPREACT : public PairSRP {
  private:
   char *idbreak;
   char *idcreate;
-  bool bond_create, bond_break;
+  bool bond_break, bond_create;
 };
 }    // namespace LAMMPS_NS
 #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-HDNNP/pair_hdnnp.cpp b/src/ML-HDNNP/pair_hdnnp.cpp
index eb79a396b2..6873f76779 100644
--- a/src/ML-HDNNP/pair_hdnnp.cpp
+++ b/src/ML-HDNNP/pair_hdnnp.cpp
@@ -36,17 +36,17 @@
 using namespace LAMMPS_NS;
 
 static const char cite_user_hdnnp_package[] =
-    "ML-HDNNP package: 10.1021/acs.jctc.8b00770\n\n"
+    "ML-HDNNP package: doi:10.1021/acs.jctc.8b00770\n\n"
     "@Article{Singraber19,\n"
     " author = {Singraber, Andreas and Behler, J{\"o}rg and Dellago, Christoph},\n"
-    " title = {Library-{{Based LAMMPS Implementation}} of {{High}}-{{Dimensional Neural Network "
-    "Potentials}}},\n"
+    " title = {Library-Based {LAMMPS} Implementation of High-Dimensional\n"
+    "    Neural Network Potentials},\n"
     " year = {2019},\n"
     " month = mar,\n"
     " volume = {15},\n"
     " pages = {1827--1840},\n"
     " doi = {10.1021/acs.jctc.8b00770},\n"
-    " journal = {J.~Chem.~Theory~Comput.},\n"
+    " journal = {J.~Chem.\\ Theory Comput.},\n"
     " number = {3}\n"
     "}\n\n";
 
diff --git a/src/ML-IAP/mliap_descriptor_snap.h b/src/ML-IAP/mliap_descriptor_snap.h
index b49ff6d2cc..2939252629 100644
--- a/src/ML-IAP/mliap_descriptor_snap.h
+++ b/src/ML-IAP/mliap_descriptor_snap.h
@@ -42,8 +42,8 @@ class MLIAPDescriptorSNAP : public MLIAPDescriptor {
   int switchinnerflag;
   double rfac0, rmin0;
 
-  double* sinnerelem;
-  double* dinnerelem;
+  double *sinnerelem;
+  double *dinnerelem;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/ML-IAP/mliap_model_python.cpp b/src/ML-IAP/mliap_model_python.cpp
index 8f88fb319d..50347cd4f5 100644
--- a/src/ML-IAP/mliap_model_python.cpp
+++ b/src/ML-IAP/mliap_model_python.cpp
@@ -19,6 +19,7 @@
 
 #include "mliap_model_python.h"
 
+#include "comm.h"
 #include "error.h"
 #include "lmppython.h"
 #include "mliap_data.h"
@@ -104,7 +105,7 @@ void MLIAPModelPython::read_coeffs(char *fname)
   if (loaded) {
     this->connect_param_counts();
   } else {
-    utils::logmesg(lmp, "Loading python model deferred.\n");
+    if (comm->me == 0) utils::logmesg(lmp, "Loading python model deferred.\n");
   }
 }
 
diff --git a/src/ML-POD/compute_podfit.cpp b/src/ML-POD/compute_podfit.cpp
index e0116fdf3b..cbf1228a6d 100644
--- a/src/ML-POD/compute_podfit.cpp
+++ b/src/ML-POD/compute_podfit.cpp
@@ -1,5 +1,5 @@
-/***************************************************************************                               
-                           CESMIX-MIT Project  
+/***************************************************************************                 
+               CESMIX-MIT Project  
  
  Contributing authors: Ngoc-Cuong Nguyen (cuongng@mit.edu, exapde@gmail.com)
  ***************************************************************************/
@@ -7,7 +7,6 @@
 #ifndef __COMPUTEPODFIT
 #define __COMPUTEPODFIT
 
-//#include "pod.h"
 #include "compute_podfit.h"
 
 #include "atom.h"
@@ -48,37 +47,37 @@ enum{SCALAR,VECTOR,ARRAY};
 
 CPODFIT::CPODFIT(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg),  podptr(nullptr)
-{     
-    if (narg < 5) error->all(FLERR,"Illegal compute podfit command");
-      
-    std::string pod_file = std::string(arg[3]);  // pod input file
-    std::string data_file = std::string(arg[4]); // data input file           
-    std::string coeff_file;                       // coefficient input file           
-      
-    if (narg > 5)
-        coeff_file = std::string(arg[5]); // coefficient input file           
-    else
-        coeff_file = "";
+{   
+  if (narg < 5) error->all(FLERR,"Illegal compute podfit command");
     
-    podptr = new CPOD(lmp, pod_file, coeff_file);
-    this->read_data_files(data_file, podptr->pod.species);       
+  std::string pod_file = std::string(arg[3]);  // pod input file
+  std::string data_file = std::string(arg[4]); // data input file       
+  std::string coeff_file;             // coefficient input file       
     
-    if ((int) traindata.data_path.size() > 1) 
-        this->allocate_memory(traindata);    
-    else if ((int) testdata.data_path.size() > 1)
-        this->allocate_memory(testdata);    
-                
-    // get POD coefficients from an input file           
-    if (coeff_file != "") podptr->podArrayCopy(desc.c, podptr->pod.coeff, podptr->pod.nd);        
+  if (narg > 5)
+    coeff_file = std::string(arg[5]); // coefficient input file       
+  else
+    coeff_file = "";
+  
+  podptr = new CPOD(lmp, pod_file, coeff_file);
+  this->read_data_files(data_file, podptr->pod.species);     
+  
+  if ((int) traindata.data_path.size() > 1) 
+    this->allocate_memory(traindata);  
+  else if ((int) testdata.data_path.size() > 1)
+    this->allocate_memory(testdata);  
+        
+  // get POD coefficients from an input file       
+  if (coeff_file != "") podptr->podArrayCopy(desc.c, podptr->pod.coeff, podptr->pod.nd);    
 }
   
-// destructor        
+// destructor    
 CPODFIT::~CPODFIT()
 {
-    traindata.freememory(1);
-    testdata.freememory(1);
-    desc.freememory(1);
-    nb.freememory(1);
+  traindata.freememory(1);
+  testdata.freememory(1);
+  desc.freememory(1);
+  nb.freememory(1);
 }
 
 void CPODFIT::init()
@@ -87,44 +86,44 @@ void CPODFIT::init()
   //cout<<modify->get_compute_by_style("podfit").size()<<endl;
   
   if (force->pair == nullptr)
-    error->all(FLERR,"Compute podfit requires a pair style be defined");
+  error->all(FLERR,"Compute podfit requires a pair style be defined");
 
   // need an occasional full neighbor list
   neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
 
   if (modify->get_compute_by_style("podfit").size() > 1 && comm->me == 0)
-    error->warning(FLERR,"More than one compute podfit");
+  error->warning(FLERR,"More than one compute podfit");
   
 //   memory->create(coeff, podptr->pod.nd, podptr->pod.nelements+1, "podfit:coeff");
 //   for (int i=0; i<podptr->pod.nd; i++)
-//       coeff[i][0] = 0.0;  
+//     coeff[i][0] = 0.0;  
 //   array = coeff;  
   
 //   // find compute for reference energy
 //   std::string id_pe = std::string("thermo_pe");
 //   int ipe = modify->find_compute(id_pe);
 //   if (ipe == -1)
-//     error->all(FLERR,"compute thermo_pe does not exist.");
+//   error->all(FLERR,"compute thermo_pe does not exist.");
 //   c_pe = modify->compute[ipe];
   
-    // compute POD coefficients using least-squares method
-    this->least_squares_fit(traindata);
-    
-    // calculate errors for the training data set
-    if ((traindata.training_analysis) && ((int) traindata.data_path.size() > 1) )
-        this->error_analsysis(traindata, desc.c);    
-    
-    // calculate errors for the test data set
-    if ((testdata.test_analysis) && ((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path)) 
-        this->error_analsysis(testdata, desc.c);    
-    
-    // calculate energy and force for the training data set
-    if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1) )
-        this->energyforce_calculation(traindata, desc.c);   
-    
-    // calculate energy and force for the test data set
-    if ((testdata.test_calculation) && ((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path) )
-        this->energyforce_calculation(testdata, desc.c);         
+  // compute POD coefficients using least-squares method
+  this->least_squares_fit(traindata);
+  
+  // calculate errors for the training data set
+  if ((traindata.training_analysis) && ((int) traindata.data_path.size() > 1) )
+    this->error_analsysis(traindata, desc.c);  
+  
+  // calculate errors for the test data set
+  if ((testdata.test_analysis) && ((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path)) 
+    this->error_analsysis(testdata, desc.c);  
+  
+  // calculate energy and force for the training data set
+  if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1) )
+    this->energyforce_calculation(traindata, desc.c);   
+  
+  // calculate energy and force for the test data set
+  if ((testdata.test_calculation) && ((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path) )
+    this->energyforce_calculation(testdata, desc.c);     
 }
 
 /* ---------------------------------------------------------------------- */
@@ -136,369 +135,369 @@ void CPODFIT::init_list(int /*id*/, NeighList *ptr)
 
 void CPODFIT::compute_array()
 {
-//     // compute POD coefficients using least-squares method
-//     this->least_squares_fit(traindata);
-//     
-//     // calculate errors for the training data set
-//     if ((traindata.training_analysis) && ((int) traindata.data_path.size() > 1) )
-//         this->error_analsysis(traindata, desc.c);    
-//     
-//     // calculate errors for the test data set
-//     if ((testdata.test_analysis) && ((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path)) 
-//         this->error_analsysis(testdata, desc.c);    
-//     
-//     // calculate energy and force for the training data set
-//     if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1) )
-//         this->energyforce_calculation(traindata, desc.c);   
-//     
-//     // calculate energy and force for the test data set
-//     if ((testdata.test_calculation) && ((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path) )
-//         this->energyforce_calculation(testdata, desc.c);       
+//   // compute POD coefficients using least-squares method
+//   this->least_squares_fit(traindata);
+//   
+//   // calculate errors for the training data set
+//   if ((traindata.training_analysis) && ((int) traindata.data_path.size() > 1) )
+//     this->error_analsysis(traindata, desc.c);  
+//   
+//   // calculate errors for the test data set
+//   if ((testdata.test_analysis) && ((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path)) 
+//     this->error_analsysis(testdata, desc.c);  
+//   
+//   // calculate energy and force for the training data set
+//   if ((traindata.training_calculation) && ((int) traindata.data_path.size() > 1) )
+//     this->energyforce_calculation(traindata, desc.c);   
+//   
+//   // calculate energy and force for the test data set
+//   if ((testdata.test_calculation) && ((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path) )
+//     this->energyforce_calculation(testdata, desc.c);     
 }
 
 template <typename T> void CPODFIT::writearray2file(const char* filename, T *a, int N, int backend)
 {
-    if (N>0) {        
-        // Open file to read
-        ofstream out(filename, ios::out | ios::binary);
+  if (N>0) {    
+    // Open file to read
+    ofstream out(filename, ios::out | ios::binary);
 
-        if (!out) {
-            error->all(FLERR,"Unable to open file ");                        
-        }
-
-        if (backend==2) { //GPU
-#ifdef  USE_CUDA                        
-            T *a_host;            
-            a_host = (T*) malloc (sizeof (T)*N);            
-            
-            // transfer data from GPU to CPU to save in a file
-            cudaMemcpy(&a_host[0], &a[0], N*sizeof(T), cudaMemcpyDeviceToHost);    
-            
-            out.write( reinterpret_cast<char*>( &a_host[0] ), sizeof(T) * N );
-            
-            free(a_host);
-#endif            
-        }
-        else 
-            out.write( reinterpret_cast<char*>( &a[0] ), sizeof(T) * N );                    
-        
-        out.close();
+    if (!out) {
+      error->all(FLERR,"Unable to open file ");            
     }
+
+    if (backend==2) { //GPU
+#ifdef  USE_CUDA            
+      T *a_host;      
+      a_host = (T*) malloc (sizeof (T)*N);      
+      
+      // transfer data from GPU to CPU to save in a file
+      cudaMemcpy(&a_host[0], &a[0], N*sizeof(T), cudaMemcpyDeviceToHost);  
+      
+      out.write( reinterpret_cast<char*>( &a_host[0] ), sizeof(T) * N );
+      
+      free(a_host);
+#endif      
+    }
+    else 
+      out.write( reinterpret_cast<char*>( &a[0] ), sizeof(T) * N );          
+    
+    out.close();
+  }
 }
 
 bool CPODFIT::is_a_number(std::string line)
-{    
-    return isdigit(line.at(0));
+{  
+  return isdigit(line.at(0));
 }
 
 void CPODFIT::read_data_file(double *fitting_weights, std::string &file_format, std::string &file_extension, 
-        std::string &test_path, std::string &training_path, std::string data_file)
+    std::string &test_path, std::string &training_path, std::string data_file)
 {
-    std::ifstream file_in(data_file);
-    if (!file_in) error->all(FLERR,"Error: Data input file is not found");             
-    
-    std::string line;        
-    while (std::getline(file_in, line)) // Read next line to `line`, stop if no more lines.
-    {                                            
-        if (line != "") {
-            std::string s, s2;
-            double d;
-            
-            std::istringstream ss_line(line);                                    
-            ss_line >> s;
-                                    
-            if (s == "fitting_weight_energy") {
-                ss_line >> d;           
-                fitting_weights[0] = d;               
-            }
-            else if (s == "fitting_weight_force") {
-                ss_line >> d;           
-                fitting_weights[1] = d;               
-            }
-            else if (s == "fitting_weight_stress") {
-                ss_line >> d;           
-                fitting_weights[2] = d;               
-            }
-            else if (s == "error_analysis_for_training_data_set") {
-                ss_line >> d;           
-                fitting_weights[3] = d;               
-            }
-            else if (s == "error_analysis_for_test_data_set") {
-                ss_line >> d;           
-                fitting_weights[4] = d;               
-            }
-            else if (s == "energy_force_calculation_for_training_data_set") {
-                ss_line >> d;           
-                fitting_weights[5] = d;               
-            }
-            else if (s == "energy_force_calculation_for_test_data_set") {
-                ss_line >> d;           
-                fitting_weights[6] = d;               
-            }
-            else if (s == "percentage_training_data_set") {
-                ss_line >> d;           
-                fitting_weights[7] = d;               
-            }
-            else if (s == "percentage_test_data_set") {
-                ss_line >> d;           
-                fitting_weights[8] = d;               
-            }
-            else if (s == "randomize_training_data_set") {
-                ss_line >> d;           
-                fitting_weights[9] = d;               
-            }
-            else if (s == "randomize_test_data_set") {
-                ss_line >> d;           
-                fitting_weights[10] = d;               
-            }
-            else if (s != "#") {
-                ss_line >> s2;                
-                if (s == "file_format") file_format = s2;
-                if (s == "file_extension") file_extension = s2;
-                if (s == "path_to_training_data_set") {
-                    training_path = s2;                    
-                    while(ss_line >> s2){    
-                        training_path = training_path + " " + s2;   
-                    }                        
-                    //training_path.erase(std::remove(training_path.begin(), training_path.end(), '"'), training_path.end());                                        
-                    training_path.erase(training_path.begin());                    
-                    training_path.erase(training_path.end()-1);                                        
-                }                
-                if (s == "path_to_test_data_set") {
-                    test_path = s2;    
-                    while (ss_line >> s2) {             
-                        test_path = test_path + " " + s2;
-                    }
-                    //test_path.erase(remove(test_path.begin(), test_path.end(), '"'), test_path.end());
-                    test_path.erase(test_path.begin());                    
-                    test_path.erase(test_path.end()-1);                                        
-                }
-            }
+  std::ifstream file_in(data_file);
+  if (!file_in) error->all(FLERR,"Error: Data input file is not found");       
+  
+  std::string line;    
+  while (std::getline(file_in, line)) // Read next line to `line`, stop if no more lines.
+  {                      
+    if (line != "") {
+      std::string s, s2;
+      double d;
+      
+      std::istringstream ss_line(line);                  
+      ss_line >> s;
+                  
+      if (s == "fitting_weight_energy") {
+        ss_line >> d;       
+        fitting_weights[0] = d;         
+      }
+      else if (s == "fitting_weight_force") {
+        ss_line >> d;       
+        fitting_weights[1] = d;         
+      }
+      else if (s == "fitting_weight_stress") {
+        ss_line >> d;       
+        fitting_weights[2] = d;         
+      }
+      else if (s == "error_analysis_for_training_data_set") {
+        ss_line >> d;       
+        fitting_weights[3] = d;         
+      }
+      else if (s == "error_analysis_for_test_data_set") {
+        ss_line >> d;       
+        fitting_weights[4] = d;         
+      }
+      else if (s == "energy_force_calculation_for_training_data_set") {
+        ss_line >> d;       
+        fitting_weights[5] = d;         
+      }
+      else if (s == "energy_force_calculation_for_test_data_set") {
+        ss_line >> d;       
+        fitting_weights[6] = d;         
+      }
+      else if (s == "percentage_training_data_set") {
+        ss_line >> d;       
+        fitting_weights[7] = d;         
+      }
+      else if (s == "percentage_test_data_set") {
+        ss_line >> d;       
+        fitting_weights[8] = d;         
+      }
+      else if (s == "randomize_training_data_set") {
+        ss_line >> d;       
+        fitting_weights[9] = d;         
+      }
+      else if (s == "randomize_test_data_set") {
+        ss_line >> d;       
+        fitting_weights[10] = d;         
+      }
+      else if (s != "#") {
+        ss_line >> s2;        
+        if (s == "file_format") file_format = s2;
+        if (s == "file_extension") file_extension = s2;
+        if (s == "path_to_training_data_set") {
+          training_path = s2;          
+          while(ss_line >> s2){  
+            training_path = training_path + " " + s2;   
+          }            
+          //training_path.erase(std::remove(training_path.begin(), training_path.end(), '"'), training_path.end());                    
+          training_path.erase(training_path.begin());          
+          training_path.erase(training_path.end()-1);                    
+        }        
+        if (s == "path_to_test_data_set") {
+          test_path = s2;  
+          while (ss_line >> s2) {       
+            test_path = test_path + " " + s2;
+          }
+          //test_path.erase(remove(test_path.begin(), test_path.end(), '"'), test_path.end());
+          test_path.erase(test_path.begin());          
+          test_path.erase(test_path.end()-1);                    
         }
-    }        
-    file_in.close();
-    
-    std::cout<<"**************** Begin of Data File ****************"<<std::endl;
-    std::cout<<"file format: "<<file_format<<std::endl;
-    std::cout<<"file extension: "<<file_extension<<std::endl;
-    std::cout<<"path to training data set: "<<training_path<<std::endl;
-    std::cout<<"path to test data set: "<<test_path<<std::endl;    
-    std::cout<<"training percentage: "<<fitting_weights[7]<<std::endl;
-    std::cout<<"test percentage: "<<fitting_weights[8]<<std::endl;
-    std::cout<<"randomize training data set: "<<fitting_weights[9]<<std::endl;
-    std::cout<<"randomize test data set: "<<fitting_weights[10]<<std::endl;
-    std::cout<<"error analysis for training data set: "<<fitting_weights[3]<<std::endl;
-    std::cout<<"error analysis for test data set: "<<fitting_weights[4]<<std::endl;
-    std::cout<<"energy/force calculation for training data set: "<<fitting_weights[5]<<std::endl;
-    std::cout<<"energy/force calculation for test data set: "<<fitting_weights[6]<<std::endl;
-    std::cout<<"fitting weight for energy: "<<fitting_weights[0]<<std::endl;
-    std::cout<<"fitting weight for force: "<<fitting_weights[1]<<std::endl;
-    std::cout<<"fitting weight for stress: "<<fitting_weights[2]<<std::endl;    
-    std::cout<<"**************** End of Data File ****************"<<std::endl<<std::endl;
+      }
+    }
+  }    
+  file_in.close();
+  
+  std::cout<<"**************** Begin of Data File ****************"<<std::endl;
+  std::cout<<"file format: "<<file_format<<std::endl;
+  std::cout<<"file extension: "<<file_extension<<std::endl;
+  std::cout<<"path to training data set: "<<training_path<<std::endl;
+  std::cout<<"path to test data set: "<<test_path<<std::endl;  
+  std::cout<<"training percentage: "<<fitting_weights[7]<<std::endl;
+  std::cout<<"test percentage: "<<fitting_weights[8]<<std::endl;
+  std::cout<<"randomize training data set: "<<fitting_weights[9]<<std::endl;
+  std::cout<<"randomize test data set: "<<fitting_weights[10]<<std::endl;
+  std::cout<<"error analysis for training data set: "<<fitting_weights[3]<<std::endl;
+  std::cout<<"error analysis for test data set: "<<fitting_weights[4]<<std::endl;
+  std::cout<<"energy/force calculation for training data set: "<<fitting_weights[5]<<std::endl;
+  std::cout<<"energy/force calculation for test data set: "<<fitting_weights[6]<<std::endl;
+  std::cout<<"fitting weight for energy: "<<fitting_weights[0]<<std::endl;
+  std::cout<<"fitting weight for force: "<<fitting_weights[1]<<std::endl;
+  std::cout<<"fitting weight for stress: "<<fitting_weights[2]<<std::endl;  
+  std::cout<<"**************** End of Data File ****************"<<std::endl<<std::endl;
 }
 
 std::vector<std::string> CPODFIT::globVector(const std::string& pattern, std::vector<std::string> & files)
 {
-    glob_t glob_result;
-    glob(pattern.c_str(),GLOB_TILDE,NULL,&glob_result);
-    for(unsigned int i=0;i<glob_result.gl_pathc;++i){
-      std::string s = string(glob_result.gl_pathv[i]);
-      //std::cout << s << "\n";
-      files.push_back(s);
-    }
-    globfree(&glob_result);
-    return files;
+  glob_t glob_result;
+  glob(pattern.c_str(),GLOB_TILDE,NULL,&glob_result);
+  for(unsigned int i=0;i<glob_result.gl_pathc;++i){
+    std::string s = string(glob_result.gl_pathv[i]);
+    //std::cout << s << "\n";
+    files.push_back(s);
+  }
+  globfree(&glob_result);
+  return files;
 }
 
 void CPODFIT::get_exyz_files(std::vector<std::string>& files, std::string datapath, std::string extension)  
 {
-    std::vector<std::string> res = this->globVector(datapath + "/*." + extension, files);
+  std::vector<std::string> res = this->globVector(datapath + "/*." + extension, files);
 } 
 
 int CPODFIT::get_number_atom_exyz(std::vector<int>& num_atom, int& num_atom_sum, std::string file)  
 {
-    std::ifstream datafile(file);
-    if (!datafile) {/*error*/}    
-               
-    std::string line; 
-    int num_configs = 0;
-    num_atom_sum = 0;
-    while (std::getline(datafile, line)) // Read next line to `line`, stop if no more lines.
-    {
-        int d;
-        if (this->is_a_number(line)) {            
-            d = std::stoi(line);
-            num_atom.push_back(d);                                        
-            num_configs += 1;
-            num_atom_sum += d;
-        }        
+  std::ifstream datafile(file);
+  if (!datafile) {/*error*/}  
+         
+  std::string line; 
+  int num_configs = 0;
+  num_atom_sum = 0;
+  while (std::getline(datafile, line)) // Read next line to `line`, stop if no more lines.
+  {
+    int d;
+    if (this->is_a_number(line)) {      
+      d = std::stoi(line);
+      num_atom.push_back(d);                    
+      num_configs += 1;
+      num_atom_sum += d;
     }    
-    datafile.close();
-    
-    return num_configs;
+  }  
+  datafile.close();
+  
+  return num_configs;
 }
 
 int CPODFIT::get_number_atoms(std::vector<int>& num_atom, std::vector<int> &num_atom_sum, std::vector<int>& num_config, std::vector<std::string> training_files)  
 {
-    int nfiles = training_files.size(); // number of files
-    int d, n;
+  int nfiles = training_files.size(); // number of files
+  int d, n;
+  
+  for (int i=0; i<nfiles; i++) {
+    d = this->get_number_atom_exyz(num_atom, n, training_files[i]);  
+    num_config.push_back(d);  
+    num_atom_sum.push_back(n);  
+  }
     
-    for (int i=0; i<nfiles; i++) {
-        d = this->get_number_atom_exyz(num_atom, n, training_files[i]);  
-        num_config.push_back(d);  
-        num_atom_sum.push_back(n);  
-    }
-        
-    int num_atom_all = 0;
-    for (int i=0; i< (int) num_atom.size(); i++)
-        num_atom_all += num_atom[i];
-    
-    return num_atom_all;
+  int num_atom_all = 0;
+  for (int i=0; i< (int) num_atom.size(); i++)
+    num_atom_all += num_atom[i];
+  
+  return num_atom_all;
 }
 
 void CPODFIT::read_exyz_file(double *lattice, double *stress, double *energy, double *pos, double *forces, 
-        int *atomtype, std::string file, std::vector<std::string> species)  
+    int *atomtype, std::string file, std::vector<std::string> species)  
 {
-    std::ifstream datafile(file);
-    if (!datafile) {/*error*/}    
-               
-    std::string substr1 = "nergy";
-    //std::string substr2 = "ttice";
-    std::string substr3 = "tress";
-        
-    int cfi = 0, nat=0, k = 0, ns = species.size();
-    double d; 
+  std::ifstream datafile(file);
+  if (!datafile) {/*error*/}  
+         
+  std::string substr1 = "nergy";
+  //std::string substr2 = "ttice";
+  std::string substr3 = "tress";
     
-    std::string line;           
-    while (std::getline(datafile, line)) // Read next line to `line`, stop if no more lines.
-    {
-        if (line.substr(1,6) == "attice") {
-            int index1 = line.find(substr1);
-            //int index2 = line.find(substr2);
-            int index3 = line.find(substr3);
-                                    
-            if (line.substr(index1,6) == "nergy=") {      
-                std::string s1 = line.substr(index1+6,-1);
-                int ind = s1.find(" ");
-                energy[cfi] = stod(line.substr(index1+6,ind));
-            }
+  int cfi = 0, nat=0, k = 0, ns = species.size();
+  double d; 
+  
+  std::string line;       
+  while (std::getline(datafile, line)) // Read next line to `line`, stop if no more lines.
+  {
+    if (line.substr(1,6) == "attice") {
+      int index1 = line.find(substr1);
+      //int index2 = line.find(substr2);
+      int index3 = line.find(substr3);
+                  
+      if (line.substr(index1,6) == "nergy=") {    
+        std::string s1 = line.substr(index1+6,-1);
+        int ind = s1.find(" ");
+        energy[cfi] = stod(line.substr(index1+6,ind));
+      }
+      
+      //std::cout<<line<<std::endl;
+      if (line.substr(1,6) == "attice") {    
+        //std::string s1 = line.substr(0,-1);
+        int ind1 = line.find("\"");
+        int ind2 = line.find("\"",ind1+1);
+        std::istringstream ss(line.substr(ind1+1,ind2-ind1));  
+        //std::cout<<line.substr(ind1+1,ind2-ind1-1)<<std::endl;
+        k = 0;
+        while(ss >> d){      
+          lattice[k + 9*cfi] = d;
+          k += 1;
+        }        
+      }
+      
+      if (line.substr(index3,6) == "tress=") {    
+        std::string s1 = line.substr(index3+7,-1);
+        int ind = s1.find("\"");
+        std::istringstream ss(line.substr(index3+7,ind));  
+        k = 0;
+        while(ss >> d){      
+          stress[k + 9*cfi] = d;
+          k += 1;
+        }        
+      }
             
-            //std::cout<<line<<std::endl;
-            if (line.substr(1,6) == "attice") {      
-                //std::string s1 = line.substr(0,-1);
-                int ind1 = line.find("\"");
-                int ind2 = line.find("\"",ind1+1);
-                std::istringstream ss(line.substr(ind1+1,ind2-ind1));    
-                //std::cout<<line.substr(ind1+1,ind2-ind1-1)<<std::endl;
-                k = 0;
-                while(ss >> d){            
-                    lattice[k + 9*cfi] = d;
-                    k += 1;
-                }                
-            }
-            
-            if (line.substr(index3,6) == "tress=") {      
-                std::string s1 = line.substr(index3+7,-1);
-                int ind = s1.find("\"");
-                std::istringstream ss(line.substr(index3+7,ind));    
-                k = 0;
-                while(ss >> d){            
-                    stress[k + 9*cfi] = d;
-                    k += 1;
-                }                
-            }
-                        
-            cfi += 1;            
-        }
-        else if (!this->is_a_number(line)) {            
-            std::string s0;
-            std::istringstream ss(line);                        
-            ss >> s0;
-                    
-            for (int ii=0; ii<ns; ii++)
-                if (species[ii] == s0)
-                    atomtype[nat] = ii+1;
-                
-            k = 0;
-            while(ss >> d){            
-                if (k <=2 ) pos[k + 3*nat] = d;
-                if (k > 2 ) forces[k-3 + 3*nat] = d;
-                k += 1;
-            }          
-            nat += 1;             
-        }                
-    }    
-    datafile.close();    
+      cfi += 1;      
+    }
+    else if (!this->is_a_number(line)) {      
+      std::string s0;
+      std::istringstream ss(line);            
+      ss >> s0;
+          
+      for (int ii=0; ii<ns; ii++)
+        if (species[ii] == s0)
+          atomtype[nat] = ii+1;
+        
+      k = 0;
+      while(ss >> d){      
+        if (k <=2 ) pos[k + 3*nat] = d;
+        if (k > 2 ) forces[k-3 + 3*nat] = d;
+        k += 1;
+      }      
+      nat += 1;       
+    }        
+  }  
+  datafile.close();  
 }
 
 void CPODFIT::get_data(datastruct &data, std::vector<std::string> species)
-{    
-    this->get_exyz_files(data.data_files, data.data_path, data.file_extension);
-    data.num_atom_sum = this->get_number_atoms(data.num_atom, data.num_atom_each_file, data.num_config, data.data_files);            
-    data.num_config_sum = data.num_atom.size();
+{  
+  this->get_exyz_files(data.data_files, data.data_path, data.file_extension);
+  data.num_atom_sum = this->get_number_atoms(data.num_atom, data.num_atom_each_file, data.num_config, data.data_files);      
+  data.num_config_sum = data.num_atom.size();
+  
+  std::cout<<"data file   |  number of configurations   |   number of atoms "<<std::endl;
+  for (int i=0; i< (int) data.data_files.size(); i++) {
+    string filename = data.data_files[i].substr(data.data_path.size()+1,data.data_files[i].size());
+    data.filenames.push_back(filename.c_str());                    
+    std::cout<<data.filenames[i]<<"   |   "<<data.num_config[i]<<"   |   "<<data.num_atom_each_file[i]<< std::endl;  
+    //std::cout<<data.data_files[i].substr(data.data_path.size()+1,data.data_files[i].size())<<std::endl;
+  }  
+  std::cout << "number of files: " <<data.data_files.size() << std::endl;   
+  std::cout << "number of configurations in all files: " <<data.num_config_sum << std::endl;   
+  std::cout << "number of atoms in all files: " <<data.num_atom_sum << std::endl;     
+  
+  int n = data.num_config_sum;
+  data.lattice = (double *) malloc(9*n*sizeof(double));
+  data.stress = (double *) malloc(9*n*sizeof(double));
+  data.energy = (double *) malloc(n*sizeof(double));  
+  n = data.num_atom_sum;
+  data.position = (double *) malloc(3*n*sizeof(double));
+  data.force = (double *) malloc(3*n*sizeof(double));
+  data.atomtype = (int *) malloc(n*sizeof(int));  
+  
+  int nfiles = data.data_files.size(); // number of files  
+  int nconfigs = 0;
+  int natoms = 0;
+  for (int i=0; i<nfiles; i++) {    
+    this->read_exyz_file(&data.lattice[9*nconfigs], &data.stress[9*nconfigs], &data.energy[nconfigs], 
+        &data.position[3*natoms], &data.force[3*natoms], &data.atomtype[natoms], 
+        data.data_files[i], species);      
+    nconfigs += data.num_config[i];
+    natoms += data.num_atom_each_file[i];
+  }  
+  
+  int len = data.num_atom.size();
+  data.num_atom_min = podptr->podArrayMin(&data.num_atom[0], len);  
+  data.num_atom_max = podptr->podArrayMax(&data.num_atom[0], len);  
+  data.num_atom_cumsum.resize(len+1);
+  podptr->podCumsum(&data.num_atom_cumsum[0], &data.num_atom[0], len+1); 
+  
+  data.num_config_cumsum.resize(nfiles+1);
+  podptr->podCumsum(&data.num_config_cumsum[0], &data.num_config[0], nfiles+1); 
+  
+  // convert all structures to triclinic system
+  int dim = 3;
+  double Qmat[dim*dim];
+  for (int ci=0; ci<len; ci++) {    
+    int natom = data.num_atom[ci];
+    int natom_cumsum = data.num_atom_cumsum[ci];  
+    double *x = &data.position[dim*natom_cumsum];
+    double *f = &data.force[dim*natom_cumsum]; 
+    double *lattice = &data.lattice[9*ci];
+    double *a1 = &lattice[0];
+    double *a2 = &lattice[3];
+    double *a3 = &lattice[6];
     
-    std::cout<<"data file     |    number of configurations     |     number of atoms "<<std::endl;
-    for (int i=0; i< (int) data.data_files.size(); i++) {
-        string filename = data.data_files[i].substr(data.data_path.size()+1,data.data_files[i].size());
-        data.filenames.push_back(filename.c_str());                                        
-        std::cout<<data.filenames[i]<<"   |   "<<data.num_config[i]<<"   |   "<<data.num_atom_each_file[i]<< std::endl;  
-        //std::cout<<data.data_files[i].substr(data.data_path.size()+1,data.data_files[i].size())<<std::endl;
-    }    
-    std::cout << "number of files: " <<data.data_files.size() << std::endl;   
-    std::cout << "number of configurations in all files: " <<data.num_config_sum << std::endl;   
-    std::cout << "number of atoms in all files: " <<data.num_atom_sum << std::endl;       
+    podptr->matrix33_inverse(Qmat, a1, a2, a3);   
+    podptr->triclinic_lattice_conversion(a1, a2, a3, a1, a2, a3);                 
+    podptr->matrix33_multiplication(Qmat, lattice, Qmat, dim);         
+    podptr->matrix33_multiplication(x, Qmat, x, natom);   
+    podptr->matrix33_multiplication(f, Qmat, f, natom);   
+  }
     
-    int n = data.num_config_sum;
-    data.lattice = (double *) malloc(9*n*sizeof(double));
-    data.stress = (double *) malloc(9*n*sizeof(double));
-    data.energy = (double *) malloc(n*sizeof(double));    
-    n = data.num_atom_sum;
-    data.position = (double *) malloc(3*n*sizeof(double));
-    data.force = (double *) malloc(3*n*sizeof(double));
-    data.atomtype = (int *) malloc(n*sizeof(int));    
-    
-    int nfiles = data.data_files.size(); // number of files    
-    int nconfigs = 0;
-    int natoms = 0;
-    for (int i=0; i<nfiles; i++) {        
-        this->read_exyz_file(&data.lattice[9*nconfigs], &data.stress[9*nconfigs], &data.energy[nconfigs], 
-                &data.position[3*natoms], &data.force[3*natoms], &data.atomtype[natoms], 
-                data.data_files[i], species);          
-        nconfigs += data.num_config[i];
-        natoms += data.num_atom_each_file[i];
-    }    
-    
-    int len = data.num_atom.size();
-    data.num_atom_min = podptr->podArrayMin(&data.num_atom[0], len);    
-    data.num_atom_max = podptr->podArrayMax(&data.num_atom[0], len);    
-    data.num_atom_cumsum.resize(len+1);
-    podptr->podCumsum(&data.num_atom_cumsum[0], &data.num_atom[0], len+1); 
-    
-    data.num_config_cumsum.resize(nfiles+1);
-    podptr->podCumsum(&data.num_config_cumsum[0], &data.num_config[0], nfiles+1); 
-    
-    // convert all structures to triclinic system
-    int dim = 3;
-    double Qmat[dim*dim];
-    for (int ci=0; ci<len; ci++) {        
-        int natom = data.num_atom[ci];
-        int natom_cumsum = data.num_atom_cumsum[ci];    
-        double *x = &data.position[dim*natom_cumsum];
-        double *f = &data.force[dim*natom_cumsum]; 
-        double *lattice = &data.lattice[9*ci];
-        double *a1 = &lattice[0];
-        double *a2 = &lattice[3];
-        double *a3 = &lattice[6];
-        
-        podptr->matrix33_inverse(Qmat, a1, a2, a3);     
-        podptr->triclinic_lattice_conversion(a1, a2, a3, a1, a2, a3);                               
-        podptr->matrix33_multiplication(Qmat, lattice, Qmat, dim);                 
-        podptr->matrix33_multiplication(x, Qmat, x, natom);     
-        podptr->matrix33_multiplication(f, Qmat, f, natom);     
-    }
-        
-    std::cout << "minimum number of atoms: " <<data.num_atom_min << std::endl;   
-    std::cout << "maximum number of atoms: " <<data.num_atom_max << std::endl;   
+  std::cout << "minimum number of atoms: " <<data.num_atom_min << std::endl;   
+  std::cout << "maximum number of atoms: " <<data.num_atom_max << std::endl;   
 }
 
 std::vector<int> CPODFIT::linspace(int start_in, int end_in, int num_in)
@@ -514,987 +513,965 @@ std::vector<int> CPODFIT::linspace(int start_in, int end_in, int num_in)
   
   if (num == 0) { return linspaced; }
   if (num == 1) 
-    {
-      elm = (int) std::round(start);
-      linspaced.push_back(elm);
-      return linspaced;
-    }
+  {
+    elm = (int) std::round(start);
+    linspaced.push_back(elm);
+    return linspaced;
+  }
 
   double delta = (end - start) / (num - 1);
 
   for(int i=0; i < num-1; ++i)
-    {
-      elm = (int) std::round(start + delta * i);
-      linspaced.push_back(elm);
-    }
+  {
+    elm = (int) std::round(start + delta * i);
+    linspaced.push_back(elm);
+  }
   
   elm = (int) std::round(end);
   linspaced.push_back(elm); 
-                            
+              
   return linspaced;
 }
 
 std::vector<int> CPODFIT::shuffle(int start_in, int end_in, int num_in)
 {
-    int sz = end_in - start_in + 1;    
-    std::vector<int> myvector(sz);
+  int sz = end_in - start_in + 1;  
+  std::vector<int> myvector(sz);
 
-    for (int i = 0; i<sz; i++)
-        myvector[i] = start_in + i;
+  for (int i = 0; i<sz; i++)
+    myvector[i] = start_in + i;
 
-//     auto rng = std::default_random_engine {};
-//     std::shuffle (myvector.begin(), myvector.end(), rng);    
-    unsigned seed = std::chrono::system_clock::now().time_since_epoch().count();
-    std::shuffle (myvector.begin(), myvector.end(), std::default_random_engine(seed));
-    
-    std::vector<int> shuffle_vec(num_in);
-    for (int i = 0; i<num_in; i++)
-        shuffle_vec[i] = myvector[i];    
-    
-    return shuffle_vec;
-}    
+//   auto rng = std::default_random_engine {};
+//   std::shuffle (myvector.begin(), myvector.end(), rng);  
+  unsigned seed = std::chrono::system_clock::now().time_since_epoch().count();
+  std::shuffle (myvector.begin(), myvector.end(), std::default_random_engine(seed));
+  
+  std::vector<int> shuffle_vec(num_in);
+  for (int i = 0; i<num_in; i++)
+    shuffle_vec[i] = myvector[i];  
+  
+  return shuffle_vec;
+}  
   
 std::vector<int> CPODFIT::select(int n, double percentage, int randomize)
 {
-    std::vector<int> selected;
-        
-    int m = (int) std::round(n*percentage);    
-    m = PODMAX(m, 1);
+  std::vector<int> selected;
     
-    selected = (randomize==1) ? this->shuffle(1, n, m) : this->linspace(1, n, m);
-        
-    return selected;
+  int m = (int) std::round(n*percentage);  
+  m = PODMAX(m, 1);
+  
+  selected = (randomize==1) ? this->shuffle(1, n, m) : this->linspace(1, n, m);
+    
+  return selected;
 }
 
 void CPODFIT::select_data(datastruct &newdata, datastruct data)
 {
-    double percentage = data.percentage;
-    int randomize = data.randomize;        
-        
-    if (randomize==1) 
-        std::cout << "Select " <<data.percentage*100 <<" percent of the data set at random using shuffle"<< std::endl;   
-    else 
-        std::cout << "Select " <<data.percentage*100 <<" percent of the data set deterministically using linspace"<< std::endl;   
-
-    int nfiles = data.data_files.size();    // number of files    
-    std::vector<std::vector<int>> selected(nfiles);
-
-    newdata.num_config.resize(nfiles);    
-    newdata.num_config_cumsum.resize(nfiles+1);
-    newdata.num_atom_each_file.resize(nfiles);  
+  double percentage = data.percentage;
+  int randomize = data.randomize;    
     
-    for (int file = 0; file < nfiles; file++) {   
-        //cout<<data.filenames[file]<<endl;
-        int nconfigs = data.num_config[file];
-        selected[file] = select(nconfigs, percentage, randomize);        
-        int ns = (int) selected[file].size(); // number of selected configurations     
-//         cout<<nconfigs<<"  "<<ns<<endl;
-//         for (int ii=0; ii < ns; ii++) 
-//             cout<<selected[file][ii]<<"  ";
-//         cout<<endl;
-        
-        newdata.num_config[file] = ns;     
-        int num_atom_sum = 0;
-        for (int ii=0; ii < ns; ii++) { // loop over each selected configuration in a file                                
-            int ci =  data.num_config_cumsum[file] + selected[file][ii] - 1;
-            int natom = data.num_atom[ci];    
-            newdata.num_atom.push_back(natom);                                        
-            num_atom_sum += natom; 
-        }            
-        newdata.num_atom_each_file[file] = num_atom_sum;  
-    }    
-    int len = newdata.num_atom.size();
-    newdata.num_atom_min = podptr->podArrayMin(&newdata.num_atom[0], len);    
-    newdata.num_atom_max = podptr->podArrayMax(&newdata.num_atom[0], len);    
-    newdata.num_atom_cumsum.resize(len+1);
-    podptr->podCumsum(&newdata.num_atom_cumsum[0], &newdata.num_atom[0], len+1); 
-    newdata.num_atom_sum = newdata.num_atom_cumsum[len];    
-    podptr->podCumsum(&newdata.num_config_cumsum[0], &newdata.num_config[0], nfiles+1);         
-    newdata.num_config_sum = newdata.num_atom.size();    
-    
-    int n = data.num_config_sum;
-    newdata.lattice = (double *) malloc(9*n*sizeof(double));
-    newdata.stress = (double *) malloc(9*n*sizeof(double));
-    newdata.energy = (double *) malloc(n*sizeof(double));    
-    n = data.num_atom_sum;
-    newdata.position = (double *) malloc(3*n*sizeof(double));
-    newdata.force = (double *) malloc(3*n*sizeof(double));
-    newdata.atomtype = (int *) malloc(n*sizeof(int));    
-        
-    int cn = 0, dim=3;
-    for (int file = 0; file < nfiles; file++) {           
-        int ns = (int) selected[file].size(); // number of selected configurations             
-        for (int ii=0; ii < ns; ii++) { // loop over each selected configuration in a file                                
-            int ci =  data.num_config_cumsum[file] + selected[file][ii] - 1;
-            int natom = data.num_atom[ci];    
-            int natom_cumsum = data.num_atom_cumsum[ci];    
-            
-            int natomnew = newdata.num_atom[cn];    
-            int natomnew_cumsum = newdata.num_atom_cumsum[cn];    
-            
-            if (natom != natomnew)
-                error->all(FLERR,"number of atoms in the new data set must be the same as that in the old data set.");                                
-                
-            int *atomtype = &data.atomtype[natom_cumsum];
-            double *position = &data.position[dim*natom_cumsum];
-            double *force = &data.force[dim*natom_cumsum];
-            
-            newdata.energy[cn] = data.energy[ci];
-            for (int j=0; j<9; j++) {
-                newdata.stress[j+9*cn] = data.stress[j+9*ci];
-                newdata.lattice[j+9*cn] = data.lattice[j+9*ci];
-            }
-                        
-            for (int na=0; na<natom; na++) {                
-                newdata.atomtype[na+natomnew_cumsum] = atomtype[na];
-                for (int j=0; j<dim; j++) {
-                    newdata.position[j + 3*na + dim*natomnew_cumsum] = position[j + 3*na];
-                    newdata.force[j + 3*na + dim*natomnew_cumsum] = force[j + 3*na];
-                }                                
-            }
-            cn += 1;
-        }                    
-    }        
-    
-    data.copydatainfo(newdata);    
+  if (randomize==1) 
+    std::cout << "Select " <<data.percentage*100 <<" percent of the data set at random using shuffle"<< std::endl;   
+  else 
+    std::cout << "Select " <<data.percentage*100 <<" percent of the data set deterministically using linspace"<< std::endl;   
 
-    std::cout<<"data file  | # configurations (selected) | # atoms (selected) | # configurations (original) | # atoms (original) "<<std::endl;
-    for (int i=0; i< (int) newdata.data_files.size(); i++) {
-        string filename = newdata.data_files[i].substr(newdata.data_path.size()+1,newdata.data_files[i].size());
-        newdata.filenames.push_back(filename.c_str());                                        
-        std::cout<<newdata.filenames[i]<<"   |   "<<newdata.num_config[i]<<"   |   "<<newdata.num_atom_each_file[i]<<"   |   "<<data.num_config[i]<<"   |   "<<data.num_atom_each_file[i]<< std::endl;  
-    }    
-    std::cout << "number of files: " <<newdata.data_files.size() << std::endl;   
-    std::cout << "number of configurations in all files (selected and original): " <<newdata.num_config_sum<<" and "<<data.num_config_sum << std::endl;   
-    std::cout << "number of atoms in all files (selected and original): "<<newdata.num_atom_sum <<" and "<< data.num_atom_sum << std::endl;          
+  int nfiles = data.data_files.size();  // number of files  
+  std::vector<std::vector<int>> selected(nfiles);
+
+  newdata.num_config.resize(nfiles);  
+  newdata.num_config_cumsum.resize(nfiles+1);
+  newdata.num_atom_each_file.resize(nfiles);  
+  
+  for (int file = 0; file < nfiles; file++) {   
+    //cout<<data.filenames[file]<<endl;
+    int nconfigs = data.num_config[file];
+    selected[file] = select(nconfigs, percentage, randomize);    
+    int ns = (int) selected[file].size(); // number of selected configurations   
+//     cout<<nconfigs<<"  "<<ns<<endl;
+//     for (int ii=0; ii < ns; ii++) 
+//       cout<<selected[file][ii]<<"  ";
+//     cout<<endl;
+    
+    newdata.num_config[file] = ns;   
+    int num_atom_sum = 0;
+    for (int ii=0; ii < ns; ii++) { // loop over each selected configuration in a file                
+      int ci =  data.num_config_cumsum[file] + selected[file][ii] - 1;
+      int natom = data.num_atom[ci];  
+      newdata.num_atom.push_back(natom);                    
+      num_atom_sum += natom; 
+    }      
+    newdata.num_atom_each_file[file] = num_atom_sum;  
+  }  
+  int len = newdata.num_atom.size();
+  newdata.num_atom_min = podptr->podArrayMin(&newdata.num_atom[0], len);  
+  newdata.num_atom_max = podptr->podArrayMax(&newdata.num_atom[0], len);  
+  newdata.num_atom_cumsum.resize(len+1);
+  podptr->podCumsum(&newdata.num_atom_cumsum[0], &newdata.num_atom[0], len+1); 
+  newdata.num_atom_sum = newdata.num_atom_cumsum[len];  
+  podptr->podCumsum(&newdata.num_config_cumsum[0], &newdata.num_config[0], nfiles+1);     
+  newdata.num_config_sum = newdata.num_atom.size();  
+  
+  int n = data.num_config_sum;
+  newdata.lattice = (double *) malloc(9*n*sizeof(double));
+  newdata.stress = (double *) malloc(9*n*sizeof(double));
+  newdata.energy = (double *) malloc(n*sizeof(double));  
+  n = data.num_atom_sum;
+  newdata.position = (double *) malloc(3*n*sizeof(double));
+  newdata.force = (double *) malloc(3*n*sizeof(double));
+  newdata.atomtype = (int *) malloc(n*sizeof(int));  
+    
+  int cn = 0, dim=3;
+  for (int file = 0; file < nfiles; file++) {       
+    int ns = (int) selected[file].size(); // number of selected configurations       
+    for (int ii=0; ii < ns; ii++) { // loop over each selected configuration in a file                
+      int ci =  data.num_config_cumsum[file] + selected[file][ii] - 1;
+      int natom = data.num_atom[ci];  
+      int natom_cumsum = data.num_atom_cumsum[ci];  
+      
+      int natomnew = newdata.num_atom[cn];  
+      int natomnew_cumsum = newdata.num_atom_cumsum[cn];  
+      
+      if (natom != natomnew)
+        error->all(FLERR,"number of atoms in the new data set must be the same as that in the old data set.");                
+        
+      int *atomtype = &data.atomtype[natom_cumsum];
+      double *position = &data.position[dim*natom_cumsum];
+      double *force = &data.force[dim*natom_cumsum];
+      
+      newdata.energy[cn] = data.energy[ci];
+      for (int j=0; j<9; j++) {
+        newdata.stress[j+9*cn] = data.stress[j+9*ci];
+        newdata.lattice[j+9*cn] = data.lattice[j+9*ci];
+      }
+            
+      for (int na=0; na<natom; na++) {        
+        newdata.atomtype[na+natomnew_cumsum] = atomtype[na];
+        for (int j=0; j<dim; j++) {
+          newdata.position[j + 3*na + dim*natomnew_cumsum] = position[j + 3*na];
+          newdata.force[j + 3*na + dim*natomnew_cumsum] = force[j + 3*na];
+        }                
+      }
+      cn += 1;
+    }          
+  }    
+  
+  data.copydatainfo(newdata);  
+
+  std::cout<<"data file  | # configurations (selected) | # atoms (selected) | # configurations (original) | # atoms (original) "<<std::endl;
+  for (int i=0; i< (int) newdata.data_files.size(); i++) {
+    string filename = newdata.data_files[i].substr(newdata.data_path.size()+1,newdata.data_files[i].size());
+    newdata.filenames.push_back(filename.c_str());                    
+    std::cout<<newdata.filenames[i]<<"   |   "<<newdata.num_config[i]<<"   |   "<<newdata.num_atom_each_file[i]<<"   |   "<<data.num_config[i]<<"   |   "<<data.num_atom_each_file[i]<< std::endl;  
+  }  
+  std::cout << "number of files: " <<newdata.data_files.size() << std::endl;   
+  std::cout << "number of configurations in all files (selected and original): " <<newdata.num_config_sum<<" and "<<data.num_config_sum << std::endl;   
+  std::cout << "number of atoms in all files (selected and original): "<<newdata.num_atom_sum <<" and "<< data.num_atom_sum << std::endl;      
 }
 
 void CPODFIT::read_data_files(std::string data_file, std::vector<std::string> species)
-{    
-    datastruct data;
-            
-    // read data input file to datastruct
-    this->read_data_file(data.fitting_weights, data.file_format, data.file_extension, 
-            testdata.data_path, data.data_path, data_file);
-        
-    data.training_analysis = (int) data.fitting_weights[3];
-    data.test_analysis = (int) data.fitting_weights[4];
-    data.training_calculation = (int) data.fitting_weights[5];
-    data.test_calculation = (int) data.fitting_weights[6];    
-    data.percentage = data.fitting_weights[7];    
-    data.randomize = (int) data.fitting_weights[9];    
+{  
+  datastruct data;
+      
+  // read data input file to datastruct
+  this->read_data_file(data.fitting_weights, data.file_format, data.file_extension, 
+      testdata.data_path, data.data_path, data_file);
     
-    data.copydatainfo(traindata); 
+  data.training_analysis = (int) data.fitting_weights[3];
+  data.test_analysis = (int) data.fitting_weights[4];
+  data.training_calculation = (int) data.fitting_weights[5];
+  data.test_calculation = (int) data.fitting_weights[6];  
+  data.percentage = data.fitting_weights[7];  
+  data.randomize = (int) data.fitting_weights[9];  
+  
+  data.copydatainfo(traindata); 
+  
+  if (data.percentage >= 1.0) {         
+    std::cout<<"**************** Begin of Training Data Set ****************"<<std::endl;    
+    if ((int) traindata.data_path.size() > 1) 
+      this->get_data(traindata, species);
+    else 
+      error->all(FLERR,"data set is not found");          
+    std::cout<<"**************** End of Training Data Set ****************"<<std::endl<<std::endl;          
+  }
+  else {
+    std::cout<<"**************** Begin of Training Data Set ****************"<<std::endl;    
+    if ((int) data.data_path.size() > 1) 
+      this->get_data(data, species);
+    else 
+      error->all(FLERR,"data set is not found");            
+    std::cout<<"**************** End of Training Data Set ****************"<<std::endl<<std::endl;          
     
-    if (data.percentage >= 1.0) {               
-        std::cout<<"**************** Begin of Training Data Set ****************"<<std::endl;        
-        if ((int) traindata.data_path.size() > 1) 
-            this->get_data(traindata, species);
-        else 
-            error->all(FLERR,"data set is not found");                    
-        std::cout<<"**************** End of Training Data Set ****************"<<std::endl<<std::endl;                    
-    }
-    else {
-        std::cout<<"**************** Begin of Training Data Set ****************"<<std::endl;        
-        if ((int) data.data_path.size() > 1) 
-            this->get_data(data, species);
-        else 
-            error->all(FLERR,"data set is not found");                      
-        std::cout<<"**************** End of Training Data Set ****************"<<std::endl<<std::endl;                    
-        
-        std::cout<<"**************** Begin of Select Training Data Set ****************"<<std::endl;
-        select_data(traindata, data);        
-        std::cout<<"**************** End of Select Training Data Set ****************"<<std::endl<<std::endl;
-        
-        data.freememory(1);
-    }
-         
-    if (((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path)) {
-        testdata.training = 0;
-        testdata.file_format = traindata.file_format;
-        testdata.file_extension = traindata.file_extension;      
-        testdata.training_analysis = traindata.training_analysis;
-        testdata.test_analysis = traindata.test_analysis;
-        testdata.training_calculation = traindata.training_calculation;
-        testdata.test_calculation = traindata.test_calculation;
-        testdata.percentage = traindata.fitting_weights[8];
-        testdata.randomize = (int) traindata.fitting_weights[10];        
-        std::cout<<"**************** Begin of Test Data Set ****************"<<std::endl;
-        this->get_data(testdata, species);
-        std::cout<<"**************** End of Test Data Set ****************"<<std::endl<<std::endl;    
-    }
-    else {
-        testdata.data_path = traindata.data_path;
-    }            
+    std::cout<<"**************** Begin of Select Training Data Set ****************"<<std::endl;
+    select_data(traindata, data);    
+    std::cout<<"**************** End of Select Training Data Set ****************"<<std::endl<<std::endl;
+    
+    data.freememory(1);
+  }
+     
+  if (((int) testdata.data_path.size() > 1) && (testdata.data_path != traindata.data_path)) {
+    testdata.training = 0;
+    testdata.file_format = traindata.file_format;
+    testdata.file_extension = traindata.file_extension;    
+    testdata.training_analysis = traindata.training_analysis;
+    testdata.test_analysis = traindata.test_analysis;
+    testdata.training_calculation = traindata.training_calculation;
+    testdata.test_calculation = traindata.test_calculation;
+    testdata.percentage = traindata.fitting_weights[8];
+    testdata.randomize = (int) traindata.fitting_weights[10];    
+    std::cout<<"**************** Begin of Test Data Set ****************"<<std::endl;
+    this->get_data(testdata, species);
+    std::cout<<"**************** End of Test Data Set ****************"<<std::endl<<std::endl;  
+  }
+  else {
+    testdata.data_path = traindata.data_path;
+  }      
 }
 
 int CPODFIT::latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx)
 {
-    int m=0, n=0, p=0;
-    if (pbc[0] == 1) m = (int) ceil(rcut/a1[0]);    
-    if (pbc[1] == 1) n = (int) ceil(rcut/a2[1]);    
-    if (pbc[2] == 1) p = (int) ceil(rcut/a3[2]);                
-        
-    // index for the center lattice
-    int ind = m + (2*m+1)*(n) + (2*m+1)*(2*n+1)*(p);
+  int m=0, n=0, p=0;
+  if (pbc[0] == 1) m = (int) ceil(rcut/a1[0]);  
+  if (pbc[1] == 1) n = (int) ceil(rcut/a2[1]);  
+  if (pbc[2] == 1) p = (int) ceil(rcut/a3[2]);        
     
-    // number of lattices
-    int nl = (2*m+1)*(2*n+1)*(2*p+1);            
-        
-    //y = zeros(3, nx*nl)
-    for (int j=0; j<3*nx; j++)
-        y[j] = x[j];
-    int q = nx;
-        
-    for (int i = 0; i < (2*p+1); i++)
-        for (int j = 0; j < (2*n+1); j++)
-            for (int k = 0; k < (2*m+1); k++) {
-                int ii = k + (2*m+1)*j + (2*m+1)*(2*n+1)*i;                
-                if (ii != ind) {                    
-                    double x0 = a1[0]*(k - m) + a2[0]*(j - n) + a3[0]*(i - p);
-                    double x1 = a1[1]*(k - m) + a2[1]*(j - n) + a3[1]*(i - p);
-                    double x2 = a1[2]*(k - m) + a2[2]*(j - n) + a3[2]*(i - p);       
-                    for (int jj=0; jj<nx; jj++) {
-                        y[0+3*q] = x0 + x[0+3*jj]; 
-                        y[1+3*q] = x1 + x[1+3*jj]; 
-                        y[2+3*q] = x2 + x[2+3*jj]; 
-                        q = q + 1;                               
-                    }
-                }
-            }                
+  // index for the center lattice
+  int ind = m + (2*m+1)*(n) + (2*m+1)*(2*n+1)*(p);
+  
+  // number of lattices
+  int nl = (2*m+1)*(2*n+1)*(2*p+1);      
     
-    //alist = zeros(Int32,nx*nl)
-    for (int i=0; i <nl; i++)
-        for (int j=0; j<nx; j++) 
-            alist[j + nx*i] = j;            
+  //y = zeros(3, nx*nl)
+  for (int j=0; j<3*nx; j++)
+    y[j] = x[j];
+  int q = nx;
     
-    return nl;
+  for (int i = 0; i < (2*p+1); i++)
+    for (int j = 0; j < (2*n+1); j++)
+      for (int k = 0; k < (2*m+1); k++) {
+        int ii = k + (2*m+1)*j + (2*m+1)*(2*n+1)*i;        
+        if (ii != ind) {          
+          double x0 = a1[0]*(k - m) + a2[0]*(j - n) + a3[0]*(i - p);
+          double x1 = a1[1]*(k - m) + a2[1]*(j - n) + a3[1]*(i - p);
+          double x2 = a1[2]*(k - m) + a2[2]*(j - n) + a3[2]*(i - p);     
+          for (int jj=0; jj<nx; jj++) {
+            y[0+3*q] = x0 + x[0+3*jj]; 
+            y[1+3*q] = x1 + x[1+3*jj]; 
+            y[2+3*q] = x2 + x[2+3*jj]; 
+            q = q + 1;                 
+          }
+        }
+      }        
+  
+  //alist = zeros(Int32,nx*nl)
+  for (int i=0; i <nl; i++)
+    for (int j=0; j<nx; j++) 
+      alist[j + nx*i] = j;      
+  
+  return nl;
 }
 
 int CPODFIT::podneighborlist(int *neighlist, int *numneigh, double *r, double rcutsq, int nx, int N, int dim)
 {
-    int k = 0;
-    for (int i = 0; i<nx; i++) {
-        double *ri = &r[i*dim];
-        int inc = 0;
-        for (int j=0; j<N; j++) {
-            double *rj = &r[dim*j];                        
-            double rijsq = (ri[0]-rj[0])*(ri[0]-rj[0]) + (ri[1]-rj[1])*(ri[1]-rj[1]) + (ri[2]-rj[2])*((ri[2]-rj[2]));
-            if  ((rijsq > 1e-12) && (rijsq <= rcutsq))  { 
-                inc += 1;                                
-                neighlist[k] = j;          
-                k += 1;                                                  
-            }
-        }
-        numneigh[i] = inc; 
+  int k = 0;
+  for (int i = 0; i<nx; i++) {
+    double *ri = &r[i*dim];
+    int inc = 0;
+    for (int j=0; j<N; j++) {
+      double *rj = &r[dim*j];            
+      double rijsq = (ri[0]-rj[0])*(ri[0]-rj[0]) + (ri[1]-rj[1])*(ri[1]-rj[1]) + (ri[2]-rj[2])*((ri[2]-rj[2]));
+      if  ((rijsq > 1e-12) && (rijsq <= rcutsq))  { 
+        inc += 1;                
+        neighlist[k] = j;      
+        k += 1;                          
+      }
     }
-    return k; 
+    numneigh[i] = inc; 
+  }
+  return k; 
 }
 
 int CPODFIT::podfullneighborlist(double *y, int *alist, int *neighlist, int *numneigh, int *numneighsum, 
-        double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx)
+    double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx)
 {
-    double rcutsq = rcut*rcut;    
-    int dim = 3, nl = 0, nn = 0;
-    
-    // number of lattices
-    nl = this->latticecoords(y, alist, x, a1, a2, a3, rcut, pbc, nx);        
-    int N = nx*nl;
-            
-    // total number of neighbors
+  double rcutsq = rcut*rcut;  
+  int dim = 3, nl = 0, nn = 0;
+  
+  // number of lattices
+  nl = this->latticecoords(y, alist, x, a1, a2, a3, rcut, pbc, nx);    
+  int N = nx*nl;
+      
+  // total number of neighbors
    nn = this->podneighborlist(neighlist, numneigh, y, rcutsq, nx, N, dim);
-    
+  
    podptr->podCumsum(numneighsum, numneigh, nx+1); 
-       
+     
    return nn;
 }   
 
 void CPODFIT::allocate_memory(datastruct data)
 {
-    int nd = podptr->pod.nd;
-    desc.gd = (double *) malloc(nd*sizeof(double));
-    desc.A = (double *) malloc(nd*nd*sizeof(double));    
-    desc.b = (double *) malloc(nd*sizeof(double));    
-    desc.c = (double *) malloc(nd*sizeof(double));    
-    podptr->podArraySetValue(desc.A, 0.0, nd*nd);
-    podptr->podArraySetValue(desc.b, 0.0, nd);    
-    podptr->podArraySetValue(desc.c, 0.0, nd);    
-    
-    int dim = 3;
-    int natom_max = data.num_atom_max;    
-    int nd1 = podptr->pod.nd1;
-    int nd2 = podptr->pod.nd2;
-    int nd3 = podptr->pod.nd3;    
-    int nd4 = podptr->pod.nd4;
-    int nelements = podptr->pod.nelements;
-    int nbesselpars = podptr->pod.nbesselpars;
-    int nrbf2 = podptr->pod.nbf2;
-    int nabf3 = podptr->pod.nabf3;
-    int nrbf3 = podptr->pod.nrbf3;
-    int *pdegree2 = podptr->pod.twobody;
-    int *pdegree3 = podptr->pod.threebody;
-    int *pbc = podptr->pod.pbc;
-    double rcut = podptr->pod.rcut;
-                
-    int Nj=0, Nij=0;
-    int m=0, n=0, p=0, nl=0, ny=0, na=0, np=0;
-    
-    for (int ci=0; ci<(int) data.num_atom.size(); ci++)
-    {
-        int natom = data.num_atom[ci];    
-        double *lattice = &data.lattice[9*ci];
-        double *a1 = &lattice[0];
-        double *a2 = &lattice[3];
-        double *a3 = &lattice[6];
-        if (pbc[0] == 1) m = (int) ceil(rcut/a1[0]);    
-        if (pbc[1] == 1) n = (int) ceil(rcut/a2[1]);    
-        if (pbc[2] == 1) p = (int) ceil(rcut/a3[2]);         
-    
-        // number of lattices
-        nl = (2*m+1)*(2*n+1)*(2*p+1);              
-        ny = PODMAX(ny,dim*natom*nl);
-        na = PODMAX(na, natom*nl);            
-        np = PODMAX(np, natom*natom*nl);        
-    }
+  int nd = podptr->pod.nd;
+  desc.gd = (double *) malloc(nd*sizeof(double));
+  desc.A = (double *) malloc(nd*nd*sizeof(double));  
+  desc.b = (double *) malloc(nd*sizeof(double));  
+  desc.c = (double *) malloc(nd*sizeof(double));  
+  podptr->podArraySetValue(desc.A, 0.0, nd*nd);
+  podptr->podArraySetValue(desc.b, 0.0, nd);  
+  podptr->podArraySetValue(desc.c, 0.0, nd);  
+  
+  int dim = 3;
+  int natom_max = data.num_atom_max;  
+  int nd1 = podptr->pod.nd1;
+  int nd2 = podptr->pod.nd2;
+  int nd3 = podptr->pod.nd3;  
+  int nd4 = podptr->pod.nd4;
+  int nelements = podptr->pod.nelements;
+  int nbesselpars = podptr->pod.nbesselpars;
+  int nrbf2 = podptr->pod.nbf2;
+  int nabf3 = podptr->pod.nabf3;
+  int nrbf3 = podptr->pod.nrbf3;
+  int *pdegree2 = podptr->pod.twobody;
+  int *pdegree3 = podptr->pod.threebody;
+  int *pbc = podptr->pod.pbc;
+  double rcut = podptr->pod.rcut;
         
-    nb.y = (double*) malloc (sizeof (double)*(ny));
-    nb.alist = (int*) malloc (sizeof (int)*(na));    
-    nb.pairnum = (int*) malloc (sizeof (int)*(natom_max));
-    nb.pairnum_cumsum = (int*) malloc (sizeof (int)*(natom_max+1));
-    nb.pairlist = (int*) malloc (sizeof (int)*(np));           
+  int Nj=0, Nij=0;
+  int m=0, n=0, p=0, nl=0, ny=0, na=0, np=0;
+  
+  for (int ci=0; ci<(int) data.num_atom.size(); ci++)
+  {
+    int natom = data.num_atom[ci];  
+    double *lattice = &data.lattice[9*ci];
+    double *a1 = &lattice[0];
+    double *a2 = &lattice[3];
+    double *a3 = &lattice[6];
+    if (pbc[0] == 1) m = (int) ceil(rcut/a1[0]);  
+    if (pbc[1] == 1) n = (int) ceil(rcut/a2[1]);  
+    if (pbc[2] == 1) p = (int) ceil(rcut/a3[2]);     
+  
+    // number of lattices
+    nl = (2*m+1)*(2*n+1)*(2*p+1);        
+    ny = PODMAX(ny,dim*natom*nl);
+    na = PODMAX(na, natom*nl);      
+    np = PODMAX(np, natom*natom*nl);    
+  }
     
-//     nb.elemindex = (int*) malloc (sizeof (int)*(nelements*nelements));             
-//     int k = 1;
-//     for (int i=0; i < nelements; i++) 
-//         for (int j=i; j < nelements; j++) {
-//             nb.elemindex[i + nelements*j] = k;
-//             nb.elemindex[j + nelements*i] = k;
-//             k += 1;
-//         }            
-    
-    nb.natom_max = natom_max;
-    nb.sze = nelements*nelements;
-    nb.sza = na;
-    nb.szy = ny;    
-    nb.szp = np;    
-    
-    std::cout<<"**************** Begin of Memory Allocation ****************"<<std::endl;
-    
-    int szd = 0, szi=0, szsnap=0;
-    for (int ci=0; ci<(int) data.num_atom.size(); ci++)
-    {
-        int natom = data.num_atom[ci];    
-        int natom_cumsum = data.num_atom_cumsum[ci];    
-        double *x = &data.position[dim*natom_cumsum];
-        double *lattice = &data.lattice[9*ci];
-        double *a1 = &lattice[0];
-        double *a2 = &lattice[3];
-        double *a3 = &lattice[6];
-            
-        // neighbor list
-        Nij = podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, x, a1, a2, a3, rcut, pbc, natom);
-    
-        int ns2 = pdegree2[0]*nbesselpars + pdegree2[1];
-        int ns3 = pdegree3[0]*nbesselpars + pdegree3[1];
+  nb.y = (double*) malloc (sizeof (double)*(ny));
+  nb.alist = (int*) malloc (sizeof (int)*(na));  
+  nb.pairnum = (int*) malloc (sizeof (int)*(natom_max));
+  nb.pairnum_cumsum = (int*) malloc (sizeof (int)*(natom_max+1));
+  nb.pairlist = (int*) malloc (sizeof (int)*(np));       
+  
+//   nb.elemindex = (int*) malloc (sizeof (int)*(nelements*nelements));       
+//   int k = 1;
+//   for (int i=0; i < nelements; i++) 
+//     for (int j=i; j < nelements; j++) {
+//       nb.elemindex[i + nelements*j] = k;
+//       nb.elemindex[j + nelements*i] = k;
+//       k += 1;
+//     }      
+  
+  nb.natom_max = natom_max;
+  nb.sze = nelements*nelements;
+  nb.sza = na;
+  nb.szy = ny;  
+  nb.szp = np;  
+  
+  std::cout<<"**************** Begin of Memory Allocation ****************"<<std::endl;
+  
+  int szd = 0, szi=0, szsnap=0;
+  for (int ci=0; ci<(int) data.num_atom.size(); ci++)
+  {
+    int natom = data.num_atom[ci];  
+    int natom_cumsum = data.num_atom_cumsum[ci];  
+    double *x = &data.position[dim*natom_cumsum];
+    double *lattice = &data.lattice[9*ci];
+    double *a1 = &lattice[0];
+    double *a2 = &lattice[3];
+    double *a3 = &lattice[6];
+      
+    // neighbor list
+    Nij = podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, x, a1, a2, a3, rcut, pbc, natom);
+  
+    int ns2 = pdegree2[0]*nbesselpars + pdegree2[1];
+    int ns3 = pdegree3[0]*nbesselpars + pdegree3[1];
 
-//         Nj=0, Nijk=0;
-//         for (int i=0; i < natom; i++) {
-//             Nj = (Nj > nb.pairnum[i]) ? Nj : nb.pairnum[i];
-//             Nijk +=  (nb.pairnum[i]-1)*nb.pairnum[i]/2;
-//         }
+//     Nj=0, Nijk=0;
+//     for (int i=0; i < natom; i++) {
+//       Nj = (Nj > nb.pairnum[i]) ? Nj : nb.pairnum[i];
+//       Nijk +=  (nb.pairnum[i]-1)*nb.pairnum[i]/2;
+//     }
 
-        //int szd1 = 3*Nij+ (1+dim)*Nij*(nrbf3+ns3) + 2*(1+dim)*Nijk*nrbf3 + 4*Nj*nrbf3 + 2*dim*Nijk + 7*Nijk*nabf3;
-        //int szi1 = 4*Nij + 2*natom+1 + 2*Nijk + (Nj-1)*Nj + 6*Nijk;                
-        int szd1 = 3*Nij+ (1+dim)*Nij*PODMAX(nrbf2+ns2,nrbf3+ns3) + (nabf3+1)*7;
-        int szi1 = 6*Nij + 2*natom+1 + (Nj-1)*Nj;                
-        szd = PODMAX(szd, szd1);   
-        szi = PODMAX(szi, szi1);   
-        
-        if (podptr->sna.twojmax>0) {
-            szd1 = 0;
-            szd1 += Nij*dim; // rij
-            szd1 += PODMAX(2*podptr->sna.idxu_max*Nij, 2*podptr->sna.idxz_max*podptr->sna.ndoubles*natom); // (Ur, Ui) and (Zr, Zi)             
-            szd1 += 2*podptr->sna.idxu_max*dim*Nij; // dUr, dUi            
-            szd1 += PODMAX(podptr->sna.idxb_max*podptr->sna.ntriples*dim*Nij, 2*podptr->sna.idxu_max*podptr->sna.nelements*natom); // dblist and (Utotr, Utoti)                                  
-            szsnap = PODMAX(szsnap, szd1);   
-        }        
-        //std::cout<<"Ni, Nj, Nij, Nijk: "<<natom<<", "<<Nj<<", "<<Nij<<", "<<Nijk<<std::endl;
-    }        
+    //int szd1 = 3*Nij+ (1+dim)*Nij*(nrbf3+ns3) + 2*(1+dim)*Nijk*nrbf3 + 4*Nj*nrbf3 + 2*dim*Nijk + 7*Nijk*nabf3;
+    //int szi1 = 4*Nij + 2*natom+1 + 2*Nijk + (Nj-1)*Nj + 6*Nijk;        
+    int szd1 = 3*Nij+ (1+dim)*Nij*PODMAX(nrbf2+ns2,nrbf3+ns3) + (nabf3+1)*7;
+    int szi1 = 6*Nij + 2*natom+1 + (Nj-1)*Nj;        
+    szd = PODMAX(szd, szd1);   
+    szi = PODMAX(szi, szi1);   
     
-    szd = PODMAX(szsnap, szd);   
-    szd = PODMAX(natom_max*(nd1+nd2+nd3+nd4) + szd, dim*natom_max*(nd-nd1-nd2-nd3-nd4));
-    szd = dim*natom_max*(nd1+nd2+nd3+nd4) + szd;                 
-    
-    // gdd includes linear descriptors derivatives, quadratic descriptors derivatives and temporary memory
-    desc.gdd = (double*) malloc (sizeof (double)*(szd)); // [ldd qdd]
-    desc.tmpint = (int*) malloc (sizeof (int)*(szi));    
-    desc.szd = szd;
-    desc.szi = szi;        
+    if (podptr->sna.twojmax>0) {
+      szd1 = 0;
+      szd1 += Nij*dim; // rij
+      szd1 += PODMAX(2*podptr->sna.idxu_max*Nij, 2*podptr->sna.idxz_max*podptr->sna.ndoubles*natom); // (Ur, Ui) and (Zr, Zi)       
+      szd1 += 2*podptr->sna.idxu_max*dim*Nij; // dUr, dUi      
+      szd1 += PODMAX(podptr->sna.idxb_max*podptr->sna.ntriples*dim*Nij, 2*podptr->sna.idxu_max*podptr->sna.nelements*natom); // dblist and (Utotr, Utoti)                  
+      szsnap = PODMAX(szsnap, szd1);   
+    }    
+    //std::cout<<"Ni, Nj, Nij, Nijk: "<<natom<<", "<<Nj<<", "<<Nij<<", "<<Nijk<<std::endl;
+  }    
+  
+  szd = PODMAX(szsnap, szd);   
+  szd = PODMAX(natom_max*(nd1+nd2+nd3+nd4) + szd, dim*natom_max*(nd-nd1-nd2-nd3-nd4));
+  szd = dim*natom_max*(nd1+nd2+nd3+nd4) + szd;         
+  
+  // gdd includes linear descriptors derivatives, quadratic descriptors derivatives and temporary memory
+  desc.gdd = (double*) malloc (sizeof (double)*(szd)); // [ldd qdd]
+  desc.tmpint = (int*) malloc (sizeof (int)*(szi));  
+  desc.szd = szd;
+  desc.szi = szi;    
 
-    std::cout<<"maximum number of atoms in periodic domain: "<<natom_max<<std::endl;
-    std::cout<<"maximum number of atoms in extended domain: "<<nb.sza<<std::endl;
-    std::cout<<"maximum number of neighbors in extended domain: "<<nb.szp<<std::endl;
-    std::cout<<"size of double memory: "<<szd<<std::endl;
-    std::cout<<"size of int memory: "<<szi<<std::endl;
-    std::cout<<"size of descriptor matrix: "<<nd<<" x "<<nd<<std::endl;
-    std::cout<<"**************** End of Memory Allocation ****************"<<std::endl<<std::endl;
+  std::cout<<"maximum number of atoms in periodic domain: "<<natom_max<<std::endl;
+  std::cout<<"maximum number of atoms in extended domain: "<<nb.sza<<std::endl;
+  std::cout<<"maximum number of neighbors in extended domain: "<<nb.szp<<std::endl;
+  std::cout<<"size of double memory: "<<szd<<std::endl;
+  std::cout<<"size of int memory: "<<szi<<std::endl;
+  std::cout<<"size of descriptor matrix: "<<nd<<" x "<<nd<<std::endl;
+  std::cout<<"**************** End of Memory Allocation ****************"<<std::endl<<std::endl;
 }
 
 void CPODFIT::linear_descriptors(datastruct data, int ci)
 {
-    int dim = 3;    
-    int nd1 = podptr->pod.nd1;
-    int nd2 = podptr->pod.nd2;
-    int nd3 = podptr->pod.nd3;
-    int nd4 = podptr->pod.nd4;
-    int nd1234 = nd1+nd2+nd3+nd4;
-    int *pbc = podptr->pod.pbc;
-    double rcut = podptr->pod.rcut;
-        
-    int natom = data.num_atom[ci];    
-    int natom_cumsum = data.num_atom_cumsum[ci];    
-    int *atomtype = &data.atomtype[natom_cumsum];
-    double *position = &data.position[dim*natom_cumsum];
-    double *lattice = &data.lattice[9*ci];
-    double *a1 = &lattice[0];
-    double *a2 = &lattice[3];
-    double *a3 = &lattice[6];
-                
-    // neighbor list
-    int Nij = this->podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, 
-                position, a1, a2, a3, rcut, pbc, natom);
-
-    int *tmpint = &desc.tmpint[0];   
-    double *tmpmem = &desc.gdd[dim*natom*nd1234+natom*nd1234];
-    podptr->linear_descriptors(desc.gd, desc.gdd, nb.y, tmpmem, atomtype, nb.alist, 
-            nb.pairlist, nb.pairnum, nb.pairnum_cumsum, tmpint, natom, Nij);   
+  int dim = 3;  
+  int nd1 = podptr->pod.nd1;
+  int nd2 = podptr->pod.nd2;
+  int nd3 = podptr->pod.nd3;
+  int nd4 = podptr->pod.nd4;
+  int nd1234 = nd1+nd2+nd3+nd4;
+  int *pbc = podptr->pod.pbc;
+  double rcut = podptr->pod.rcut;
     
+  int natom = data.num_atom[ci];  
+  int natom_cumsum = data.num_atom_cumsum[ci];  
+  int *atomtype = &data.atomtype[natom_cumsum];
+  double *position = &data.position[dim*natom_cumsum];
+  double *lattice = &data.lattice[9*ci];
+  double *a1 = &lattice[0];
+  double *a2 = &lattice[3];
+  double *a3 = &lattice[6];
+        
+  // neighbor list
+  int Nij = this->podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, 
+        position, a1, a2, a3, rcut, pbc, natom);
+
+  int *tmpint = &desc.tmpint[0];   
+  double *tmpmem = &desc.gdd[dim*natom*nd1234+natom*nd1234];
+  podptr->linear_descriptors(desc.gd, desc.gdd, nb.y, tmpmem, atomtype, nb.alist, 
+      nb.pairlist, nb.pairnum, nb.pairnum_cumsum, tmpint, natom, Nij);   
+  
 }
 
 void CPODFIT::quadratic_descriptors(datastruct data, int ci)
-{    
-    int dim = 3;
-    int natom = data.num_atom[ci];    
-    int nd1 = podptr->pod.nd1;
-    int nd2 = podptr->pod.nd2;
-    int nd3 = podptr->pod.nd3;
-    int nd4 = podptr->pod.nd4;
-    int nd22 = podptr->pod.nd22;
-    int nd23 = podptr->pod.nd23;
-    int nd24 = podptr->pod.nd24;
-    int nd33 = podptr->pod.nd33;
-    int nd34 = podptr->pod.nd34;
-    int nd44 = podptr->pod.nd44;    
-    int nd123 = nd1+nd2+nd3;    
-    int nd1234 = nd1+nd2+nd3+nd4;    
-    
-    double *fatom2 = &desc.gdd[dim*natom*(nd1)];
-    double *fatom3 = &desc.gdd[dim*natom*(nd1+nd2)];    
-    double *fatom4 = &desc.gdd[dim*natom*(nd123)];    
-    
-    // global descriptors for four-body quadratic22 potential
-    if (nd22>0) {
-        int nq2 = podptr->pod.quadratic22[0]*podptr->pod.nc2;        
-//         quadratic_descriptors(&desc.gd[nd1234], &desc.gdd[dim*natom*nd1234], 
-//                 &desc.gd[nd1], &desc.gd[nd1], fatom2, fatom2, nq2, nq2, dim*natom);
-        podptr->quadratic_descriptors(&desc.gd[nd1234], &desc.gdd[dim*natom*nd1234], 
-                &desc.gd[nd1], fatom2, nq2, dim*natom);
-    }
-    
-    // global descriptors for four-body quadratic23 potential
-    if (nd23>0) {
-        int nq2 = podptr->pod.quadratic23[0]*podptr->pod.nc2;        
-        int nq3 = podptr->pod.quadratic23[1]*podptr->pod.nc3;              
-        podptr->quadratic_descriptors(&desc.gd[nd1234+nd22], &desc.gdd[dim*natom*(nd1234+nd22)], 
-                &desc.gd[nd1], &desc.gd[nd1+nd2], fatom2, fatom3, nq2, nq3, dim*natom);        
-    }
-    
-    // global descriptors for five-body quadratic24 potential
-    if (nd24>0) {
-        int nq2 = podptr->pod.quadratic24[0]*podptr->pod.nc2;        
-        int nq4 = podptr->pod.quadratic24[1]*podptr->pod.nc4;              
-        podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23], &desc.gdd[dim*natom*(nd1234+nd22+nd23)], 
-                &desc.gd[nd1], &desc.gd[nd1+nd2+nd3], fatom2, fatom4, nq2, nq4, dim*natom);        
-    }
-    
-    // global descriptors for five-body quadratic33 potential
-    if (nd33>0) {
-        int nq3 = podptr->pod.quadratic33[0]*podptr->pod.nc3;        
-//         quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24)], 
-//                 &desc.gd[nd1+nd2], &desc.gd[nd1+nd2], fatom3, fatom3, nq3, nq3, dim*natom);        
-        podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24)], 
-                &desc.gd[nd1+nd2], fatom3, nq3, dim*natom);                
-    }
+{  
+  int dim = 3;
+  int natom = data.num_atom[ci];  
+  int nd1 = podptr->pod.nd1;
+  int nd2 = podptr->pod.nd2;
+  int nd3 = podptr->pod.nd3;
+  int nd4 = podptr->pod.nd4;
+  int nd22 = podptr->pod.nd22;
+  int nd23 = podptr->pod.nd23;
+  int nd24 = podptr->pod.nd24;
+  int nd33 = podptr->pod.nd33;
+  int nd34 = podptr->pod.nd34;
+  int nd44 = podptr->pod.nd44;  
+  int nd123 = nd1+nd2+nd3;  
+  int nd1234 = nd1+nd2+nd3+nd4;  
+  
+  double *fatom2 = &desc.gdd[dim*natom*(nd1)];
+  double *fatom3 = &desc.gdd[dim*natom*(nd1+nd2)];  
+  double *fatom4 = &desc.gdd[dim*natom*(nd123)];  
+  
+  // global descriptors for four-body quadratic22 potential
 
-    // global descriptors for six-body quadratic34 potential
-    if (nd34>0) {
-        int nq3 = podptr->pod.quadratic34[0]*podptr->pod.nc3; 
-        int nq4 = podptr->pod.quadratic34[1]*podptr->pod.nc4; 
-        podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24+nd33], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24+nd33)], 
-                &desc.gd[nd1+nd2], &desc.gd[nd1+nd2+nd3], fatom3, fatom4, nq3, nq4, dim*natom);        
-    }
+  if (nd22>0) {
+    int nq2 = podptr->pod.quadratic22[0]*podptr->pod.nc2;    
+    podptr->quadratic_descriptors(&desc.gd[nd1234], &desc.gdd[dim*natom*nd1234], 
+        &desc.gd[nd1], fatom2, nq2, dim*natom);
+  }
+  
+  // global descriptors for four-body quadratic23 potential
 
-    // global descriptors for seven-body quadratic44 potential
-    if (nd44>0) {
-        int nq4 = podptr->pod.quadratic44[0]*podptr->pod.nc4;         
-        podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24+nd33+nd34], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24+nd33+nd34)], 
-                &desc.gd[nd1+nd2+nd3], fatom4, nq4, dim*natom);                                
-    }            
-//     writearray2file("fatom2.bin", fatom2, dim*natom*nd2, 1);
-//     writearray2file("fatom3.bin", fatom3, dim*natom*nd3, 1);
-//     writearray2file("gdesc.bin", desc.gd, pod.nd, 1);
-//     writearray2file("gddesc.bin", desc.gdd, dim*natom*pod.nd, 1);
+  if (nd23>0) {
+    int nq2 = podptr->pod.quadratic23[0]*podptr->pod.nc2;    
+    int nq3 = podptr->pod.quadratic23[1]*podptr->pod.nc3;        
+    podptr->quadratic_descriptors(&desc.gd[nd1234+nd22], &desc.gdd[dim*natom*(nd1234+nd22)], 
+        &desc.gd[nd1], &desc.gd[nd1+nd2], fatom2, fatom3, nq2, nq3, dim*natom);    
+  }
+  
+  // global descriptors for five-body quadratic24 potential
+
+  if (nd24>0) {
+    int nq2 = podptr->pod.quadratic24[0]*podptr->pod.nc2;    
+    int nq4 = podptr->pod.quadratic24[1]*podptr->pod.nc4;        
+    podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23], &desc.gdd[dim*natom*(nd1234+nd22+nd23)], 
+        &desc.gd[nd1], &desc.gd[nd1+nd2+nd3], fatom2, fatom4, nq2, nq4, dim*natom);    
+  }
+  
+  // global descriptors for five-body quadratic33 potential
+
+  if (nd33>0) {
+    int nq3 = podptr->pod.quadratic33[0]*podptr->pod.nc3;    
+    podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24)], 
+        &desc.gd[nd1+nd2], fatom3, nq3, dim*natom);        
+  }
+
+  // global descriptors for six-body quadratic34 potential
+
+  if (nd34>0) {
+    int nq3 = podptr->pod.quadratic34[0]*podptr->pod.nc3; 
+    int nq4 = podptr->pod.quadratic34[1]*podptr->pod.nc4; 
+    podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24+nd33], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24+nd33)], 
+        &desc.gd[nd1+nd2], &desc.gd[nd1+nd2+nd3], fatom3, fatom4, nq3, nq4, dim*natom);    
+  }
+
+  // global descriptors for seven-body quadratic44 potential
+
+  if (nd44>0) {
+    int nq4 = podptr->pod.quadratic44[0]*podptr->pod.nc4;     
+    podptr->quadratic_descriptors(&desc.gd[nd1234+nd22+nd23+nd24+nd33+nd34], &desc.gdd[dim*natom*(nd1234+nd22+nd23+nd24+nd33+nd34)], 
+        &desc.gd[nd1+nd2+nd3], fatom4, nq4, dim*natom);                
+  }      
 }
 
 void CPODFIT::cubic_descriptors(datastruct data, int ci)
-{    
-    int dim = 3;
-    int natom = data.num_atom[ci];    
-    int nd1 = podptr->pod.nd1;
-    int nd2 = podptr->pod.nd2;
-    int nd3 = podptr->pod.nd3;
-    int nd4 = podptr->pod.nd4;
-    int nd22 = podptr->pod.nd22;
-    int nd23 = podptr->pod.nd23;
-    int nd24 = podptr->pod.nd24;
-    int nd33 = podptr->pod.nd33;
-    int nd34 = podptr->pod.nd34;
-    int nd44 = podptr->pod.nd44;    
-    int nd234 = podptr->pod.nd234;
-    int nd333 = podptr->pod.nd333;
-    int nd444 = podptr->pod.nd444;
-    int nd123 = nd1+nd2+nd3;        
-    int nd1234 = nd1+nd2+nd3+nd4;    
+{  
+  int dim = 3;
+  int natom = data.num_atom[ci];  
+  int nd1 = podptr->pod.nd1;
+  int nd2 = podptr->pod.nd2;
+  int nd3 = podptr->pod.nd3;
+  int nd4 = podptr->pod.nd4;
+  int nd22 = podptr->pod.nd22;
+  int nd23 = podptr->pod.nd23;
+  int nd24 = podptr->pod.nd24;
+  int nd33 = podptr->pod.nd33;
+  int nd34 = podptr->pod.nd34;
+  int nd44 = podptr->pod.nd44;  
+  int nd234 = podptr->pod.nd234;
+  int nd333 = podptr->pod.nd333;
+  int nd444 = podptr->pod.nd444;
+  int nd123 = nd1+nd2+nd3;    
+  int nd1234 = nd1+nd2+nd3+nd4;  
 
-    // global descriptors for seven-body cubic234 potential
-    if (nd234>0) {
-        int nq2 = podptr->pod.cubic234[0]*podptr->pod.nc2;        
-        int nq3 = podptr->pod.cubic234[1]*podptr->pod.nc3;        
-        int nq4 = podptr->pod.cubic234[2]*podptr->pod.nc4;        
-        int np3 = nd1234+nd22+nd23+nd24+nd33+nd34+nd44;
-        double *eatom2 = &desc.gd[nd1];
-        double *eatom3 = &desc.gd[nd1+nd2];
-        double *eatom4 = &desc.gd[nd123];
-        double *fatom2 = &desc.gdd[dim*natom*(nd1)];           
-        double *fatom3 = &desc.gdd[dim*natom*(nd1+nd2)];            
-        double *fatom4 = &desc.gdd[dim*natom*(nd123)];            
-        podptr->cubic_descriptors(&desc.gd[np3], &desc.gdd[dim*natom*np3], 
-                eatom2, eatom3, eatom4, fatom2, fatom3, fatom4, nq2, nq3, nq4, dim*natom);                  
-    }
-    
-    // global descriptors for seven-body cubic333 potential
-    if (nd333>0) {
-        int nq3 = podptr->pod.cubic333[0]*podptr->pod.nc3;        
-        int np3 = nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234;
-        double *eatom3 = &desc.gd[nd1+nd2];
-        double *fatom3 = &desc.gdd[dim*natom*(nd1+nd2)];    
-        podptr->cubic_descriptors(&desc.gd[np3], &desc.gdd[dim*natom*np3], 
-                eatom3, fatom3, nq3, dim*natom);                
-    }
+  // global descriptors for seven-body cubic234 potential
+  if (nd234>0) {
+    int nq2 = podptr->pod.cubic234[0]*podptr->pod.nc2;    
+    int nq3 = podptr->pod.cubic234[1]*podptr->pod.nc3;    
+    int nq4 = podptr->pod.cubic234[2]*podptr->pod.nc4;    
+    int np3 = nd1234+nd22+nd23+nd24+nd33+nd34+nd44;
+    double *eatom2 = &desc.gd[nd1];
+    double *eatom3 = &desc.gd[nd1+nd2];
+    double *eatom4 = &desc.gd[nd123];
+    double *fatom2 = &desc.gdd[dim*natom*(nd1)];       
+    double *fatom3 = &desc.gdd[dim*natom*(nd1+nd2)];      
+    double *fatom4 = &desc.gdd[dim*natom*(nd123)];      
+    podptr->cubic_descriptors(&desc.gd[np3], &desc.gdd[dim*natom*np3], 
+        eatom2, eatom3, eatom4, fatom2, fatom3, fatom4, nq2, nq3, nq4, dim*natom);          
+  }
+  
+  // global descriptors for seven-body cubic333 potential
 
-    // global descriptors for ten-body cubic444 potential
-    if (nd444>0) {
-        int nq4 = podptr->pod.cubic444[0]*podptr->pod.nc4; 
-        int np4 = nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333;
-        double *eatom4 = &desc.gd[nd123];
-        double *fatom4 = &desc.gdd[dim*natom*(nd123)];            
-        podptr->cubic_descriptors(&desc.gd[np4], &desc.gdd[dim*natom*(np4)], 
-                eatom4, fatom4, nq4, dim*natom);                
-    }            
+  if (nd333>0) {
+    int nq3 = podptr->pod.cubic333[0]*podptr->pod.nc3;    
+    int np3 = nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234;
+    double *eatom3 = &desc.gd[nd1+nd2];
+    double *fatom3 = &desc.gdd[dim*natom*(nd1+nd2)];  
+    podptr->cubic_descriptors(&desc.gd[np3], &desc.gdd[dim*natom*np3], 
+        eatom3, fatom3, nq3, dim*natom);        
+  }
+
+  // global descriptors for ten-body cubic444 potential
+  
+  if (nd444>0) {
+    int nq4 = podptr->pod.cubic444[0]*podptr->pod.nc4; 
+    int np4 = nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333;
+    double *eatom4 = &desc.gd[nd123];
+    double *fatom4 = &desc.gdd[dim*natom*(nd123)];      
+    podptr->cubic_descriptors(&desc.gd[np4], &desc.gdd[dim*natom*(np4)], 
+        eatom4, fatom4, nq4, dim*natom);        
+  }      
 }
 
 void CPODFIT::least_squares_matrix(datastruct data, int ci)
-{        
-    int dim = 3;
-    int natom = data.num_atom[ci];    
-    int natom_cumsum = data.num_atom_cumsum[ci];    
-    int nd = podptr->pod.nd;
-    int nforce = dim*natom;
+{    
+  int dim = 3;
+  int natom = data.num_atom[ci];  
+  int natom_cumsum = data.num_atom_cumsum[ci];  
+  int nd = podptr->pod.nd;
+  int nforce = dim*natom;
+  
+  // compute energy weight and force weight
+
+  double normconst = 1.0;
+  if (data.normalizeenergy==1) normconst = 1.0/natom;    
+  double we = data.fitting_weights[0];
+  double wf = data.fitting_weights[1];
+  double we2 = (we*we)*(normconst*normconst);
+  double wf2 = (wf*wf);
+      
+  // get energy and force from the training data set
+
+  double energy = data.energy[ci];  
+  double *force = &data.force[dim*natom_cumsum];
     
-    // compute energy weight and force weight
-    double normconst = 1.0;
-    if (data.normalizeenergy==1) normconst = 1.0/natom;        
-    double we = data.fitting_weights[0];
-    double wf = data.fitting_weights[1];
-    double we2 = (we*we)*(normconst*normconst);
-    double wf2 = (wf*wf);
-            
-    // get energy and force from the training data set
-    double energy = data.energy[ci];    
-    double *force = &data.force[dim*natom_cumsum];
+  // least-square matrix for all descriptors: A = A + (we*we)*(gd^T * gd)    
+
+  podptr->podKron(desc.A, desc.gd, desc.gd, we2, nd, nd);
         
-    // least-square matrix for all descriptors: A = A + (we*we)*(gd^T * gd)      
-    podptr->podKron(desc.A, desc.gd, desc.gd, we2, nd, nd);
-                
-    // least-square matrix for all descriptors derivatives: A =  A + (wf*wf) * (gdd^T * gdd)
-    char cht = 'T';
-    char chn = 'N';
-    double one = 1.0;    
-    int inc1 = 1;
-    DGEMM(&cht, &chn, &nd, &nd, &nforce, &wf2, desc.gdd, &nforce, desc.gdd, &nforce, &one, desc.A, &nd);    
-        
-    // least-square vector for all descriptors: b = b + (we*we*energy)*gd    
-    double wee = we2*energy;
-    //DAXPY(&nd, &wee, desc.gd, &inc1, desc.b, &inc1);
-    for (int i = 0; i< nd; i++)
-        desc.b[i] += wee*desc.gd[i];    
+  // least-square matrix for all descriptors derivatives: A =  A + (wf*wf) * (gdd^T * gdd)
+
+  char cht = 'T';
+  char chn = 'N';
+  double one = 1.0;  
+  int inc1 = 1;
+  DGEMM(&cht, &chn, &nd, &nd, &nforce, &wf2, desc.gdd, &nforce, desc.gdd, &nforce, &one, desc.A, &nd);  
     
-    // least-square vector for all descriptors derivatives: b = b + (wf*wf) * (gdd^T * f)
-    DGEMV(&cht, &nforce, &nd, &wf2, desc.gdd, &nforce, force, &inc1, &one, desc.b, &inc1);    
-    
-//     writearray2file("A.bin", desc.A, podptr->pod.nd*podptr->pod.nd, 1);
-//     writearray2file("b.bin", desc.b, podptr->pod.nd, 1);
-//     pod_error("here");
+  // least-square vector for all descriptors: b = b + (we*we*energy)*gd  
+
+  double wee = we2*energy;
+  for (int i = 0; i< nd; i++)
+    desc.b[i] += wee*desc.gd[i];  
+  
+  // least-square vector for all descriptors derivatives: b = b + (wf*wf) * (gdd^T * f)
+
+  DGEMV(&cht, &nforce, &nd, &wf2, desc.gdd, &nforce, force, &inc1, &one, desc.b, &inc1);  
+  
 }
 
 void CPODFIT::least_squares_fit(datastruct data)
-{        
-    std::cout<<"**************** Begin of Least-Squares Fitting ****************"<<std::endl;
+{    
+  std::cout<<"**************** Begin of Least-Squares Fitting ****************"<<std::endl;
+  
+  // loop over each configuration in the training data set
+
+  for (int ci=0; ci < (int) data.num_atom.size(); ci++) {
+    if ((ci % 100)==0) std::cout<<"Configuration: # "<<ci+1<<std::endl;
     
-    // loop over each configuration in the training data set
-    for (int ci=0; ci < (int) data.num_atom.size(); ci++) {
-        if ((ci % 100)==0) std::cout<<"Configuration: # "<<ci+1<<std::endl;
-        
-        // compute linear POD descriptors
-        this->linear_descriptors(data, ci);
-        
-        // compute quadratic POD descriptors
-        this->quadratic_descriptors(data, ci);        
-        
-        // compute cubic POD descriptors
-        this->cubic_descriptors(data, ci);    
-        
-        // assemble the least-squares linear system
-        this->least_squares_matrix(data, ci);          
-    }
+    // compute linear POD descriptors
+
+    this->linear_descriptors(data, ci);
     
-    int nd = podptr->pod.nd;
+    // compute quadratic POD descriptors
+
+    this->quadratic_descriptors(data, ci);    
     
-//     print_matrix( "Least-squares matrix:", nd, nd, desc.A, nd); 
-//     print_matrix( "Least-squares vector:", 1, nd, desc.b, 1); 
+    // compute cubic POD descriptors
+
+    this->cubic_descriptors(data, ci);  
     
-    for (int i = 0; i<nd; i++) {       
-        desc.c[i] = desc.b[i];
-        desc.A[i + nd*i] = desc.A[i + nd*i]*(1.0 + 1e-12);
-    }
-    
-    // solving the linear system A * c = b
-    int nrhs=1, info;    
-    char chu = 'U';
-    DPOSV(&chu, &nd, &nrhs, desc.A, &nd, desc.c, &nd, &info);
-    
-//     double *work = &desc.gdd[0];  
-//     int *ipiv = &desc.tmpint[0];
-            
-//     // compute A^{-1}  
-//     InverseMatrix(desc.A, work, ipiv, nd);    
-//     
-//     // c = A^{-1} * b
-//     DGEMV(&chn, &nd, &nd, &one, desc.A, &nd, desc.b, &inc1, &zero, desc.c, &inc1);    
-    
-    podptr->print_matrix( "Least-squares coefficient vector:", 1, nd, desc.c, 1); 
-//     pod_error("here");
-    
-    // save coefficients into a text file
-    std::ofstream myfile ("coefficients.txt");
-    if (myfile.is_open())
-    {
-        myfile << "POD_coefficients: " + std::to_string(nd) + "\n";
-        for(int count = 0; count < nd; count ++)
-            myfile << std::setprecision(20)<< desc.c[count] << std::endl;        
-        myfile.close();
-    }
-    else std::cout << "Unable to open file";
-    
-    std::cout<<"**************** End of Least-Squares Fitting ****************"<<std::endl<<std::endl;
+    // assemble the least-squares linear system
+
+    this->least_squares_matrix(data, ci);      
+  }
+  
+  int nd = podptr->pod.nd;
+  
+  for (int i = 0; i<nd; i++) {     
+    desc.c[i] = desc.b[i];
+    desc.A[i + nd*i] = desc.A[i + nd*i]*(1.0 + 1e-12);
+  }
+  
+  // solving the linear system A * c = b
+
+  int nrhs=1, info;  
+  char chu = 'U';
+  DPOSV(&chu, &nd, &nrhs, desc.A, &nd, desc.c, &nd, &info); 
+  
+  podptr->print_matrix( "Least-squares coefficient vector:", 1, nd, desc.c, 1); 
+  
+  // save coefficients into a text file
+
+  std::ofstream myfile ("coefficients.txt");
+  if (myfile.is_open())
+  {
+    myfile << "POD_coefficients: " + std::to_string(nd) + "\n";
+    for(int count = 0; count < nd; count ++)
+      myfile << std::setprecision(20)<< desc.c[count] << std::endl;    
+    myfile.close();
+  }
+  else std::cout << "Unable to open file";
+  
+  std::cout<<"**************** End of Least-Squares Fitting ****************"<<std::endl<<std::endl;
 }
 
 double CPODFIT::energyforce_calculation(double *force, double *coeff, datastruct data, int ci)
 {
-    //************/
-    int dim = 3;
-    int *pbc = podptr->pod.pbc;
-    double rcut = podptr->pod.rcut;           
-    int nd1234 = podptr->pod.nd1 + podptr->pod.nd2 + podptr->pod.nd3 + podptr->pod.nd4; 
-    
-    int natom = data.num_atom[ci];
-    int natom_cumsum2 = data.num_atom_cumsum[ci];    
-    int *atomtype = &data.atomtype[natom_cumsum2];
-    double *position = &data.position[dim*natom_cumsum2];
-    double *lattice = &data.lattice[9*ci];
-    double *a1 = &lattice[0];
-    double *a2 = &lattice[3];
-    double *a3 = &lattice[6];
+  int dim = 3;
+  int *pbc = podptr->pod.pbc;
+  double rcut = podptr->pod.rcut;       
+  int nd1234 = podptr->pod.nd1 + podptr->pod.nd2 + podptr->pod.nd3 + podptr->pod.nd4; 
+  
+  int natom = data.num_atom[ci];
+  int natom_cumsum2 = data.num_atom_cumsum[ci];  
+  int *atomtype = &data.atomtype[natom_cumsum2];
+  double *position = &data.position[dim*natom_cumsum2];
+  double *lattice = &data.lattice[9*ci];
+  double *a1 = &lattice[0];
+  double *a2 = &lattice[3];
+  double *a3 = &lattice[6];
 
-    // neighbor list
-    int Nij = this->podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, 
-                position, a1, a2, a3, rcut, pbc, natom);
+  // neighbor list
 
-    double *tmpmem = &desc.gdd[0];
-    int *tmpint = &desc.tmpint[0];
-    double *rij = &tmpmem[0]; // 3*Nij
-    int *ai = &tmpint[0];     // Nij
-    int *aj = &tmpint[Nij];   // Nij 
-    int *ti = &tmpint[2*Nij]; // Nij
-    int *tj = &tmpint[3*Nij]; // Nij    
-    int *idxi = &tmpint[4*Nij]; // Nij    
-    podptr->podNeighPairs(rij, nb.y, idxi, ai, aj, ti, tj, nb.pairnum_cumsum, atomtype, nb.pairlist, nb.alist, natom);
+  int Nij = this->podfullneighborlist(nb.y, nb.alist, nb.pairlist, nb.pairnum, nb.pairnum_cumsum, 
+        position, a1, a2, a3, rcut, pbc, natom);
 
-    double *effectivecoeff = &tmpmem[3*Nij]; // 3*Nij    
-    podptr->podArraySetValue(effectivecoeff, 0.0, nd1234);    
-    
-    double energy = podptr->energyforce_calculation(force, coeff, effectivecoeff, desc.gd, rij, 
-        &tmpmem[3*Nij+nd1234], nb.pairnum_cumsum, atomtype, idxi, ai, aj, ti, tj, natom, Nij);
-    
-    return energy;
-    //************/
+  double *tmpmem = &desc.gdd[0];
+  int *tmpint = &desc.tmpint[0];
+  double *rij = &tmpmem[0]; // 3*Nij
+  int *ai = &tmpint[0];   // Nij
+  int *aj = &tmpint[Nij];   // Nij 
+  int *ti = &tmpint[2*Nij]; // Nij
+  int *tj = &tmpint[3*Nij]; // Nij  
+  int *idxi = &tmpint[4*Nij]; // Nij  
+  podptr->podNeighPairs(rij, nb.y, idxi, ai, aj, ti, tj, nb.pairnum_cumsum, atomtype, nb.pairlist, nb.alist, natom);
+
+  double *effectivecoeff = &tmpmem[3*Nij]; // 3*Nij  
+  podptr->podArraySetValue(effectivecoeff, 0.0, nd1234);  
+  
+  double energy = podptr->energyforce_calculation(force, coeff, effectivecoeff, desc.gd, rij, 
+    &tmpmem[3*Nij+nd1234], nb.pairnum_cumsum, atomtype, idxi, ai, aj, ti, tj, natom, Nij);
+  
+  return energy;
 }
 
 void CPODFIT::print_analysis(datastruct data, double *outarray, double *errors)
-{                
-    string s = "All files";
-    int nfiles = data.data_files.size();    // number of files    
-    int lm = s.size();    
-    for (int i = 0; i < nfiles; i++) 
-        lm = PODMAX(lm, (int) data.filenames[i].size());                
-    lm = lm + 2;
+{        
+  string s = "All files";
+  int nfiles = data.data_files.size();  // number of files  
+  int lm = s.size();  
+  for (int i = 0; i < nfiles; i++) 
+    lm = PODMAX(lm, (int) data.filenames[i].size());        
+  lm = lm + 2;
+  
+  std::string filename = data.training ? "training_errors.txt" : "test_errors.txt";   
+  std::ofstream myfile (filename);
+  if (!myfile.is_open()) std::cout << "Unable to open file";
+  
+  filename = data.training ? "training_analysis.txt" : "test_analysis.txt";
+  std::ofstream mfile (filename);
+  if (!mfile.is_open()) std::cout << "Unable to open file";
     
-    std::string filename = data.training ? "training_errors.txt" : "test_errors.txt";   
-    std::ofstream myfile (filename);
-    if (!myfile.is_open()) std::cout << "Unable to open file";
+  std::string sa = "**************** Begin of Error Analysis for the Training Data Set ****************";
+  std::string sb = "**************** Begin of Error Analysis for the Test Data Set ****************";      
+  std::string mystr = (data.training) ? sa : sb;  
+  std::cout<<mystr<<std::endl;      
+  myfile <<mystr+"\n";
+  
+  sa = "----------------------------------------------------------------------------------------\n";
+  sb = "  File    | # configs | # atoms  | MAE energy | RMSE energy | MAE force | RMSE force |\n";
+  std::cout<<sa; myfile <<sa;
+  std::cout<<sb; myfile <<sb;
+  std::cout<<sa; myfile <<sa;   
+  
+  int ci=0, m=8, nc=0, nf=0;  
+  for (int file = 0; file < nfiles; file++) {    
+    mfile<<"# " + data.filenames[file] + "\n";
+    sb = "|  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |\n";
+    mfile <<sb;
     
-    filename = data.training ? "training_analysis.txt" : "test_analysis.txt";
-    std::ofstream mfile (filename);
-    if (!mfile.is_open()) std::cout << "Unable to open file";
-        
-    std::string sa = "**************** Begin of Error Analysis for the Training Data Set ****************";
-    std::string sb = "**************** Begin of Error Analysis for the Test Data Set ****************";            
-    std::string mystr = (data.training) ? sa : sb;    
-    std::cout<<mystr<<std::endl;            
-    myfile <<mystr+"\n";
-    
-    sa = "----------------------------------------------------------------------------------------\n";
-    sb = "  File      | # configs | # atoms  | MAE energy | RMSE energy | MAE force | RMSE force |\n";
-    std::cout<<sa; myfile <<sa;
-    std::cout<<sb; myfile <<sb;
-    std::cout<<sa; myfile <<sa;   
-    
-    int ci=0, m=8, nc=0, nf=0;    
-    for (int file = 0; file < nfiles; file++) {        
-        mfile<<"# " + data.filenames[file] + "\n";
-        sb = "|  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |\n";
-        mfile <<sb;
-        
-        int nforceall = 0;
-        int nconfigs = data.num_config[file];
-        nc += nconfigs;
-        for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file
-            
-            mfile <<"     "; 
-            for(int count = 0; count < m; count ++)
-                mfile << outarray[count + m*ci] << "      ";  
-            mfile<<std::endl;
-            
-            nforceall += 3*data.num_atom[ci];            
-            ci += 1;
-        }
-        nf += nforceall;
-        
-        int q = file+1;
-        string s = data.filenames[file];
-        s = s + std::string(lm-s.size(), ' ');       
-        string s1 = std::to_string(nconfigs);
-        s1 = s1 + std::string(PODMAX(6- (int) s1.size(),1), ' ');    
-        s = s + "   " + s1;
-        s1 = std::to_string(nforceall/3);
-        s1 = s1 + std::string(PODMAX(7 - (int) s1.size(),1), ' ');    
-        s = s + "   " + s1;
-        s1 = std::to_string(errors[0 + 4*q]);
-        s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');    
-        s = s + "   " + s1;
-        s1 = std::to_string(errors[1 + 4*q]);
-        s1 = s1 + std::string(PODMAX(10 - (int)  s1.size(),1), ' ');    
-        s = s + "   " + s1;
-        s1 = std::to_string(errors[2 + 4*q]);
-        s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');    
-        s = s + "   " + s1;
-        s1 = std::to_string(errors[3 + 4*q]);
-        s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');    
-        s = s + "   " + s1 + "\n";        
-        std::cout<<s; 
-        myfile <<s;        
+    int nforceall = 0;
+    int nconfigs = data.num_config[file];
+    nc += nconfigs;
+    for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file
+      
+      mfile <<"   "; 
+      for(int count = 0; count < m; count ++)
+        mfile << outarray[count + m*ci] << "    ";  
+      mfile<<std::endl;
+      
+      nforceall += 3*data.num_atom[ci];      
+      ci += 1;
     }
-    std::cout<<sa; myfile <<sa;
-        
-    s = s + std::string(PODMAX(lm - (int) s.size(),1), ' ');       
-    string s1 = std::to_string(nc);
-    s1 = s1 + std::string(PODMAX(6- (int) s1.size(),1), ' ');    
-    s = s + "   " + s1;
-    s1 = std::to_string(nf/3);
-    s1 = s1 + std::string(PODMAX(7 - (int) s1.size(),1), ' ');    
-    s = s + "   " + s1;
-    s1 = std::to_string(errors[0]);
-    s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');    
-    s = s + "   " + s1;
-    s1 = std::to_string(errors[1]);
-    s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');    
-    s = s + "   " + s1;
-    s1 = std::to_string(errors[2]);
-    s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');    
-    s = s + "   " + s1;
-    s1 = std::to_string(errors[3]);
-    s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');    
-    s = s + "   " + s1 + "\n";        
-    std::cout<<s; myfile <<s;
-    std::cout<<sa; myfile <<sa;
+    nf += nforceall;
     
-    sa = "**************** End of Error Analysis for the Training Data Set ****************";        
-    sb = "**************** End of Error Analysis for the Test Data Set ****************";     
-    mystr = (data.training) ? sa : sb;    
-    std::cout<<mystr<<std::endl;            
-    myfile <<mystr+"\n";    
-    myfile.close();
-    mfile.close();    
+    int q = file+1;
+    string s = data.filenames[file];
+    s = s + std::string(lm-s.size(), ' ');     
+    string s1 = std::to_string(nconfigs);
+    s1 = s1 + std::string(PODMAX(6- (int) s1.size(),1), ' ');  
+    s = s + "   " + s1;
+    s1 = std::to_string(nforceall/3);
+    s1 = s1 + std::string(PODMAX(7 - (int) s1.size(),1), ' ');  
+    s = s + "   " + s1;
+    s1 = std::to_string(errors[0 + 4*q]);
+    s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');  
+    s = s + "   " + s1;
+    s1 = std::to_string(errors[1 + 4*q]);
+    s1 = s1 + std::string(PODMAX(10 - (int)  s1.size(),1), ' ');  
+    s = s + "   " + s1;
+    s1 = std::to_string(errors[2 + 4*q]);
+    s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');  
+    s = s + "   " + s1;
+    s1 = std::to_string(errors[3 + 4*q]);
+    s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');  
+    s = s + "   " + s1 + "\n";    
+    std::cout<<s; 
+    myfile <<s;    
+  }
+  std::cout<<sa; myfile <<sa;
+    
+  s = s + std::string(PODMAX(lm - (int) s.size(),1), ' ');     
+  string s1 = std::to_string(nc);
+  s1 = s1 + std::string(PODMAX(6- (int) s1.size(),1), ' ');  
+  s = s + "   " + s1;
+  s1 = std::to_string(nf/3);
+  s1 = s1 + std::string(PODMAX(7 - (int) s1.size(),1), ' ');  
+  s = s + "   " + s1;
+  s1 = std::to_string(errors[0]);
+  s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');  
+  s = s + "   " + s1;
+  s1 = std::to_string(errors[1]);
+  s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');  
+  s = s + "   " + s1;
+  s1 = std::to_string(errors[2]);
+  s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');  
+  s = s + "   " + s1;
+  s1 = std::to_string(errors[3]);
+  s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');  
+  s = s + "   " + s1 + "\n";    
+  std::cout<<s; myfile <<s;
+  std::cout<<sa; myfile <<sa;
+  
+  sa = "**************** End of Error Analysis for the Training Data Set ****************";    
+  sb = "**************** End of Error Analysis for the Test Data Set ****************";   
+  mystr = (data.training) ? sa : sb;  
+  std::cout<<mystr<<std::endl;      
+  myfile <<mystr+"\n";  
+  myfile.close();
+  mfile.close();  
 }
 
 void CPODFIT::error_analsysis(datastruct data, double *coeff)
-{                
-    int dim = 3;
-    double energy;
-    double force[dim*data.num_atom_max];
-    
-    int nfiles = data.data_files.size();    // number of files    
-    int num_configs = data.num_atom.size(); // number of configurations in all files    
-    //int nd12 = podptr->pod.nd1 + podptr->pod.nd2; 
-    //int nd123 = podptr->pod.nd1 + podptr->pod.nd2 + podptr->pod.nd3;
-    //int nd1234 = podptr->pod.nd1 + podptr->pod.nd2 + podptr->pod.nd3 + podptr->pod.nd4; 
-    //double effectivecoeff[nd1234];
-    
-    int m = 8; 
-    double outarray[m*num_configs];            
-    double errors[4*(nfiles+1)];        
-    for (int i=0; i<4*(nfiles+1); i++)
-        errors[i] = 0.0;
-                    
-    std::cout<<"**************** Begin of Error Calculation ****************"<<std::endl;
-    
-    int ci = 0; // configuration counter    
-    int nc = 0, nf = 0;    
-    for (int file = 0; file < nfiles; file++) { // loop over each file in the training data set
-        double emae=0.0, essr=0.0, fmae=0.0, fssr=0.0;
-        int nforceall = 0;
-                
-        int nconfigs = data.num_config[file];
-        nc += nconfigs;
-        for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file
-            if ((ci % 100)==0) std::cout<<"Configuration: # "<<ci+1<<std::endl;
-            
-            int natom = data.num_atom[ci];
-            int nforce = dim*natom;
+{        
+  int dim = 3;
+  double energy;
+  double force[dim*data.num_atom_max];
+  
+  int nfiles = data.data_files.size();  // number of files  
+  int num_configs = data.num_atom.size(); // number of configurations in all files  
+  //int nd12 = podptr->pod.nd1 + podptr->pod.nd2; 
+  //int nd123 = podptr->pod.nd1 + podptr->pod.nd2 + podptr->pod.nd3;
+  //int nd1234 = podptr->pod.nd1 + podptr->pod.nd2 + podptr->pod.nd3 + podptr->pod.nd4; 
+  //double effectivecoeff[nd1234];
+  
+  int m = 8; 
+  double outarray[m*num_configs];      
+  double errors[4*(nfiles+1)];    
+  for (int i=0; i<4*(nfiles+1); i++)
+    errors[i] = 0.0;
+          
+  std::cout<<"**************** Begin of Error Calculation ****************"<<std::endl;
+  
+  int ci = 0; // configuration counter  
+  int nc = 0, nf = 0;  
+  for (int file = 0; file < nfiles; file++) { // loop over each file in the training data set
+    double emae=0.0, essr=0.0, fmae=0.0, fssr=0.0;
+    int nforceall = 0;
+        
+    int nconfigs = data.num_config[file];
+    nc += nconfigs;
+    for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file
+      if ((ci % 100)==0) std::cout<<"Configuration: # "<<ci+1<<std::endl;
+      
+      int natom = data.num_atom[ci];
+      int nforce = dim*natom;
 
-//             // compute linear POD descriptors
-//             this->linear_descriptors(data, ci);
-//             
-//             // calculate energy and force
-//             energy = podptr->calculate_energyforce(force, desc.gd, desc.gdd, coeff, &desc.gdd[nforce*nd1234], natom);
-                                  
-            energy = this->energyforce_calculation(force, coeff, data, ci);
+                  
+      energy = this->energyforce_calculation(force, coeff, data, ci);
+      
+      double DFTenergy = data.energy[ci];   
+      int natom_cumsum = data.num_atom_cumsum[ci];  
+      double *DFTforce = &data.force[dim*natom_cumsum];   
+
+      outarray[0 + m*ci] = ci+1;
+      outarray[1 + m*ci] = natom;
+      outarray[2 + m*ci] = energy;
+      outarray[3 + m*ci] = DFTenergy;    
+      outarray[4 + m*ci] = fabs(DFTenergy-energy)/natom;    
+      outarray[5 + m*ci] = podptr->podArrayNorm(force, nforce);
+      outarray[6 + m*ci] = podptr->podArrayNorm(DFTforce, nforce);
+      
+      double diff, sum = 0.0, ssr = 0.0;
+      for (int j=0; j<dim*natom; j++) {
+        diff = DFTforce[j] - force[j]; 
+        sum += fabs(diff);
+        ssr += diff*diff;
+      }
+      outarray[7 + m*ci] = sum/nforce;
                         
-            //podptr->print_matrix("force", dim, natom, force, dim);            
-            //pod_error("here");
-            
-            double DFTenergy = data.energy[ci];   
-            int natom_cumsum = data.num_atom_cumsum[ci];    
-            double *DFTforce = &data.force[dim*natom_cumsum];     
+      emae += outarray[4 + m*ci];
+      essr += outarray[4 + m*ci]*outarray[4 + m*ci];          
+      fmae += sum;
+      fssr += ssr;      
+      nforceall += nforce;            
+      ci += 1;       
 
-            outarray[0 + m*ci] = ci+1;
-            outarray[1 + m*ci] = natom;
-            outarray[2 + m*ci] = energy;
-            outarray[3 + m*ci] = DFTenergy;        
-            outarray[4 + m*ci] = fabs(DFTenergy-energy)/natom;        
-            outarray[5 + m*ci] = podptr->podArrayNorm(force, nforce);
-            outarray[6 + m*ci] = podptr->podArrayNorm(DFTforce, nforce);
-
-            //printf("%g %g %g\n", outarray[5 + m*ci], outarray[6 + m*ci], podptr->podArrayErrorNorm(force, DFTforce, nforce));
-            
-            double diff, sum = 0.0, ssr = 0.0;
-            for (int j=0; j<dim*natom; j++) {
-                diff = DFTforce[j] - force[j]; 
-                sum += fabs(diff);
-                ssr += diff*diff;
-            }
-            outarray[7 + m*ci] = sum/nforce;
-            //outarray[8 + m*ci] = sqrt(ssr/nforce);        
-                                                
-            emae += outarray[4 + m*ci];
-            essr += outarray[4 + m*ci]*outarray[4 + m*ci];                    
-            fmae += sum;
-            fssr += ssr;            
-            nforceall += nforce;                        
-            ci += 1;             
-            //std::cout<<"configuration: "<<ci<<",   predicted energy: "<<energy<<",   DFT energy: "<<DFTenergy<<std::endl;
-            //pod_error("here");
-        }
-        int q = file + 1;
-        errors[0 + 4*q] = emae/nconfigs; 
-        errors[1 + 4*q] = sqrt(essr/nconfigs);
-        errors[2 + 4*q] = fmae/nforceall; 
-        errors[3 + 4*q] = sqrt(fssr/nforceall); 
-                
-        nf += nforceall;
-        errors[0] += emae; 
-        errors[1] += essr; 
-        errors[2] += fmae; 
-        errors[3] += fssr;         
-    }   
-    errors[0] = errors[0]/nc;
-    errors[1] = sqrt(errors[1]/nc);
-    errors[2] = errors[2]/nf;
-    errors[3] = sqrt(errors[3]/nf);
-    
-    std::cout<<"**************** End of Error Calculation ****************"<<std::endl<<std::endl;
-    
-    print_analysis(data, outarray, errors);    
+    }
+    int q = file + 1;
+    errors[0 + 4*q] = emae/nconfigs; 
+    errors[1 + 4*q] = sqrt(essr/nconfigs);
+    errors[2 + 4*q] = fmae/nforceall; 
+    errors[3 + 4*q] = sqrt(fssr/nforceall); 
+        
+    nf += nforceall;
+    errors[0] += emae; 
+    errors[1] += essr; 
+    errors[2] += fmae; 
+    errors[3] += fssr;     
+  }   
+  errors[0] = errors[0]/nc;
+  errors[1] = sqrt(errors[1]/nc);
+  errors[2] = errors[2]/nf;
+  errors[3] = sqrt(errors[3]/nf);
+  
+  std::cout<<"**************** End of Error Calculation ****************"<<std::endl<<std::endl;
+  
+  print_analysis(data, outarray, errors);  
 }
 
 void CPODFIT::energyforce_calculation(datastruct data, double *coeff)
-{                
-    int dim = 3;
-    double energy;
-    double force[1+dim*data.num_atom_max];
+{        
+  int dim = 3;
+  double energy;
+  double force[1+dim*data.num_atom_max];
+  
+  int nfiles = data.data_files.size();  // number of files  
+
+                
+  std::cout<<"**************** Begin of Energy/Force Calculation ****************"<<std::endl;
+  
+  int ci = 0; // configuration counter  
+  for (int file = 0; file < nfiles; file++) { // loop over each file in the data set
     
-    int nfiles = data.data_files.size();    // number of files    
-    //int nd1234 = podptr->pod.nd1 + podptr->pod.nd2 + podptr->pod.nd3 + podptr->pod.nd4; 
-                                
-    std::cout<<"**************** Begin of Energy/Force Calculation ****************"<<std::endl;
-    
-    int ci = 0; // configuration counter    
-    for (int file = 0; file < nfiles; file++) { // loop over each file in the data set
-        
-        int nconfigs = data.num_config[file];
-        for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file
-            if ((ci % 100)==0) std::cout<<"Configuration: # "<<ci+1<<std::endl;
-            
-            int natom = data.num_atom[ci];
-            int nforce = dim*natom;
-                        
-//             // compute linear POD descriptors
-//             this->linear_descriptors(data, ci);
-//             
-//             // calculate energy and force
-//             energy = podptr->calculate_energyforce(&force[1], desc.gd, desc.gdd, coeff, &desc.gdd[nforce*nd1234], natom);
-            
-            energy = this->energyforce_calculation(&force[1], coeff, data, ci);
-            
-            ci += 1;             
-            
-            // save energy and force into a binary file
-            force[0] = energy;
-            string filename = "energyforce_config" + std::to_string(ci) + ".bin";
-            writearray2file(filename.c_str(), force, 1 + nforce, 1);
-        }
-    }       
-    std::cout<<"**************** End of Energy/Force Calculation ****************"<<std::endl<<std::endl;    
+    int nconfigs = data.num_config[file];
+    for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file
+      if ((ci % 100)==0) std::cout<<"Configuration: # "<<ci+1<<std::endl;
+      
+      int natom = data.num_atom[ci];
+      int nforce = dim*natom;
+      
+      energy = this->energyforce_calculation(&force[1], coeff, data, ci);
+      
+      ci += 1;       
+      
+      // save energy and force into a binary file
+
+      force[0] = energy;
+      string filename = "energyforce_config" + std::to_string(ci) + ".bin";
+      writearray2file(filename.c_str(), force, 1 + nforce, 1);
+    }
+  }     
+  std::cout<<"**************** End of Energy/Force Calculation ****************"<<std::endl<<std::endl;  
 }
 
-#endif        
+#endif    
diff --git a/src/ML-POD/compute_podfit.h b/src/ML-POD/compute_podfit.h
index f85725f5ac..f790a0b92b 100644
--- a/src/ML-POD/compute_podfit.h
+++ b/src/ML-POD/compute_podfit.h
@@ -1,5 +1,5 @@
-/***************************************************************************                                                   
-                           CESMIX-MIT Project  
+/***************************************************************************                           
+               CESMIX-MIT Project  
  
  Contributing authors: Ngoc-Cuong Nguyen (cuongng@mit.edu, exapde@gmail.com)
  ***************************************************************************/
@@ -17,254 +17,200 @@ ComputeStyle(podfit,CPODFIT);
 #include "pod.h"
 
 namespace LAMMPS_NS {
-    
+  
 class CPODFIT : public Compute {
 private:
-    //double **coeff;
-    //Compute *c_pe;
-    class NeighList *list;
-    std::vector<std::string> globVector(const std::string& pattern, std::vector<std::string> & files);
-        
-    bool is_a_number(std::string line);
-        
-public:        
-    struct datastruct {     
-        std::string file_format;
-        std::string file_extension;    
-        std::string data_path;    
-        std::vector<std::string> data_files;     
-        std::vector<std::string> filenames;     
 
-        std::vector<int> num_atom;
-        std::vector<int> num_atom_cumsum;
-        std::vector<int> num_atom_each_file;
-        std::vector<int> num_config;
-        std::vector<int> num_config_cumsum;
-        int num_atom_sum; 
-        int num_atom_min; 
-        int num_atom_max; 
-        int num_config_sum;    
-
-        double *lattice=NULL;
-        double *energy=NULL; 
-        double *stress=NULL;
-        double *position=NULL;
-        double *force=NULL;
-        int *atomtype=NULL;
-
-        int training = 1;
-        int normalizeenergy = 1;
-        int training_analysis = 1;
-        int test_analysis = 1;
-        int training_calculation = 0;
-        int test_calculation = 0;
-        int randomize = 1;    
-        double percentage = 1.0;    
-
-        double fitting_weights[12] = {0.0, 0.0, 0.0, 1, 1, 0, 0, 1, 1, 1, 1, 0};
-
-        void copydatainfo(datastruct &data) {
-            data.data_path = data_path;        
-            data.file_format = file_format;
-            data.file_extension = file_extension;              
-            data.data_files = data_files;
-            data.filenames = filenames;
-            data.training_analysis = training_analysis;
-            data.test_analysis = test_analysis;
-            data.training_calculation = training_calculation;
-            data.test_calculation = test_calculation;
-            data.percentage = percentage;
-            data.randomize = randomize;
-            data.training = training;        
-            data.normalizeenergy = normalizeenergy;
-            for (int i = 0; i < 12; i++)
-                data.fitting_weights[i] = fitting_weights[i];
-        }                
-
-        void freememory(int backend)
-        {
-            TemplateFree(lattice, backend);        
-            TemplateFree(energy, backend);        
-            TemplateFree(stress, backend);        
-            TemplateFree(position, backend);        
-            TemplateFree(force, backend);        
-            TemplateFree(atomtype, backend);        
-        }            
-    };
-
-    struct neighborstruct {
-        int *alist=NULL;
-        int *pairnum=NULL;
-        int *pairnum_cumsum=NULL;
-        int *pairlist=NULL;
-        double *y=NULL;        
-
-        int natom;    
-        int nalist;    
-        int natom_max;
-        int sze;
-        int sza;
-        int szy;    
-        int szp;    
-
-        void freememory(int backend)
-        {
-            TemplateFree(alist, backend);        
-            TemplateFree(pairnum, backend);        
-            TemplateFree(pairnum_cumsum, backend);        
-            TemplateFree(pairlist, backend);        
-            TemplateFree(y, backend);        
-        }                
-    };
-
-    struct descriptorstruct {
-        double *gd=NULL;  // global descriptors    
-        double *gdd=NULL; // derivatives of global descriptors and peratom descriptors
-        double *A=NULL;  // least-square matrix for all descriptors    
-        double *b=NULL;  // least-square vector for all descriptors    
-        double *c=NULL;  // coefficents of descriptors
-        int *tmpint=NULL;        
-        int szd;
-        int szi;
-
-        void freememory(int backend)
-        {
-            TemplateFree(gd, backend);     
-            TemplateFree(gdd, backend);     
-            TemplateFree(A, backend);        
-            TemplateFree(b, backend);       
-            TemplateFree(c, backend);       
-            TemplateFree(tmpint, backend);        
-        }                
-    };
+  class NeighList *list;
+  std::vector<std::string> globVector(const std::string& pattern, std::vector<std::string> & files);
     
-    datastruct traindata;
-    datastruct testdata;
-    descriptorstruct desc;            
-    neighborstruct nb;
-    class CPOD *podptr;
+  bool is_a_number(std::string line);
     
-    // constructor 
-    CPODFIT(class LAMMPS *, int, char **);
-    //CPODFIT(std::string pod_file, std::string data_file, std::string coeff_file); 
+public:    
+  struct datastruct {   
+    std::string file_format;
+    std::string file_extension;  
+    std::string data_path;  
+    std::vector<std::string> data_files;   
+    std::vector<std::string> filenames;   
 
-    // destructor
-    ~CPODFIT() override;
-    
-    void init() override;
-    void init_list(int, class NeighList *) override;
+    std::vector<int> num_atom;
+    std::vector<int> num_atom_cumsum;
+    std::vector<int> num_atom_each_file;
+    std::vector<int> num_config;
+    std::vector<int> num_config_cumsum;
+    int num_atom_sum; 
+    int num_atom_min; 
+    int num_atom_max; 
+    int num_config_sum;  
+
+    double *lattice=NULL;
+    double *energy=NULL; 
+    double *stress=NULL;
+    double *position=NULL;
+    double *force=NULL;
+    int *atomtype=NULL;
+
+    int training = 1;
+    int normalizeenergy = 1;
+    int training_analysis = 1;
+    int test_analysis = 1;
+    int training_calculation = 0;
+    int test_calculation = 0;
+    int randomize = 1;  
+    double percentage = 1.0;  
+
+    double fitting_weights[12] = {0.0, 0.0, 0.0, 1, 1, 0, 0, 1, 1, 1, 1, 0};
+
+    void copydatainfo(datastruct &data) {
+      data.data_path = data_path;    
+      data.file_format = file_format;
+      data.file_extension = file_extension;        
+      data.data_files = data_files;
+      data.filenames = filenames;
+      data.training_analysis = training_analysis;
+      data.test_analysis = test_analysis;
+      data.training_calculation = training_calculation;
+      data.test_calculation = test_calculation;
+      data.percentage = percentage;
+      data.randomize = randomize;
+      data.training = training;    
+      data.normalizeenergy = normalizeenergy;
+      for (int i = 0; i < 12; i++)
+        data.fitting_weights[i] = fitting_weights[i];
+    }        
+
+    void freememory(int backend)
+    {
+      TemplateFree(lattice, backend);    
+      TemplateFree(energy, backend);    
+      TemplateFree(stress, backend);    
+      TemplateFree(position, backend);    
+      TemplateFree(force, backend);    
+      TemplateFree(atomtype, backend);    
+    }      
+  };
+
+  struct neighborstruct {
+    int *alist=NULL;
+    int *pairnum=NULL;
+    int *pairnum_cumsum=NULL;
+    int *pairlist=NULL;
+    double *y=NULL;    
+
+    int natom;  
+    int nalist;  
+    int natom_max;
+    int sze;
+    int sza;
+    int szy;  
+    int szp;  
+
+    void freememory(int backend)
+    {
+      TemplateFree(alist, backend);    
+      TemplateFree(pairnum, backend);    
+      TemplateFree(pairnum_cumsum, backend);    
+      TemplateFree(pairlist, backend);    
+      TemplateFree(y, backend);    
+    }        
+  };
+
+  struct descriptorstruct {
+    double *gd=NULL;  // global descriptors  
+    double *gdd=NULL; // derivatives of global descriptors and peratom descriptors
+    double *A=NULL;  // least-square matrix for all descriptors  
+    double *b=NULL;  // least-square vector for all descriptors  
+    double *c=NULL;  // coefficents of descriptors
+    int *tmpint=NULL;    
+    int szd;
+    int szi;
+
+    void freememory(int backend)
+    {
+      TemplateFree(gd, backend);   
+      TemplateFree(gdd, backend);   
+      TemplateFree(A, backend);    
+      TemplateFree(b, backend);     
+      TemplateFree(c, backend);     
+      TemplateFree(tmpint, backend);    
+    }        
+  };
   
-    // main 
-    void compute_array() override;
-                  
-    void read_data_file(double *fitting_weights, std::string &file_format, std::string &file_extension, 
-        std::string &test_path, std::string &training_path, std::string data_file);
+  datastruct traindata;
+  datastruct testdata;
+  descriptorstruct desc;      
+  neighborstruct nb;
+  class CPOD *podptr;
+  
+  CPODFIT(class LAMMPS *, int, char **);
 
-    void get_exyz_files(std::vector<std::string>& files, std::string datapath, std::string extension);
-    
-    int get_number_atom_exyz(std::vector<int>& num_atom, int& num_atom_sum, std::string file);  
-    
-    int get_number_atoms(std::vector<int>& num_atom, std::vector<int> &num_atom_sum, std::vector<int>& num_config, std::vector<std::string> training_files);  
-    
-    void read_exyz_file(double *lattice, double *stress, double *energy, double *pos, double *forces, 
-        int *atomtype, std::string file, std::vector<std::string> species);
-    
-    void get_data(datastruct &data, std::vector<std::string> species);
+  ~CPODFIT() override;
+  
+  void init() override;
+  void init_list(int, class NeighList *) override;
+  
+  // main 
 
-    std::vector<int> linspace(int start_in, int end_in, int num_in);
-    
-    std::vector<int> shuffle(int start_in, int end_in, int num_in);
-    
-    std::vector<int> select(int n, double percentage, int randomize);
+  void compute_array() override;
+          
+  void read_data_file(double *fitting_weights, std::string &file_format, std::string &file_extension, 
+    std::string &test_path, std::string &training_path, std::string data_file);
 
-    void select_data(datastruct &newdata, datastruct data);
-    
-    void read_data_files(std::string data_file, std::vector<std::string> species);
-    
-    int latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx);
-    
-    int podneighborlist(int *neighlist, int *numneigh, double *r, double rcutsq, int nx, int N, int dim);
-    
-    int podfullneighborlist(double *y, int *alist, int *neighlist, int *numneigh, int *numneighsum, 
-        double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx);
-    
-    void allocate_memory(datastruct data);
-    
-    void linear_descriptors(datastruct data, int ci);
-    
-    void quadratic_descriptors(datastruct data, int ci);
-    
-    void cubic_descriptors(datastruct data, int ci);
+  void get_exyz_files(std::vector<std::string>& files, std::string datapath, std::string extension);
+  
+  int get_number_atom_exyz(std::vector<int>& num_atom, int& num_atom_sum, std::string file);  
+  
+  int get_number_atoms(std::vector<int>& num_atom, std::vector<int> &num_atom_sum, std::vector<int>& num_config, std::vector<std::string> training_files);  
+  
+  void read_exyz_file(double *lattice, double *stress, double *energy, double *pos, double *forces, 
+    int *atomtype, std::string file, std::vector<std::string> species);
+  
+  void get_data(datastruct &data, std::vector<std::string> species);
 
-    void least_squares_matrix(datastruct data, int ci);
-    
-    void least_squares_fit(datastruct data);
-    
-    void print_analysis(datastruct data, double *outarray, double *errors);
-    
-    void error_analsysis(datastruct data, double *coeff);
-    
-    double energyforce_calculation(double *force, double *coeff, datastruct data, int ci);
-    
-    void energyforce_calculation(datastruct data, double *coeff);        
-    
-    template <typename T> void writearray2file(const char* filename, T *a, int N, int backend);
-    
-//     void read_data_file(double *fitting_weights, std::string &file_format, std::string &file_extension, 
-//         std::string &test_path, std::string &training_path, std::string data_file);
-// 
-//     void get_exyz_files(std::vector<std::string>& files, std::string datapath, std::string extension);
-//     
-//     int get_number_atom_exyz(std::vector<int>& num_atom, int& num_atom_sum, std::string file);  
-//     
-//     int get_number_atoms(std::vector<int>& num_atom, std::vector<int> &num_atom_sum, std::vector<int>& num_config, std::vector<std::string> training_files);  
-//     
-//     void read_exyz_file(double *lattice, double *stress, double *energy, double *pos, double *forces, 
-//         int *atomtype, std::string file, std::vector<std::string> species);
-//     
-//     void get_data(datastruct &data, std::vector<std::string> species);
-// 
-//     std::vector<int> linspace(int start_in, int end_in, int num_in);
-//     
-//     std::vector<int> shuffle(int start_in, int end_in, int num_in);
-//     
-//     std::vector<int> select(int n, double percentage, int randomize);
-// 
-//     void select_data(datastruct &newdata, datastruct data);
-//     
-//     void read_data_files(std::string data_file, std::vector<std::string> species);
-//     
-//     int latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx);
-//     
-//     int podneighborlist(int *neighlist, int *numneigh, double *r, double rcutsq, int nx, int N, int dim);
-//     
-//     int podfullneighborlist(double *y, int *alist, int *neighlist, int *numneigh, int *numneighsum, 
-//         double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx);
-//     
-//     void allocate_memory(datastruct data);
-//     
-//     void linear_descriptors(datastruct data, int ci);
-//     
-//     void quadratic_descriptors(datastruct data, int ci);
-//     
-//     void cubic_descriptors(datastruct data, int ci);
-// 
-//     void least_squares_matrix(datastruct data, int ci);
-//     
-//     void least_squares_fit(datastruct data);
-//     
-//     void print_analysis(datastruct data, double *outarray, double *errors);
-//     
-//     void error_analsysis(datastruct data, double *coeff);
-//     
-//     void energyforce_calculation(datastruct data, double *coeff);
-//     
-//     template <typename T> void writearray2file(const char* filename, T *a, int N, int backend);
-    
+  std::vector<int> linspace(int start_in, int end_in, int num_in);
+  
+  std::vector<int> shuffle(int start_in, int end_in, int num_in);
+  
+  std::vector<int> select(int n, double percentage, int randomize);
+
+  void select_data(datastruct &newdata, datastruct data);
+  
+  void read_data_files(std::string data_file, std::vector<std::string> species);
+  
+  int latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx);
+  
+  int podneighborlist(int *neighlist, int *numneigh, double *r, double rcutsq, int nx, int N, int dim);
+  
+  int podfullneighborlist(double *y, int *alist, int *neighlist, int *numneigh, int *numneighsum, 
+    double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx);
+  
+  void allocate_memory(datastruct data);
+  
+  void linear_descriptors(datastruct data, int ci);
+  
+  void quadratic_descriptors(datastruct data, int ci);
+  
+  void cubic_descriptors(datastruct data, int ci);
+
+  void least_squares_matrix(datastruct data, int ci);
+  
+  void least_squares_fit(datastruct data);
+  
+  void print_analysis(datastruct data, double *outarray, double *errors);
+  
+  void error_analsysis(datastruct data, double *coeff);
+  
+  double energyforce_calculation(double *force, double *coeff, datastruct data, int ci);
+  
+  void energyforce_calculation(datastruct data, double *coeff);    
+  
+  template <typename T> void writearray2file(const char* filename, T *a, int N, int backend);
+  
 };
 
-}    // namespace LAMMPS_NS
+}  // namespace LAMMPS_NS
 
-#endif        
-#endif        
+#endif    
+#endif    
 
diff --git a/src/ML-POD/pair_pod.cpp b/src/ML-POD/pair_pod.cpp
index f1da2bb72b..f8ebec43b9 100644
--- a/src/ML-POD/pair_pod.cpp
+++ b/src/ML-POD/pair_pod.cpp
@@ -22,114 +22,110 @@ using namespace LAMMPS_NS;
 
 CPairPOD::CPairPOD(LAMMPS *lmp) : Pair(lmp)
 {
-    single_enable = 0;
-    restartinfo = 0;
-    one_coeff = 1;
-    manybody_flag = 1;
-    centroidstressflag = CENTROID_NOTAVAIL;
+  single_enable = 0;
+  restartinfo = 0;
+  one_coeff = 1;
+  manybody_flag = 1;
+  centroidstressflag = CENTROID_NOTAVAIL;
 }
 
 /* ---------------------------------------------------------------------- */
 
 CPairPOD::~CPairPOD()
 {
-    data.freememory(1);
-    this->free_memory();
-    TemplateFree(gd, backend);      
-    TemplateFree(energycoeff, backend);  
-    TemplateFree(forcecoeff, backend);  
-    TemplateFree(podcoeff, backend);      
-    
-    delete podptr;
-    
-    if (allocated) {
-        memory->destroy(setflag);        
-        memory->destroy(cutsq);
-        memory->destroy(scale);
-    }    
+  data.freememory(1);
+  this->free_memory();
+  TemplateFree(gd, backend);
+  TemplateFree(energycoeff, backend);
+  TemplateFree(forcecoeff, backend);
+  TemplateFree(podcoeff, backend);
+
+  delete podptr;
+
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    memory->destroy(scale);
+  }
 }
 
-/* ----------------------------------------------------------------------
-   This version is a straightforward implementation
-   ---------------------------------------------------------------------- */
-
 void CPairPOD::compute(int eflag, int vflag)
-{            
-    ev_init(eflag,vflag);    
-    vflag_fdotr = 1;    
-    
+{
+    ev_init(eflag,vflag);
+    vflag_fdotr = 1;
+
     double **x = atom->x;
     double **f = atom->f;
-    int **firstneigh = list->firstneigh;  
-    int *numneigh = list->numneigh;    
+    int **firstneigh = list->firstneigh;
+    int *numneigh = list->numneigh;
     int *type = atom->type;
     int *ilist = list->ilist;
     int nlocal = atom->nlocal;
     int inum = list->inum;
     int nall = inum + atom->nghost;
-    
+
     // initialize global descriptors to zero
-    int nd1234 = podptr->pod.nd1234;    
-    podptr->podArraySetValue(gd, 0.0, nd1234);                    
-  
+    int nd1234 = podptr->pod.nd1234;
+    podptr->podArraySetValue(gd, 0.0, nd1234);
+
     for (int ii = 0; ii < inum; ii++) {
         int i = ilist[ii];
         int jnum = numneigh[i];
 
         // allocate temporary memory
-        if (nijmax < jnum) { 
+        if (nijmax < jnum) {
             nijmax = PODMAX(nijmax, jnum);
             nablockmax = 1;
             this->free_tempmemory();
-            this->estimate_tempmemory();                            
+            this->estimate_tempmemory();
             this->allocate_tempmemory();
         }
-        
+
         // get neighbor pairs for atom i
-        this->lammpsNeighPairs(x, firstneigh, type, numneigh, i);    
+        this->lammpsNeighPairs(x, firstneigh, type, numneigh, i);
 
         // compute global POD descriptors for atom i
-        podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nd1234], numneighsum, 
-                typeai, idxi, ti, tj, 1, nij);                                
+        podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nd1234], numneighsum,
+                typeai, idxi, ti, tj, 1, nij);
     }
-    
+
     // compute energy and effective coefficients
-    eng_vdwl = podptr->calculate_energy(energycoeff, forcecoeff, gd, podcoeff);    
-    
+    eng_vdwl = podptr->calculate_energy(energycoeff, forcecoeff, gd, podcoeff);
+
     for (int ii = 0; ii < inum; ii++) {
         int i = ilist[ii];
-        
-        // get neighbor pairs for atom i
-        this->lammpsNeighPairs(x, firstneigh, type, numneigh, i);    
-    
-        // compute atomic force for atom i
-        podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum, 
-                typeai, idxi, ai, aj, ti, tj, 1, nij);              
-    }        
-                
-    if (vflag_fdotr) virial_fdotr_compute();    
 
-    
-//  printf("%d %d %d %d\n", eflag, vflag, vflag_fdotr, eflag_atom);    
-//    
+        // get neighbor pairs for atom i
+        this->lammpsNeighPairs(x, firstneigh, type, numneigh, i);
+
+        // compute atomic force for atom i
+        podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum,
+                typeai, idxi, ai, aj, ti, tj, 1, nij);
+    }
+
+    if (vflag_fdotr) virial_fdotr_compute();
+
+
+//  printf("%d %d %d %d\n", eflag, vflag, vflag_fdotr, eflag_atom);
+//
 //     if (eflag_atom) {
-//         eng_vdwl = this->lammpseatom(eatom, atom->x, list->firstneigh, atom->type, list->numneigh, 
+//         eng_vdwl = this->lammpseatom(eatom, atom->x, list->firstneigh, atom->type, list->numneigh,
+//                         list->ilist, list->inum, list->inum + atom->nghost);
+//
+//         this->lammpsforce(atom->f, atom->x, list->firstneigh, atom->type, list->numneigh,
 //                         list->ilist, list->inum, list->inum + atom->nghost);
-// 
-//         this->lammpsforce(atom->f, atom->x, list->firstneigh, atom->type, list->numneigh, 
-//                         list->ilist, list->inum, list->inum + atom->nghost);        
 //     }
 //     else {
-//         eng_vdwl = this->lammpsenergyforce(atom->f, atom->x, list->firstneigh, atom->type, list->numneigh, 
+//         eng_vdwl = this->lammpsenergyforce(atom->f, atom->x, list->firstneigh, atom->type, list->numneigh,
 //                     list->ilist, list->inum, list->inum + atom->nghost);
 //     }
-//             
+//
 // //     podptr->print_matrix("atom->f", 3, list->inum + atom->nghost, atom->f, 3);
-// //     podptr->print_matrix("atom->x", 3, list->inum + atom->nghost, atom->x, 3);    
+// //     podptr->print_matrix("atom->x", 3, list->inum + atom->nghost, atom->x, 3);
 // //     cout<<"Energy: "<< eng_vdwl<<endl;
 // //     podptr->print_matrix("virial", 1, 6, virial, 1);
-//     
-//     if (vflag_fdotr) virial_fdotr_compute();        
+//
+//     if (vflag_fdotr) virial_fdotr_compute();
 }
 
 /* ----------------------------------------------------------------------
@@ -139,7 +135,7 @@ void CPairPOD::compute(int eflag, int vflag)
 void CPairPOD::settings(int narg, char ** /* arg */)
 {
   if (narg > 0)
-    error->all(FLERR,"Illegal pair_style command");
+  error->all(FLERR,"Illegal pair_style command");
 }
 
 /* ----------------------------------------------------------------------
@@ -147,7 +143,7 @@ void CPairPOD::settings(int narg, char ** /* arg */)
 ------------------------------------------------------------------------- */
 
 void CPairPOD::coeff(int narg, char **arg)
-{            
+{
     // set default scaling    
     int n = atom->ntypes;
     memory->create(setflag,n+1,n+1,"pair:setflag");
@@ -155,30 +151,30 @@ void CPairPOD::coeff(int narg, char **arg)
     memory->create(scale,n+1,n+1,"pair:scale");
     map = new int[n+1];
     for (int ii = 0; ii < n+1; ii++)
-        for (int jj = 0; jj < n+1; jj++) 
-            scale[ii][jj] = 1.0;                      
+        for (int jj = 0; jj < n+1; jj++)
+            scale[ii][jj] = 1.0;
     allocated = 1;
-    
+
     if (narg < 4) error->all(FLERR,"Incorrect args for pair coefficients");
 //    if (narg != 5 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients");
 
     map_element2type(narg-4,&arg[4]);
 //     cout<<map[0]<<endl;
-//     cout<<map[1]<<endl;        
-    
+//     cout<<map[1]<<endl;
+
     std::string pod_file = std::string(arg[2]);  // pod input file
-    std::string coeff_file = std::string(arg[3]); // coefficient input file       
-    std::string data_file;                       // data input file           
-  
-//     if (narg>4) data_file = std::string(arg[4]); // data input file     
+    std::string coeff_file = std::string(arg[3]); // coefficient input file
+    std::string data_file;                       // data input file
+
+//     if (narg>4) data_file = std::string(arg[4]); // data input file
 //     else data_file = "";
-    
+
     data_file = "";
-    this->InitPairPOD(pod_file, coeff_file, data_file);        
-    
+    this->InitPairPOD(pod_file, coeff_file, data_file);
+
     for (int ii = 0; ii < n+1; ii++)
-        for (int jj = 0; jj < n+1; jj++) 
-            cutsq[ii][jj] = podptr->pod.rcut*podptr->pod.rcut;                          
+        for (int jj = 0; jj < n+1; jj++)
+            cutsq[ii][jj] = podptr->pod.rcut*podptr->pod.rcut;
 }
 
 /* ----------------------------------------------------------------------
@@ -188,9 +184,10 @@ void CPairPOD::coeff(int narg, char **arg)
 void CPairPOD::init_style()
 {
   if (force->newton_pair == 0)
-    error->all(FLERR,"Pair style POD requires newton pair on");
+  error->all(FLERR,"Pair style POD requires newton pair on");
 
   // need a full neighbor list
+
   neighbor->add_request(this, NeighConst::REQ_FULL);
 }
 
@@ -200,13 +197,11 @@ void CPairPOD::init_style()
 
 double CPairPOD::init_one(int i, int j)
 {
-    if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
-    scale[j][i] = scale[i][j];
-    return podptr->pod.rcut;    
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+  scale[j][i] = scale[i][j];
+  return podptr->pod.rcut;
 }
 
-/* ---------------------------------------------------------------------- */
-
 /* ----------------------------------------------------------------------
    memory usage
 ------------------------------------------------------------------------- */
@@ -214,17 +209,6 @@ double CPairPOD::init_one(int i, int j)
 double CPairPOD::memory_usage()
 {
   double bytes = Pair::memory_usage();
-
-//   int n = atom->ntypes+1;
-//   bytes += (double)n*n*sizeof(int);      // setflag
-//   bytes += (double)n*n*sizeof(double);   // cutsq
-//   bytes += (double)n*n*sizeof(double);   // scale
-//   bytes += (double)n*sizeof(int);        // map
-//   bytes += (double)beta_max*ncoeff*sizeof(double); // bispectrum
-//   bytes += (double)beta_max*ncoeff*sizeof(double); // beta
-// 
-//   bytes += podptr->memory_usage(); // SNA object
-
   return bytes;
 }
 
@@ -238,880 +222,879 @@ void *CPairPOD::extract(const char *str, int &dim)
 void CPairPOD::InitPairPOD(std::string pod_file, std::string coeff_file, std::string data_file)
 {
     podptr = new CPOD(lmp, pod_file, coeff_file);
-    
+
     if (data_file != "")
-        this->read_data_files(data_file, podptr->pod.species);       
-    //else 
-    //    error->all(FLERR,"\n Error: Data filename is empty");    
-    
-    if ((int) data.data_path.size() > 1) { 
+        this->read_data_files(data_file, podptr->pod.species);
+    //else
+    //    error->all(FLERR,"\n Error: Data filename is empty");
+
+    if ((int) data.data_path.size() > 1) {
         podpairlist = 1;
-        lammpspairlist = 0;        
+        lammpspairlist = 0;
     }
     else {
         podpairlist = 0;
-        lammpspairlist = 1;        
+        lammpspairlist = 1;
     }
-                            
-    // get POD coefficients from an input file           
-    if (coeff_file != "") {        
-        TemplateMalloc(&podcoeff, podptr->pod.nd, backend);        
+
+    // get POD coefficients from an input file
+    if (coeff_file != "") {
+        TemplateMalloc(&podcoeff, podptr->pod.nd, backend);
         TemplateMalloc(&energycoeff, podptr->pod.nd1234, backend);
         TemplateMalloc(&forcecoeff, podptr->pod.nd1234, backend);
         TemplateMalloc(&gd, podptr->pod.nd1234, backend);
-        podptr->podArrayCopy(podcoeff, podptr->pod.coeff, podptr->pod.nd);    
-    }                
+        podptr->podArrayCopy(podcoeff, podptr->pod.coeff, podptr->pod.nd);
+    }
 }
 
 bool CPairPOD::is_a_number(std::string line)
-{    
-    return isdigit(line.at(0));
+{
+  return isdigit(line.at(0));
 }
 
-void CPairPOD::read_data_file(double *inputs, std::string &file_format, std::string &file_extension, 
-        std::string &data_path, std::string data_file)
+void CPairPOD::read_data_file(double *inputs, std::string &file_format, std::string &file_extension,
+    std::string &data_path, std::string data_file)
 {
-    std::ifstream file_in(data_file);
-    if (!file_in) error->all(FLERR,"Error: Data input file is not found");
-    
-    std::string line;        
-    while (std::getline(file_in, line)) // Read next line to `line`, stop if no more lines.
-    {                                            
-        if (line != "") {
-            std::string s, s2;
-            double d;
-            
-            std::istringstream ss_line(line);                                    
-            ss_line >> s;
-                                    
-            if (s == "error_analysis_for_data_set") {
-                ss_line >> d;           
-                inputs[0] = d;               
-            }
-            else if (s == "save_calculation_in_binary_files") {
-                ss_line >> d;           
-                inputs[1] = d;               
-            }
-            else if (s == "save_frequency") {
-                ss_line >> d;           
-                inputs[2] = d;               
-            }
-            else if (s == "run_molecular_dynamics_simulation") {
-                ss_line >> d;           
-                inputs[3] = d;               
-            }            
-            else if (s == "number_of_atoms_per_computation_block") {
-                ss_line >> d;           
-                inputs[4] = d;               
-            }            
-            else if (s == "random_rotation") {
-                ss_line >> d;           
-                inputs[5] = d;               
-            }                        
-            else if (s != "#") {
-                ss_line >> s2;                
-                if (s == "file_format") file_format = s2;
-                if (s == "file_extension") file_extension = s2;
-                if (s == "path_to_data_set") {
-                    data_path = s2;                    
-                    while(ss_line >> s2){    
-                        data_path = data_path + " " + s2;   
-                    }                        
-                    //data_path.erase(std::remove(data_path.begin(), data_path.end(), '"'), data_path.end());                                        
-                    data_path.erase(data_path.begin());                    
-                    data_path.erase(data_path.end()-1);                                        
-                }                
-            }
+  std::ifstream file_in(data_file);
+  if (!file_in) error->all(FLERR,"Error: Data input file is not found");
+
+  std::string line;
+  while (std::getline(file_in, line)) // Read next line to `line`, stop if no more lines.
+  {
+    if (line != "") {
+      std::string s, s2;
+      double d;
+
+      std::istringstream ss_line(line);
+      ss_line >> s;
+
+      if (s == "error_analysis_for_data_set") {
+        ss_line >> d;
+        inputs[0] = d;
+      }
+      else if (s == "save_calculation_in_binary_files") {
+        ss_line >> d;
+        inputs[1] = d;
+      }
+      else if (s == "save_frequency") {
+        ss_line >> d;
+        inputs[2] = d;
+      }
+      else if (s == "run_molecular_dynamics_simulation") {
+        ss_line >> d;
+        inputs[3] = d;
+      }
+      else if (s == "number_of_atoms_per_computation_block") {
+        ss_line >> d;
+        inputs[4] = d;
+      }
+      else if (s == "random_rotation") {
+        ss_line >> d;
+        inputs[5] = d;
+      }
+      else if (s != "#") {
+        ss_line >> s2;
+        if (s == "file_format") file_format = s2;
+        if (s == "file_extension") file_extension = s2;
+        if (s == "path_to_data_set") {
+          data_path = s2;
+          while(ss_line >> s2){
+            data_path = data_path + " " + s2;
+          }
+          //data_path.erase(std::remove(data_path.begin(), data_path.end(), '"'), data_path.end());
+          data_path.erase(data_path.begin());
+          data_path.erase(data_path.end()-1);
         }
-    }        
-    file_in.close();
-    
-    if (inputs[4] == 0) inputs[4] = blocksize;           
-    
-    std::cout<<"**************** Begin of Data File ****************"<<std::endl;
-    std::cout<<"file format: "<<file_format<<std::endl;
-    std::cout<<"file extension: "<<file_extension<<std::endl;
-    std::cout<<"path to data set: "<<data_path<<std::endl;
-    std::cout<<"error analysis for data set: "<<inputs[0]<<std::endl;
-    std::cout<<"run MD simulation: "<<inputs[3]<<std::endl;
-    std::cout<<"save calculation fin binary files: "<<inputs[1]<<std::endl;
-    std::cout<<"save frequency: "<<inputs[2]<<std::endl;   
-    std::cout<<"number of atoms per computation block: "<<inputs[4]<<std::endl;    
-    std::cout<<"Apply random rotation to configurations: "<<inputs[5]<<std::endl;    
-    std::cout<<"**************** End of Data File ****************"<<std::endl<<std::endl;
+      }
+    }
+  }
+  file_in.close();
+
+  if (inputs[4] == 0) inputs[4] = blocksize;
+
+  std::cout<<"**************** Begin of Data File ****************"<<std::endl;
+  std::cout<<"file format: "<<file_format<<std::endl;
+  std::cout<<"file extension: "<<file_extension<<std::endl;
+  std::cout<<"path to data set: "<<data_path<<std::endl;
+  std::cout<<"error analysis for data set: "<<inputs[0]<<std::endl;
+  std::cout<<"run MD simulation: "<<inputs[3]<<std::endl;
+  std::cout<<"save calculation fin binary files: "<<inputs[1]<<std::endl;
+  std::cout<<"save frequency: "<<inputs[2]<<std::endl;
+  std::cout<<"number of atoms per computation block: "<<inputs[4]<<std::endl;
+  std::cout<<"Apply random rotation to configurations: "<<inputs[5]<<std::endl;
+  std::cout<<"**************** End of Data File ****************"<<std::endl<<std::endl;
 }
 
 std::vector<std::string> CPairPOD::globVector(const std::string& pattern, std::vector<std::string> & files)
 {
-    glob_t glob_result;
-    glob(pattern.c_str(),GLOB_TILDE,NULL,&glob_result);
-    for(unsigned int i=0;i<glob_result.gl_pathc;++i){
-      std::string s = string(glob_result.gl_pathv[i]);
-      //std::cout << s << "\n";
-      files.push_back(s);
+  glob_t glob_result;
+  glob(pattern.c_str(),GLOB_TILDE,NULL,&glob_result);
+  for(unsigned int i=0;i<glob_result.gl_pathc;++i){
+    std::string s = string(glob_result.gl_pathv[i]);
+    files.push_back(s);
+  }
+  globfree(&glob_result);
+  return files;
+}
+
+void CPairPOD::get_exyz_files(std::vector<std::string>& files, std::string datapath, std::string extension)
+{
+  std::vector<std::string> res = this->globVector(datapath + "/*." + extension, files);
+}
+
+int CPairPOD::get_number_atom_exyz(std::vector<int>& num_atom, int& num_atom_sum, std::string file)
+{
+  std::ifstream datafile(file);
+  if (!datafile) {/*error*/}
+
+  std::string line;
+  int num_configs = 0;
+  num_atom_sum = 0;
+  while (std::getline(datafile, line)) // Read next line to `line`, stop if no more lines.
+  {
+    int d;
+    if (this->is_a_number(line)) {
+      d = std::stoi(line);
+      num_atom.push_back(d);
+      num_configs += 1;
+      num_atom_sum += d;
     }
-    globfree(&glob_result);
-    return files;
+  }
+  datafile.close();
+
+  return num_configs;
 }
 
-void CPairPOD::get_exyz_files(std::vector<std::string>& files, std::string datapath, std::string extension)  
+int CPairPOD::get_number_atoms(std::vector<int>& num_atom, std::vector<int> &num_atom_sum, std::vector<int>& num_config, std::vector<std::string> training_files)
 {
-    std::vector<std::string> res = this->globVector(datapath + "/*." + extension, files);
-} 
+  int nfiles = training_files.size(); // number of files
+  int d, n;
 
-int CPairPOD::get_number_atom_exyz(std::vector<int>& num_atom, int& num_atom_sum, std::string file)  
-{
-    std::ifstream datafile(file);
-    if (!datafile) {/*error*/}    
-               
-    std::string line; 
-    int num_configs = 0;
-    num_atom_sum = 0;
-    while (std::getline(datafile, line)) // Read next line to `line`, stop if no more lines.
-    {
-        int d;
-        if (this->is_a_number(line)) {            
-            d = std::stoi(line);
-            num_atom.push_back(d);                                        
-            num_configs += 1;
-            num_atom_sum += d;
-        }        
-    }    
-    datafile.close();
-    
-    return num_configs;
+  for (int i=0; i<nfiles; i++) {
+    d = this->get_number_atom_exyz(num_atom, n, training_files[i]);
+    num_config.push_back(d);
+    num_atom_sum.push_back(n);
+  }
+
+  int num_atom_all = 0;
+  for (int i=0; i< (int) num_atom.size(); i++)
+    num_atom_all += num_atom[i];
+
+  return num_atom_all;
 }
 
-int CPairPOD::get_number_atoms(std::vector<int>& num_atom, std::vector<int> &num_atom_sum, std::vector<int>& num_config, std::vector<std::string> training_files)  
+void CPairPOD::read_exyz_file(double *lattice, double *stress, double *energy, double *pos,
+    double *vel, double *forces, int *atomtype, std::string file, std::vector<std::string> species)
 {
-    int nfiles = training_files.size(); // number of files
-    int d, n;
-    
-    for (int i=0; i<nfiles; i++) {
-        d = this->get_number_atom_exyz(num_atom, n, training_files[i]);  
-        num_config.push_back(d);  
-        num_atom_sum.push_back(n);  
-    }
-        
-    int num_atom_all = 0;
-    for (int i=0; i< (int) num_atom.size(); i++)
-        num_atom_all += num_atom[i];
-    
-    return num_atom_all;
-}
+  std::ifstream datafile(file);
+  if (!datafile) {/*error*/}
 
-void CPairPOD::read_exyz_file(double *lattice, double *stress, double *energy, double *pos, 
-        double *vel, double *forces, int *atomtype, std::string file, std::vector<std::string> species)  
-{
-    std::ifstream datafile(file);
-    if (!datafile) {/*error*/}    
-               
-    std::string substr1 = "nergy";
-    //std::string substr2 = "ttice";
-    std::string substr3 = "tress";
-        
-    int cfi = 0, nat=0, k = 0, ns = species.size();
-    double d; 
-    
-    std::string line;           
-    while (std::getline(datafile, line)) // Read next line to `line`, stop if no more lines.
-    {
-        if (line.substr(1,6) == "attice") {
-            int index1 = line.find(substr1);
-            //int index2 = line.find(substr2);
-            int index3 = line.find(substr3);
-                                    
-            if (line.substr(index1,6) == "nergy=") {      
-                std::string s1 = line.substr(index1+6,-1);
-                int ind = s1.find(" ");
-                energy[cfi] = stod(line.substr(index1+6,ind));
-            }
-            
-            //std::cout<<line<<std::endl;
-            if (line.substr(1,6) == "attice") {      
-                //std::string s1 = line.substr(0,-1);
-                int ind1 = line.find("\"");
-                int ind2 = line.find("\"",ind1+1);
-                std::istringstream ss(line.substr(ind1+1,ind2-ind1));    
-                //std::cout<<line.substr(ind1+1,ind2-ind1-1)<<std::endl;
-                k = 0;
-                while(ss >> d){            
-                    lattice[k + 9*cfi] = d;
-                    k += 1;
-                }                
-            }
-            
-            if (line.substr(index3,6) == "tress=") {      
-                std::string s1 = line.substr(index3+7,-1);
-                int ind = s1.find("\"");
-                std::istringstream ss(line.substr(index3+7,ind));    
-                k = 0;
-                while(ss >> d){            
-                    stress[k + 9*cfi] = d;
-                    k += 1;
-                }                
-            }
-                        
-            cfi += 1;            
+  std::string substr1 = "nergy";
+  std::string substr3 = "tress";
+
+  int cfi = 0, nat=0, k = 0, ns = species.size();
+  double d;
+
+  std::string line;
+  while (std::getline(datafile, line)) // Read next line to `line`, stop if no more lines.
+  {
+    if (line.substr(1,6) == "attice") {
+      int index1 = line.find(substr1);
+      int index3 = line.find(substr3);
+
+      if (line.substr(index1,6) == "nergy=") {
+        std::string s1 = line.substr(index1+6,-1);
+        int ind = s1.find(" ");
+        energy[cfi] = stod(line.substr(index1+6,ind));
+      }
+
+      if (line.substr(1,6) == "attice") {
+        int ind1 = line.find("\"");
+        int ind2 = line.find("\"",ind1+1);
+        std::istringstream ss(line.substr(ind1+1,ind2-ind1));
+        k = 0;
+        while(ss >> d){
+          lattice[k + 9*cfi] = d;
+          k += 1;
         }
-        else if (!this->is_a_number(line)) {            
-            std::string s0;
-            std::istringstream ss(line);                        
-            ss >> s0;
-                    
-            for (int ii=0; ii<ns; ii++)
-                if (species[ii] == s0)
-                    atomtype[nat] = ii+1;
-                
-            k = 0;
-            while(ss >> d){            
-                if (k >= 0 && k <=2) pos[k + 3*nat] = d;
-                if (k >= 3 && k <=5) forces[k-3 + 3*nat] = d;
-                if (k >= 6 && k <=8) vel[k-6 + 3*nat] = d;
-                k += 1;
-            }          
-            nat += 1;             
-        }                
-    }    
-    datafile.close();    
+      }
+
+      if (line.substr(index3,6) == "tress=") {
+        std::string s1 = line.substr(index3+7,-1);
+        int ind = s1.find("\"");
+        std::istringstream ss(line.substr(index3+7,ind));
+        k = 0;
+        while(ss >> d){
+          stress[k + 9*cfi] = d;
+          k += 1;
+        }
+      }
+
+      cfi += 1;
+    }
+    else if (!this->is_a_number(line)) {
+      std::string s0;
+      std::istringstream ss(line);
+      ss >> s0;
+
+      for (int ii=0; ii<ns; ii++)
+        if (species[ii] == s0)
+          atomtype[nat] = ii+1;
+
+      k = 0;
+      while(ss >> d){
+        if (k >= 0 && k <=2) pos[k + 3*nat] = d;
+        if (k >= 3 && k <=5) forces[k-3 + 3*nat] = d;
+        if (k >= 6 && k <=8) vel[k-6 + 3*nat] = d;
+        k += 1;
+      }
+      nat += 1;
+    }
+  }
+  datafile.close();
 }
 
 void CPairPOD::get_data(std::vector<std::string> species)
-{    
-    this->get_exyz_files(data.data_files, data.data_path, data.file_extension);
-    data.num_atom_sum = this->get_number_atoms(data.num_atom, data.num_atom_each_file, data.num_config, data.data_files);            
-    data.num_config_sum = data.num_atom.size();
-    
-    std::cout<<"data file     |    number of configurations     |     number of atoms "<<std::endl;
-    for (int i=0; i< (int) data.data_files.size(); i++) {
-        string filename = data.data_files[i].substr(data.data_path.size()+1,data.data_files[i].size());
-        data.filenames.push_back(filename.c_str());                                        
-        std::cout<<data.filenames[i]<<"   |   "<<data.num_config[i]<<"   |   "<<data.num_atom_each_file[i]<< std::endl;  
-        //std::cout<<data.data_files[i].substr(data.data_path.size()+1,data.data_files[i].size())<<std::endl;
-    }    
-    std::cout << "number of files: " <<data.data_files.size() << std::endl;   
-    std::cout << "number of configurations in all files: " <<data.num_config_sum << std::endl;   
-    std::cout << "number of atoms in all files: " <<data.num_atom_sum << std::endl;       
-    
-    int n = data.num_config_sum;
-    data.lattice = (double *) malloc(9*n*sizeof(double));
-    data.stress = (double *) malloc(9*n*sizeof(double));
-    data.energy = (double *) malloc(n*sizeof(double));    
-    n = data.num_atom_sum;
-    data.position = (double *) malloc(3*n*sizeof(double));
-    data.velocity = (double *) malloc(3*n*sizeof(double));
-    data.force = (double *) malloc(3*n*sizeof(double));
-    data.atomtype = (int *) malloc(n*sizeof(int));    
-    
-    int nfiles = data.data_files.size(); // number of files    
-    int nconfigs = 0;
-    int natoms = 0;
-    for (int i=0; i<nfiles; i++) {        
-        this->read_exyz_file(&data.lattice[9*nconfigs], &data.stress[9*nconfigs], &data.energy[nconfigs], 
-                &data.position[3*natoms], &data.velocity[3*natoms], &data.force[3*natoms], &data.atomtype[natoms], 
-                data.data_files[i], species);          
-        nconfigs += data.num_config[i];
-        natoms += data.num_atom_each_file[i];
-    }    
-    
-    int len = data.num_atom.size();
-    data.num_atom_min = podptr->podArrayMin(&data.num_atom[0], len);    
-    data.num_atom_max = podptr->podArrayMax(&data.num_atom[0], len);    
-    data.num_atom_cumsum.resize(len+1);
-    podptr->podCumsum(&data.num_atom_cumsum[0], &data.num_atom[0], len+1); 
-    
-    data.num_config_cumsum.resize(nfiles+1);
-    podptr->podCumsum(&data.num_config_cumsum[0], &data.num_config[0], nfiles+1); 
-    
-    std::cout << "minimum number of atoms: " <<data.num_atom_min << std::endl;   
-    std::cout << "maximum number of atoms: " <<data.num_atom_max << std::endl;   
+{
+  this->get_exyz_files(data.data_files, data.data_path, data.file_extension);
+  data.num_atom_sum = this->get_number_atoms(data.num_atom, data.num_atom_each_file, data.num_config, data.data_files);
+  data.num_config_sum = data.num_atom.size();
+
+  std::cout<<"data file   |  number of configurations   |   number of atoms "<<std::endl;
+  for (int i=0; i< (int) data.data_files.size(); i++) {
+    string filename = data.data_files[i].substr(data.data_path.size()+1,data.data_files[i].size());
+    data.filenames.push_back(filename.c_str());
+    std::cout<<data.filenames[i]<<"   |   "<<data.num_config[i]<<"   |   "<<data.num_atom_each_file[i]<< std::endl;
+    //std::cout<<data.data_files[i].substr(data.data_path.size()+1,data.data_files[i].size())<<std::endl;
+  }
+  std::cout << "number of files: " <<data.data_files.size() << std::endl;
+  std::cout << "number of configurations in all files: " <<data.num_config_sum << std::endl;
+  std::cout << "number of atoms in all files: " <<data.num_atom_sum << std::endl;
+
+  int n = data.num_config_sum;
+  data.lattice = (double *) malloc(9*n*sizeof(double));
+  data.stress = (double *) malloc(9*n*sizeof(double));
+  data.energy = (double *) malloc(n*sizeof(double));
+  n = data.num_atom_sum;
+  data.position = (double *) malloc(3*n*sizeof(double));
+  data.velocity = (double *) malloc(3*n*sizeof(double));
+  data.force = (double *) malloc(3*n*sizeof(double));
+  data.atomtype = (int *) malloc(n*sizeof(int));
+
+  int nfiles = data.data_files.size(); // number of files
+  int nconfigs = 0;
+  int natoms = 0;
+  for (int i=0; i<nfiles; i++) {
+    this->read_exyz_file(&data.lattice[9*nconfigs], &data.stress[9*nconfigs], &data.energy[nconfigs],
+        &data.position[3*natoms], &data.velocity[3*natoms], &data.force[3*natoms], &data.atomtype[natoms],
+        data.data_files[i], species);
+    nconfigs += data.num_config[i];
+    natoms += data.num_atom_each_file[i];
+  }
+
+  int len = data.num_atom.size();
+  data.num_atom_min = podptr->podArrayMin(&data.num_atom[0], len);
+  data.num_atom_max = podptr->podArrayMax(&data.num_atom[0], len);
+  data.num_atom_cumsum.resize(len+1);
+  podptr->podCumsum(&data.num_atom_cumsum[0], &data.num_atom[0], len+1);
+
+  data.num_config_cumsum.resize(nfiles+1);
+  podptr->podCumsum(&data.num_config_cumsum[0], &data.num_config[0], nfiles+1);
+
+  std::cout << "minimum number of atoms: " <<data.num_atom_min << std::endl;
+  std::cout << "maximum number of atoms: " <<data.num_atom_max << std::endl;
 }
 
 void CPairPOD::read_data_files(std::string data_file, std::vector<std::string> species)
-{        
-    double inputs[100];
-    for (int i=0; i<100; i++) inputs[i] = 0;
-    
-    // read data input file to datastruct
-    this->read_data_file(inputs, data.file_format, data.file_extension, data.data_path, data_file);
-        
-    analysis = (int) inputs[0];
-    savecalculation = (int) inputs[1];
-    savefrequency = (int) inputs[2];
-    runMD = (int) inputs[3];    
-    blocksize = (int) inputs[4];    
-    randomrotation = (int) inputs[5];    
-    
-    if ((int) data.data_path.size() > 1) 
-        this->get_data(species);
-    else 
-        error->all(FLERR,"data set is not found");                 
+{
+  double inputs[100];
+  for (int i=0; i<100; i++) inputs[i] = 0;
+
+  // read data input file to datastruct
+  this->read_data_file(inputs, data.file_format, data.file_extension, data.data_path, data_file);
+
+  analysis = (int) inputs[0];
+  savecalculation = (int) inputs[1];
+  savefrequency = (int) inputs[2];
+  runMD = (int) inputs[3];
+  blocksize = (int) inputs[4];
+  randomrotation = (int) inputs[5];
+
+  if ((int) data.data_path.size() > 1)
+    this->get_data(species);
+  else
+    error->all(FLERR,"data set is not found");
 }
 
 void CPairPOD::get_atomblocks(int natom)
-{        
-    if (blocksize >= natom) {
-        numblocks = 1;
-        atomblocks[0] = 0;
-        atomblocks[1] = natom;
-    }
-    else {
-        numblocks = (int) ceil( ((double) natom)/((double) blocksize) ); 
-        
-        double delta = ((double) natom) / ((double) numblocks);
-        for(int i=0; i < numblocks; ++i)        
-            atomblocks[i]= (int) delta * i;                         
-        atomblocks[numblocks] = natom;              
-    }
-    if (numblocks > 1000) error->all(FLERR,"number of computation blocks can not be more than 1000. This error can be fixed by increasing the number of atoms per computation block.");
+{
+  if (blocksize >= natom) {
+    numblocks = 1;
+    atomblocks[0] = 0;
+    atomblocks[1] = natom;
+  }
+  else {
+    numblocks = (int) ceil( ((double) natom)/((double) blocksize) );
+
+    double delta = ((double) natom) / ((double) numblocks);
+    for(int i=0; i < numblocks; ++i)
+      atomblocks[i]= (int) delta * i;
+    atomblocks[numblocks] = natom;
+  }
+  if (numblocks > 1000) error->all(FLERR,"number of computation blocks can not be more than 1000. This error can be fixed by increasing the number of atoms per computation block.");
 }
 
 int CPairPOD::latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx)
 {
-    int m=0, n=0, p=0;
-    if (pbc[0] == 1) m = (int) ceil(rcut/a1[0]);    
-    if (pbc[1] == 1) n = (int) ceil(rcut/a2[1]);    
-    if (pbc[2] == 1) p = (int) ceil(rcut/a3[2]);                
-        
-    // index for the center lattice
-    int ind = m + (2*m+1)*(n) + (2*m+1)*(2*n+1)*(p);
-    
-    // number of lattices
-    int nl = (2*m+1)*(2*n+1)*(2*p+1);            
-        
-    //y = zeros(3, nx*nl)
-    for (int j=0; j<3*nx; j++)
-        y[j] = x[j];
-    int q = nx;
-        
-    for (int i = 0; i < (2*p+1); i++)
-        for (int j = 0; j < (2*n+1); j++)
-            for (int k = 0; k < (2*m+1); k++) {
-                int ii = k + (2*m+1)*j + (2*m+1)*(2*n+1)*i;                
-                if (ii != ind) {                    
-                    double x0 = a1[0]*(k - m) + a2[0]*(j - n) + a3[0]*(i - p);
-                    double x1 = a1[1]*(k - m) + a2[1]*(j - n) + a3[1]*(i - p);
-                    double x2 = a1[2]*(k - m) + a2[2]*(j - n) + a3[2]*(i - p);       
-                    for (int jj=0; jj<nx; jj++) {
-                        y[0+3*q] = x0 + x[0+3*jj]; 
-                        y[1+3*q] = x1 + x[1+3*jj]; 
-                        y[2+3*q] = x2 + x[2+3*jj]; 
-                        q = q + 1;                               
-                    }
-                }
-            }                
-    
-    //alist = zeros(Int32,nx*nl)
-    for (int i=0; i <nl; i++)
-        for (int j=0; j<nx; j++) 
-            alist[j + nx*i] = j;            
-    
-    return nl;
+  int m=0, n=0, p=0;
+  if (pbc[0] == 1) m = (int) ceil(rcut/a1[0]);
+  if (pbc[1] == 1) n = (int) ceil(rcut/a2[1]);
+  if (pbc[2] == 1) p = (int) ceil(rcut/a3[2]);
+
+  // index for the center lattice
+  int ind = m + (2*m+1)*(n) + (2*m+1)*(2*n+1)*(p);
+
+  // number of lattices
+  int nl = (2*m+1)*(2*n+1)*(2*p+1);
+
+  //y = zeros(3, nx*nl)
+  for (int j=0; j<3*nx; j++)
+    y[j] = x[j];
+  int q = nx;
+
+  for (int i = 0; i < (2*p+1); i++)
+    for (int j = 0; j < (2*n+1); j++)
+      for (int k = 0; k < (2*m+1); k++) {
+        int ii = k + (2*m+1)*j + (2*m+1)*(2*n+1)*i;
+        if (ii != ind) {
+          double x0 = a1[0]*(k - m) + a2[0]*(j - n) + a3[0]*(i - p);
+          double x1 = a1[1]*(k - m) + a2[1]*(j - n) + a3[1]*(i - p);
+          double x2 = a1[2]*(k - m) + a2[2]*(j - n) + a3[2]*(i - p);
+          for (int jj=0; jj<nx; jj++) {
+            y[0+3*q] = x0 + x[0+3*jj];
+            y[1+3*q] = x1 + x[1+3*jj];
+            y[2+3*q] = x2 + x[2+3*jj];
+            q = q + 1;
+          }
+        }
+      }
+
+  //alist = zeros(Int32,nx*nl)
+  for (int i=0; i <nl; i++)
+    for (int j=0; j<nx; j++)
+      alist[j + nx*i] = j;
+
+  return nl;
 }
 
 int CPairPOD::podneighborcount(double *r, double rcutsq, int nx, int N, int dim)
 {
-    int k = 0;
-    for (int i = 0; i<nx; i++) {
-        double *ri = &r[i*dim];
-        for (int j=0; j<N; j++) {
-            double *rj = &r[dim*j];                        
-            double rijsq = (ri[0]-rj[0])*(ri[0]-rj[0]) + (ri[1]-rj[1])*(ri[1]-rj[1]) + (ri[2]-rj[2])*((ri[2]-rj[2]));
-            if  ((rijsq > 1e-12) && (rijsq <= rcutsq)) k += 1;                                               
-        }
+  int k = 0;
+  for (int i = 0; i<nx; i++) {
+    double *ri = &r[i*dim];
+    for (int j=0; j<N; j++) {
+      double *rj = &r[dim*j];
+      double rijsq = (ri[0]-rj[0])*(ri[0]-rj[0]) + (ri[1]-rj[1])*(ri[1]-rj[1]) + (ri[2]-rj[2])*((ri[2]-rj[2]));
+      if  ((rijsq > 1e-12) && (rijsq <= rcutsq)) k += 1;
     }
-    return k; 
+  }
+  return k;
 }
 
 int CPairPOD::podneighborlist(int *neighlist, int *numneigh, double *r, double rcutsq, int nx, int N, int dim)
 {
-    int k = 0;
-    for (int i = 0; i<nx; i++) {
-        double *ri = &r[i*dim];
-        int inc = 0;
-        for (int j=0; j<N; j++) {
-            double *rj = &r[dim*j];                        
-            double rijsq = (ri[0]-rj[0])*(ri[0]-rj[0]) + (ri[1]-rj[1])*(ri[1]-rj[1]) + (ri[2]-rj[2])*((ri[2]-rj[2]));
-            if  ((rijsq > 1e-12) && (rijsq <= rcutsq))  { 
-                inc += 1;                                
-                neighlist[k] = j;          
-                k += 1;                                   
-            }
-        }
-        numneigh[i] = inc; 
+  int k = 0;
+  for (int i = 0; i<nx; i++) {
+    double *ri = &r[i*dim];
+    int inc = 0;
+    for (int j=0; j<N; j++) {
+      double *rj = &r[dim*j];
+      double rijsq = (ri[0]-rj[0])*(ri[0]-rj[0]) + (ri[1]-rj[1])*(ri[1]-rj[1]) + (ri[2]-rj[2])*((ri[2]-rj[2]));
+      if  ((rijsq > 1e-12) && (rijsq <= rcutsq))  {
+        inc += 1;
+        neighlist[k] = j;
+        k += 1;
+      }
     }
-    return k; 
+    numneigh[i] = inc;
+  }
+  return k;
 }
 
-int CPairPOD::podfullneighborlist(double *xy, int *alist, int *neighlist, int *numneigh, int *numneighsum, 
-        double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx)
+int CPairPOD::podfullneighborlist(double *xy, int *alist, int *neighlist, int *numneigh, int *numneighsum,
+    double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx)
 {
-    double rcutsq = rcut*rcut;    
-    int dim = 3, nl = 0, nn = 0;
-    
-    // number of lattices
-    nl = this->latticecoords(xy, alist, x, a1, a2, a3, rcut, pbc, nx);        
-    int N = nx*nl;
-            
-    // total number of neighbors
+  double rcutsq = rcut*rcut;
+  int dim = 3, nl = 0, nn = 0;
+
+  // number of lattices
+
+  nl = this->latticecoords(xy, alist, x, a1, a2, a3, rcut, pbc, nx);
+  int N = nx*nl;
+
+  // total number of neighbors
+
    nn = this->podneighborlist(neighlist, numneigh, xy, rcutsq, nx, N, dim);
-    
-   podptr->podCumsum(numneighsum, numneigh, nx+1); 
-       
+
+   podptr->podCumsum(numneighsum, numneigh, nx+1);
+
    return nn;
-}   
+}
 
 void CPairPOD::estimate_memory(datastruct data)
 {
-    //int nd = podptr->pod.nd;    
-    int dim = 3;
-    int natom_max = data.num_atom_max;    
-    int nd1 = podptr->pod.nd1;
-    int nd2 = podptr->pod.nd2;
-    int nd3 = podptr->pod.nd3;    
-    int nd4 = podptr->pod.nd4;
-    //int nelements = podptr->pod.nelements;
-    int nbesselpars = podptr->pod.nbesselpars;
-    int nrbf2 = podptr->pod.nbf2;
-    int nabf3 = podptr->pod.nabf3;
-    int nrbf3 = podptr->pod.nrbf3;
-    int *pdegree2 = podptr->pod.twobody;
-    int *pdegree3 = podptr->pod.threebody;
-    int *pbc = podptr->pod.pbc;
-    double rcut = podptr->pod.rcut;
-                
-    int Nij=0;
-    int m=0, n=0, p=0, nl=0, ny=0, na=0, np=0;
-    
-    for (int ci=0; ci<(int) data.num_atom.size(); ci++)
-    {
-        int natom = data.num_atom[ci];    
-        double *lattice = &data.lattice[9*ci];
-        double *a1 = &lattice[0];
-        double *a2 = &lattice[3];
-        double *a3 = &lattice[6];
-        if (pbc[0] == 1) m = (int) ceil(rcut/a1[0]);    
-        if (pbc[1] == 1) n = (int) ceil(rcut/a2[1]);    
-        if (pbc[2] == 1) p = (int) ceil(rcut/a3[2]);         
-    
-        // number of lattices
-        nl = (2*m+1)*(2*n+1)*(2*p+1);              
-        ny = PODMAX(ny,dim*natom*nl);
-        na = PODMAX(na, natom*nl);            
-        np = PODMAX(np, natom*natom*nl);        
-    }
-            
-    double *y = (double*) malloc (sizeof (double)*(ny));
-    int *atomID = (int*) malloc (sizeof (int)*(na));    
-    int *pairnum = (int*) malloc (sizeof (int)*(natom_max));
-    int *pairnumsum = (int*) malloc (sizeof (int)*(natom_max+1));
-    int *pairlist = (int*) malloc (sizeof (int)*(np));                   
-        
-    szd = 0, nijmax = 0;
-    int szsnap=0;
-    for (int ci=0; ci<(int) data.num_atom.size(); ci++)
-    {
-        int natom = data.num_atom[ci];    
-        int natom_cumsum = data.num_atom_cumsum[ci];    
-        double *x = &data.position[dim*natom_cumsum];
-        double *lattice = &data.lattice[9*ci];
-        double *a1 = &lattice[0];
-        double *a2 = &lattice[3];
-        double *a3 = &lattice[6];
-            
-        // neighbor list
-        Nij = podfullneighborlist(y, atomID, pairlist, pairnum, pairnumsum, x, a1, a2, a3, rcut, pbc, natom);
-    
-        int ns2 = pdegree2[0]*nbesselpars + pdegree2[1];
-        int ns3 = pdegree3[0]*nbesselpars + pdegree3[1];
 
-        int szd1 = 3*Nij+ (1+dim)*Nij*PODMAX(nrbf2+ns2,nrbf3+ns3) + (nabf3+1)*7;
-        szd = PODMAX(szd, szd1);   
-        nijmax = PODMAX(nijmax, Nij);   
-        
-        if (podptr->sna.twojmax>0) {
-            szd1 = 0;
-            szd1 += Nij*dim; // rij
-            szd1 += PODMAX(2*podptr->sna.idxu_max*Nij, 2*podptr->sna.idxz_max*podptr->sna.ndoubles*natom); // (Ur, Ui) and (Zr, Zi)             
-            szd1 += 2*podptr->sna.idxu_max*dim*Nij; // dUr, dUi            
-            szd1 += PODMAX(podptr->sna.idxb_max*podptr->sna.ntriples*dim*Nij, 2*podptr->sna.idxu_max*podptr->sna.nelements*natom); // dblist and (Utotr, Utoti)                                  
-            szsnap = PODMAX(szsnap, szd1);   
-        }        
-    }            
-    
-    szd = PODMAX(szsnap, szd);   
-    szd = natom_max*(nd1+nd2+nd3+nd4) + szd;      
-    nlocalmax = natom_max;
-    nmaxatom = ny;        
-    
-    free(y); free(atomID); free(pairlist); free(pairnum); free(pairnumsum);
+  int dim = 3;
+  int natom_max = data.num_atom_max;
+  int nd1 = podptr->pod.nd1;
+  int nd2 = podptr->pod.nd2;
+  int nd3 = podptr->pod.nd3;
+  int nd4 = podptr->pod.nd4;
+  int nbesselpars = podptr->pod.nbesselpars;
+  int nrbf2 = podptr->pod.nbf2;
+  int nabf3 = podptr->pod.nabf3;
+  int nrbf3 = podptr->pod.nrbf3;
+  int *pdegree2 = podptr->pod.twobody;
+  int *pdegree3 = podptr->pod.threebody;
+  int *pbc = podptr->pod.pbc;
+  double rcut = podptr->pod.rcut;
+
+  int Nij=0;
+  int m=0, n=0, p=0, nl=0, ny=0, na=0, np=0;
+
+  for (int ci=0; ci<(int) data.num_atom.size(); ci++)
+  {
+    int natom = data.num_atom[ci];
+    double *lattice = &data.lattice[9*ci];
+    double *a1 = &lattice[0];
+    double *a2 = &lattice[3];
+    double *a3 = &lattice[6];
+    if (pbc[0] == 1) m = (int) ceil(rcut/a1[0]);
+    if (pbc[1] == 1) n = (int) ceil(rcut/a2[1]);
+    if (pbc[2] == 1) p = (int) ceil(rcut/a3[2]);
+
+    // number of lattices
+
+    nl = (2*m+1)*(2*n+1)*(2*p+1);
+    ny = PODMAX(ny,dim*natom*nl);
+    na = PODMAX(na, natom*nl);
+    np = PODMAX(np, natom*natom*nl);
+  }
+
+  double *y = (double*) malloc (sizeof (double)*(ny));
+  int *atomID = (int*) malloc (sizeof (int)*(na));
+  int *pairnum = (int*) malloc (sizeof (int)*(natom_max));
+  int *pairnumsum = (int*) malloc (sizeof (int)*(natom_max+1));
+  int *pairlist = (int*) malloc (sizeof (int)*(np));
+
+  szd = 0, nijmax = 0;
+  int szsnap=0;
+  for (int ci=0; ci<(int) data.num_atom.size(); ci++)
+  {
+    int natom = data.num_atom[ci];
+    int natom_cumsum = data.num_atom_cumsum[ci];
+    double *x = &data.position[dim*natom_cumsum];
+    double *lattice = &data.lattice[9*ci];
+    double *a1 = &lattice[0];
+    double *a2 = &lattice[3];
+    double *a3 = &lattice[6];
+
+    // neighbor list
+
+    Nij = podfullneighborlist(y, atomID, pairlist, pairnum, pairnumsum, x, a1, a2, a3, rcut, pbc, natom);
+
+    int ns2 = pdegree2[0]*nbesselpars + pdegree2[1];
+    int ns3 = pdegree3[0]*nbesselpars + pdegree3[1];
+
+    int szd1 = 3*Nij+ (1+dim)*Nij*PODMAX(nrbf2+ns2,nrbf3+ns3) + (nabf3+1)*7;
+    szd = PODMAX(szd, szd1);
+    nijmax = PODMAX(nijmax, Nij);
+
+    if (podptr->sna.twojmax>0) {
+      szd1 = 0;
+      szd1 += Nij*dim; // rij
+      szd1 += PODMAX(2*podptr->sna.idxu_max*Nij, 2*podptr->sna.idxz_max*podptr->sna.ndoubles*natom); // (Ur, Ui) and (Zr, Zi)
+      szd1 += 2*podptr->sna.idxu_max*dim*Nij; // dUr, dUi
+      szd1 += PODMAX(podptr->sna.idxb_max*podptr->sna.ntriples*dim*Nij, 2*podptr->sna.idxu_max*podptr->sna.nelements*natom); // dblist and (Utotr, Utoti)
+      szsnap = PODMAX(szsnap, szd1);
+    }
+  }
+
+  szd = PODMAX(szsnap, szd);
+  szd = natom_max*(nd1+nd2+nd3+nd4) + szd;
+  nlocalmax = natom_max;
+  nmaxatom = ny;
+
+  free(y); free(atomID); free(pairlist); free(pairnum); free(pairnumsum);
 }
 
 void CPairPOD::free_tempmemory()
-{    
-    //printf("free memory for temporary arrays\n");
-    TemplateFree(rij, backend);
-    TemplateFree(idxi, backend);    
-    TemplateFree(ai, backend);
-    TemplateFree(aj, backend);
-    TemplateFree(ti, backend);
-    TemplateFree(tj, backend);
-    TemplateFree(numneighsum, backend);    
-    TemplateFree(typeai, backend);    
-    TemplateFree(tmpmem, backend);
+{
+  TemplateFree(rij, backend);
+  TemplateFree(idxi, backend);
+  TemplateFree(ai, backend);
+  TemplateFree(aj, backend);
+  TemplateFree(ti, backend);
+  TemplateFree(tj, backend);
+  TemplateFree(numneighsum, backend);
+  TemplateFree(typeai, backend);
+  TemplateFree(tmpmem, backend);
 }
 
 void CPairPOD::free_atommemory()
-{        
-    //printf("free memory for atom arrays\n");
-    TemplateFree(forces, backend);
-    TemplateFree(stress, backend);
-    if (atommemory) {
-        TemplateFree(atomtype, backend);
-        TemplateFree(pos, backend);
-        TemplateFree(vel, backend);        
-    }
+{
+  TemplateFree(forces, backend);
+  TemplateFree(stress, backend);
+  if (atommemory) {
+    TemplateFree(atomtype, backend);
+    TemplateFree(pos, backend);
+    TemplateFree(vel, backend);
+  }
 }
 
 void CPairPOD::free_pairmemory()
-{                    
-    if (podpairlist) {
-        //printf("free memory for pair arrays\n");
-        TemplateFree(y, backend);
-        TemplateFree(pairlist, backend);
-        TemplateFree(pairnum, backend);
-        TemplateFree(pairnumsum, backend);
-        TemplateFree(atomID, backend);                
-    }    
+{
+  if (podpairlist) {
+    TemplateFree(y, backend);
+    TemplateFree(pairlist, backend);
+    TemplateFree(pairnum, backend);
+    TemplateFree(pairnumsum, backend);
+    TemplateFree(atomID, backend);
+  }
 }
 
 void CPairPOD::free_memory()
-{                
-    this->free_tempmemory();
-    this->free_atommemory();
-    this->free_pairmemory();
+{
+  this->free_tempmemory();
+  this->free_atommemory();
+  this->free_pairmemory();
 }
 
 void CPairPOD::allocate_tempmemory()
 {
-    //printf("allocate memory for temporary arrays\n");
-    TemplateMalloc(&rij, dim*nijmax, backend);    
-    TemplateMalloc(&idxi, nijmax, backend);
-    TemplateMalloc(&ai, nijmax, backend);
-    TemplateMalloc(&aj, nijmax, backend);
-    TemplateMalloc(&ti, nijmax, backend);
-    TemplateMalloc(&tj, nijmax, backend);
-    TemplateMalloc(&numneighsum, nablockmax+1, backend);
-    TemplateMalloc(&typeai, nablockmax, backend);
-    TemplateMalloc(&tmpmem, szd, backend);
+  TemplateMalloc(&rij, dim*nijmax, backend);
+  TemplateMalloc(&idxi, nijmax, backend);
+  TemplateMalloc(&ai, nijmax, backend);
+  TemplateMalloc(&aj, nijmax, backend);
+  TemplateMalloc(&ti, nijmax, backend);
+  TemplateMalloc(&tj, nijmax, backend);
+  TemplateMalloc(&numneighsum, nablockmax+1, backend);
+  TemplateMalloc(&typeai, nablockmax, backend);
+  TemplateMalloc(&tmpmem, szd, backend);
 }
 
 void CPairPOD::allocate_atommemory()
 {
-    //printf("allocate memory for atom arrays\n");
-    TemplateMalloc(&forces, dim*nmaxatom, backend);
-    TemplateMalloc(&stress, 9, backend);        
-    if (atommemory) {
-        TemplateMalloc(&atomtype, nmaxatom, backend);
-        TemplateMalloc(&pos, dim*nmaxatom, backend);
-        TemplateMalloc(&vel, dim*nmaxatom, backend);        
-    }
+  TemplateMalloc(&forces, dim*nmaxatom, backend);
+  TemplateMalloc(&stress, 9, backend);
+  if (atommemory) {
+    TemplateMalloc(&atomtype, nmaxatom, backend);
+    TemplateMalloc(&pos, dim*nmaxatom, backend);
+    TemplateMalloc(&vel, dim*nmaxatom, backend);
+  }
 }
 
 void CPairPOD::allocate_pairmemory()
-{        
-    if (podpairlist) {
-        //printf("allocate memory for pair arrays\n");
-        TemplateMalloc(&y, dim*nmaxatom, backend);    
-        TemplateMalloc(&atomID, nmaxatom, backend);                
-        TemplateMalloc(&pairnum, nlocalmax, backend);
-        TemplateMalloc(&pairnumsum, nlocalmax+1, backend);
-        TemplateMalloc(&pairlist, nmaxpairs, backend);        
-    }        
+{
+  if (podpairlist) {
+    TemplateMalloc(&y, dim*nmaxatom, backend);
+    TemplateMalloc(&atomID, nmaxatom, backend);
+    TemplateMalloc(&pairnum, nlocalmax, backend);
+    TemplateMalloc(&pairnumsum, nlocalmax+1, backend);
+    TemplateMalloc(&pairlist, nmaxpairs, backend);
+  }
 }
 
 void CPairPOD::allocate_memory()
 {
-    this->allocate_tempmemory();
-    this->allocate_atommemory();
-    this->allocate_pairmemory();
+  this->allocate_tempmemory();
+  this->allocate_atommemory();
+  this->allocate_pairmemory();
 }
 
 void CPairPOD::check_atommemory(int inum, int nall)
 {
-    if (nmaxatom < nall) {        
-        nmaxatom = nall;
-        this->free_atommemory();
-        this->allocate_atommemory();
-    }    
-    nlocalatom = inum;
-    nghostatom = nall - inum;
-    ntotalatom = nall;
-    nlocalmax = PODMAX(nlocalmax, nlocalatom);
+  if (nmaxatom < nall) {
+    nmaxatom = nall;
+    this->free_atommemory();
+    this->allocate_atommemory();
+  }
+  nlocalatom = inum;
+  nghostatom = nall - inum;
+  ntotalatom = nall;
+  nlocalmax = PODMAX(nlocalmax, nlocalatom);
 }
 
 void CPairPOD::check_pairmemory(double *x, double *a1, double *a2, double *a3, int natom)
 {
-    double rcut = podptr->pod.rcut;
-    int m=0, n=0, p=0;
-    if (podptr->pod.pbc[0] == 1) m = (int) ceil(rcut/a1[0]);    
-    if (podptr->pod.pbc[1] == 1) n = (int) ceil(rcut/a2[1]);    
-    if (podptr->pod.pbc[2] == 1) p = (int) ceil(rcut/a3[2]);         
+  double rcut = podptr->pod.rcut;
+  int m=0, n=0, p=0;
+  if (podptr->pod.pbc[0] == 1) m = (int) ceil(rcut/a1[0]);
+  if (podptr->pod.pbc[1] == 1) n = (int) ceil(rcut/a2[1]);
+  if (podptr->pod.pbc[2] == 1) p = (int) ceil(rcut/a3[2]);
 
-    // number of lattices
-    int nl = (2*m+1)*(2*n+1)*(2*p+1);              
-    int nall = natom*nl;
-    
-    nlocalatom = natom;
-    nghostatom = nall - natom;
-    ntotalatom = nall;
-            
-    if (nlocalmax < natom) {
-        nlocalmax = natom;
-        printf("reallocate memory for pairnum and pairnumsum arrays\n");
-        TemplateFree(pairnum, backend);
-        TemplateFree(pairnumsum, backend);
-        TemplateMalloc(&pairnum, nlocalmax, backend);
-        TemplateMalloc(&pairnumsum, nlocalmax+1, backend);
-    }
-    
-    if (nmaxatom < nall) {
-        nmaxatom = nall;
-        printf("reallocate memory for y and atomID arrays\n");
-        TemplateFree(y, backend);                
-        TemplateFree(atomID, backend);                        
-        TemplateMalloc(&y, dim*nmaxatom, backend);    
-        TemplateMalloc(&atomID, nmaxatom, backend);        
-        
-        // allocate memory for atom arrays
-        this->free_atommemory();
-        this->allocate_atommemory();
-    }
-    
-    double rcutsq = rcut*rcut;            
-    this->latticecoords(y, atomID, x, a1, a2, a3, rcut, podptr->pod.pbc, natom);            
-   
-    natompairs = this->podneighborcount(y, rcutsq, natom, nall, dim);        
-    if (nmaxpairs < natompairs) {
-        nmaxpairs = natompairs;
-        printf("reallocate memory for pairlist arrays\n");
-        TemplateFree(pairlist, backend);
-        TemplateMalloc(&pairlist, nmaxpairs, backend); 
-    }
-    
-    // total number of neighbors
-   natompairs = this->podneighborlist(pairlist, pairnum, y, rcutsq, natom, nall, dim);    
-   podptr->podCumsum(pairnumsum, pairnum, natom+1);            
+  // number of lattices
+
+  int nl = (2*m+1)*(2*n+1)*(2*p+1);
+  int nall = natom*nl;
+
+  nlocalatom = natom;
+  nghostatom = nall - natom;
+  ntotalatom = nall;
+
+  if (nlocalmax < natom) {
+    nlocalmax = natom;
+    printf("reallocate memory for pairnum and pairnumsum arrays\n");
+    TemplateFree(pairnum, backend);
+    TemplateFree(pairnumsum, backend);
+    TemplateMalloc(&pairnum, nlocalmax, backend);
+    TemplateMalloc(&pairnumsum, nlocalmax+1, backend);
+  }
+
+  if (nmaxatom < nall) {
+    nmaxatom = nall;
+    printf("reallocate memory for y and atomID arrays\n");
+    TemplateFree(y, backend);
+    TemplateFree(atomID, backend);
+    TemplateMalloc(&y, dim*nmaxatom, backend);
+    TemplateMalloc(&atomID, nmaxatom, backend);
+
+    // allocate memory for atom arrays
+
+    this->free_atommemory();
+    this->allocate_atommemory();
+  }
+
+  double rcutsq = rcut*rcut;
+  this->latticecoords(y, atomID, x, a1, a2, a3, rcut, podptr->pod.pbc, natom);
+
+  natompairs = this->podneighborcount(y, rcutsq, natom, nall, dim);
+  if (nmaxpairs < natompairs) {
+    nmaxpairs = natompairs;
+    printf("reallocate memory for pairlist arrays\n");
+    TemplateFree(pairlist, backend);
+    TemplateMalloc(&pairlist, nmaxpairs, backend);
+  }
+
+  // total number of neighbors
+
+   natompairs = this->podneighborlist(pairlist, pairnum, y, rcutsq, natom, nall, dim);
+   podptr->podCumsum(pairnumsum, pairnum, natom+1);
 }
 
 void CPairPOD::estimate_tempmemory()
 {
-    int nrbf2 = podptr->pod.nbf2;
-    int nabf3 = podptr->pod.nabf3;
-    int nrbf3 = podptr->pod.nrbf3;
-    int ns2 = podptr->pod.ns2;
-    int ns3 = podptr->pod.ns3;
-    
-    szd = dim*nijmax+ (1+dim)*nijmax*PODMAX(nrbf2+ns2,nrbf3+ns3) + (nabf3+1)*7;
-    int szsnap = 0;
-    if (podptr->sna.twojmax>0) {        
-        szsnap += nijmax*dim; 
-        szsnap += PODMAX(2*podptr->sna.idxu_max*nijmax, 2*podptr->sna.idxz_max*podptr->sna.ndoubles*nablockmax); // (Ur, Ui) and (Zr, Zi)             
-        szsnap += 2*podptr->sna.idxu_max*dim*nijmax; // dUr, dUi            
-        szsnap += PODMAX(podptr->sna.idxb_max*podptr->sna.ntriples*dim*nijmax, 2*podptr->sna.idxu_max*podptr->sna.nelements*nablockmax); // dblist and (Utotr, Utoti)                                  
-    }
- 
-    szd = PODMAX(szsnap, szd);   
-    szd = nablockmax*(podptr->pod.nd1234) + szd;     
+  int nrbf2 = podptr->pod.nbf2;
+  int nabf3 = podptr->pod.nabf3;
+  int nrbf3 = podptr->pod.nrbf3;
+  int ns2 = podptr->pod.ns2;
+  int ns3 = podptr->pod.ns3;
+
+  szd = dim*nijmax+ (1+dim)*nijmax*PODMAX(nrbf2+ns2,nrbf3+ns3) + (nabf3+1)*7;
+  int szsnap = 0;
+  if (podptr->sna.twojmax>0) {
+    szsnap += nijmax*dim;
+    szsnap += PODMAX(2*podptr->sna.idxu_max*nijmax, 2*podptr->sna.idxz_max*podptr->sna.ndoubles*nablockmax); // (Ur, Ui) and (Zr, Zi)
+    szsnap += 2*podptr->sna.idxu_max*dim*nijmax; // dUr, dUi
+    szsnap += PODMAX(podptr->sna.idxb_max*podptr->sna.ntriples*dim*nijmax, 2*podptr->sna.idxu_max*podptr->sna.nelements*nablockmax); // dblist and (Utotr, Utoti)
+  }
+
+  szd = PODMAX(szsnap, szd);
+  szd = nablockmax*(podptr->pod.nd1234) + szd;
 }
 
 void CPairPOD::check_tempmemory(int start, int end)
 {
-    nablock = end - start;
-    nij = 0;
-    for (int ii=0; ii<nablock; ii++) { 
-        int gi = start + ii;       
-        nij += pairnumsum[gi+1] - pairnumsum[gi];        
-    }    
-            
-    if ( (nij > nijmax) || (nablock > nablockmax) ) {
-        nijmax = PODMAX(nijmax, nij);
-        nablockmax = PODMAX(nablockmax, nablock);
-        this->estimate_tempmemory();                
-        this->free_tempmemory();
-        this->allocate_tempmemory();
-    }        
+  nablock = end - start;
+  nij = 0;
+  for (int ii=0; ii<nablock; ii++) {
+    int gi = start + ii;
+    nij += pairnumsum[gi+1] - pairnumsum[gi];
+  }
+
+  if ( (nij > nijmax) || (nablock > nablockmax) ) {
+    nijmax = PODMAX(nijmax, nij);
+    nablockmax = PODMAX(nablockmax, nablock);
+    this->estimate_tempmemory();
+    this->free_tempmemory();
+    this->allocate_tempmemory();
+  }
 }
 
 void CPairPOD::podNeighPairs(int *atomtypes, int start, int end)
 {
-    this->check_tempmemory(start, end);
-    
-//    cout<<start<<"  "<<end<<endl;
-//     this->printinfo();        
-//     podptr->print_matrix("atom blocks", 1, numblocks+1, atomblocks, 1);
-//    error->all(FLERR,"here");
-    
-    nablock = end - start;    
-    int k = 0;
-    for (int ii=0; ii<nablock; ii++) {  // for each atom i in the simulation box     
-        int gi = start + ii;       // atom i
-        int itype = atomtypes[gi];        
-        int s = pairnumsum[gi];   
-        int m = pairnumsum[gi+1] - s;
-        typeai[ii] = itype;
-        numneighsum[ii+1] = m;
-        for (int l=0; l<m ; l++) {   // loop over each atom around atom i
-            int gj = pairlist[s + l];  // atom j                                                               
-            idxi[k]      = ii;
-            ai[k]        = atomID[gi];
-            aj[k]        = atomID[gj];          
-            ti[k]        = itype;       
-            tj[k]        = atomtypes[aj[k]];              
-            rij[k*3+0]   = y[gj*3+0] -  y[gi*3+0];  // xj - xi            
-            rij[k*3+1]   = y[gj*3+1] -  y[gi*3+1];  // xj - xi            
-            rij[k*3+2]   = y[gj*3+2] -  y[gi*3+2];  // xj - xi            
-            k += 1;
-        }
-    }    
-    
-    numneighsum[0] = 0;
-    for (int ii=0; ii<nablock; ii++)
-        numneighsum[ii+1] = numneighsum[ii+1] + numneighsum[ii];                  
+  this->check_tempmemory(start, end);
+
+  nablock = end - start;
+  int k = 0;
+  for (int ii=0; ii<nablock; ii++) {  // for each atom i in the simulation box
+    int gi = start + ii;     // atom i
+    int itype = atomtypes[gi];
+    int s = pairnumsum[gi];
+    int m = pairnumsum[gi+1] - s;
+    typeai[ii] = itype;
+    numneighsum[ii+1] = m;
+    for (int l=0; l<m ; l++) {   // loop over each atom around atom i
+      int gj = pairlist[s + l];  // atom j
+      idxi[k]    = ii;
+      ai[k]    = atomID[gi];
+      aj[k]    = atomID[gj];
+      ti[k]    = itype;
+      tj[k]    = atomtypes[aj[k]];
+      rij[k*3+0]   = y[gj*3+0] -  y[gi*3+0];  // xj - xi
+      rij[k*3+1]   = y[gj*3+1] -  y[gi*3+1];  // xj - xi
+      rij[k*3+2]   = y[gj*3+2] -  y[gi*3+2];  // xj - xi
+      k += 1;
+    }
+  }
+
+  numneighsum[0] = 0;
+  for (int ii=0; ii<nablock; ii++)
+    numneighsum[ii+1] = numneighsum[ii+1] + numneighsum[ii];
 }
 
 double CPairPOD::podenergy(double *x, double *a1, double *a2, double *a3, int *atomtypes, int inum)
-{           
-    // determine computation blocks
-    this->get_atomblocks(inum);
-    //podptr->print_matrix("atom blocks", 1, numblocks+1, atomblocks, 1);        
-    
-    // check and allocate memory for atom/pair arrays, and create full neighbor list
-    this->check_pairmemory(x, a1, a2, a3, inum);
-                            
-    // initialize global descriptors to zero
-    int nd1234 = podptr->pod.nd1234;    
-    podptr->podArraySetValue(gd, 0.0, nd1234);                    
-    
-    for (int i = 0; i< numblocks; i++) { // loop over each computation block
-        
-        // # of atoms in this computation block
-        int nat = atomblocks[i+1] - atomblocks[i];
-        
-        // get POD neighbor pairs for this computation block
-        podNeighPairs(atomtypes, atomblocks[i], atomblocks[i+1]);        
-    
-        // compute global POD descriptors for this computation block
-        podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nat*nd1234], numneighsum, 
-                typeai, idxi, ti, tj, nat, nij);                                
-        
-    }
-    
-    // compute energy and effective coefficients
-    energy = podptr->calculate_energy(energycoeff, forcecoeff, gd, podcoeff);    
+{
+  // determine computation blocks
 
-//     if (numblocks > 1) {
-//         podptr->print_matrix("podcoeff", 1, nd1234, podcoeff, 1);
-//         podptr->print_matrix("forcecoeff", 1, nd1234, forcecoeff, 1);
-// //         this->printinfo();
-// //         podptr->print_matrix("atom blocks", 1, numblocks+1, atomblocks, 1);
-// //         error->all(FLERR,"here");
-//     }
-        
-    return energy;    
+  this->get_atomblocks(inum);
+
+  // check and allocate memory for atom/pair arrays, and create full neighbor list
+
+  this->check_pairmemory(x, a1, a2, a3, inum);
+
+  // initialize global descriptors to zero
+
+  int nd1234 = podptr->pod.nd1234;
+  podptr->podArraySetValue(gd, 0.0, nd1234);
+
+  for (int i = 0; i< numblocks; i++) {
+
+    // number of atoms in this computation block
+
+    int nat = atomblocks[i+1] - atomblocks[i];
+
+    // get POD neighbor pairs for this computation block
+
+    podNeighPairs(atomtypes, atomblocks[i], atomblocks[i+1]);
+
+    // compute global POD descriptors for this computation block
+
+    podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nat*nd1234], numneighsum,
+        typeai, idxi, ti, tj, nat, nij);
+
+  }
+
+  // compute energy and effective coefficients
+
+  energy = podptr->calculate_energy(energycoeff, forcecoeff, gd, podcoeff);
+
+  return energy;
 }
 
 double CPairPOD::podeatom(double *eatom, double *x, double *a1, double *a2, double *a3, int *atomtypes, int inum)
-{           
-    int nd1234 = podptr->pod.nd1234;    
-    
-    // compute energy and effective coefficients
-    energy = this->podenergy(x, a1, a2, a3, atomtypes, inum);  
-    
-    // initialize force to zero
-    podptr->podArraySetValue(eatom, 0.0, inum);    
-    
-    for (int i = 0; i< numblocks; i++) { // loop over each computation block
-        
-        // # of atoms in this computation block
-        int nat = atomblocks[i+1] - atomblocks[i];
-        
-        // get POD neighbor pairs for this computation block
-        podNeighPairs(atomtypes, atomblocks[i], atomblocks[i+1]);        
-    
-        // compute global POD descriptors for this computation block
-        podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nat*nd1234], numneighsum, 
-                typeai, idxi, ti, tj, nat, nij);         
-        
-        // calculate eatom = ld * energycoeff
-        char chn = 'N';
-        double one = 1.0, zero = 0.0;    
-        int inc1 = 1;
-        DGEMV(&chn, &nat, &nd1234, &one, tmpmem, &nat, energycoeff, &inc1, &zero, &eatom[atomblocks[i]], &inc1);                
-    }                    
-    
-    return energy;    
+{
+  int nd1234 = podptr->pod.nd1234;
+
+  // compute energy and effective coefficients
+
+  energy = this->podenergy(x, a1, a2, a3, atomtypes, inum);
+
+  // initialize force to zero
+
+  podptr->podArraySetValue(eatom, 0.0, inum);
+
+  for (int i = 0; i< numblocks; i++) { // loop over each computation block
+
+    // # of atoms in this computation block
+
+    int nat = atomblocks[i+1] - atomblocks[i];
+
+    // get POD neighbor pairs for this computation block
+
+    podNeighPairs(atomtypes, atomblocks[i], atomblocks[i+1]);
+
+    // compute global POD descriptors for this computation block
+
+    podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nat*nd1234], numneighsum,
+        typeai, idxi, ti, tj, nat, nij);
+
+    // calculate eatom = ld * energycoeff
+
+    char chn = 'N';
+    double one = 1.0, zero = 0.0;
+    int inc1 = 1;
+    DGEMV(&chn, &nat, &nd1234, &one, tmpmem, &nat, energycoeff, &inc1, &zero, &eatom[atomblocks[i]], &inc1);
+  }
+
+  return energy;
 }
 
 void CPairPOD::podforce(double *f, double *x, double *a1, double *a2, double *a3, int *atomtypes, int inum)
-{    
-    // initialize force to zero
-    podptr->podArraySetValue(f, 0.0, dim*inum);    
-    
-    for (int i = 0; i< numblocks; i++) { // loop over each computation block
-        
-        // # of atoms in this computation block
-        int nat = atomblocks[i+1] - atomblocks[i];
-        
-        // get POD neighbor pairs for this computation block
-        podNeighPairs(atomtypes, atomblocks[i], atomblocks[i+1]);        
-    
-        // compute atomic force for this computation block
-        podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum, 
-                typeai, idxi, ai, aj, ti, tj, nat, nij);        
-    }
+{
+  // initialize force to zero
+
+  podptr->podArraySetValue(f, 0.0, dim*inum);
+
+  for (int i = 0; i< numblocks; i++) { // loop over each computation block
+
+    // # of atoms in this computation block
+
+    int nat = atomblocks[i+1] - atomblocks[i];
+
+    // get POD neighbor pairs for this computation block
+
+    podNeighPairs(atomtypes, atomblocks[i], atomblocks[i+1]);
+
+    // compute atomic force for this computation block
+
+    podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum,
+        typeai, idxi, ai, aj, ti, tj, nat, nij);
+  }
 }
 
 double CPairPOD::podenergyforce(double *f, double *x, double *a1, double *a2, double *a3, int *atomtypes, int inum)
-{    
-    // compute energy and effective coefficients
-    energy = this->podenergy(x, a1, a2, a3, atomtypes, inum);  
-    
-    // initialize force to zero
-    podptr->podArraySetValue(f, 0.0, dim*inum);    
-    
-    for (int i = 0; i< numblocks; i++) { // loop over each computation block
-        
-        // # of atoms in this computation block
-        int nat = atomblocks[i+1] - atomblocks[i];
-        
-        // get POD neighbor pairs for this computation block
-        podNeighPairs(atomtypes, atomblocks[i], atomblocks[i+1]);        
-    
-        // compute atomic force for this computation block
-        podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum, 
-                typeai, idxi, ai, aj, ti, tj, nat, nij);        
-    }
-    
-//     podptr->print_matrix("force", dim, inum, f, dim);
-//     error->all(FLERR,"here");
-    
-    return energy;
+{
+  // compute energy and effective coefficients
+
+  energy = this->podenergy(x, a1, a2, a3, atomtypes, inum);
+
+  // initialize force to zero
+
+  podptr->podArraySetValue(f, 0.0, dim*inum);
+
+  for (int i = 0; i< numblocks; i++) { // loop over each computation block
+
+    // # of atoms in this computation block
+
+    int nat = atomblocks[i+1] - atomblocks[i];
+
+    // get POD neighbor pairs for this computation block
+
+    podNeighPairs(atomtypes, atomblocks[i], atomblocks[i+1]);
+
+    // compute atomic force for this computation block
+
+    podptr->calculate_force(f, forcecoeff, rij, tmpmem, numneighsum,
+        typeai, idxi, ai, aj, ti, tj, nat, nij);
+  }
+
+  return energy;
 }
 
 void CPairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int *numneigh, int gi)
-{    
+{
     double rcutsq = podptr->pod.rcut*podptr->pod.rcut;
-    
+
     nij = 0;
     int itype = atomtypes[gi];
-    int m = numneigh[gi];        
+    int m = numneigh[gi];
     typeai[0] = itype;
     for (int l=0; l<m ; l++) {   // loop over each atom around atom i
-        int gj = firstneigh[gi][l];  // atom j     
-        double delx   = x[gj][0] -  x[gi][0];  // xj - xi            
-        double dely   = x[gj][1] -  x[gi][1];  // xj - xi            
-        double delz   = x[gj][2] -  x[gi][2];  // xj - xi            
+        int gj = firstneigh[gi][l];  // atom j
+        double delx   = x[gj][0] -  x[gi][0];  // xj - xi
+        double dely   = x[gj][1] -  x[gi][1];  // xj - xi
+        double delz   = x[gj][2] -  x[gi][2];  // xj - xi
         double rsq = delx*delx + dely*dely + delz*delz;
         if (rsq < rcutsq && rsq > 1e-20) {
             rij[nij*3 + 0] = delx;
@@ -1119,460 +1102,457 @@ void CPairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, in
             rij[nij*3 + 2] = delz;
             idxi[nij]      = 0;
             ai[nij]        = gi;
-            aj[nij]        = gj;          
-            ti[nij]        = itype;       
-            tj[nij]        = atomtypes[gj];       
-            nij++;            
-        }                                 
-    }        
-    
+            aj[nij]        = gj;
+            ti[nij]        = itype;
+            tj[nij]        = atomtypes[gj];
+            nij++;
+        }
+    }
+
     numneighsum[0] = 0;
     numneighsum[1] = nij;
 }
 
 void CPairPOD::check_tempmemory(double **x, int **firstneigh, int *numneigh, int *ilist, int start, int end)
 {
-    double rcutsq = podptr->pod.rcut*podptr->pod.rcut;
-    nablock = end - start;   
-    nij = 0;
-    for (int ii=0; ii<nablock; ii++) {  // for each atom i in the simulation box             
-        int gi = ilist[start+ii];       // atom i
-        int m = numneigh[gi];        
-        for (int l=0; l<m ; l++) {   // loop over each atom around atom i
-            int gj = firstneigh[gi][l];  // atom j     
-            double delx   = x[gj][0] -  x[gi][0];  // xj - xi            
-            double dely   = x[gj][1] -  x[gi][1];  // xj - xi            
-            double delz   = x[gj][2] -  x[gi][2];  // xj - xi            
-            double rsq = delx*delx + dely*dely + delz*delz;
-            if (rsq < rcutsq && rsq > 1e-20) nij++;                                    
-        }
-    }    
-    
-    if ( (nij > nijmax) || (nablock > nablockmax) ) {
-        nijmax = PODMAX(nijmax, nij);
-        nablockmax = PODMAX(nablockmax, nablock);
-        this->estimate_tempmemory();
-        this->free_tempmemory();
-        this->allocate_tempmemory();
-    }            
+  double rcutsq = podptr->pod.rcut*podptr->pod.rcut;
+  nablock = end - start;
+  nij = 0;
+  for (int ii=0; ii<nablock; ii++) {  // for each atom i in the simulation box
+    int gi = ilist[start+ii];     // atom i
+    int m = numneigh[gi];
+    for (int l=0; l<m ; l++) {   // loop over each atom around atom i
+      int gj = firstneigh[gi][l];  // atom j
+      double delx   = x[gj][0] -  x[gi][0];  // xj - xi
+      double dely   = x[gj][1] -  x[gi][1];  // xj - xi
+      double delz   = x[gj][2] -  x[gi][2];  // xj - xi
+      double rsq = delx*delx + dely*dely + delz*delz;
+      if (rsq < rcutsq && rsq > 1e-20) nij++;
+    }
+  }
+
+  if ( (nij > nijmax) || (nablock > nablockmax) ) {
+    nijmax = PODMAX(nijmax, nij);
+    nablockmax = PODMAX(nablockmax, nablock);
+    this->estimate_tempmemory();
+    this->free_tempmemory();
+    this->allocate_tempmemory();
+  }
 }
 
-void CPairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int *numneigh, 
-        int *ilist, int start, int end)
+void CPairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int *numneigh,
+    int *ilist, int start, int end)
 {
-    this->check_tempmemory(x, firstneigh, numneigh, ilist, start, end);
-    
-    nablock = end - start;    
-    double rcutsq = podptr->pod.rcut*podptr->pod.rcut;
-    
-    nij = 0;
-    for (int ii=0; ii<nablock; ii++) {  // for each atom i in the simulation box             
-        int gi = ilist[start+ii];       // atom i
-        int itype = atomtypes[gi];
-        int m = numneigh[gi];        
-        numneighsum[ii+1] = 0;
-        typeai[ii] = itype;
-        for (int l=0; l<m ; l++) {   // loop over each atom around atom i
-            int gj = firstneigh[gi][l];  // atom j     
-            double delx   = x[gj][0] -  x[gi][0];  // xj - xi            
-            double dely   = x[gj][1] -  x[gi][1];  // xj - xi            
-            double delz   = x[gj][2] -  x[gi][2];  // xj - xi            
-            double rsq = delx*delx + dely*dely + delz*delz;
-            if (rsq < rcutsq && rsq > 1e-20) {
-                rij[nij*3 + 0] = delx;
-                rij[nij*3 + 1] = dely;
-                rij[nij*3 + 2] = delz;
-                idxi[nij]      = ii;
-                ai[nij]        = gi;
-                aj[nij]        = gj;          
-                ti[nij]        = itype;       
-                tj[nij]        = atomtypes[gj];       
-                nij++;
-                numneighsum[ii+1] += 1;
-            }                                 
-        }
-    }    
-    
-    numneighsum[0] = 0;
-    for (int ii=0; ii<nablock; ii++)
-        numneighsum[ii+1] = numneighsum[ii+1] + numneighsum[ii];              
-}
+  this->check_tempmemory(x, firstneigh, numneigh, ilist, start, end);
 
-double CPairPOD::lammpsenergy(double **x, int **firstneigh, int *atomtypes, int *numneigh, 
-        int *ilist, int inum, int nall)
-{                   
-    // determine computation blocks
-    this->get_atomblocks(inum);
-    
-    // check atom memory 
-    this->check_atommemory(inum, nall);
-    
-    int nd1234 = podptr->pod.nd1234;    
-    podptr->podArraySetValue(gd, 0.0, nd1234);                
-    
-    for (int i = 0; i< numblocks; i++) { // loop over each computation block
-        
-        // # of atoms in this computation block
-        int nat = atomblocks[i+1] - atomblocks[i];
-        
-        // get LAMMPS neighbor pairs for this computation block
-        lammpsNeighPairs(x, firstneigh, atomtypes, numneigh, ilist, atomblocks[i], atomblocks[i+1]);
-    
-        // compute global POD descriptors for this computation block
-        podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nat*nd1234], numneighsum, 
-                typeai, idxi, ti, tj, nat, nij);                
+  nablock = end - start;
+  double rcutsq = podptr->pod.rcut*podptr->pod.rcut;
+
+  nij = 0;
+  for (int ii=0; ii<nablock; ii++) {  // for each atom i in the simulation box
+    int gi = ilist[start+ii];     // atom i
+    int itype = atomtypes[gi];
+    int m = numneigh[gi];
+    numneighsum[ii+1] = 0;
+    typeai[ii] = itype;
+    for (int l=0; l<m ; l++) {   // loop over each atom around atom i
+      int gj = firstneigh[gi][l];  // atom j
+      double delx   = x[gj][0] -  x[gi][0];  // xj - xi
+      double dely   = x[gj][1] -  x[gi][1];  // xj - xi
+      double delz   = x[gj][2] -  x[gi][2];  // xj - xi
+      double rsq = delx*delx + dely*dely + delz*delz;
+      if (rsq < rcutsq && rsq > 1e-20) {
+        rij[nij*3 + 0] = delx;
+        rij[nij*3 + 1] = dely;
+        rij[nij*3 + 2] = delz;
+        idxi[nij]    = ii;
+        ai[nij]    = gi;
+        aj[nij]    = gj;
+        ti[nij]    = itype;
+        tj[nij]    = atomtypes[gj];
+        nij++;
+        numneighsum[ii+1] += 1;
+      }
     }
-    
-    // compute energy and effective coefficients
-    energy = podptr->calculate_energy(energycoeff, forcecoeff, gd, podcoeff);    
-    
-    return energy;    
+  }
+
+  numneighsum[0] = 0;
+  for (int ii=0; ii<nablock; ii++)
+    numneighsum[ii+1] = numneighsum[ii+1] + numneighsum[ii];
 }
 
-double CPairPOD::lammpseatom(double *eatom, double **x, int **firstneigh, int *atomtypes, int *numneigh, 
-        int *ilist, int inum, int nall)
-{                               
-    // compute energy and effective coefficients
-    energy = this->lammpsenergy(x, firstneigh, atomtypes, numneigh, ilist, inum, nall);
-        
-    int nd1234 = podptr->pod.nd1234;    
-    podptr->podArraySetValue(gd, 0.0, nd1234);                
-        
-    for (int i = 0; i< numblocks; i++) { // loop over each computation block
-                
-        // # of atoms in this computation block
-        int nat = atomblocks[i+1] - atomblocks[i];
-        
-        double *localdesc = tmpmem;
-        double *ea = &tmpmem[nat*nd1234];
-    
-        // get LAMMPS neighbor pairs for this computation block
-        lammpsNeighPairs(x, firstneigh, atomtypes, numneigh, ilist, atomblocks[i], atomblocks[i+1]);
-    
-        // compute global POD descriptors for this computation block
-        podptr->linear_descriptors_ij(gd, localdesc, rij, ea, numneighsum, 
-                typeai, idxi, ti, tj, nat, nij);                                
-        
-        // calculate eatom = localdesc * energycoeff
-        char chn = 'N';
-        double one = 1.0, zero = 0.0;    
-        int inc1 = 1;
-        DGEMV(&chn, &nat, &nd1234, &one, localdesc, &nat, energycoeff, &inc1, &zero, ea, &inc1);                                
-        
-        for (int j = 0; j<nat; j++)
-            eatom[ilist[atomblocks[i] + j]] = ea[j];
-        
-//         cout<<nat<<endl;
-//         podptr->print_matrix("localdesc", nat, nd1234, localdesc, nat);
-//         podptr->print_matrix("gd", 1, nd1234, gd, 1);
-//         podptr->print_matrix("eatom", 1, nat, ea, 1);
-    }            
-    //error->all(FLERR,"here");
-    
-    return energy;    
+double CPairPOD::lammpsenergy(double **x, int **firstneigh, int *atomtypes, int *numneigh,
+    int *ilist, int inum, int nall)
+{
+  // determine computation blocks
+
+  this->get_atomblocks(inum);
+
+  // check atom memory
+
+  this->check_atommemory(inum, nall);
+
+  int nd1234 = podptr->pod.nd1234;
+  podptr->podArraySetValue(gd, 0.0, nd1234);
+
+  for (int i = 0; i< numblocks; i++) { // loop over each computation block
+
+    // # of atoms in this computation block
+
+    int nat = atomblocks[i+1] - atomblocks[i];
+
+    // get LAMMPS neighbor pairs for this computation block
+
+    lammpsNeighPairs(x, firstneigh, atomtypes, numneigh, ilist, atomblocks[i], atomblocks[i+1]);
+
+    // compute global POD descriptors for this computation block
+
+    podptr->linear_descriptors_ij(gd, tmpmem, rij, &tmpmem[nat*nd1234], numneighsum,
+        typeai, idxi, ti, tj, nat, nij);
+  }
+
+  // compute energy and effective coefficients
+
+  energy = podptr->calculate_energy(energycoeff, forcecoeff, gd, podcoeff);
+
+  return energy;
 }
 
-void CPairPOD::lammpsforce(double **f, double **x, int **firstneigh, int *atomtypes, 
-        int *numneigh, int *ilist, int inum, int nall)
-{        
-    podptr->podArraySetValue(forces, 0.0, dim*nall);    
-    for (int i = 0; i< numblocks; i++) { // loop over each computation block
-        
-        // # of atoms in this computation block
-        int nat = atomblocks[i+1] - atomblocks[i];
-        
-        // get LAMMPS neighbor pairs for this computation block
-        lammpsNeighPairs(x, firstneigh, atomtypes, numneigh, ilist, atomblocks[i], atomblocks[i+1]);
-    
-        // compute atomic force for this computation block
-        podptr->calculate_force(forces, forcecoeff, rij, tmpmem, numneighsum, 
-                typeai, idxi, ai, aj, ti, tj, nat, nij);        
-    }        
-    
-    // copy force to lammps force array 
-    for (int i = 0; i<nall; i++) {
-        f[i][0] = forces[0+3*i];
-        f[i][1] = forces[1+3*i];
-        f[i][2] = forces[2+3*i];
-    }    
+double CPairPOD::lammpseatom(double *eatom, double **x, int **firstneigh, int *atomtypes, int *numneigh,
+    int *ilist, int inum, int nall)
+{
+  // compute energy and effective coefficients
+
+  energy = this->lammpsenergy(x, firstneigh, atomtypes, numneigh, ilist, inum, nall);
+
+  int nd1234 = podptr->pod.nd1234;
+  podptr->podArraySetValue(gd, 0.0, nd1234);
+
+  for (int i = 0; i< numblocks; i++) { // loop over each computation block
+
+    // # of atoms in this computation block
+
+    int nat = atomblocks[i+1] - atomblocks[i];
+
+    double *localdesc = tmpmem;
+    double *ea = &tmpmem[nat*nd1234];
+
+    // get LAMMPS neighbor pairs for this computation block
+
+    lammpsNeighPairs(x, firstneigh, atomtypes, numneigh, ilist, atomblocks[i], atomblocks[i+1]);
+
+    // compute global POD descriptors for this computation block
+
+    podptr->linear_descriptors_ij(gd, localdesc, rij, ea, numneighsum,
+        typeai, idxi, ti, tj, nat, nij);
+
+    // calculate eatom = localdesc * energycoeff
+
+    char chn = 'N';
+    double one = 1.0, zero = 0.0;
+    int inc1 = 1;
+    DGEMV(&chn, &nat, &nd1234, &one, localdesc, &nat, energycoeff, &inc1, &zero, ea, &inc1);
+
+    for (int j = 0; j<nat; j++)
+      eatom[ilist[atomblocks[i] + j]] = ea[j];
+
+  }
+
+  return energy;
 }
 
-double CPairPOD::lammpsenergyforce(double **f, double **x, int **firstneigh, int *atomtypes, 
-        int *numneigh, int *ilist, int inum, int nall)
-{    
-//     struct timeval tv1, tv2;    
-//     gettimeofday(&tv1, NULL); 
- 
-    // compute energy and effective coefficients
-    energy = this->lammpsenergy(x, firstneigh, atomtypes, numneigh, ilist, inum, nall);
-    
-//     gettimeofday(&tv2, NULL);            
-//     printf("\nExecution time (in millisec) for lammpsenergy %g\n", 
-//         (double)(tv2.tv_usec-tv1.tv_usec)/1000 + 
-//         (double)(tv2.tv_sec -tv1.tv_sec )*1000);    
-//     
-//     gettimeofday(&tv1, NULL);
-    podptr->podArraySetValue(forces, 0.0, dim*nall);    
-    for (int i = 0; i< numblocks; i++) { // loop over each computation block
-        
-        // # of atoms in this computation block
-        int nat = atomblocks[i+1] - atomblocks[i];
-        
-        // get LAMMPS neighbor pairs for this computation block
-        lammpsNeighPairs(x, firstneigh, atomtypes, numneigh, ilist, atomblocks[i], atomblocks[i+1]);
-    
-        // compute atomic force for this computation block
-        podptr->calculate_force(forces, forcecoeff, rij, tmpmem, numneighsum, 
-                typeai, idxi, ai, aj, ti, tj, nat, nij);        
-    }        
-    
-    // copy force to lammps force array 
-    for (int i = 0; i<nall; i++) {
-        f[i][0] = forces[0+3*i];
-        f[i][1] = forces[1+3*i];
-        f[i][2] = forces[2+3*i];
-    }
-    
-//     gettimeofday(&tv2, NULL);            
-//     printf("\nExecution time (in millisec) for lammpsforce %g\n", 
-//         (double)(tv2.tv_usec-tv1.tv_usec)/1000 + 
-//         (double)(tv2.tv_sec -tv1.tv_sec )*1000);    
-    
-    return energy;    
+void CPairPOD::lammpsforce(double **f, double **x, int **firstneigh, int *atomtypes,
+    int *numneigh, int *ilist, int inum, int nall)
+{
+  podptr->podArraySetValue(forces, 0.0, dim*nall);
+  for (int i = 0; i< numblocks; i++) { // loop over each computation block
+
+    // # of atoms in this computation block
+
+    int nat = atomblocks[i+1] - atomblocks[i];
+
+    // get LAMMPS neighbor pairs for this computation block
+
+    lammpsNeighPairs(x, firstneigh, atomtypes, numneigh, ilist, atomblocks[i], atomblocks[i+1]);
+
+    // compute atomic force for this computation block
+
+    podptr->calculate_force(forces, forcecoeff, rij, tmpmem, numneighsum,
+        typeai, idxi, ai, aj, ti, tj, nat, nij);
+  }
+
+  // copy force to lammps force array
+
+  for (int i = 0; i<nall; i++) {
+    f[i][0] = forces[0+3*i];
+    f[i][1] = forces[1+3*i];
+    f[i][2] = forces[2+3*i];
+  }
+}
+
+double CPairPOD::lammpsenergyforce(double **f, double **x, int **firstneigh, int *atomtypes,
+    int *numneigh, int *ilist, int inum, int nall)
+{
+
+  // compute energy and effective coefficients
+
+  energy = this->lammpsenergy(x, firstneigh, atomtypes, numneigh, ilist, inum, nall);
+
+  podptr->podArraySetValue(forces, 0.0, dim*nall);
+  for (int i = 0; i< numblocks; i++) { // loop over each computation block
+
+    // # of atoms in this computation block
+
+    int nat = atomblocks[i+1] - atomblocks[i];
+
+    // get LAMMPS neighbor pairs for this computation block
+
+    lammpsNeighPairs(x, firstneigh, atomtypes, numneigh, ilist, atomblocks[i], atomblocks[i+1]);
+
+    // compute atomic force for this computation block
+
+    podptr->calculate_force(forces, forcecoeff, rij, tmpmem, numneighsum,
+        typeai, idxi, ai, aj, ti, tj, nat, nij);
+  }
+
+  // copy force to lammps force array
+
+  for (int i = 0; i<nall; i++) {
+    f[i][0] = forces[0+3*i];
+    f[i][1] = forces[1+3*i];
+    f[i][2] = forces[2+3*i];
+  }
+
+  return energy;
 }
 
 void CPairPOD::error_analsysis()
-{                    
-    double f[dim*data.num_atom_max];
-    
-    double Rmat[dim*dim]; // Rotation matrix 
-    double alpha = 38.0*M_PI/180.0;
-    double beta = 62.0*M_PI/180.0;
-    double gamma = 123.0*M_PI/180.0;
-    if (randomrotation==1) {
-        podptr->rotation_matrix(Rmat, alpha, beta, gamma);
-        podptr->print_matrix("Rotation matrix", dim, dim, Rmat, dim);            
-    }
-    
-    double tricliniclattice[dim*dim]; // triclinic lattice vectors
-    double *a = &tricliniclattice[0];
-    double *b = &tricliniclattice[dim];
-    double *c = &tricliniclattice[2*dim];
-    double invmat[dim*dim];
-    double Qmat[dim*dim];
-    
-    int nfiles = data.data_files.size();    // number of files        
-    int num_configs = data.num_atom.size(); // number of configurations in all files    
-    
-    int m = 8; 
-    double outarray[m*num_configs];            
-    double errors[4*(nfiles+1)];        
-    for (int i=0; i<4*(nfiles+1); i++)
-        errors[i] = 0.0;
-                    
-    std::cout<<"**************** Begin of Error Calculation ****************"<<std::endl;
-    
-    int ci = 0; // configuration counter    
-    int nc = 0, nf = 0;    
-    for (int file = 0; file < nfiles; file++) { // loop over each file in the training data set
-        double emae=0.0, essr=0.0, fmae=0.0, fssr=0.0;
-        int nforceall = 0;
-                
-        int nconfigs = data.num_config[file];
-        nc += nconfigs;
-        for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file
-            if ((ci % 100)==0) std::cout<<"Configuration: # "<<ci+1<<std::endl;
-            
-            int natom = data.num_atom[ci];
-            int nforce = dim*natom;            
-            int natom_cumsum2 = data.num_atom_cumsum[ci];    
-            int *atomtypes = &data.atomtype[natom_cumsum2];
-            double *x = &data.position[dim*natom_cumsum2];
-            double *lattice = &data.lattice[9*ci];
-            double *a1 = &lattice[0];
-            double *a2 = &lattice[3];
-            double *a3 = &lattice[6];
-                                     
-            if (randomrotation==1) {                
-                podptr->matrix33_multiplication(x, Rmat, x, natom);                     
-                podptr->matrix33_multiplication(a1, Rmat, a1, 1);     
-                podptr->matrix33_multiplication(a2, Rmat, a2, 1);     
-                podptr->matrix33_multiplication(a3, Rmat, a3, 1);                                                             
-            }
-            
-            // convert the atom structure to triclinic system
-            podptr->triclinic_lattice_conversion(a, b, c, a1, a2, a3);            
-            podptr->matrix33_inverse(invmat, a1, a2, a3);                
-            podptr->matrix33_multiplication(Qmat, tricliniclattice, invmat, dim);                 
-            podptr->matrix33_multiplication(x, Qmat, x, natom);     
-                        
-            // triclinic system is required
-            energy = this->podenergyforce(f, x, a, b, c, atomtypes, natom);
-            
-            //podptr->print_matrix("f", dim, natom, f, dim);            
-            //error->all(FLERR,"here");
-            
-            double DFTenergy = data.energy[ci];   
-            int natom_cumsum = data.num_atom_cumsum[ci];    
-            double *DFTforce = &data.force[dim*natom_cumsum];     
-            
-            if (randomrotation==1) 
-                podptr->matrix33_multiplication(DFTforce, Rmat, DFTforce, natom);            
-            
-            // convert the atom structure to triclinic system
-            podptr->matrix33_multiplication(DFTforce, Qmat, DFTforce, natom);                 
-            
-            outarray[0 + m*ci] = ci+1;
-            outarray[1 + m*ci] = natom;
-            outarray[2 + m*ci] = energy;
-            outarray[3 + m*ci] = DFTenergy;        
-            outarray[4 + m*ci] = fabs(DFTenergy-energy)/natom;        
-            outarray[5 + m*ci] = podptr->podArrayNorm(f, nforce);
-            outarray[6 + m*ci] = podptr->podArrayNorm(DFTforce, nforce);
+{
+  double f[dim*data.num_atom_max];
 
-            //printf("%g %g %g\n", outarray[5 + m*ci], outarray[6 + m*ci], podptr->podArrayErrorNorm(f, DFTforce, nforce));
-            // printf("%d %g %g\n", ci, energy, DFTenergy);
-//             error->all(FLERR,"here");
-                    
-            double diff, sum = 0.0, ssr = 0.0;
-            for (int j=0; j<dim*natom; j++) {
-                diff = DFTforce[j] - f[j]; 
-                sum += fabs(diff);
-                ssr += diff*diff;
-            }
-            outarray[7 + m*ci] = sum/nforce;
-                                                
-            emae += outarray[4 + m*ci];
-            essr += outarray[4 + m*ci]*outarray[4 + m*ci];                    
-            fmae += sum;
-            fssr += ssr;            
-            nforceall += nforce;                        
-            ci += 1;             
-        }
-        int q = file + 1;
-        errors[0 + 4*q] = emae/nconfigs; 
-        errors[1 + 4*q] = sqrt(essr/nconfigs);
-        errors[2 + 4*q] = fmae/nforceall; 
-        errors[3 + 4*q] = sqrt(fssr/nforceall); 
-                
-        nf += nforceall;
-        errors[0] += emae; 
-        errors[1] += essr; 
-        errors[2] += fmae; 
-        errors[3] += fssr;         
-    }   
-    errors[0] = errors[0]/nc;
-    errors[1] = sqrt(errors[1]/nc);
-    errors[2] = errors[2]/nf;
-    errors[3] = sqrt(errors[3]/nf);
-    
-    std::cout<<"**************** End of Error Calculation ****************"<<std::endl<<std::endl;
-    
-    this->print_analysis(outarray, errors);    
+  double Rmat[dim*dim]; // Rotation matrix
+  double alpha = 38.0*M_PI/180.0;
+  double beta = 62.0*M_PI/180.0;
+  double gamma = 123.0*M_PI/180.0;
+  if (randomrotation==1) {
+    podptr->rotation_matrix(Rmat, alpha, beta, gamma);
+    podptr->print_matrix("Rotation matrix", dim, dim, Rmat, dim);
+  }
+
+  double tricliniclattice[dim*dim]; // triclinic lattice vectors
+  double *a = &tricliniclattice[0];
+  double *b = &tricliniclattice[dim];
+  double *c = &tricliniclattice[2*dim];
+  double invmat[dim*dim];
+  double Qmat[dim*dim];
+
+  int nfiles = data.data_files.size();    // number of files
+  int num_configs = data.num_atom.size(); // number of configurations in all files
+
+  int m = 8;
+  double outarray[m*num_configs];
+  double errors[4*(nfiles+1)];
+  for (int i=0; i<4*(nfiles+1); i++)
+    errors[i] = 0.0;
+
+  std::cout<<"**************** Begin of Error Calculation ****************"<<std::endl;
+
+  int ci = 0; // configuration counter
+  int nc = 0, nf = 0;
+  for (int file = 0; file < nfiles; file++) { // loop over each file in the training data set
+    double emae=0.0, essr=0.0, fmae=0.0, fssr=0.0;
+    int nforceall = 0;
+
+    int nconfigs = data.num_config[file];
+    nc += nconfigs;
+    for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file
+      if ((ci % 100)==0) std::cout<<"Configuration: # "<<ci+1<<std::endl;
+
+      int natom = data.num_atom[ci];
+      int nforce = dim*natom;
+      int natom_cumsum2 = data.num_atom_cumsum[ci];
+      int *atomtypes = &data.atomtype[natom_cumsum2];
+      double *x = &data.position[dim*natom_cumsum2];
+      double *lattice = &data.lattice[9*ci];
+      double *a1 = &lattice[0];
+      double *a2 = &lattice[3];
+      double *a3 = &lattice[6];
+
+      if (randomrotation==1) {
+        podptr->matrix33_multiplication(x, Rmat, x, natom);
+        podptr->matrix33_multiplication(a1, Rmat, a1, 1);
+        podptr->matrix33_multiplication(a2, Rmat, a2, 1);
+        podptr->matrix33_multiplication(a3, Rmat, a3, 1);
+      }
+
+      // convert the atom structure to triclinic system
+
+      podptr->triclinic_lattice_conversion(a, b, c, a1, a2, a3);
+      podptr->matrix33_inverse(invmat, a1, a2, a3);
+      podptr->matrix33_multiplication(Qmat, tricliniclattice, invmat, dim);
+      podptr->matrix33_multiplication(x, Qmat, x, natom);
+
+      // triclinic system is required
+
+      energy = this->podenergyforce(f, x, a, b, c, atomtypes, natom);
+
+      double DFTenergy = data.energy[ci];
+      int natom_cumsum = data.num_atom_cumsum[ci];
+      double *DFTforce = &data.force[dim*natom_cumsum];
+
+      if (randomrotation==1)
+        podptr->matrix33_multiplication(DFTforce, Rmat, DFTforce, natom);
+
+      // convert the atom structure to triclinic system
+
+      podptr->matrix33_multiplication(DFTforce, Qmat, DFTforce, natom);
+
+      outarray[0 + m*ci] = ci+1;
+      outarray[1 + m*ci] = natom;
+      outarray[2 + m*ci] = energy;
+      outarray[3 + m*ci] = DFTenergy;
+      outarray[4 + m*ci] = fabs(DFTenergy-energy)/natom;
+      outarray[5 + m*ci] = podptr->podArrayNorm(f, nforce);
+      outarray[6 + m*ci] = podptr->podArrayNorm(DFTforce, nforce);
+
+      double diff, sum = 0.0, ssr = 0.0;
+      for (int j=0; j<dim*natom; j++) {
+        diff = DFTforce[j] - f[j];
+        sum += fabs(diff);
+        ssr += diff*diff;
+      }
+      outarray[7 + m*ci] = sum/nforce;
+
+      emae += outarray[4 + m*ci];
+      essr += outarray[4 + m*ci]*outarray[4 + m*ci];
+      fmae += sum;
+      fssr += ssr;
+      nforceall += nforce;
+      ci += 1;
+    }
+    int q = file + 1;
+    errors[0 + 4*q] = emae/nconfigs;
+    errors[1 + 4*q] = sqrt(essr/nconfigs);
+    errors[2 + 4*q] = fmae/nforceall;
+    errors[3 + 4*q] = sqrt(fssr/nforceall);
+
+    nf += nforceall;
+    errors[0] += emae;
+    errors[1] += essr;
+    errors[2] += fmae;
+    errors[3] += fssr;
+  }
+  errors[0] = errors[0]/nc;
+  errors[1] = sqrt(errors[1]/nc);
+  errors[2] = errors[2]/nf;
+  errors[3] = sqrt(errors[3]/nf);
+
+  std::cout<<"**************** End of Error Calculation ****************"<<std::endl<<std::endl;
+
+  this->print_analysis(outarray, errors);
 }
 
 void CPairPOD::print_analysis(double *outarray, double *errors)
-{                
-    string s = "All files";
-    int nfiles = data.data_files.size();    // number of files    
-    int lm = s.size();    
-    for (int i = 0; i < nfiles; i++) 
-        lm = PODMAX(lm, (int) data.filenames[i].size());                
-    lm = lm + 2;
-    
-    std::string filename = "errors.txt";   
-    std::ofstream myfile (filename);
-    if (!myfile.is_open()) std::cout << "Unable to open file";
-    
-    filename = "analysis.txt";
-    std::ofstream mfile (filename);
-    if (!mfile.is_open()) std::cout << "Unable to open file";
-        
-    std::string sa = "**************** Begin of Error Analysis for the Data Set ****************";
-    std::string mystr = sa;    
-    std::cout<<mystr<<std::endl;            
-    myfile <<mystr+"\n";
-    
-    sa = "----------------------------------------------------------------------------------------\n";
-    std::string sb = "  File      | # configs | # atoms  | MAE energy | RMSE energy | MAE force | RMSE force |\n";
-    std::cout<<sa; myfile <<sa;
-    std::cout<<sb; myfile <<sb;
-    std::cout<<sa; myfile <<sa;   
-    
-    int ci=0, m=8, nc=0, nf=0;    
-    for (int file = 0; file < nfiles; file++) {        
-        mfile<<"# " + data.filenames[file] + "\n";
-        sb = "|  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |\n";
-        mfile <<sb;
-        
-        int nforceall = 0;
-        int nconfigs = data.num_config[file];
-        nc += nconfigs;
-        for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file
-            
-            mfile <<"     "; 
-            for(int count = 0; count < m; count ++)
-                mfile << outarray[count + m*ci] << "      ";  
-            mfile<<std::endl;
-            
-            nforceall += 3*data.num_atom[ci];            
-            ci += 1;
-        }
-        nf += nforceall;
-        
-        int q = file+1;
-        string s = data.filenames[file];
-        s = s + std::string(lm-s.size(), ' ');       
-        string s1 = std::to_string(nconfigs);
-        s1 = s1 + std::string(PODMAX(6- (int) s1.size(),1), ' ');    
-        s = s + "   " + s1;
-        s1 = std::to_string(nforceall/3);
-        s1 = s1 + std::string(PODMAX(7 - (int) s1.size(),1), ' ');    
-        s = s + "   " + s1;
-        s1 = std::to_string(errors[0 + 4*q]);
-        s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');    
-        s = s + "   " + s1;
-        s1 = std::to_string(errors[1 + 4*q]);
-        s1 = s1 + std::string(PODMAX(10 - (int)  s1.size(),1), ' ');    
-        s = s + "   " + s1;
-        s1 = std::to_string(errors[2 + 4*q]);
-        s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');    
-        s = s + "   " + s1;
-        s1 = std::to_string(errors[3 + 4*q]);
-        s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');    
-        s = s + "   " + s1 + "\n";        
-        std::cout<<s; 
-        myfile <<s;        
-    }
-    std::cout<<sa; myfile <<sa;
-        
-    s = s + std::string(PODMAX(lm - (int) s.size(),1), ' ');       
-    string s1 = std::to_string(nc);
-    s1 = s1 + std::string(PODMAX(6- (int) s1.size(),1), ' ');    
-    s = s + "   " + s1;
-    s1 = std::to_string(nf/3);
-    s1 = s1 + std::string(PODMAX(7 - (int) s1.size(),1), ' ');    
-    s = s + "   " + s1;
-    s1 = std::to_string(errors[0]);
-    s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');    
-    s = s + "   " + s1;
-    s1 = std::to_string(errors[1]);
-    s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');    
-    s = s + "   " + s1;
-    s1 = std::to_string(errors[2]);
-    s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');    
-    s = s + "   " + s1;
-    s1 = std::to_string(errors[3]);
-    s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');    
-    s = s + "   " + s1 + "\n";        
-    std::cout<<s; myfile <<s;
-    std::cout<<sa; myfile <<sa;
-    
-    sa = "**************** End of Error Analysis for the Data Set ****************";        
-    mystr = sa;
-    std::cout<<mystr<<std::endl;            
-    myfile <<mystr+"\n";    
-    myfile.close();
-    mfile.close();    
-}
+{
+  string s = "All files";
+  int nfiles = data.data_files.size();  // number of files
+  int lm = s.size();
+  for (int i = 0; i < nfiles; i++)
+    lm = PODMAX(lm, (int) data.filenames[i].size());
+  lm = lm + 2;
 
+  std::string filename = "errors.txt";
+  std::ofstream myfile (filename);
+  if (!myfile.is_open()) std::cout << "Unable to open file";
+
+  filename = "analysis.txt";
+  std::ofstream mfile (filename);
+  if (!mfile.is_open()) std::cout << "Unable to open file";
+
+  std::string sa = "**************** Begin of Error Analysis for the Data Set ****************";
+  std::string mystr = sa;
+  std::cout<<mystr<<std::endl;
+  myfile <<mystr+"\n";
+
+  sa = "----------------------------------------------------------------------------------------\n";
+  std::string sb = "  File    | # configs | # atoms  | MAE energy | RMSE energy | MAE force | RMSE force |\n";
+  std::cout<<sa; myfile <<sa;
+  std::cout<<sb; myfile <<sb;
+  std::cout<<sa; myfile <<sa;
+
+  int ci=0, m=8, nc=0, nf=0;
+  for (int file = 0; file < nfiles; file++) {
+    mfile<<"# " + data.filenames[file] + "\n";
+    sb = "|  config  |  # atoms  |  energy  | DFT energy | energy error |  force  | DFT force | force error |\n";
+    mfile <<sb;
+
+    int nforceall = 0;
+    int nconfigs = data.num_config[file];
+    nc += nconfigs;
+    for (int ii=0; ii < nconfigs; ii++) { // loop over each configuration in a file
+
+      mfile <<"   ";
+      for(int count = 0; count < m; count ++)
+        mfile << outarray[count + m*ci] << "    ";
+      mfile<<std::endl;
+
+      nforceall += 3*data.num_atom[ci];
+      ci += 1;
+    }
+    nf += nforceall;
+
+    int q = file+1;
+    string s = data.filenames[file];
+    s = s + std::string(lm-s.size(), ' ');
+    string s1 = std::to_string(nconfigs);
+    s1 = s1 + std::string(PODMAX(6- (int) s1.size(),1), ' ');
+    s = s + "   " + s1;
+    s1 = std::to_string(nforceall/3);
+    s1 = s1 + std::string(PODMAX(7 - (int) s1.size(),1), ' ');
+    s = s + "   " + s1;
+    s1 = std::to_string(errors[0 + 4*q]);
+    s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');
+    s = s + "   " + s1;
+    s1 = std::to_string(errors[1 + 4*q]);
+    s1 = s1 + std::string(PODMAX(10 - (int)  s1.size(),1), ' ');
+    s = s + "   " + s1;
+    s1 = std::to_string(errors[2 + 4*q]);
+    s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');
+    s = s + "   " + s1;
+    s1 = std::to_string(errors[3 + 4*q]);
+    s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');
+    s = s + "   " + s1 + "\n";
+    std::cout<<s;
+    myfile <<s;
+  }
+  std::cout<<sa; myfile <<sa;
+
+  s = s + std::string(PODMAX(lm - (int) s.size(),1), ' ');
+  string s1 = std::to_string(nc);
+  s1 = s1 + std::string(PODMAX(6- (int) s1.size(),1), ' ');
+  s = s + "   " + s1;
+  s1 = std::to_string(nf/3);
+  s1 = s1 + std::string(PODMAX(7 - (int) s1.size(),1), ' ');
+  s = s + "   " + s1;
+  s1 = std::to_string(errors[0]);
+  s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');
+  s = s + "   " + s1;
+  s1 = std::to_string(errors[1]);
+  s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');
+  s = s + "   " + s1;
+  s1 = std::to_string(errors[2]);
+  s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');
+  s = s + "   " + s1;
+  s1 = std::to_string(errors[3]);
+  s1 = s1 + std::string(PODMAX(10 - (int) s1.size(),1), ' ');
+  s = s + "   " + s1 + "\n";
+  std::cout<<s; myfile <<s;
+  std::cout<<sa; myfile <<sa;
+
+  sa = "**************** End of Error Analysis for the Data Set ****************";
+  mystr = sa;
+  std::cout<<mystr<<std::endl;
+  myfile <<mystr+"\n";
+  myfile.close();
+  mfile.close();
+}
diff --git a/src/ML-POD/pair_pod.h b/src/ML-POD/pair_pod.h
index 8109b26d5c..71dc181dba 100644
--- a/src/ML-POD/pair_pod.h
+++ b/src/ML-POD/pair_pod.h
@@ -14,229 +14,310 @@ namespace LAMMPS_NS {
 
 class CPairPOD : public Pair {
 private:
-    std::vector<std::string> globVector(const std::string& pattern, std::vector<std::string> & files);
-        
-    bool is_a_number(std::string line);
-    
-    int latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx);
-    
-    int podneighborcount(double *r, double rcutsq, int nx, int N, int dim);
-    int podneighborlist(int *neighlist, int *numneigh, double *r, double rcutsq, int nx, int N, int dim);
-    
-    void read_data_file(double *inputs, std::string &file_format, std::string &file_extension, 
-         std::string &data_path, std::string data_file);
+  std::vector<std::string> globVector(const std::string& pattern, std::vector<std::string> & files);
 
-    void get_exyz_files(std::vector<std::string>& files, std::string datapath, std::string extension);
-    
-    int get_number_atom_exyz(std::vector<int>& num_atom, int& num_atom_sum, std::string file);  
-    
-    int get_number_atoms(std::vector<int>& num_atom, std::vector<int> &num_atom_sum, std::vector<int>& num_config, std::vector<std::string> training_files);  
-    
-    void read_exyz_file(double *lattice, double *stress, double *energy, double *pos, double *vel, 
-            double *forces, int *atomtype, std::string file, std::vector<std::string> species);
-    
-    void get_data(std::vector<std::string> species);
+  bool is_a_number(std::string line);
+
+  int latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx);
+
+  int podneighborcount(double *r, double rcutsq, int nx, int N, int dim);
+  int podneighborlist(int *neighlist, int *numneigh, double *r, double rcutsq, int nx, int N, int dim);
+
+  void read_data_file(double *inputs, std::string &file_format, std::string &file_extension,
+     std::string &data_path, std::string data_file);
+
+  void get_exyz_files(std::vector<std::string>& files, std::string datapath, std::string extension);
+
+  int get_number_atom_exyz(std::vector<int>& num_atom, int& num_atom_sum, std::string file);
+
+  int get_number_atoms(std::vector<int>& num_atom, std::vector<int> &num_atom_sum, std::vector<int>& num_config, std::vector<std::string> training_files);
+
+  void read_exyz_file(double *lattice, double *stress, double *energy, double *pos, double *vel,
+      double *forces, int *atomtype, std::string file, std::vector<std::string> species);
+
+  void get_data(std::vector<std::string> species);
+
+  void read_data_files(std::string data_file, std::vector<std::string> species);
 
-    void read_data_files(std::string data_file, std::vector<std::string> species);    
-    
  public:
-    struct datastruct {     
-        std::string file_format;
-        std::string file_extension;    
-        std::string data_path;    
-        std::vector<std::string> data_files;     
-        std::vector<std::string> filenames;     
+  struct datastruct {
+    std::string file_format;
+    std::string file_extension;
+    std::string data_path;
+    std::vector<std::string> data_files;
+    std::vector<std::string> filenames;
 
-        std::vector<int> num_atom;
-        std::vector<int> num_atom_cumsum;
-        std::vector<int> num_atom_each_file;
-        std::vector<int> num_config;
-        std::vector<int> num_config_cumsum;
-        int num_atom_sum; 
-        int num_atom_min; 
-        int num_atom_max; 
-        int num_config_sum;    
+    std::vector<int> num_atom;
+    std::vector<int> num_atom_cumsum;
+    std::vector<int> num_atom_each_file;
+    std::vector<int> num_config;
+    std::vector<int> num_config_cumsum;
+    int num_atom_sum;
+    int num_atom_min;
+    int num_atom_max;
+    int num_config_sum;
 
-        double *lattice=NULL;
-        double *energy=NULL; 
-        double *stress=NULL;
-        double *position=NULL;
-        double *velocity=NULL;
-        double *force=NULL;
-        int *atomtype=NULL;
+    double *lattice=NULL;
+    double *energy=NULL;
+    double *stress=NULL;
+    double *position=NULL;
+    double *velocity=NULL;
+    double *force=NULL;
+    int *atomtype=NULL;
 
-        void copydatainfo(datastruct &data) {
-            data.data_path = data_path;        
-            data.file_format = file_format;
-            data.file_extension = file_extension;              
-            data.data_files = data_files;
-            data.filenames = filenames;            
-        }                
+    void copydatainfo(datastruct &data) {
+      data.data_path = data_path;
+      data.file_format = file_format;
+      data.file_extension = file_extension;
+      data.data_files = data_files;
+      data.filenames = filenames;
+    }
 
-        void freememory(int backend)
-        {
-            TemplateFree(lattice, backend);        
-            TemplateFree(energy, backend);        
-            TemplateFree(stress, backend);        
-            TemplateFree(position, backend);  
-            TemplateFree(velocity, backend);  
-            TemplateFree(force, backend);        
-            TemplateFree(atomtype, backend);        
-        }            
-    };
+    void freememory(int backend)
+    {
+      TemplateFree(lattice, backend);
+      TemplateFree(energy, backend);
+      TemplateFree(stress, backend);
+      TemplateFree(position, backend);
+      TemplateFree(velocity, backend);
+      TemplateFree(force, backend);
+      TemplateFree(atomtype, backend);
+    }
+  };
 
-    datastruct data;
-    class CPOD *podptr;
-     
-    CPairPOD(class LAMMPS *);
-    ~CPairPOD() 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;
-    double memory_usage() override;
-    void *extract(const char *, int &) override;
-  
-    void InitPairPOD(std::string pod_file, std::string coeff_file, std::string data_file); 
-    
-    int backend=1;
-    int dim = 3;
-    int atommemory = 0;
-    int podpairlist=0;
-    int lammpspairlist=0;
-    int analysis = 0;
-    int runMD = 0;
-    int savecalculation = 0;
-    int savefrequency = 0;
-    int blocksize=8192;      // avereage size of computation blocks
-    int randomrotation = 0;
-    
-    double energy=0.0;    // potential energy    
-    double *forces=NULL;   // atomic forces
-    double *stress=NULL;  // stress tensor
-    int *atomtype=NULL;   // atomic types for all atoms
-    double *pos=NULL;     // positions of atoms
-    double *vel=NULL;     // velocity of atoms
-    
-    double *gd=NULL;         // global linear descriptors 
-    double *podcoeff=NULL;   // POD coefficients  
-    double *energycoeff=NULL; // energy coefficients
-    double *forcecoeff=NULL; // force coefficients
-    
-    double *y=NULL;      // [dim * nmaxatom] positions of own and ghost atoms        
-    int *atomID=NULL;  // [nmaxatom]  IDs of owned and ghost atoms      
-    int *pairlist=NULL;  // [nmaxpairs] indices of neighbors for owned atoms    
-    int *pairnum=NULL;   // [nmaxatom] number of pairs for all atoms i 
-    int *pairnumsum=NULL;// [nmaxatom+1] cumulative sum of pairnum
-    
-    int numatoms=0;    // number of atom in the simulation box    
-    int nlocalatom=0;  // number of owned atoms    
+  datastruct data;
+  class CPOD *podptr;
+
+  CPairPOD(class LAMMPS *);
+  ~CPairPOD() 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;
+  double memory_usage() override;
+  void *extract(const char *, int &) override;
+
+  void InitPairPOD(std::string pod_file, std::string coeff_file, std::string data_file);
+
+  int backend=1;
+  int dim = 3;
+  int atommemory = 0;
+  int podpairlist=0;
+  int lammpspairlist=0;
+  int analysis = 0;
+  int runMD = 0;
+  int savecalculation = 0;
+  int savefrequency = 0;
+  int blocksize=8192;    // avereage size of computation blocks
+  int randomrotation = 0;
+
+  double energy=0.0;  // potential energy
+  double *forces=NULL;   // atomic forces
+  double *stress=NULL;  // stress tensor
+  int *atomtype=NULL;   // atomic types for all atoms
+  double *pos=NULL;   // positions of atoms
+  double *vel=NULL;   // velocity of atoms
+
+  double *gd=NULL;     // global linear descriptors
+  double *podcoeff=NULL;   // POD coefficients
+  double *energycoeff=NULL; // energy coefficients
+  double *forcecoeff=NULL; // force coefficients
+
+  double *y=NULL;    // [dim * nmaxatom] positions of own and ghost atoms
+  int *atomID=NULL;  // [nmaxatom]  IDs of owned and ghost atoms
+  int *pairlist=NULL;  // [nmaxpairs] indices of neighbors for owned atoms
+  int *pairnum=NULL;   // [nmaxatom] number of pairs for all atoms i
+  int *pairnumsum=NULL;// [nmaxatom+1] cumulative sum of pairnum
+
+  int numatoms=0;  // number of atom in the simulation box
+  int nlocalatom=0;  // number of owned atoms
+  int nghostatom=0;  // number of ghost atoms
+  int ntotalatom=0;  // number of owned + ghost atoms
+  int nlocalmax=0;   // maximum number of owned atoms
+  int nmaxatom=0;  // maximum number of atoms (nmaxatom >= ntotalatom)
+  int natompairs=0;  // total number of atom pairs for owned atoms
+  int nmaxpairs=0;   // maximum number of atom pairs for owned atoms
+
+  void check_tempmemory(int start, int end);
+  void check_tempmemory(double **x, int **firstneigh, int *numneigh, int *ilist, int start, int end);
+  void estimate_tempmemory();
+  void free_tempmemory();
+  void allocate_tempmemory();
+
+  void check_pairmemory(double *x, double *a1, double *a2, double *a3, int natom);
+  void free_pairmemory();
+  void allocate_pairmemory();
+
+  void check_atommemory(int inum, int nall);
+  void free_atommemory();
+  void allocate_atommemory();
+
+  void free_memory();
+  void allocate_memory();
+  void estimate_memory(datastruct data);
+
+  void get_atomblocks(int natom);
+
+  int podfullneighborlist(double *y, int *alist, int *pairlist, int *pairnum, int *pairnumsum,
+    double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx);
+
+  void podNeighPairs(int *atomtype, int istart, int iend);
+
+  void lammpsNeighPairs(double **x, int **firstneigh, int *atomtype, int *numneigh,
+      int *ilist, int istart, int iend);
+
+  double podenergy(double *x, double *a1, double *a2, double *a3, int *atomtype, int inum);
+  double podeatom(double *eatom, double *x, double *a1, double *a2, double *a3, int *atomtypes, int inum);
+  void podforce(double *f, double *x, double *a1, double *a2, double *a3, int *atomtypes, int inum);
+  double podenergyforce(double *f, double *x, double *a1, double *a2, double *a3, int *atomtype, int inum);
+
+  double lammpsenergy(double **x, int **firstneigh, int *atype, int *numneigh, int *ilist, int inum, int nall);
+  double lammpseatom(double *eatom, double **x, int **firstneigh, int *atomtypes, int *numneigh,
+    int *ilist, int inum, int nall);
+  void lammpsforce(double **f, double **x, int **firstneigh, int *atomtypes,
+    int *numneigh, int *ilist, int inum, int nall);
+  double lammpsenergyforce(double **f, double **x, int **firstneigh, int *atomtype, int *numneigh, int *ilist, int inum, int nall);
+
+
+  void print_analysis(double *outarray, double *errors);
+  void error_analsysis();
+
+  void printinfo()
+  {
+    printf("print pairpod information: \n");
+    printf("backend %d \n", backend);
+    printf("podpairlist %d \n", podpairlist);
+    printf("lammpspairlist %d \n", lammpspairlist);
+    printf("analysis %d \n", analysis);
+    printf("runMD %d \n", runMD);
+    printf("savecalculation %d \n", savecalculation);
+    printf("savefrequency %d \n", savefrequency);
+    printf("numatoms %d \n", numatoms);
+    printf("nlocalatom %d \n", nlocalatom);
+    printf("nghostatom %d \n", nghostatom);
+    printf("ntotalatom %d \n", ntotalatom);
+    printf("nlocalmax %d \n", nlocalmax);
+    printf("nmaxatom %d \n", nmaxatom);
+    printf("natompairs %d \n", natompairs);
+    printf("nmaxpairs %d \n", nmaxpairs);
+    printf("numblocks %d \n", numblocks);
+    printf("blocksize %d \n", blocksize);
+    printf("nablock %d \n", nablock);
+    printf("nablockmax %d \n", nablockmax);
+    printf("nij %d \n", nij);
+    printf("nijmax %d \n", nijmax);
+    printf("szd %d \n", szd);
+  }
+
+    int numatoms=0;    // number of atom in the simulation box
+    int nlocalatom=0;  // number of owned atoms
     int nghostatom=0;  // number of ghost atoms
     int ntotalatom=0;  // number of owned + ghost atoms
     int nlocalmax=0;   // maximum number of owned atoms
-    int nmaxatom=0;    // maximum number of atoms (nmaxatom >= ntotalatom)   
-    int natompairs=0;  // total number of atom pairs for owned atoms    
-    int nmaxpairs=0;   // maximum number of atom pairs for owned atoms    
-    
-    void check_tempmemory(int start, int end);       
+    int nmaxatom=0;    // maximum number of atoms (nmaxatom >= ntotalatom)
+    int natompairs=0;  // total number of atom pairs for owned atoms
+    int nmaxpairs=0;   // maximum number of atom pairs for owned atoms
+
+    void check_tempmemory(int start, int end);
     void check_tempmemory(double **x, int **firstneigh, int *numneigh, int *ilist, int start, int end);
-    void estimate_tempmemory();    
+    void estimate_tempmemory();
     void free_tempmemory();
     void allocate_tempmemory();
-        
-    void check_pairmemory(double *x, double *a1, double *a2, double *a3, int natom);    
+
+    void check_pairmemory(double *x, double *a1, double *a2, double *a3, int natom);
     void free_pairmemory();
     void allocate_pairmemory();
-    
+
     void check_atommemory(int inum, int nall);
-    void free_atommemory();    
-    void allocate_atommemory();    
-    
-    void free_memory();            
+    void free_atommemory();
+    void allocate_atommemory();
+
+    void free_memory();
     void allocate_memory();
-    void estimate_memory(datastruct data);    
-        
+    void estimate_memory(datastruct data);
+
     void get_atomblocks(int natom);
-    
-    int podfullneighborlist(double *y, int *alist, int *pairlist, int *pairnum, int *pairnumsum, 
+
+    int podfullneighborlist(double *y, int *alist, int *pairlist, int *pairnum, int *pairnumsum,
         double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx);
-        
+
     void podNeighPairs(int *atomtype, int istart, int iend);
-        
-    void lammpsNeighPairs(double **x, int **firstneigh, int *atomtype, int *numneigh, 
+
+    void lammpsNeighPairs(double **x, int **firstneigh, int *atomtype, int *numneigh,
             int *ilist, int istart, int iend);
-            
+
     void lammpsNeighPairs(double **x, int **firstneigh, int *atomtype, int *numneigh, int i);
-    
-    double podenergy(double *x, double *a1, double *a2, double *a3, int *atomtype, int inum);    
+
+    double podenergy(double *x, double *a1, double *a2, double *a3, int *atomtype, int inum);
     double podeatom(double *eatom, double *x, double *a1, double *a2, double *a3, int *atomtypes, int inum);
     void podforce(double *f, double *x, double *a1, double *a2, double *a3, int *atomtypes, int inum);
-    double podenergyforce(double *f, double *x, double *a1, double *a2, double *a3, int *atomtype, int inum);      
-    
+    double podenergyforce(double *f, double *x, double *a1, double *a2, double *a3, int *atomtype, int inum);
+
     double lammpsenergy(double **x, int **firstneigh, int *atype, int *numneigh, int *ilist, int inum, int nall);
-    double lammpseatom(double *eatom, double **x, int **firstneigh, int *atomtypes, int *numneigh, 
+    double lammpseatom(double *eatom, double **x, int **firstneigh, int *atomtypes, int *numneigh,
         int *ilist, int inum, int nall);
-    void lammpsforce(double **f, double **x, int **firstneigh, int *atomtypes, 
+    void lammpsforce(double **f, double **x, int **firstneigh, int *atomtypes,
         int *numneigh, int *ilist, int inum, int nall);
-    double lammpsenergyforce(double **f, double **x, int **firstneigh, int *atomtype, int *numneigh, int *ilist, int inum, int nall);     
-            
-    
+    double lammpsenergyforce(double **f, double **x, int **firstneigh, int *atomtype, int *numneigh, int *ilist, int inum, int nall);
+
+
     void print_analysis(double *outarray, double *errors);
     void error_analsysis();
-    
+
     void printinfo()
-    {        
-        printf("print pairpod information: \n"); 
-        printf("backend %d \n", backend); 
-        printf("podpairlist %d \n", podpairlist);         
-        printf("lammpspairlist %d \n", lammpspairlist);         
-        printf("analysis %d \n", analysis);         
-        printf("runMD %d \n", runMD); 
+    {
+        printf("print pairpod information: \n");
+        printf("backend %d \n", backend);
+        printf("podpairlist %d \n", podpairlist);
+        printf("lammpspairlist %d \n", lammpspairlist);
+        printf("analysis %d \n", analysis);
+        printf("runMD %d \n", runMD);
         printf("savecalculation %d \n", savecalculation);
-        printf("savefrequency %d \n", savefrequency);       
+        printf("savefrequency %d \n", savefrequency);
         printf("numatoms %d \n", numatoms);
         printf("nlocalatom %d \n", nlocalatom);
         printf("nghostatom %d \n", nghostatom);
         printf("ntotalatom %d \n", ntotalatom);
         printf("nlocalmax %d \n", nlocalmax);
         printf("nmaxatom %d \n", nmaxatom);
-        printf("natompairs %d \n", natompairs);        
-        printf("nmaxpairs %d \n", nmaxpairs);                       
-        printf("numblocks %d \n", numblocks);        
+        printf("natompairs %d \n", natompairs);
+        printf("nmaxpairs %d \n", nmaxpairs);
+        printf("numblocks %d \n", numblocks);
         printf("blocksize %d \n", blocksize);
         printf("nablock %d \n", nablock);
-        printf("nablockmax %d \n", nablockmax);       
-        printf("nij %d \n", nij);       
-        printf("nijmax %d \n", nijmax);       
-        printf("szd %d \n", szd);       
-    }    
-        
+        printf("nablockmax %d \n", nablockmax);
+        printf("nij %d \n", nij);
+        printf("nijmax %d \n", nijmax);
+        printf("szd %d \n", szd);
+    }
+
  protected:
-    int atomblocks[1001]; // store sizes of computation blocks   
-    int numblocks=1;      // number of computation blocks                        
-    int nablock=0;        // number of atoms per computation block    
-    int nablockmax=0;     // maximum number of atoms per computation block    
-    int nij=0;    //  number of atom pairs per computation block    
-    int nijmax=0;  // maximum number of atom pairs per computation block              
-    int szd=0;    // size of tmpmem
-    
-    // temporary arrays for computation blocks  
-    double *tmpmem=NULL;  // temporary memory
-    int *typeai=NULL;     // types of atoms I only
-    int *numneighsum=NULL;// cumulative sum for an array of numbers of neighbors    
-    double *rij=NULL;     // (xj - xi) for all pairs (I, J)
-    int *idxi=NULL;       // storing linear indices for all pairs (I, J)
-    int *ai=NULL;         // IDs of atoms I for all pairs (I, J)
-    int *aj=NULL;         // IDs of atoms J for all pairs (I, J)
-    int *ti=NULL;         // types of atoms I for all pairs (I, J) 
-    int *tj=NULL;         // types of atoms J  for all pairs (I, J)
-        
-    double **scale;         // for thermodynamic integration        
+  int atomblocks[1001]; // store sizes of computation blocks
+  int numblocks=1;    // number of computation blocks
+  int nablock=0;    // number of atoms per computation block
+  int nablockmax=0;   // maximum number of atoms per computation block
+  int nij=0;  //  number of atom pairs per computation block
+  int nijmax=0;  // maximum number of atom pairs per computation block
+  int szd=0;  // size of tmpmem
+
+  // temporary arrays for computation blocks
+
+  double *tmpmem=NULL;  // temporary memory
+  int *typeai=NULL;   // types of atoms I only
+  int *numneighsum=NULL;// cumulative sum for an array of numbers of neighbors
+  double *rij=NULL;   // (xj - xi) for all pairs (I, J)
+  int *idxi=NULL;     // storing linear indices for all pairs (I, J)
+  int *ai=NULL;     // IDs of atoms I for all pairs (I, J)
+  int *aj=NULL;     // IDs of atoms J for all pairs (I, J)
+  int *ti=NULL;     // types of atoms I for all pairs (I, J)
+  int *tj=NULL;     // types of atoms J  for all pairs (I, J)
+
+  double **scale;     // for thermodynamic integration
 };
 
-}    // namespace LAMMPS_NS
+}  // namespace LAMMPS_NS
 
 #endif
 #endif
diff --git a/src/ML-POD/pod.cpp b/src/ML-POD/pod.cpp
index 8e48a8ce59..815e70de6b 100644
--- a/src/ML-POD/pod.cpp
+++ b/src/ML-POD/pod.cpp
@@ -1,13 +1,15 @@
-/***************************************************************************                               
-                           CESMIX-MIT Project  
+/***************************************************************************                 
+               CESMIX-MIT Project  
  
  Contributing authors: Ngoc-Cuong Nguyen (cuongng@mit.edu, exapde@gmail.com)
  ***************************************************************************/
 
 // POD header file 
+
 #include "pod.h"
 
 // LAMMPS header files 
+
 #include "comm.h"
 #include "error.h"
 #include "memory.h"
@@ -36,77 +38,76 @@ using std::ifstream;
 using std::ostringstream;
 using namespace LAMMPS_NS;
 
-// constructor 
 CPOD::CPOD(LAMMPS* lmp, std::string pod_file, std::string coeff_file) : Pointers(lmp)
 {
-        // read pod input file to podstruct
-    this->read_pod(pod_file);    
-        
-    // read pod coefficient file to podstruct
-    if (coeff_file != "")
-        this->read_coeff_file(coeff_file);            
+  // read pod input file to podstruct
+
+  this->read_pod(pod_file);  
     
-    if (pod.snaptwojmax > 0) {
-        InitSnap();
-    }    
+  // read pod coefficient file to podstruct
+  
+  if (coeff_file != "")
+    this->read_coeff_file(coeff_file);      
+  
+  if (pod.snaptwojmax > 0) {
+    InitSnap();
+  }  
 }
 
-// destructor        
 CPOD::~CPOD()
 {
-    pod.freememory(1);
-    sna.freememory(1);
+  pod.freememory(1);
+  sna.freememory(1);
 }
 
-/****************************************************************************************************************/
 void CPOD::print_matrix(const char* desc, int m, int n, double **a, int lda ) 
 {
-    int i, j;
-    printf( "\n %s\n", desc );
+  int i, j;
+  printf( "\n %s\n", desc );
 
-    for( i = 0; i < m; i++ ) 
-    {
-        for( j = 0; j < n; j++ ) printf( " %6.12f", a[j][i] );
-        printf( "\n" );
-    }
+  for( i = 0; i < m; i++ ) 
+  {
+    for( j = 0; j < n; j++ ) printf( " %6.12f", a[j][i] );
+    printf( "\n" );
+  }
 }
 
 void CPOD::print_matrix(const char* desc, int m, int n, double* a, int lda ) 
 {
-    int i, j;
-    printf( "\n %s\n", desc );
+  int i, j;
+  printf( "\n %s\n", desc );
 
-    for( i = 0; i < m; i++ ) 
-    {
-        for( j = 0; j < n; j++ ) printf( " %6.12f", a[i+j*lda] );
-        printf( "\n" );
-    }
+  for( i = 0; i < m; i++ ) 
+  {
+    for( j = 0; j < n; j++ ) printf( " %6.12f", a[i+j*lda] );
+    printf( "\n" );
+  }
 }
 
 void CPOD::print_matrix(const char* desc, int m, int n, int* a, int lda ) 
 {
-    int i, j;
-    printf( "\n %s\n", desc );
+  int i, j;
+  printf( "\n %s\n", desc );
 
-    for( i = 0; i < m; i++ ) 
-    {
-        for( j = 0; j < n; j++ ) printf( " %d", a[i+j*lda] );
-        printf( "\n" );
-    }
+  for( i = 0; i < m; i++ ) 
+  {
+    for( j = 0; j < n; j++ ) printf( " %d", a[i+j*lda] );
+    printf( "\n" );
+  }
 }
 
 void CPOD::podMatMul(double *c, double *a, double *b, int r1, int c1, int c2) 
 {
-    int i, j, k;
+  int i, j, k;
 
-    for(j = 0; j < c2; j++)        
-        for(i = 0; i < r1; i++)
-            c[i + r1*j] = 0.0;        
-    
-    for(j = 0; j < c2; j++)
-        for(i = 0; i < r1; i++)        
-            for(k = 0; k < c1; k++)            
-                c[i + r1*j] += a[i + r1*k] * b[k + c1*j];            
+  for(j = 0; j < c2; j++)    
+    for(i = 0; i < r1; i++)
+      c[i + r1*j] = 0.0;    
+  
+  for(j = 0; j < c2; j++)
+    for(i = 0; i < r1; i++)    
+      for(k = 0; k < c1; k++)      
+        c[i + r1*j] += a[i + r1*k] * b[k + c1*j];      
 }
 
 void CPOD::podArrayFill(int* output, int start, int length) 
@@ -117,57 +118,57 @@ void CPOD::podArrayFill(int* output, int start, int length)
 
 double CPOD::podArraySum(double *a, int n)
 {
-    double e = a[0];
-    for (int i=1; i<n; i++)        
-        e += a[i];    
-    return e;
+  double e = a[0];
+  for (int i=1; i<n; i++)    
+    e += a[i];  
+  return e;
 }
 
 double CPOD::podArrayMin(double *a, int n)
 {
-    double b = a[0];
-    for (int i=1; i<n; i++)
-        if (a[i]<b)
-            b = a[i];    
-    return b;
+  double b = a[0];
+  for (int i=1; i<n; i++)
+    if (a[i]<b)
+      b = a[i];  
+  return b;
 }
 
 double CPOD::podArrayMax(double *a, int n)
 {
-    double b = a[0];
-    for (int i=1; i<n; i++)
-        if (a[i]>b)
-            b = a[i];    
-    return b;
+  double b = a[0];
+  for (int i=1; i<n; i++)
+    if (a[i]>b)
+      b = a[i];  
+  return b;
 }
 
 int CPOD::podArrayMin(int *a, int n)
 {
-    int b = a[0];
-    for (int i=1; i<n; i++)
-        if (a[i]<b)
-            b = a[i];    
-    return b;
+  int b = a[0];
+  for (int i=1; i<n; i++)
+    if (a[i]<b)
+      b = a[i];  
+  return b;
 }
 
 int CPOD::podArrayMax(int *a, int n)
 {
-    int b = a[0];
-    for (int i=1; i<n; i++)
-        if (a[i]>b)
-            b = a[i];    
-    return b;
+  int b = a[0];
+  for (int i=1; i<n; i++)
+    if (a[i]>b)
+      b = a[i];  
+  return b;
 }
 
 void CPOD::podKron(double *C, double *A, double *B, double alpha, int M1, int M2)
-{            
-    int M = M1*M2;        
-    for (int idx=0; idx<M; idx++)     
-    {
-        int ib = idx%M2;
-        int ia = (idx-ib)/M2;        
-        C[idx] += alpha*A[ia]*B[ib];        
-    }
+{      
+  int M = M1*M2;    
+  for (int idx=0; idx<M; idx++)   
+  {
+    int ib = idx%M2;
+    int ia = (idx-ib)/M2;    
+    C[idx] += alpha*A[ia]*B[ib];    
+  }
 }
 
 void CPOD::podCumsum(int* output, int* input, int length) 
@@ -179,1195 +180,1225 @@ void CPOD::podCumsum(int* output, int* input, int length)
 
 double CPOD::podArrayNorm(double *a, int n)
 {
-    double e = a[0]*a[0];
-    for (int i=1; i<n; i++)        
-        e += a[i]*a[i];    
-    return sqrt(e);
+  double e = a[0]*a[0];
+  for (int i=1; i<n; i++)    
+    e += a[i]*a[i];  
+  return sqrt(e);
 }
 
 double CPOD::podArrayErrorNorm(double *a, double *b, int n)
 {
-    double e = (a[0]-b[0])*(a[0]-b[0]);
-    for (int i=1; i<n; i++)        
-        e += (a[i]-b[i])*(a[i]-b[i]);    
-    return sqrt(e);
+  double e = (a[0]-b[0])*(a[0]-b[0]);
+  for (int i=1; i<n; i++)    
+    e += (a[i]-b[i])*(a[i]-b[i]);  
+  return sqrt(e);
 }
 
 void CPOD::podArraySetValue(double *y, double a, int n)
-{    
-    for (int i=0; i<n; i++) 
-        y[i] = a;        
+{  
+  for (int i=0; i<n; i++) 
+    y[i] = a;    
 }
 
 void CPOD::podArrayCopy(double *y, double *x, int n)
-{    
-    for (int i=0; i<n; i++) 
-        y[i] = x[i];        
+{  
+  for (int i=0; i<n; i++) 
+    y[i] = x[i];    
 }
 
 void CPOD::rotation_matrix(double *Rmat, double alpha, double beta, double gamma)
-{    
-    double ca = cos(alpha);
-    double cb = cos(beta);
-    double cg = cos(gamma);
-    double sa = sin(alpha);
-    double sb = sin(beta);
-    double sg = sin(gamma);
+{  
+  double ca = cos(alpha);
+  double cb = cos(beta);
+  double cg = cos(gamma);
+  double sa = sin(alpha);
+  double sb = sin(beta);
+  double sg = sin(gamma);
 
-    Rmat[0] = ca*cg*cb - sa*sg;
-    Rmat[3] = -ca*cb*sg - sa*cg;
-    Rmat[6] = ca*sb;
-    
-    Rmat[1] = sa*cg*cb + ca*sg;
-    Rmat[4] = -sa*cb*sg + ca*cg;
-    Rmat[7] = sa*sb;
-    
-    Rmat[2] = -sb*cg;
-    Rmat[5] = sb*sg;
-    Rmat[8] = cb;    
+  Rmat[0] = ca*cg*cb - sa*sg;
+  Rmat[3] = -ca*cb*sg - sa*cg;
+  Rmat[6] = ca*sb;
+  
+  Rmat[1] = sa*cg*cb + ca*sg;
+  Rmat[4] = -sa*cb*sg + ca*cg;
+  Rmat[7] = sa*sb;
+  
+  Rmat[2] = -sb*cg;
+  Rmat[5] = sb*sg;
+  Rmat[8] = cb;  
 }
 
 void CPOD::matrix33_multiplication(double *xrot, double *Rmat, double *x, int natom)
 {
-    double x1, x2, x3;
-    for (int i=0; i < natom; i++) {
-        x1 = x[0 + 3*i];
-        x2 = x[1 + 3*i];
-        x3 = x[2 + 3*i];
-        xrot[0 + 3*i] = Rmat[0]*x1 + Rmat[3]*x2 + Rmat[6]*x3;
-        xrot[1 + 3*i] = Rmat[1]*x1 + Rmat[4]*x2 + Rmat[7]*x3;
-        xrot[2 + 3*i] = Rmat[2]*x1 + Rmat[5]*x2 + Rmat[8]*x3;
-    }
+  double x1, x2, x3;
+  for (int i=0; i < natom; i++) {
+    x1 = x[0 + 3*i];
+    x2 = x[1 + 3*i];
+    x3 = x[2 + 3*i];
+    xrot[0 + 3*i] = Rmat[0]*x1 + Rmat[3]*x2 + Rmat[6]*x3;
+    xrot[1 + 3*i] = Rmat[1]*x1 + Rmat[4]*x2 + Rmat[7]*x3;
+    xrot[2 + 3*i] = Rmat[2]*x1 + Rmat[5]*x2 + Rmat[8]*x3;
+  }
 }
 
 void CPOD::matrix33_inverse(double *invA, double *A1, double *A2, double *A3)
-{                 
-    double a11 = A1[0];
-    double a21 = A1[1];
-    double a31 = A1[2];
-    double a12 = A2[0];
-    double a22 = A2[1];
-    double a32 = A2[2];
-    double a13 = A3[0];
-    double a23 = A3[1];
-    double a33 = A3[2];        
-    double detA = (a11*a22*a33 - a11*a23*a32 - a12*a21*a33 + a12*a23*a31 + a13*a21*a32 - a13*a22*a31);
+{         
+  double a11 = A1[0];
+  double a21 = A1[1];
+  double a31 = A1[2];
+  double a12 = A2[0];
+  double a22 = A2[1];
+  double a32 = A2[2];
+  double a13 = A3[0];
+  double a23 = A3[1];
+  double a33 = A3[2];    
+  double detA = (a11*a22*a33 - a11*a23*a32 - a12*a21*a33 + a12*a23*a31 + a13*a21*a32 - a13*a22*a31);
 
-    invA[0] = (a22*a33 - a23*a32)/detA;
-    invA[1] = (a23*a31 - a21*a33)/detA;
-    invA[2] = (a21*a32 - a22*a31)/detA;
-    invA[3] = (a13*a32 - a12*a33)/detA;
-    invA[4] = (a11*a33 - a13*a31)/detA;
-    invA[5] = (a12*a31 - a11*a32)/detA;
-    invA[6] = (a12*a23 - a13*a22)/detA;
-    invA[7] = (a13*a21 - a11*a23)/detA;
-    invA[8] = (a11*a22 - a12*a21)/detA;            
+  invA[0] = (a22*a33 - a23*a32)/detA;
+  invA[1] = (a23*a31 - a21*a33)/detA;
+  invA[2] = (a21*a32 - a22*a31)/detA;
+  invA[3] = (a13*a32 - a12*a33)/detA;
+  invA[4] = (a11*a33 - a13*a31)/detA;
+  invA[5] = (a12*a31 - a11*a32)/detA;
+  invA[6] = (a12*a23 - a13*a22)/detA;
+  invA[7] = (a13*a21 - a11*a23)/detA;
+  invA[8] = (a11*a22 - a12*a21)/detA;      
 }
 
 void CPOD::triclinic_lattice_conversion(double *a, double *b, double *c, double *A, double *B, double *C)
 {
-    double Anorm = sqrt(A[0]*A[0] + A[1]*A[1] + A[2]*A[2]);
-    double Bnorm = sqrt(B[0]*B[0] + B[1]*B[1] + B[2]*B[2]);
-    double Cnorm = sqrt(C[0]*C[0] + C[1]*C[1] + C[2]*C[2]);
-    
-    double Ahat[3];
-    Ahat[0] = A[0]/Anorm; Ahat[1] = A[1]/Anorm; Ahat[2] = A[2]/Anorm;
+  double Anorm = sqrt(A[0]*A[0] + A[1]*A[1] + A[2]*A[2]);
+  double Bnorm = sqrt(B[0]*B[0] + B[1]*B[1] + B[2]*B[2]);
+  double Cnorm = sqrt(C[0]*C[0] + C[1]*C[1] + C[2]*C[2]);
+  
+  double Ahat[3];
+  Ahat[0] = A[0]/Anorm; Ahat[1] = A[1]/Anorm; Ahat[2] = A[2]/Anorm;
  
-    double ax = Anorm;
-    double bx = B[0]*Ahat[0] + B[1]*Ahat[1] + B[2]*Ahat[2]; //dot(B,Ahat);
-    double by = sqrt(Bnorm*Bnorm - bx*bx); //sqrt(Bnorm^2 - bx^2);// #norm(cross(Ahat,B));
-    double cx = C[0]*Ahat[0] + C[1]*Ahat[1] + C[2]*Ahat[2]; // dot(C,Ahat);
-    double cy = (B[0]*C[0] + B[1]*C[1] + B[2]*C[2] - bx*cx)/by; // (dot(B, C) - bx*cx)/by;
-    double cz = sqrt(Cnorm*Cnorm - cx*cx - cy*cy); // sqrt(Cnorm^2 - cx^2 - cy^2);    
-    
-    a[0] = ax; a[1] = 0.0; a[2] = 0.0;
-    b[0] = bx; b[1] = by;  b[2] = 0.0;
-    c[0] = cx; c[1] = cy;  c[2] = cz;
+  double ax = Anorm;
+  double bx = B[0]*Ahat[0] + B[1]*Ahat[1] + B[2]*Ahat[2]; //dot(B,Ahat);
+  double by = sqrt(Bnorm*Bnorm - bx*bx); //sqrt(Bnorm^2 - bx^2);// #norm(cross(Ahat,B));
+  double cx = C[0]*Ahat[0] + C[1]*Ahat[1] + C[2]*Ahat[2]; // dot(C,Ahat);
+  double cy = (B[0]*C[0] + B[1]*C[1] + B[2]*C[2] - bx*cx)/by; // (dot(B, C) - bx*cx)/by;
+  double cz = sqrt(Cnorm*Cnorm - cx*cx - cy*cy); // sqrt(Cnorm^2 - cx^2 - cy^2);  
+  
+  a[0] = ax; a[1] = 0.0; a[2] = 0.0;
+  b[0] = bx; b[1] = by;  b[2] = 0.0;
+  c[0] = cx; c[1] = cy;  c[2] = cz;
 }
 
 /**************************************************************************************************************/
 
 void podsnapshots(double *rbf, double *xij, double *besselparams, double rin, double rcut, 
-        int besseldegree, int inversedegree, int nbesselpars, int N)
+    int besseldegree, int inversedegree, int nbesselpars, int N)
 {
-    double rmax = rcut-rin;
-    for (int n=0; n<N; n++) {            
-        double dij = xij[n];    
+  double rmax = rcut-rin;
+  for (int n=0; n<N; n++) {      
+    double dij = xij[n];  
 
-        double r = dij - rin;        
-        double y = r/rmax;            
-        double y2 = y*y;
-        double y3 = 1.0 - y2*y;
-        double y4 = y3*y3 + 1e-6;
-        double y5 = pow(y4, 0.5);
-        double y6 = exp(-1.0/y5);
-        double fcut = y6/exp(-1.0);
-        
-        for (int j=0; j<nbesselpars; j++) {            
-            double alpha = besselparams[j];    
-            if (fabs(alpha) <= 1.0e-6) alpha = 1e-3;                        
-            double x =  (1.0 - exp(-alpha*r/rmax))/(1.0-exp(-alpha));
-            
-            for (int i=0; i<besseldegree; i++) {
-                double a = (i+1)*M_PI;
-                double b = (sqrt(2.0/(rmax))/(i+1));
-                int nij = n + N*i + N*besseldegree*j;            
-                rbf[nij] = b*fcut*sin(a*x)/r;
-            }
-        }
-
-        for (int i=0; i<inversedegree; i++) {
-            int p = besseldegree*nbesselpars + i;
-            int nij = n + N*p;     
-            double a = pow(dij, (double) (i+1.0));
-            rbf[nij] = fcut/a;
-        }        
+    double r = dij - rin;    
+    double y = r/rmax;      
+    double y2 = y*y;
+    double y3 = 1.0 - y2*y;
+    double y4 = y3*y3 + 1e-6;
+    double y5 = pow(y4, 0.5);
+    double y6 = exp(-1.0/y5);
+    double fcut = y6/exp(-1.0);
+    
+    for (int j=0; j<nbesselpars; j++) {      
+      double alpha = besselparams[j];  
+      if (fabs(alpha) <= 1.0e-6) alpha = 1e-3;            
+      double x =  (1.0 - exp(-alpha*r/rmax))/(1.0-exp(-alpha));
+      
+      for (int i=0; i<besseldegree; i++) {
+        double a = (i+1)*M_PI;
+        double b = (sqrt(2.0/(rmax))/(i+1));
+        int nij = n + N*i + N*besseldegree*j;      
+        rbf[nij] = b*fcut*sin(a*x)/r;
+      }
     }
+
+    for (int i=0; i<inversedegree; i++) {
+      int p = besseldegree*nbesselpars + i;
+      int nij = n + N*p;   
+      double a = pow(dij, (double) (i+1.0));
+      rbf[nij] = fcut/a;
+    }    
+  }
 }
 
 void podeigenvaluedecomposition(double *Phi, double *Lambda, double *besselparams, double rin, double rcut, 
-        int besseldegree, int inversedegree, int nbesselpars, int N)
+    int besseldegree, int inversedegree, int nbesselpars, int N)
 {
-    int ns = besseldegree*nbesselpars + inversedegree;
+  int ns = besseldegree*nbesselpars + inversedegree;
+  
+  double *xij = (double *) malloc(N*sizeof(double));
+  double *S = (double *) malloc(N*ns*sizeof(double));
+  double *Q = (double *) malloc(N*ns*sizeof(double));
+  double *A = (double *) malloc(ns*ns*sizeof(double));
+  double *b = (double *) malloc(ns*sizeof(double));
+  
+  for (int i=0; i<N; i++)
+    xij[i] = (rin+1e-6) + (rcut-rin-1e-6)*(i*1.0/(N-1));    
+  
+  podsnapshots(S, xij, besselparams, rin, rcut, besseldegree, inversedegree, nbesselpars, N);
     
-    double *xij = (double *) malloc(N*sizeof(double));
-    double *S = (double *) malloc(N*ns*sizeof(double));
-    double *Q = (double *) malloc(N*ns*sizeof(double));
-    double *A = (double *) malloc(ns*ns*sizeof(double));
-    double *b = (double *) malloc(ns*sizeof(double));
+  char chn = 'N';
+  char cht = 'T';
+  char chv = 'V';
+  char chu = 'U';
+  double alpha = 1.0, beta = 0.0;  
+  DGEMM(&cht, &chn, &ns, &ns, &N, &alpha, S, &N, S, &N, &beta, A, &ns);  
     
-    for (int i=0; i<N; i++)
-        xij[i] = (rin+1e-6) + (rcut-rin-1e-6)*(i*1.0/(N-1));        
-    
-    podsnapshots(S, xij, besselparams, rin, rcut, besseldegree, inversedegree, nbesselpars, N);
-        
-    char chn = 'N';
-    char cht = 'T';
-    char chv = 'V';
-    char chu = 'U';
-    double alpha = 1.0, beta = 0.0;    
-    DGEMM(&cht, &chn, &ns, &ns, &N, &alpha, S, &N, S, &N, &beta, A, &ns);    
-        
-    for (int i=0; i<ns*ns; i++)
-        A[i] = A[i]*(1.0/N);        
-    
-    // Declaring Function Input for DSYEV
-//     char jobz = 'V';    // 'V':  Compute eigenvalues and eigenvectors.
-//     char uplo = 'U';    // 'U':  Upper triangle of A is stored.
-    int lwork = ns * ns;  // The length of the array work, lwork >= max(1,3*N-1).
-    int info = 1;       // = 0:  successful exit
-    double work[ns*ns];         
-    DSYEV(&chv, &chu, &ns, A, &ns, b, work, &lwork, &info);
-    
-    // order eigenvalues and eigenvectors from largest to smallest
-    for (int j=0; j<ns; j++)
-        for (int i=0; i<ns; i++)        
-            Phi[i + ns*(ns-j-1)] = A[i + ns*j];        
+  for (int i=0; i<ns*ns; i++)
+    A[i] = A[i]*(1.0/N);    
+  
+  // Declaring Function Input for DSYEV
+//   char jobz = 'V';  // 'V':  Compute eigenvalues and eigenvectors.
+//   char uplo = 'U';  // 'U':  Upper triangle of A is stored.
+  int lwork = ns * ns;  // The length of the array work, lwork >= max(1,3*N-1).
+  int info = 1;     // = 0:  successful exit
+  double work[ns*ns];     
+  DSYEV(&chv, &chu, &ns, A, &ns, b, work, &lwork, &info);
+  
+  // order eigenvalues and eigenvectors from largest to smallest
+  for (int j=0; j<ns; j++)
+    for (int i=0; i<ns; i++)    
+      Phi[i + ns*(ns-j-1)] = A[i + ns*j];    
 
-    for (int i=0; i<ns; i++)        
-        Lambda[(ns-i-1)] = b[i];        
-            
-    DGEMM(&chn, &chn, &N, &ns, &ns, &alpha, S, &N, Phi, &ns, &beta, Q, &N);        
-    for (int i=0; i<(N-1); i++)
-        xij[i] = xij[i+1] - xij[i];
-    double area;
-    for (int m=0; m<ns; m++) {
-        area = 0.0;
-        for (int i=0; i<(N-1); i++)            
-            area += 0.5*xij[i]*(Q[i + N*m]*Q[i + N*m] + Q[i+1 + N*m]*Q[i+1 + N*m]);
-        for (int i=0; i<ns; i++)            
-            Phi[i + ns*m] = Phi[i + ns*m]/sqrt(area);
-    }            
-        
-    free(xij); free(S); free(A); free(b); free(Q);
+  for (int i=0; i<ns; i++)    
+    Lambda[(ns-i-1)] = b[i];    
+      
+  DGEMM(&chn, &chn, &N, &ns, &ns, &alpha, S, &N, Phi, &ns, &beta, Q, &N);    
+  for (int i=0; i<(N-1); i++)
+    xij[i] = xij[i+1] - xij[i];
+  double area;
+  for (int m=0; m<ns; m++) {
+    area = 0.0;
+    for (int i=0; i<(N-1); i++)      
+      area += 0.5*xij[i]*(Q[i + N*m]*Q[i + N*m] + Q[i+1 + N*m]*Q[i+1 + N*m]);
+    for (int i=0; i<ns; i++)      
+      Phi[i + ns*m] = Phi[i + ns*m]/sqrt(area);
+  }      
+    
+  free(xij); free(S); free(A); free(b); free(Q);
 }
 
 
 void CPOD::read_pod(std::string pod_file)
 {
-    pod.nbesselpars = 3;
-    pod.besselparams = (double *) malloc(3*sizeof(double));
-    pod.pbc = (int *) malloc(3*sizeof(int));
+  pod.nbesselpars = 3;
+  pod.besselparams = (double *) malloc(3*sizeof(double));
+  pod.pbc = (int *) malloc(3*sizeof(int));
+  
+  std::ifstream file_in(pod_file);
+  if (!file_in) {error->all(FLERR,"Error: POD input file is not found");}
     
-    std::ifstream file_in(pod_file);
-    if (!file_in) {error->all(FLERR,"Error: POD input file is not found");}
+  std::string line;    
+  while (std::getline(file_in, line)) // Read next line to `line`, stop if no more lines
+  {                      
+    if (line != "") {
+      std::string s;
+      double d;
+      
+      std::istringstream ss_line(line);                  
+      ss_line >> s;
+      if (s == "species") {
+        std::string element;
+        while(ss_line >> element){                    
+          pod.species.push_back(element);          
+          pod.nelements += 1;
+        }            
+      }
+      
+      if (s == "pbc") {
+        int i, j = 0;        
+        while(ss_line >> i) {                    
+          pod.pbc[j++] = i;          
+        }            
+      }
+      
+      if ((s != "#") && (s != "species") && (s != "pbc")) {
+        ss_line >> d;
         
-    std::string line;        
-    while (std::getline(file_in, line)) // Read next line to `line`, stop if no more lines.
-    {                                            
-        if (line != "") {
-            std::string s;
-            double d;
-            
-            std::istringstream ss_line(line);                                    
-            ss_line >> s;
-            if (s == "species") {
-                std::string element;
-                while(ss_line >> element){                                        
-                    pod.species.push_back(element);                    
-                    pod.nelements += 1;
-                }                        
-            }
-            
-            if (s == "pbc") {
-                int i, j = 0;                
-                while(ss_line >> i) {                                        
-                    pod.pbc[j++] = i;                    
-                }                        
-            }
-            
-            if ((s != "#") && (s != "species") && (s != "pbc")) {
-                ss_line >> d;
-                
-                if (s == "rin") pod.rin = d;
-                if (s == "rcut") pod.rcut = d;
-                if (s == "bessel_scaling_parameter1") pod.besselparams[0] = d;
-                if (s == "bessel_scaling_parameter2") pod.besselparams[1] = d;
-                if (s == "bessel_scaling_parameter3") pod.besselparams[2] = d;                
-                if (s == "bessel_polynomial_degree") pod.besseldegree = (int) d;
-                if (s == "inverse_polynomial_degree") pod.inversedegree = (int) d;
-                if (s == "onebody") pod.onebody = (int) d;
-                if (s == "twobody_bessel_polynomial_degree") pod.twobody[0] = (int) d;
-                if (s == "twobody_inverse_polynomial_degree") pod.twobody[1] = (int) d;
-                if (s == "twobody_number_radial_basis_functions") pod.twobody[2] = (int) d;
-                if (s == "threebody_bessel_polynomial_degree") pod.threebody[0] = (int) d;
-                if (s == "threebody_inverse_polynomial_degree") pod.threebody[1] = (int) d;
-                if (s == "threebody_number_radial_basis_functions") pod.threebody[2] = (int) d;
-                if (s == "threebody_number_angular_basis_functions") pod.threebody[3] = (int) (d-1);
-                if (s == "fourbody_bessel_polynomial_degree") pod.fourbody[0] = (int) d;
-                if (s == "fourbody_inverse_polynomial_degree") pod.fourbody[1] = (int) d;
-                if (s == "fourbody_number_radial_basis_functions") pod.fourbody[2] = (int) d;
-                if (s == "fourbody_snap_twojmax") pod.snaptwojmax = (int) d;
-                if (s == "fourbody_snap_chemflag") pod.snapchemflag = (int) d;
-                if (s == "fourbody_snap_rfac0") pod.snaprfac0 = d;
-                if (s == "fourbody_snap_neighbor_weight1") pod.snapelementweight[0] = d;
-                if (s == "fourbody_snap_neighbor_weight2") pod.snapelementweight[1] = d;
-                if (s == "fourbody_snap_neighbor_weight3") pod.snapelementweight[2] = d;
-                if (s == "fourbody_snap_neighbor_weight4") pod.snapelementweight[3] = d;
-                if (s == "fourbody_snap_neighbor_weight5") pod.snapelementweight[4] = d;
-                //if (s == "fourbody_number_spherical_harmonic_basis_functions") pod.fourbody[3] = (int) d;
-                if (s == "quadratic22_number_twobody_basis_functions") pod.quadratic22[0] = (int) d;
-                if (s == "quadratic22_number_twobody_basis_functions") pod.quadratic22[1] = (int) d;
-                if (s == "quadratic23_number_twobody_basis_functions") pod.quadratic23[0] = (int) d;
-                if (s == "quadratic23_number_threebody_basis_functions") pod.quadratic23[1] = (int) d;
-                if (s == "quadratic24_number_twobody_basis_functions") pod.quadratic24[0] = (int) d;
-                if (s == "quadratic24_number_fourbody_basis_functions") pod.quadratic24[1] = (int) d;
-                if (s == "quadratic33_number_threebody_basis_functions") pod.quadratic33[0] = (int) d;
-                if (s == "quadratic33_number_threebody_basis_functions") pod.quadratic33[1] = (int) d;
-                if (s == "quadratic34_number_threebody_basis_functions") pod.quadratic34[0] = (int) d;
-                if (s == "quadratic34_number_fourbody_basis_functions") pod.quadratic34[1] = (int) d;
-                if (s == "quadratic44_number_fourbody_basis_functions") pod.quadratic44[0] = (int) d;
-                if (s == "quadratic44_number_fourbody_basis_functions") pod.quadratic44[1] = (int) d;     
-                if (s == "cubic234_number_twobody_basis_functions") pod.cubic234[0] = (int) d;
-                if (s == "cubic234_number_threebody_basis_functions") pod.cubic234[1] = (int) d;
-                if (s == "cubic234_number_fourbody_basis_functions") pod.cubic234[2] = (int) d;
-                if (s == "cubic333_number_threebody_basis_functions") pod.cubic333[0] = (int) d;
-                if (s == "cubic444_number_fourbody_basis_functions") pod.cubic444[0] = (int) d;
-            }
-        }        
-    }          
-    file_in.close();
-        
-    pod.twobody[0] = pod.besseldegree;
-    pod.twobody[1] = pod.inversedegree;
-    pod.threebody[0] = pod.besseldegree;
-    pod.threebody[1] = pod.inversedegree;
-    
-    // number of snapshots
-    pod.ns2 = pod.nbesselpars*pod.twobody[0] + pod.twobody[1];
-    pod.ns3 = pod.nbesselpars*pod.threebody[0] + pod.threebody[1];
-    pod.ns4 = pod.nbesselpars*pod.fourbody[0] + pod.fourbody[1];
-    
-    for (int i = 0; i < pod.nbesselpars; i++)
-        if (fabs(pod.besselparams[i]) < 1e-3) pod.besselparams[i] = 1e-3;
-            
-    // allocate memory for eigenvectors and eigenvalues
-    pod.Phi2 = (double *) malloc(pod.ns2*pod.ns2*sizeof(double));
-    pod.Lambda2 = (double *) malloc(pod.ns2*sizeof(double));
-    pod.Phi3 = (double *) malloc(pod.ns3*pod.ns3*sizeof(double));
-    pod.Lambda3 = (double *) malloc(pod.ns3*sizeof(double));
-    pod.Phi4 = (double *) malloc(pod.ns4*pod.ns4*sizeof(double));
-    pod.Lambda4 = (double *) malloc(pod.ns4*sizeof(double));    
-    
-    if (pod.ns2>0) {
-        podeigenvaluedecomposition(pod.Phi2, pod.Lambda2, pod.besselparams, pod.rin, pod.rcut, 
-            pod.twobody[0], pod.twobody[1], pod.nbesselpars, 2000);                
-            
-//         /* Print eigenvalues */
-//         print_matrix( "Eigenvalues for two-body potential:", 1, pod.ns2, pod.Lambda2, 1 );
-// 
-//         /* Print eigenvectors */
-//         print_matrix( "Eigenvectors for two-body potential:", pod.ns2, pod.ns2, pod.Phi2, pod.ns2);        
-    }
-    if (pod.ns3>0) {
-        podeigenvaluedecomposition(pod.Phi3, pod.Lambda3, pod.besselparams, pod.rin, pod.rcut, 
-            pod.threebody[0], pod.threebody[1], pod.nbesselpars, 2000);        
-    }
-    if (pod.ns4>0) {
-        podeigenvaluedecomposition(pod.Phi4, pod.Lambda4, pod.besselparams, pod.rin, pod.rcut, 
-            pod.fourbody[0], pod.fourbody[1], pod.nbesselpars, 2000);        
-    }
-    
-    // number of chemical combinations
-    pod.nc2 = pod.nelements*(pod.nelements+1)/2;
-    pod.nc3 = pod.nelements*pod.nelements*(pod.nelements+1)/2;            
-    pod.nc4 = pod.snapchemflag ? pod.nelements*pod.nelements*pod.nelements*pod.nelements : pod.nelements;
-            
-    // number of basis functions and descriptors for one-body potential
-    if (pod.onebody==1) {
-        pod.nbf1 = 1;
-        pod.nd1 = pod.nelements;
-    }
-    else {
-        pod.nbf1 = 0;
-        pod.nd1 = 0;        
+        if (s == "rin") pod.rin = d;
+        if (s == "rcut") pod.rcut = d;
+        if (s == "bessel_scaling_parameter1") pod.besselparams[0] = d;
+        if (s == "bessel_scaling_parameter2") pod.besselparams[1] = d;
+        if (s == "bessel_scaling_parameter3") pod.besselparams[2] = d;        
+        if (s == "bessel_polynomial_degree") pod.besseldegree = (int) d;
+        if (s == "inverse_polynomial_degree") pod.inversedegree = (int) d;
+        if (s == "onebody") pod.onebody = (int) d;
+        if (s == "twobody_bessel_polynomial_degree") pod.twobody[0] = (int) d;
+        if (s == "twobody_inverse_polynomial_degree") pod.twobody[1] = (int) d;
+        if (s == "twobody_number_radial_basis_functions") pod.twobody[2] = (int) d;
+        if (s == "threebody_bessel_polynomial_degree") pod.threebody[0] = (int) d;
+        if (s == "threebody_inverse_polynomial_degree") pod.threebody[1] = (int) d;
+        if (s == "threebody_number_radial_basis_functions") pod.threebody[2] = (int) d;
+        if (s == "threebody_number_angular_basis_functions") pod.threebody[3] = (int) (d-1);
+        if (s == "fourbody_bessel_polynomial_degree") pod.fourbody[0] = (int) d;
+        if (s == "fourbody_inverse_polynomial_degree") pod.fourbody[1] = (int) d;
+        if (s == "fourbody_number_radial_basis_functions") pod.fourbody[2] = (int) d;
+        if (s == "fourbody_snap_twojmax") pod.snaptwojmax = (int) d;
+        if (s == "fourbody_snap_chemflag") pod.snapchemflag = (int) d;
+        if (s == "fourbody_snap_rfac0") pod.snaprfac0 = d;
+        if (s == "fourbody_snap_neighbor_weight1") pod.snapelementweight[0] = d;
+        if (s == "fourbody_snap_neighbor_weight2") pod.snapelementweight[1] = d;
+        if (s == "fourbody_snap_neighbor_weight3") pod.snapelementweight[2] = d;
+        if (s == "fourbody_snap_neighbor_weight4") pod.snapelementweight[3] = d;
+        if (s == "fourbody_snap_neighbor_weight5") pod.snapelementweight[4] = d;
+        //if (s == "fourbody_number_spherical_harmonic_basis_functions") pod.fourbody[3] = (int) d;
+        if (s == "quadratic22_number_twobody_basis_functions") pod.quadratic22[0] = (int) d;
+        if (s == "quadratic22_number_twobody_basis_functions") pod.quadratic22[1] = (int) d;
+        if (s == "quadratic23_number_twobody_basis_functions") pod.quadratic23[0] = (int) d;
+        if (s == "quadratic23_number_threebody_basis_functions") pod.quadratic23[1] = (int) d;
+        if (s == "quadratic24_number_twobody_basis_functions") pod.quadratic24[0] = (int) d;
+        if (s == "quadratic24_number_fourbody_basis_functions") pod.quadratic24[1] = (int) d;
+        if (s == "quadratic33_number_threebody_basis_functions") pod.quadratic33[0] = (int) d;
+        if (s == "quadratic33_number_threebody_basis_functions") pod.quadratic33[1] = (int) d;
+        if (s == "quadratic34_number_threebody_basis_functions") pod.quadratic34[0] = (int) d;
+        if (s == "quadratic34_number_fourbody_basis_functions") pod.quadratic34[1] = (int) d;
+        if (s == "quadratic44_number_fourbody_basis_functions") pod.quadratic44[0] = (int) d;
+        if (s == "quadratic44_number_fourbody_basis_functions") pod.quadratic44[1] = (int) d;   
+        if (s == "cubic234_number_twobody_basis_functions") pod.cubic234[0] = (int) d;
+        if (s == "cubic234_number_threebody_basis_functions") pod.cubic234[1] = (int) d;
+        if (s == "cubic234_number_fourbody_basis_functions") pod.cubic234[2] = (int) d;
+        if (s == "cubic333_number_threebody_basis_functions") pod.cubic333[0] = (int) d;
+        if (s == "cubic444_number_fourbody_basis_functions") pod.cubic444[0] = (int) d;
+      }
     }    
+  }      
+  file_in.close();
     
-    // number of basis functions and descriptors for two-body potential
-    pod.nbf2 = pod.twobody[2];
-    pod.nd2 = pod.nbf2*pod.nc2;
-    
-    // number of basis functions and descriptors for three-body potential
-    pod.nrbf3 = pod.threebody[2];
-    pod.nabf3 = pod.threebody[3];
-    pod.nbf3 = pod.nrbf3*(1 + pod.nabf3);
-    pod.nd3 = pod.nbf3*pod.nc3;
+  pod.twobody[0] = pod.besseldegree;
+  pod.twobody[1] = pod.inversedegree;
+  pod.threebody[0] = pod.besseldegree;
+  pod.threebody[1] = pod.inversedegree;
+  
+  // number of snapshots
 
-    // number of basis functions and descriptors for four-body potential 
-    int twojmax = pod.snaptwojmax;    
-    int idxb_count = 0;    
-    if (twojmax > 0) {
-        for(int j1 = 0; j1 <= twojmax; j1++)
-            for(int j2 = 0; j2 <= j1; j2++)
-                for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2)
-                    if (j >= j1) idxb_count++;
-    }
-    pod.nbf4 = idxb_count;
-    pod.nd4 = pod.nbf4*pod.nc4;
-        
-    pod.quadratic22[0] = PODMIN(pod.quadratic22[0], pod.nbf2);
-    pod.quadratic22[1] = PODMIN(pod.quadratic22[1], pod.nbf2);
-    pod.quadratic23[0] = PODMIN(pod.quadratic23[0], pod.nbf2);
-    pod.quadratic23[1] = PODMIN(pod.quadratic23[1], pod.nbf3);
-    pod.quadratic24[0] = PODMIN(pod.quadratic24[0], pod.nbf2);
-    pod.quadratic24[1] = PODMIN(pod.quadratic24[1], pod.nbf4);
-    pod.quadratic33[0] = PODMIN(pod.quadratic33[0], pod.nbf3);
-    pod.quadratic33[1] = PODMIN(pod.quadratic33[1], pod.nbf3);
-    pod.quadratic34[0] = PODMIN(pod.quadratic34[0], pod.nbf3);
-    pod.quadratic34[1] = PODMIN(pod.quadratic34[1], pod.nbf4);
-    pod.quadratic44[0] = PODMIN(pod.quadratic44[0], pod.nbf4);
-    pod.quadratic44[1] = PODMIN(pod.quadratic44[1], pod.nbf4);
+  pod.ns2 = pod.nbesselpars*pod.twobody[0] + pod.twobody[1];
+  pod.ns3 = pod.nbesselpars*pod.threebody[0] + pod.threebody[1];
+  pod.ns4 = pod.nbesselpars*pod.fourbody[0] + pod.fourbody[1];
+  
+  for (int i = 0; i < pod.nbesselpars; i++)
+    if (fabs(pod.besselparams[i]) < 1e-3) pod.besselparams[i] = 1e-3;
+      
+  // allocate memory for eigenvectors and eigenvalues
+
+  pod.Phi2 = (double *) malloc(pod.ns2*pod.ns2*sizeof(double));
+  pod.Lambda2 = (double *) malloc(pod.ns2*sizeof(double));
+  pod.Phi3 = (double *) malloc(pod.ns3*pod.ns3*sizeof(double));
+  pod.Lambda3 = (double *) malloc(pod.ns3*sizeof(double));
+  pod.Phi4 = (double *) malloc(pod.ns4*pod.ns4*sizeof(double));
+  pod.Lambda4 = (double *) malloc(pod.ns4*sizeof(double));  
+  
+  if (pod.ns2>0) {
+    podeigenvaluedecomposition(pod.Phi2, pod.Lambda2, pod.besselparams, pod.rin, pod.rcut, 
+      pod.twobody[0], pod.twobody[1], pod.nbesselpars, 2000);        
+      
+//     /* Print eigenvalues */
+//     print_matrix( "Eigenvalues for two-body potential:", 1, pod.ns2, pod.Lambda2, 1 );
+// 
+//     /* Print eigenvectors */
+//     print_matrix( "Eigenvectors for two-body potential:", pod.ns2, pod.ns2, pod.Phi2, pod.ns2);    
+  }
+  if (pod.ns3>0) {
+    podeigenvaluedecomposition(pod.Phi3, pod.Lambda3, pod.besselparams, pod.rin, pod.rcut, 
+      pod.threebody[0], pod.threebody[1], pod.nbesselpars, 2000);    
+  }
+  if (pod.ns4>0) {
+    podeigenvaluedecomposition(pod.Phi4, pod.Lambda4, pod.besselparams, pod.rin, pod.rcut, 
+      pod.fourbody[0], pod.fourbody[1], pod.nbesselpars, 2000);    
+  }
+  
+  // number of chemical combinations
+
+  pod.nc2 = pod.nelements*(pod.nelements+1)/2;
+  pod.nc3 = pod.nelements*pod.nelements*(pod.nelements+1)/2;      
+  pod.nc4 = pod.snapchemflag ? pod.nelements*pod.nelements*pod.nelements*pod.nelements : pod.nelements;
+      
+  // number of basis functions and descriptors for one-body potential
+
+  if (pod.onebody==1) {
+    pod.nbf1 = 1;
+    pod.nd1 = pod.nelements;
+  }
+  else {
+    pod.nbf1 = 0;
+    pod.nd1 = 0;    
+  }  
+  
+  // number of basis functions and descriptors for two-body potential
+
+  pod.nbf2 = pod.twobody[2];
+  pod.nd2 = pod.nbf2*pod.nc2;
+  
+  // number of basis functions and descriptors for three-body potential
+
+  pod.nrbf3 = pod.threebody[2];
+  pod.nabf3 = pod.threebody[3];
+  pod.nbf3 = pod.nrbf3*(1 + pod.nabf3);
+  pod.nd3 = pod.nbf3*pod.nc3;
+
+  // number of basis functions and descriptors for four-body potential 
+
+  int twojmax = pod.snaptwojmax;  
+  int idxb_count = 0;  
+  if (twojmax > 0) {
+    for(int j1 = 0; j1 <= twojmax; j1++)
+      for(int j2 = 0; j2 <= j1; j2++)
+        for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2)
+          if (j >= j1) idxb_count++;
+  }
+  pod.nbf4 = idxb_count;
+  pod.nd4 = pod.nbf4*pod.nc4;
     
-    pod.cubic234[0] = PODMIN(pod.cubic234[0], pod.nbf2);
-    pod.cubic234[1] = PODMIN(pod.cubic234[1], pod.nbf3);
-    pod.cubic234[2] = PODMIN(pod.cubic234[2], pod.nbf4);    
-    pod.cubic333[0] = PODMIN(pod.cubic333[0], pod.nbf3);
-    pod.cubic333[1] = PODMIN(pod.cubic333[0], pod.nbf3);
-    pod.cubic333[2] = PODMIN(pod.cubic333[0], pod.nbf3);
-    pod.cubic444[0] = PODMIN(pod.cubic444[0], pod.nbf4);
-    pod.cubic444[1] = PODMIN(pod.cubic444[0], pod.nbf4);
-    pod.cubic444[2] = PODMIN(pod.cubic444[0], pod.nbf4);
+  pod.quadratic22[0] = PODMIN(pod.quadratic22[0], pod.nbf2);
+  pod.quadratic22[1] = PODMIN(pod.quadratic22[1], pod.nbf2);
+  pod.quadratic23[0] = PODMIN(pod.quadratic23[0], pod.nbf2);
+  pod.quadratic23[1] = PODMIN(pod.quadratic23[1], pod.nbf3);
+  pod.quadratic24[0] = PODMIN(pod.quadratic24[0], pod.nbf2);
+  pod.quadratic24[1] = PODMIN(pod.quadratic24[1], pod.nbf4);
+  pod.quadratic33[0] = PODMIN(pod.quadratic33[0], pod.nbf3);
+  pod.quadratic33[1] = PODMIN(pod.quadratic33[1], pod.nbf3);
+  pod.quadratic34[0] = PODMIN(pod.quadratic34[0], pod.nbf3);
+  pod.quadratic34[1] = PODMIN(pod.quadratic34[1], pod.nbf4);
+  pod.quadratic44[0] = PODMIN(pod.quadratic44[0], pod.nbf4);
+  pod.quadratic44[1] = PODMIN(pod.quadratic44[1], pod.nbf4);
+  
+  pod.cubic234[0] = PODMIN(pod.cubic234[0], pod.nbf2);
+  pod.cubic234[1] = PODMIN(pod.cubic234[1], pod.nbf3);
+  pod.cubic234[2] = PODMIN(pod.cubic234[2], pod.nbf4);  
+  pod.cubic333[0] = PODMIN(pod.cubic333[0], pod.nbf3);
+  pod.cubic333[1] = PODMIN(pod.cubic333[0], pod.nbf3);
+  pod.cubic333[2] = PODMIN(pod.cubic333[0], pod.nbf3);
+  pod.cubic444[0] = PODMIN(pod.cubic444[0], pod.nbf4);
+  pod.cubic444[1] = PODMIN(pod.cubic444[0], pod.nbf4);
+  pod.cubic444[2] = PODMIN(pod.cubic444[0], pod.nbf4);
+  
+  // number of descriptors for quadratic POD potentials    
+
+  pod.nd22 = pod.quadratic22[0]*pod.quadratic22[1]*pod.nc2*pod.nc2;
+  pod.nd23 = pod.quadratic23[0]*pod.quadratic23[1]*pod.nc2*pod.nc3;
+  pod.nd24 = pod.quadratic24[0]*pod.quadratic24[1]*pod.nc2*pod.nc4;  
+  pod.nd33 = pod.quadratic33[0]*pod.quadratic33[1]*pod.nc3*pod.nc3;
+  pod.nd34 = pod.quadratic34[0]*pod.quadratic34[1]*pod.nc3*pod.nc4;
+  pod.nd44 = pod.quadratic44[0]*pod.quadratic44[1]*pod.nc4*pod.nc4;
+  
+  int nq;
+  nq = pod.quadratic22[0]*pod.nc2; pod.nd22 = nq*(nq+1)/2;
+  nq = pod.quadratic33[0]*pod.nc3; pod.nd33 = nq*(nq+1)/2;
+  nq = pod.quadratic44[0]*pod.nc4; pod.nd44 = nq*(nq+1)/2;
+  
+  // number of descriptors for cubic POD potentials    
+
+  pod.nd234 = pod.cubic234[0]*pod.cubic234[1]*pod.cubic234[2]*pod.nc2*pod.nc3*pod.nc4;
+  nq = pod.cubic333[0]*pod.nc3; pod.nd333 = nq*(nq+1)*(nq+2)/6;  
+  nq = pod.cubic444[0]*pod.nc4; pod.nd444 = nq*(nq+1)*(nq+2)/6;  
+  
+  // total number of descriptors for all POD potentials
+
+  pod.nd = pod.nd1 + pod.nd2 + pod.nd3 + pod.nd4 + pod.nd22 + pod.nd23 + pod.nd24 + 
+       pod.nd33 + pod.nd34 + pod.nd44 + pod.nd234 + pod.nd333 + pod.nd444;       
+  pod.nd1234 = pod.nd1 + pod.nd2 + pod.nd3 + pod.nd4;
+  
+  int nelements = pod.nelements;
+  pod.elemindex = (int*) malloc (sizeof (int)*(nelements*nelements));   
     
-    // number of descriptors for quadratic POD potentials        
-    pod.nd22 = pod.quadratic22[0]*pod.quadratic22[1]*pod.nc2*pod.nc2;
-    pod.nd23 = pod.quadratic23[0]*pod.quadratic23[1]*pod.nc2*pod.nc3;
-    pod.nd24 = pod.quadratic24[0]*pod.quadratic24[1]*pod.nc2*pod.nc4;    
-    pod.nd33 = pod.quadratic33[0]*pod.quadratic33[1]*pod.nc3*pod.nc3;
-    pod.nd34 = pod.quadratic34[0]*pod.quadratic34[1]*pod.nc3*pod.nc4;
-    pod.nd44 = pod.quadratic44[0]*pod.quadratic44[1]*pod.nc4*pod.nc4;
-    
-    int nq;
-    nq = pod.quadratic22[0]*pod.nc2; pod.nd22 = nq*(nq+1)/2;
-    nq = pod.quadratic33[0]*pod.nc3; pod.nd33 = nq*(nq+1)/2;
-    nq = pod.quadratic44[0]*pod.nc4; pod.nd44 = nq*(nq+1)/2;
-    
-    // number of descriptors for cubic POD potentials        
-    pod.nd234 = pod.cubic234[0]*pod.cubic234[1]*pod.cubic234[2]*pod.nc2*pod.nc3*pod.nc4;
-    nq = pod.cubic333[0]*pod.nc3; pod.nd333 = nq*(nq+1)*(nq+2)/6;    
-    nq = pod.cubic444[0]*pod.nc4; pod.nd444 = nq*(nq+1)*(nq+2)/6;    
-    
-    // total number of descriptors for all POD potentials
-    pod.nd = pod.nd1 + pod.nd2 + pod.nd3 + pod.nd4 + pod.nd22 + pod.nd23 + pod.nd24 + 
-             pod.nd33 + pod.nd34 + pod.nd44 + pod.nd234 + pod.nd333 + pod.nd444;             
-    pod.nd1234 = pod.nd1 + pod.nd2 + pod.nd3 + pod.nd4;
-    
-    int nelements = pod.nelements;
-    pod.elemindex = (int*) malloc (sizeof (int)*(nelements*nelements));     
-        
-    int k = 1;
-    for (int i=0; i < nelements; i++) 
-        for (int j=i; j < nelements; j++) {
-            pod.elemindex[i + nelements*j] = k;
-            pod.elemindex[j + nelements*i] = k;
-            k += 1;
-        }          
-    
-    std::cout<<"**************** Begin of POD Potentials ****************"<<std::endl;
-    std::cout<<"species: ";
-    for (int i=0; i<pod.nelements; i++)
-        std::cout<<pod.species[i]<<" ";
-    std::cout<<std::endl;      
-    std::cout<<"periodic boundary conditions:  "<<pod.pbc[0]<<"  "<<pod.pbc[1]<<"  "<<pod.pbc[2]<<std::endl;
-    std::cout<<"inner cut-off radius: "<<pod.rin<<std::endl;
-    std::cout<<"outer cut-off radius: "<<pod.rcut<<std::endl;
-    std::cout<<"bessel parameters: "<<pod.besselparams[0]<<"  "<<pod.besselparams[1]<<"  "<<pod.besselparams[2]<<std::endl;
-    std::cout<<"bessel polynomial degree: "<<pod.besseldegree<<std::endl;
-    std::cout<<"inverse polynomial degree: "<<pod.inversedegree<<std::endl;
-    std::cout<<"one-body potential: "<<pod.onebody<<std::endl;
-    std::cout<<"two-body potential: "<<pod.twobody[0]<<"  "<<pod.twobody[1]<<"  "<<pod.twobody[2]<<std::endl;
-    std::cout<<"three-body potential: "<<pod.threebody[0]<<"  "<<pod.threebody[1]<<"  "<<pod.threebody[2]<<"  "<<pod.threebody[3]+1<<std::endl;
-    std::cout<<"four-body SNAP potential: "<<pod.snaptwojmax<<"  "<<pod.snapchemflag<<std::endl;
-    std::cout<<"three-body quadratic22 potential: "<<pod.quadratic22[0]<<"  "<<pod.quadratic22[1]<<std::endl;
-    std::cout<<"four-body quadratic23 potential: "<<pod.quadratic23[0]<<"  "<<pod.quadratic23[1]<<std::endl;
-    std::cout<<"five-body quadratic24 potential: "<<pod.quadratic24[0]<<"  "<<pod.quadratic24[1]<<std::endl;
-    std::cout<<"five-body quadratic33 potential: "<<pod.quadratic33[0]<<"  "<<pod.quadratic33[1]<<std::endl;
-    std::cout<<"six-body quadratic34 potential: "<<pod.quadratic34[0]<<"  "<<pod.quadratic34[1]<<std::endl;
-    std::cout<<"seven-body quadratic44 potential: "<<pod.quadratic44[0]<<"  "<<pod.quadratic44[1]<<std::endl;    
-    std::cout<<"seven-body cubic234 potential: "<<pod.cubic234[0]<<"  "<<pod.cubic234[1]<<"  "<<pod.cubic234[2]<<std::endl;
-    std::cout<<"seven-body cubic333 potential: "<<pod.cubic333[0]<<"  "<<pod.cubic333[1]<<"  "<<pod.cubic333[2]<<std::endl;    
-    std::cout<<"ten-body cubic444 potential: "<<pod.cubic444[0]<<"  "<<pod.cubic444[1]<<"  "<<pod.cubic444[2]<<std::endl;    
-    std::cout<<"number of snapshots for two-body potential: "<<pod.ns2<<std::endl;
-    std::cout<<"number of snapshots for three-body potential: "<<pod.ns3<<std::endl;
-    std::cout<<"number of snapshots for four-body potential: "<<pod.ns4<<std::endl;    
-    std::cout<<"number of basis functions for one-body potential: "<<pod.nbf1<<std::endl;
-    std::cout<<"number of basis functions for two-body potential: "<<pod.nbf2<<std::endl;
-    std::cout<<"number of basis functions for three-body potential: "<<pod.nbf3<<std::endl;
-    std::cout<<"number of basis functions for four-body potential: "<<pod.nbf4<<std::endl;
-    std::cout<<"number of descriptors for one-body potential: "<<pod.nd1<<std::endl;
-    std::cout<<"number of descriptors for two-body potential: "<<pod.nd2<<std::endl;
-    std::cout<<"number of descriptors for three-body potential: "<<pod.nd3<<std::endl;
-    std::cout<<"number of descriptors for four-body potential: "<<pod.nd4<<std::endl;
-    std::cout<<"number of descriptors for three-body quadratic22 potential: "<<pod.nd22<<std::endl;
-    std::cout<<"number of descriptors for four-body quadratic23 potential: "<<pod.nd23<<std::endl;
-    std::cout<<"number of descriptors for five-body quadratic24 potential: "<<pod.nd24<<std::endl;
-    std::cout<<"number of descriptors for five-body quadratic33 potential: "<<pod.nd33<<std::endl;
-    std::cout<<"number of descriptors for six-body quadratic34 potential: "<<pod.nd34<<std::endl;
-    std::cout<<"number of descriptors for seven-body quadratic44 potential: "<<pod.nd44<<std::endl;
-    std::cout<<"number of descriptors for seven-body cubic234 potential: "<<pod.nd333<<std::endl;
-    std::cout<<"number of descriptors for seven-body cubic333 potential: "<<pod.nd234<<std::endl;
-    std::cout<<"number of descriptors for ten-body cubic444 potential: "<<pod.nd444<<std::endl;
-    std::cout<<"total number of descriptors for all POD potentials: "<<pod.nd<<std::endl;    
-    std::cout<<"**************** End of POD Potentials ****************"<<std::endl<<std::endl;
+  int k = 1;
+  for (int i=0; i < nelements; i++) 
+    for (int j=i; j < nelements; j++) {
+      pod.elemindex[i + nelements*j] = k;
+      pod.elemindex[j + nelements*i] = k;
+      k += 1;
+    }      
+  
+  std::cout<<"**************** Begin of POD Potentials ****************"<<std::endl;
+  std::cout<<"species: ";
+  for (int i=0; i<pod.nelements; i++)
+    std::cout<<pod.species[i]<<" ";
+  std::cout<<std::endl;    
+  std::cout<<"periodic boundary conditions:  "<<pod.pbc[0]<<"  "<<pod.pbc[1]<<"  "<<pod.pbc[2]<<std::endl;
+  std::cout<<"inner cut-off radius: "<<pod.rin<<std::endl;
+  std::cout<<"outer cut-off radius: "<<pod.rcut<<std::endl;
+  std::cout<<"bessel parameters: "<<pod.besselparams[0]<<"  "<<pod.besselparams[1]<<"  "<<pod.besselparams[2]<<std::endl;
+  std::cout<<"bessel polynomial degree: "<<pod.besseldegree<<std::endl;
+  std::cout<<"inverse polynomial degree: "<<pod.inversedegree<<std::endl;
+  std::cout<<"one-body potential: "<<pod.onebody<<std::endl;
+  std::cout<<"two-body potential: "<<pod.twobody[0]<<"  "<<pod.twobody[1]<<"  "<<pod.twobody[2]<<std::endl;
+  std::cout<<"three-body potential: "<<pod.threebody[0]<<"  "<<pod.threebody[1]<<"  "<<pod.threebody[2]<<"  "<<pod.threebody[3]+1<<std::endl;
+  std::cout<<"four-body SNAP potential: "<<pod.snaptwojmax<<"  "<<pod.snapchemflag<<std::endl;
+  std::cout<<"three-body quadratic22 potential: "<<pod.quadratic22[0]<<"  "<<pod.quadratic22[1]<<std::endl;
+  std::cout<<"four-body quadratic23 potential: "<<pod.quadratic23[0]<<"  "<<pod.quadratic23[1]<<std::endl;
+  std::cout<<"five-body quadratic24 potential: "<<pod.quadratic24[0]<<"  "<<pod.quadratic24[1]<<std::endl;
+  std::cout<<"five-body quadratic33 potential: "<<pod.quadratic33[0]<<"  "<<pod.quadratic33[1]<<std::endl;
+  std::cout<<"six-body quadratic34 potential: "<<pod.quadratic34[0]<<"  "<<pod.quadratic34[1]<<std::endl;
+  std::cout<<"seven-body quadratic44 potential: "<<pod.quadratic44[0]<<"  "<<pod.quadratic44[1]<<std::endl;  
+  std::cout<<"seven-body cubic234 potential: "<<pod.cubic234[0]<<"  "<<pod.cubic234[1]<<"  "<<pod.cubic234[2]<<std::endl;
+  std::cout<<"seven-body cubic333 potential: "<<pod.cubic333[0]<<"  "<<pod.cubic333[1]<<"  "<<pod.cubic333[2]<<std::endl;  
+  std::cout<<"ten-body cubic444 potential: "<<pod.cubic444[0]<<"  "<<pod.cubic444[1]<<"  "<<pod.cubic444[2]<<std::endl;  
+  std::cout<<"number of snapshots for two-body potential: "<<pod.ns2<<std::endl;
+  std::cout<<"number of snapshots for three-body potential: "<<pod.ns3<<std::endl;
+  std::cout<<"number of snapshots for four-body potential: "<<pod.ns4<<std::endl;  
+  std::cout<<"number of basis functions for one-body potential: "<<pod.nbf1<<std::endl;
+  std::cout<<"number of basis functions for two-body potential: "<<pod.nbf2<<std::endl;
+  std::cout<<"number of basis functions for three-body potential: "<<pod.nbf3<<std::endl;
+  std::cout<<"number of basis functions for four-body potential: "<<pod.nbf4<<std::endl;
+  std::cout<<"number of descriptors for one-body potential: "<<pod.nd1<<std::endl;
+  std::cout<<"number of descriptors for two-body potential: "<<pod.nd2<<std::endl;
+  std::cout<<"number of descriptors for three-body potential: "<<pod.nd3<<std::endl;
+  std::cout<<"number of descriptors for four-body potential: "<<pod.nd4<<std::endl;
+  std::cout<<"number of descriptors for three-body quadratic22 potential: "<<pod.nd22<<std::endl;
+  std::cout<<"number of descriptors for four-body quadratic23 potential: "<<pod.nd23<<std::endl;
+  std::cout<<"number of descriptors for five-body quadratic24 potential: "<<pod.nd24<<std::endl;
+  std::cout<<"number of descriptors for five-body quadratic33 potential: "<<pod.nd33<<std::endl;
+  std::cout<<"number of descriptors for six-body quadratic34 potential: "<<pod.nd34<<std::endl;
+  std::cout<<"number of descriptors for seven-body quadratic44 potential: "<<pod.nd44<<std::endl;
+  std::cout<<"number of descriptors for seven-body cubic234 potential: "<<pod.nd333<<std::endl;
+  std::cout<<"number of descriptors for seven-body cubic333 potential: "<<pod.nd234<<std::endl;
+  std::cout<<"number of descriptors for ten-body cubic444 potential: "<<pod.nd444<<std::endl;
+  std::cout<<"total number of descriptors for all POD potentials: "<<pod.nd<<std::endl;  
+  std::cout<<"**************** End of POD Potentials ****************"<<std::endl<<std::endl;
 }
 
 void CPOD::read_coeff_file(std::string coeff_file)
 {
-    std::ifstream file_in(coeff_file);
-    if (!file_in) {error->all(FLERR,"Error: Coefficient input file is not found");}
-    
-    int ncoeff=0;
-    std::string line;        
-    while (std::getline(file_in, line)) // Read next line to `line`, stop if no more lines.
-    {                                            
-        if (line != "") {
-            std::string s;
-            int n;
+
+  std::cout << coeff_file << std::endl;
+  std::ifstream file_in(coeff_file);
+  if (!file_in) {error->all(FLERR,"Error: Coefficient input file is not found");}
+  
+  int ncoeff=0;
+  std::string line;    
+  while (std::getline(file_in, line)) // Read next line to `line`, stop if no more lines.
+  {                      
+    if (line != "") {
+      std::string s;
+      int n;
+      
+      std::istringstream ss_line(line);                  
+      ss_line >> s;
             
-            std::istringstream ss_line(line);                                    
-            ss_line >> s;
-                        
-            if (s == "POD_coefficients:") {
-                ss_line >> n;           
-                ncoeff = n;   
-                break;
-            }
-        }
-    }        
-    
-    pod.coeff = (double *) malloc(ncoeff*sizeof(double));
-    
-    int k = 0;
-    while (std::getline(file_in, line)) // Read next line to `line`, stop if no more lines.
-    {                                            
-        if (line != "") {
-            double d;            
-            std::istringstream ss_line(line);                                    
-            ss_line >> d;                                    
-            pod.coeff[k] = d;
-            k += 1;
-        }
-    }        
-    
-    file_in.close();
-    
-//     std::cout<<"**************** Begin of Coefficient File ****************"<<std::endl;    
-//     std::cout<<"number of POD coefficients: "<<ncoeff<<std::endl;
-//     print_matrix( "POD coefficient vector:", 1, ncoeff, pod.coeff, 1); 
-//     std::cout<<"**************** End of Coefficient File ****************"<<std::endl<<std::endl;
+      if (s == "POD_coefficients:") {
+        ss_line >> n;       
+        ncoeff = n;   
+        break;
+      }
+    }
+  }    
+  
+  pod.coeff = (double *) malloc(ncoeff*sizeof(double));
+  
+  int k = 0;
+  while (std::getline(file_in, line)) // Read next line to `line`, stop if no more lines.
+  {                      
+    if (line != "") {
+      double d;      
+      std::istringstream ss_line(line);                  
+      ss_line >> d;                  
+      pod.coeff[k] = d;
+      k += 1;
+    }
+  }    
+  
+  file_in.close();
+  
+//   std::cout<<"**************** Begin of Coefficient File ****************"<<std::endl;  
+//   std::cout<<"number of POD coefficients: "<<ncoeff<<std::endl;
+//   print_matrix( "POD coefficient vector:", 1, ncoeff, pod.coeff, 1); 
+//   std::cout<<"**************** End of Coefficient File ****************"<<std::endl<<std::endl;
 }
 
 /*********************************************************************************************************/
 
 void CPOD::linear_descriptors(double *gd, double *efatom, double *y, double *tmpmem, int *atomtype, 
-            int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint, int natom, int Nij)
+      int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint, int natom, int Nij)
 {
-    int dim = 3;    
-    int nelements = pod.nelements;
-    int nbesselpars = pod.nbesselpars;
-    int nrbf2 = pod.nbf2;
-    int nabf3 = pod.nabf3;
-    int nrbf3 = pod.nrbf3;
-    int nd1 = pod.nd1;
-    int nd2 = pod.nd2;
-    int nd3 = pod.nd3;
-    int nd4 = pod.nd4;
-    int nd1234 = nd1+nd2+nd3+nd4;    
-    int *pdegree2 = pod.twobody;
-    int *elemindex = pod.elemindex;
-    double rin = pod.rin;
-    double rcut = pod.rcut;
-    double *Phi2 = pod.Phi2;
-    double *besselparams = pod.besselparams;        
+  int dim = 3;  
+  int nelements = pod.nelements;
+  int nbesselpars = pod.nbesselpars;
+  int nrbf2 = pod.nbf2;
+  int nabf3 = pod.nabf3;
+  int nrbf3 = pod.nrbf3;
+  int nd1 = pod.nd1;
+  int nd2 = pod.nd2;
+  int nd3 = pod.nd3;
+  int nd4 = pod.nd4;
+  int nd1234 = nd1+nd2+nd3+nd4;  
+  int *pdegree2 = pod.twobody;
+  int *elemindex = pod.elemindex;
+  double rin = pod.rin;
+  double rcut = pod.rcut;
+  double *Phi2 = pod.Phi2;
+  double *besselparams = pod.besselparams;    
+  
+  double *fatom1 = &efatom[0];
+  double *fatom2 = &efatom[dim*natom*(nd1)];
+  double *fatom3 = &efatom[dim*natom*(nd1+nd2)];  
+  double *fatom4 = &efatom[dim*natom*(nd1+nd2+nd3)];  
+  double *eatom1 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)];
+  double *eatom2 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)+natom*nd1];
+  double *eatom3 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)+natom*(nd1+nd2)];
+  double *eatom4 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)+natom*(nd1+nd2+nd3)];  
     
-    double *fatom1 = &efatom[0];
-    double *fatom2 = &efatom[dim*natom*(nd1)];
-    double *fatom3 = &efatom[dim*natom*(nd1+nd2)];    
-    double *fatom4 = &efatom[dim*natom*(nd1+nd2+nd3)];    
-    double *eatom1 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)];
-    double *eatom2 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)+natom*nd1];
-    double *eatom3 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)+natom*(nd1+nd2)];
-    double *eatom4 = &efatom[dim*natom*(nd1+nd2+nd3+nd4)+natom*(nd1+nd2+nd3)];    
-        
-    podArraySetValue(fatom1, 0.0, (1+dim)*natom*(nd1+nd2+nd3+nd4));    
-    
-//     // peratom descriptors for one-body, two-body, and three-body linear potentials
-//     this->poddesc(eatom1, fatom1, eatom2, fatom2, eatom3, fatom3, y, Phi2, besselparams, 
-//             tmpmem, rin, rcut, atomtype, alist, pairlist, pairnum, pairnumsum, 
-//             elemindex, pdegree2, tmpint, nbesselpars, nrbf2, nrbf3, nabf3, 
-//             nelements, Nij, natom);                    
-//     
-//     if (pod.snaptwojmax>0) 
-//         this->snapdesc(eatom4, fatom4, y, tmpmem, atomtype, alist, 
-//                 pairlist, pairnumsum, tmpint, natom, Nij);            
+  podArraySetValue(fatom1, 0.0, (1+dim)*natom*(nd1+nd2+nd3+nd4));  
+  
+//   // peratom descriptors for one-body, two-body, and three-body linear potentials
+//   this->poddesc(eatom1, fatom1, eatom2, fatom2, eatom3, fatom3, y, Phi2, besselparams, 
+//       tmpmem, rin, rcut, atomtype, alist, pairlist, pairnum, pairnumsum, 
+//       elemindex, pdegree2, tmpint, nbesselpars, nrbf2, nrbf3, nabf3, 
+//       nelements, Nij, natom);          
+//   
+//   if (pod.snaptwojmax>0) 
+//     this->snapdesc(eatom4, fatom4, y, tmpmem, atomtype, alist, 
+//         pairlist, pairnumsum, tmpint, natom, Nij);      
 
-    double *rij = &tmpmem[0]; // 3*Nij
-    int *ai = &tmpint[0];     // Nij
-    int *aj = &tmpint[Nij];   // Nij 
-    int *ti = &tmpint[2*Nij]; // Nij
-    int *tj = &tmpint[3*Nij]; // Nij
-    this->podNeighPairs(rij, y, ai, aj, ti, tj, pairlist, pairnumsum, atomtype, 
-                alist, natom, dim);
-    
-    // peratom descriptors for one-body, two-body, and three-body linear potentials
-    this->poddesc(eatom1, fatom1, eatom2, fatom2, eatom3, fatom3, rij, Phi2, besselparams, 
-            &tmpmem[3*Nij], rin, rcut, pairnumsum, atomtype, ai, aj, ti, tj, elemindex, pdegree2, 
-            nbesselpars, nrbf2, nrbf3, nabf3, nelements, Nij, natom);                    
-    
-    if (pod.snaptwojmax>0) 
-        this->snapdesc(eatom4, fatom4, rij, &tmpmem[3*Nij], atomtype, ai, aj, ti, tj, natom, Nij);            
-    
-    // global descriptors for one-body, two-body, three-body, and four-bodt linear potentials    
-    podArraySetValue(tmpmem, 1.0, natom);
-    
-    char cht = 'T';
-    double one = 1.0, zero = 0.0;    
-    int inc1 = 1;
-    DGEMV(&cht, &natom, &nd1234, &one, eatom1, &natom, tmpmem, &inc1, &zero, gd, &inc1);            
+  double *rij = &tmpmem[0]; // 3*Nij
+  int *ai = &tmpint[0];   // Nij
+  int *aj = &tmpint[Nij];   // Nij 
+  int *ti = &tmpint[2*Nij]; // Nij
+  int *tj = &tmpint[3*Nij]; // Nij
+  this->podNeighPairs(rij, y, ai, aj, ti, tj, pairlist, pairnumsum, atomtype, 
+        alist, natom, dim);
+  
+  // peratom descriptors for one-body, two-body, and three-body linear potentials
+
+  this->poddesc(eatom1, fatom1, eatom2, fatom2, eatom3, fatom3, rij, Phi2, besselparams, 
+      &tmpmem[3*Nij], rin, rcut, pairnumsum, atomtype, ai, aj, ti, tj, elemindex, pdegree2, 
+      nbesselpars, nrbf2, nrbf3, nabf3, nelements, Nij, natom);          
+  
+  if (pod.snaptwojmax>0) 
+    this->snapdesc(eatom4, fatom4, rij, &tmpmem[3*Nij], atomtype, ai, aj, ti, tj, natom, Nij);      
+  
+  // global descriptors for one-body, two-body, three-body, and four-bodt linear potentials 
+
+  podArraySetValue(tmpmem, 1.0, natom);
+  
+  char cht = 'T';
+  double one = 1.0, zero = 0.0;  
+  int inc1 = 1;
+  DGEMV(&cht, &natom, &nd1234, &one, eatom1, &natom, tmpmem, &inc1, &zero, gd, &inc1);      
 }
 
 void CPOD::quadratic_descriptors(double* d23, double *dd23, double* d2, double *d3, double* dd2, double *dd3, 
-        int M2, int M3, int N)
+    int M2, int M3, int N)
 {
-    for (int m3 = 0; m3<M3; m3++)
-        for (int m2 = 0; m2<M2; m2++)
-        {
-            int m = m2 + M2*m3;
-            d23[m] = d2[m2]*d3[m3];                
-            for (int n=0; n<N; n++)
-                dd23[n + N*m] = d2[m2]*dd3[n + N*m3] + dd2[n + N*m2]*d3[m3];
-        }
+  for (int m3 = 0; m3<M3; m3++)
+    for (int m2 = 0; m2<M2; m2++)
+    {
+      int m = m2 + M2*m3;
+      d23[m] = d2[m2]*d3[m3];        
+      for (int n=0; n<N; n++)
+        dd23[n + N*m] = d2[m2]*dd3[n + N*m3] + dd2[n + N*m2]*d3[m3];
+    }
 }
 
 void CPOD::quadratic_descriptors(double* d33, double *dd33, double *d3, double *dd3, int M3, int N)
 {
-    int m = 0;
-    for (int m3 = 0; m3<M3; m3++)
-        for (int m2 = m3; m2<M3; m2++)
-        {            
-            d33[m] = d3[m2]*d3[m3];                
-            for (int n=0; n<N; n++)
-                dd33[n + N*m] = d3[m2]*dd3[n + N*m3] + dd3[n + N*m2]*d3[m3];
-            m += 1;
-        }
+  int m = 0;
+  for (int m3 = 0; m3<M3; m3++)
+    for (int m2 = m3; m2<M3; m2++)
+    {      
+      d33[m] = d3[m2]*d3[m3];        
+      for (int n=0; n<N; n++)
+        dd33[n + N*m] = d3[m2]*dd3[n + N*m3] + dd3[n + N*m2]*d3[m3];
+      m += 1;
+    }
 }
 
 void CPOD::cubic_descriptors(double* d234, double *dd234, double* d2, double *d3, double *d4, 
-        double* dd2, double *dd3, double *dd4, int M2, int M3, int M4, int N)
+    double* dd2, double *dd3, double *dd4, int M2, int M3, int M4, int N)
 {
-    for (int m4 = 0; m4<M4; m4++)
-        for (int m3 = 0; m3<M3; m3++)
-            for (int m2 = 0; m2<M2; m2++)
-            {
-                int m = m2 + M2*m3 + M2*M3*m4;
-                d234[m] = d2[m2]*d3[m3]*d4[m4];                
-                for (int n=0; n<N; n++)
-                    dd234[n + N*m] = d2[m2]*d3[m3]*dd4[n + N*m4] + 
-                                     d2[m2]*dd3[n + N*m3]*d4[m4] + 
-                                     dd2[n + N*m2]*d3[m3]*d4[m4];
-            }
+  for (int m4 = 0; m4<M4; m4++)
+    for (int m3 = 0; m3<M3; m3++)
+      for (int m2 = 0; m2<M2; m2++)
+      {
+        int m = m2 + M2*m3 + M2*M3*m4;
+        d234[m] = d2[m2]*d3[m3]*d4[m4];        
+        for (int n=0; n<N; n++)
+          dd234[n + N*m] = d2[m2]*d3[m3]*dd4[n + N*m4] + 
+                   d2[m2]*dd3[n + N*m3]*d4[m4] + 
+                   dd2[n + N*m2]*d3[m3]*d4[m4];
+      }
 }
 
 void CPOD::cubic_descriptors(double* d333, double *Dd333, double *d3, double *Dd3, int M3, int N)
 {
-    int m = 0;
-    for (int m3 = 0; m3<M3; m3++)
-        for (int m2 = m3; m2<M3; m2++)
-            for (int m1 = m2; m1<M3; m1++)
-            {            
-                d333[m] = d3[m1]*d3[m2]*d3[m3];                
-                for (int n=0; n<N; n++)
-                    Dd333[n + N*m] = d3[m1]*d3[m2]*Dd3[n + N*m3] + d3[m1]*Dd3[n + N*m2]*d3[m3] + Dd3[n + N*m1]*d3[m2]*d3[m3];
-                m += 1;
-            }
+  int m = 0;
+  for (int m3 = 0; m3<M3; m3++)
+    for (int m2 = m3; m2<M3; m2++)
+      for (int m1 = m2; m1<M3; m1++)
+      {      
+        d333[m] = d3[m1]*d3[m2]*d3[m3];        
+        for (int n=0; n<N; n++)
+          Dd333[n + N*m] = d3[m1]*d3[m2]*Dd3[n + N*m3] + d3[m1]*Dd3[n + N*m2]*d3[m3] + Dd3[n + N*m1]*d3[m2]*d3[m3];
+        m += 1;
+      }
 }
 
 double CPOD::quadratic_coefficients(double *c2, double *c3, double *d2, double *d3, 
-        double *coeff23, int *quadratic, int nc2, int nc3)
-{        
-    int nd2 = quadratic[0]*nc2;
-    int nd3 = quadratic[1]*nc3;
-        
-    double energy = 0.0;    
-    int m = 0;
-    for (int j=0; j< nd3; j++)
-        for (int k=0; k< nd2; k++) {
-            energy += coeff23[m]*d3[j]*d2[k];  
-            c2[k] += coeff23[m]*d3[j];
-            c3[j] += coeff23[m]*d2[k];
-            m += 1;        
-        }
-            
-    return energy;
+    double *coeff23, int *quadratic, int nc2, int nc3)
+{    
+  int nd2 = quadratic[0]*nc2;
+  int nd3 = quadratic[1]*nc3;
+    
+  double energy = 0.0;  
+  int m = 0;
+  for (int j=0; j< nd3; j++)
+    for (int k=0; k< nd2; k++) {
+      energy += coeff23[m]*d3[j]*d2[k];  
+      c2[k] += coeff23[m]*d3[j];
+      c3[j] += coeff23[m]*d2[k];
+      m += 1;    
+    }
+      
+  return energy;
 }
 
 double CPOD::quadratic_coefficients(double *c3, double *d3, double *coeff33, 
-        int *quadratic, int nc3)
-{        
-    int nd3 = quadratic[0]*nc3;
-        
-    double energy = 0.0;    
-    int m = 0;
-    for (int j=0; j< nd3; j++)
-        for (int k=j; k< nd3; k++) {
-            energy += coeff33[m]*d3[j]*d3[k];  
-            c3[k] += coeff33[m]*d3[j];
-            c3[j] += coeff33[m]*d3[k];
-            m += 1;        
-        }
-            
-    return energy;
+    int *quadratic, int nc3)
+{    
+  int nd3 = quadratic[0]*nc3;
+    
+  double energy = 0.0;  
+  int m = 0;
+  for (int j=0; j< nd3; j++)
+    for (int k=j; k< nd3; k++) {
+      energy += coeff33[m]*d3[j]*d3[k];  
+      c3[k] += coeff33[m]*d3[j];
+      c3[j] += coeff33[m]*d3[k];
+      m += 1;    
+    }
+      
+  return energy;
 }
 
 double CPOD::cubic_coefficients(double *c2, double *c3, double *c4, double *d2, double *d3, double *d4, 
-        double *coeff234, int *cubic, int nc2, int nc3, int nc4)
-{        
-    int nd2 = cubic[0]*nc2;
-    int nd3 = cubic[1]*nc3;
-    int nd4 = cubic[2]*nc4;
-    
-    double energy = 0.0;    
-    int m = 0;
-    for (int i=0; i< nd4; i++)
-        for (int j=0; j< nd3; j++)
-            for (int k=0; k< nd2; k++) {
-                energy += coeff234[m]*d4[i]*d3[j]*d2[k];  
-                c2[k] += coeff234[m]*d4[i]*d3[j];
-                c3[j] += coeff234[m]*d4[i]*d2[k];
-                c4[i] += coeff234[m]*d3[j]*d2[k];                
-                m += 1;        
-            }
-            
-    return energy;
+    double *coeff234, int *cubic, int nc2, int nc3, int nc4)
+{    
+  int nd2 = cubic[0]*nc2;
+  int nd3 = cubic[1]*nc3;
+  int nd4 = cubic[2]*nc4;
+  
+  double energy = 0.0;  
+  int m = 0;
+  for (int i=0; i< nd4; i++)
+    for (int j=0; j< nd3; j++)
+      for (int k=0; k< nd2; k++) {
+        energy += coeff234[m]*d4[i]*d3[j]*d2[k];  
+        c2[k] += coeff234[m]*d4[i]*d3[j];
+        c3[j] += coeff234[m]*d4[i]*d2[k];
+        c4[i] += coeff234[m]*d3[j]*d2[k];        
+        m += 1;    
+      }
+      
+  return energy;
 }
 
 double CPOD::cubic_coefficients(double *c3, double *d3, double *coeff333, int *cubic, int nc3)
-{        
-    int nd3 = cubic[0]*nc3;
-        
-    double energy = 0.0;
+{    
+  int nd3 = cubic[0]*nc3;
     
-    int m = 0;
-    for (int i=0; i< nd3; i++)
-        for (int j=i; j< nd3; j++)
-            for (int k=j; k< nd3; k++) {
-                energy += coeff333[m]*d3[i]*d3[j]*d3[k];  
-                c3[k] += coeff333[m]*d3[i]*d3[j];
-                c3[j] += coeff333[m]*d3[i]*d3[k];
-                c3[i] += coeff333[m]*d3[j]*d3[k];                
-                m += 1;        
-            }
-                                
-    return energy;
+  double energy = 0.0;
+  
+  int m = 0;
+  for (int i=0; i< nd3; i++)
+    for (int j=i; j< nd3; j++)
+      for (int k=j; k< nd3; k++) {
+        energy += coeff333[m]*d3[i]*d3[j]*d3[k];  
+        c3[k] += coeff333[m]*d3[i]*d3[j];
+        c3[j] += coeff333[m]*d3[i]*d3[k];
+        c3[i] += coeff333[m]*d3[j]*d3[k];        
+        m += 1;    
+      }
+                
+  return energy;
 }
 
 double CPOD::quadratic_coefficients(double *ce2, double *ce3, double *c2, double *c3, double *d2, double *d3, 
-        double *coeff23, int *quadratic, int nc2, int nc3)
-{        
-    int nd2 = quadratic[0]*nc2;
-    int nd3 = quadratic[1]*nc3;
-        
-    double energy = 0.0;    
-    int m = 0;
-    for (int j=0; j< nd3; j++)
-        for (int k=0; k< nd2; k++) {
-            energy += coeff23[m]*d3[j]*d2[k];  
-            c2[k] += coeff23[m]*d3[j];
-            c3[j] += coeff23[m]*d2[k];
-            ce2[k] += coeff23[m]*d3[j]/2.0;
-            ce3[j] += coeff23[m]*d2[k]/2.0;
-            m += 1;        
-        }
-            
-    return energy;
+    double *coeff23, int *quadratic, int nc2, int nc3)
+{    
+  int nd2 = quadratic[0]*nc2;
+  int nd3 = quadratic[1]*nc3;
+    
+  double energy = 0.0;  
+  int m = 0;
+  for (int j=0; j< nd3; j++)
+    for (int k=0; k< nd2; k++) {
+      energy += coeff23[m]*d3[j]*d2[k];  
+      c2[k] += coeff23[m]*d3[j];
+      c3[j] += coeff23[m]*d2[k];
+      ce2[k] += coeff23[m]*d3[j]/2.0;
+      ce3[j] += coeff23[m]*d2[k]/2.0;
+      m += 1;    
+    }
+      
+  return energy;
 }
 
 double CPOD::quadratic_coefficients(double *ce3, double *c3, double *d3, double *coeff33, 
-        int *quadratic, int nc3)
-{        
-    int nd3 = quadratic[0]*nc3;
-        
-    double energy = 0.0;    
-    int m = 0;
-    for (int j=0; j< nd3; j++)
-        for (int k=j; k< nd3; k++) {
-            energy += coeff33[m]*d3[j]*d3[k];  
-            c3[k] += coeff33[m]*d3[j];
-            c3[j] += coeff33[m]*d3[k];
-            ce3[k] += coeff33[m]*d3[j];
-            ce3[j] += coeff33[m]*d3[k];
-            m += 1;        
-        }
-            
-    return energy;
+    int *quadratic, int nc3)
+{    
+  int nd3 = quadratic[0]*nc3;
+    
+  double energy = 0.0;  
+  int m = 0;
+  for (int j=0; j< nd3; j++)
+    for (int k=j; k< nd3; k++) {
+      energy += coeff33[m]*d3[j]*d3[k];  
+      c3[k] += coeff33[m]*d3[j];
+      c3[j] += coeff33[m]*d3[k];
+      ce3[k] += coeff33[m]*d3[j];
+      ce3[j] += coeff33[m]*d3[k];
+      m += 1;    
+    }
+      
+  return energy;
 }
 
 double CPOD::cubic_coefficients(double *ce2, double *ce3, double *ce4, double *c2, double *c3, double *c4, 
-        double *d2, double *d3, double *d4, double *coeff234, int *cubic, int nc2, int nc3, int nc4)
-{        
-    int nd2 = cubic[0]*nc2;
-    int nd3 = cubic[1]*nc3;
-    int nd4 = cubic[2]*nc4;
-    
-    double energy = 0.0;    
-    int m = 0;
-    for (int i=0; i< nd4; i++)
-        for (int j=0; j< nd3; j++)
-            for (int k=0; k< nd2; k++) {
-                energy += coeff234[m]*d4[i]*d3[j]*d2[k];  
-                c2[k] += coeff234[m]*d4[i]*d3[j];
-                c3[j] += coeff234[m]*d4[i]*d2[k];
-                c4[i] += coeff234[m]*d3[j]*d2[k];                
-                ce2[k] += coeff234[m]*d4[i]*d3[j]/3.0;
-                ce3[j] += coeff234[m]*d4[i]*d2[k]/3.0;
-                ce4[i] += coeff234[m]*d3[j]*d2[k]/3.0;                
-                m += 1;        
-            }
-            
-    return energy;
+    double *d2, double *d3, double *d4, double *coeff234, int *cubic, int nc2, int nc3, int nc4)
+{    
+  int nd2 = cubic[0]*nc2;
+  int nd3 = cubic[1]*nc3;
+  int nd4 = cubic[2]*nc4;
+  
+  double energy = 0.0;  
+  int m = 0;
+  for (int i=0; i< nd4; i++)
+    for (int j=0; j< nd3; j++)
+      for (int k=0; k< nd2; k++) {
+        energy += coeff234[m]*d4[i]*d3[j]*d2[k];  
+        c2[k] += coeff234[m]*d4[i]*d3[j];
+        c3[j] += coeff234[m]*d4[i]*d2[k];
+        c4[i] += coeff234[m]*d3[j]*d2[k];        
+        ce2[k] += coeff234[m]*d4[i]*d3[j]/3.0;
+        ce3[j] += coeff234[m]*d4[i]*d2[k]/3.0;
+        ce4[i] += coeff234[m]*d3[j]*d2[k]/3.0;        
+        m += 1;    
+      }
+      
+  return energy;
 }
 
 double CPOD::cubic_coefficients(double *ce3, double *c3, double *d3, double *coeff333, int *cubic, int nc3)
-{        
-    int nd3 = cubic[0]*nc3;
-        
-    double energy = 0.0;
+{    
+  int nd3 = cubic[0]*nc3;
     
-    int m = 0;
-    for (int i=0; i< nd3; i++)
-        for (int j=i; j< nd3; j++)
-            for (int k=j; k< nd3; k++) {
-                energy += coeff333[m]*d3[i]*d3[j]*d3[k];  
-                c3[k] += coeff333[m]*d3[i]*d3[j];
-                c3[j] += coeff333[m]*d3[i]*d3[k];
-                c3[i] += coeff333[m]*d3[j]*d3[k];                
-                ce3[k] += coeff333[m]*d3[i]*d3[j];
-                ce3[j] += coeff333[m]*d3[i]*d3[k];
-                ce3[i] += coeff333[m]*d3[j]*d3[k];                
-                m += 1;        
-            }
-                                
-    return energy;
+  double energy = 0.0;
+  
+  int m = 0;
+  for (int i=0; i< nd3; i++)
+    for (int j=i; j< nd3; j++)
+      for (int k=j; k< nd3; k++) {
+        energy += coeff333[m]*d3[i]*d3[j]*d3[k];  
+        c3[k] += coeff333[m]*d3[i]*d3[j];
+        c3[j] += coeff333[m]*d3[i]*d3[k];
+        c3[i] += coeff333[m]*d3[j]*d3[k];        
+        ce3[k] += coeff333[m]*d3[i]*d3[j];
+        ce3[j] += coeff333[m]*d3[i]*d3[k];
+        ce3[i] += coeff333[m]*d3[j]*d3[k];        
+        m += 1;    
+      }
+                
+  return energy;
 }
 
 double CPOD::calculate_energyforce(double *force, double *gd, double *gdd, double *coeff, double *tmp, int natom)
-{        
-    int dim = 3;    
-    int nforce = dim*natom;
-    int nd1 = pod.nd1;
-    int nd2 = pod.nd2;
-    int nd3 = pod.nd3;
-    int nd4 = pod.nd4;
-    int nd1234 = nd1+nd2+nd3+nd4;        
-    int nd22 = pod.nd22;
-    int nd23 = pod.nd23;
-    int nd24 = pod.nd24;
-    int nd33 = pod.nd33;
-    int nd34 = pod.nd34;
-    int nd44 = pod.nd44;
-    int nd234 = pod.nd234;
-    int nd333 = pod.nd333;
-    int nd444 = pod.nd444;    
-    int nc2 = pod.nc2;
-    int nc3 = pod.nc3;
-    int nc4 = pod.nc4;
-        
-    // two-body, three-body, and four-body descriptors
-    double *d2 = &gd[nd1];
-    double *d3 = &gd[nd1+nd2];
-    double *d4 = &gd[nd1+nd2+nd3];
-        
-    // quadratic and cubic POD coefficients
-    double *coeff22 = &coeff[nd1234];
-    double *coeff23 = &coeff[nd1234+nd22];
-    double *coeff24 = &coeff[nd1234+nd22+nd23];
-    double *coeff33 = &coeff[nd1234+nd22+nd23+nd24];
-    double *coeff34 = &coeff[nd1234+nd22+nd23+nd24+nd33];
-    double *coeff44 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34];  
-    double *coeff234 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44];  
-    double *coeff333 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234];  
-    double *coeff444 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333];  
-            
-    // effective POD coefficients for calculating force 
-    double *c1 = &tmp[0];
-    double *c2 = &tmp[nd1];  
-    double *c3 = &tmp[nd1+nd2];
-    double *c4 = &tmp[nd1+nd2+nd3];
-        
-    // calculate energy for linear potentials
-    double energy = 0.0;
-    for (int i=0; i< nd1234; i++) {
-        c1[i] = 0.0;    
-        energy += coeff[i]*gd[i];    
-    }
+{    
+  int dim = 3;  
+  int nforce = dim*natom;
+  int nd1 = pod.nd1;
+  int nd2 = pod.nd2;
+  int nd3 = pod.nd3;
+  int nd4 = pod.nd4;
+  int nd1234 = nd1+nd2+nd3+nd4;    
+  int nd22 = pod.nd22;
+  int nd23 = pod.nd23;
+  int nd24 = pod.nd24;
+  int nd33 = pod.nd33;
+  int nd34 = pod.nd34;
+  int nd44 = pod.nd44;
+  int nd234 = pod.nd234;
+  int nd333 = pod.nd333;
+  int nd444 = pod.nd444;  
+  int nc2 = pod.nc2;
+  int nc3 = pod.nc3;
+  int nc4 = pod.nc4;
     
-    // calculate energy for quadratic22 potential
-    if (nd22>0) energy += this->quadratic_coefficients(c2, d2, coeff22, pod.quadratic22, nc2);
-    
-    // calculate energy for quadratic23 potential
-    if (nd23>0) energy += this->quadratic_coefficients(c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3);
-    
-    // calculate energy for quadratic24 potential
-    if (nd24>0) energy += this->quadratic_coefficients(c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4);
-    
-    // calculate energy for quadratic33 potential
-    if (nd33>0) energy += this->quadratic_coefficients(c3, d3, coeff33, pod.quadratic33, nc3);
-    
-    // calculate energy for quadratic34 potential
-    if (nd34>0) energy += this->quadratic_coefficients(c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4);
-    
-    // calculate energy for quadratic44 potential
-    if (nd44>0) energy += this->quadratic_coefficients(c4, d4, coeff44, pod.quadratic44, nc4);
-    
-    // calculate energy for cubic234 potential
-    if (nd234>0) energy += this->cubic_coefficients(c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4);
-    
-    // calculate energy for cubic333 potential
-    if (nd333>0) energy += this->cubic_coefficients(c3, d3, coeff333, pod.cubic333, nc3);
+  // two-body, three-body, and four-body descriptors
 
-    // calculate energy for cubic444 potential
-    if (nd444>0) energy += this->cubic_coefficients(c4, d4, coeff444, pod.cubic444, nc4);
+  double *d2 = &gd[nd1];
+  double *d3 = &gd[nd1+nd2];
+  double *d4 = &gd[nd1+nd2+nd3];
     
-    // calculate effective POD coefficients
-    for (int i=0; i< nd1234; i++) c1[i] += coeff[i];    
+  // quadratic and cubic POD coefficients
+
+  double *coeff22 = &coeff[nd1234];
+  double *coeff23 = &coeff[nd1234+nd22];
+  double *coeff24 = &coeff[nd1234+nd22+nd23];
+  double *coeff33 = &coeff[nd1234+nd22+nd23+nd24];
+  double *coeff34 = &coeff[nd1234+nd22+nd23+nd24+nd33];
+  double *coeff44 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34];  
+  double *coeff234 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44];  
+  double *coeff333 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234];  
+  double *coeff444 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333];  
+      
+  // effective POD coefficients for calculating force 
+
+  double *c1 = &tmp[0];
+  double *c2 = &tmp[nd1];  
+  double *c3 = &tmp[nd1+nd2];
+  double *c4 = &tmp[nd1+nd2+nd3];
     
-    // calculate force = gdd * c1
-    char chn = 'N';
-    double one = 1.0, zero = 0.0;    
-    int inc1 = 1;
-    DGEMV(&chn, &nforce, &nd1234, &one, gdd, &nforce, c1, &inc1, &zero, force, &inc1);        
-        
-    return energy;
+  // calculate energy for linear potentials
+
+  double energy = 0.0;
+  for (int i=0; i< nd1234; i++) {
+    c1[i] = 0.0;  
+    energy += coeff[i]*gd[i];  
+  }
+  
+  // calculate energy for quadratic22 potential
+
+  if (nd22>0) energy += this->quadratic_coefficients(c2, d2, coeff22, pod.quadratic22, nc2);
+  
+  // calculate energy for quadratic23 potential
+
+  if (nd23>0) energy += this->quadratic_coefficients(c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3);
+  
+  // calculate energy for quadratic24 potential
+
+  if (nd24>0) energy += this->quadratic_coefficients(c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4);
+  
+  // calculate energy for quadratic33 potential
+
+  if (nd33>0) energy += this->quadratic_coefficients(c3, d3, coeff33, pod.quadratic33, nc3);
+  
+  // calculate energy for quadratic34 potential
+
+  if (nd34>0) energy += this->quadratic_coefficients(c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4);
+  
+  // calculate energy for quadratic44 potential
+
+  if (nd44>0) energy += this->quadratic_coefficients(c4, d4, coeff44, pod.quadratic44, nc4);
+  
+  // calculate energy for cubic234 potential
+
+  if (nd234>0) energy += this->cubic_coefficients(c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4);
+  
+  // calculate energy for cubic333 potential
+
+  if (nd333>0) energy += this->cubic_coefficients(c3, d3, coeff333, pod.cubic333, nc3);
+
+  // calculate energy for cubic444 potential
+
+  if (nd444>0) energy += this->cubic_coefficients(c4, d4, coeff444, pod.cubic444, nc4);
+  
+  // calculate effective POD coefficients
+
+  for (int i=0; i< nd1234; i++) c1[i] += coeff[i];  
+  
+  // calculate force = gdd * c1
+
+  char chn = 'N';
+  double one = 1.0, zero = 0.0;  
+  int inc1 = 1;
+  DGEMV(&chn, &nforce, &nd1234, &one, gdd, &nforce, c1, &inc1, &zero, force, &inc1);    
+    
+  return energy;
 }
 
 double CPOD::energyforce_calculation(double *force, double *gd, double *gdd, double *coeff, double *y, 
-    int *atomtype, int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint, int natom, int Nij)         
+  int *atomtype, int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint, int natom, int Nij)     
 {
-    int dim = 3;
-    int nd1234 = pod.nd1+pod.nd2+pod.nd3+pod.nd4;        
-    double *tmpmem = &gdd[dim*natom*nd1234+natom*nd1234];
-    
-    // calculate POD and SNAP descriptors and their derivatives
-    this->linear_descriptors(gd, gdd, y, tmpmem, atomtype, alist, 
-            pairlist, pairnum, pairnumsum, tmpint, natom, Nij);                
-    
-    // calculate energy and force
-    double energy = 0.0;
-    energy = this->calculate_energyforce(force, gd, gdd, coeff, &gdd[dim*natom*nd1234], natom);
-            
-    return energy;
+  int dim = 3;
+  int nd1234 = pod.nd1+pod.nd2+pod.nd3+pod.nd4;    
+  double *tmpmem = &gdd[dim*natom*nd1234+natom*nd1234];
+  
+  // calculate POD and SNAP descriptors and their derivatives
+
+  this->linear_descriptors(gd, gdd, y, tmpmem, atomtype, alist, 
+      pairlist, pairnum, pairnumsum, tmpint, natom, Nij);        
+  
+  // calculate energy and force
+
+  double energy = 0.0;
+  energy = this->calculate_energyforce(force, gd, gdd, coeff, &gdd[dim*natom*nd1234], natom);
+      
+  return energy;
 }
 
 void CPOD::podNeighPairs(double *xij, double *x, int *ai, int *aj,  int *ti, int *tj, 
-        int *pairlist, int *pairnumsum, int *atomtype, int *alist, int inum, int dim)
-{        
-    for (int ii=0; ii<inum; ii++) {  // for each atom i in the simulation box     
-        int i = ii;       // atom i
-        int itype = atomtype[i];        
-        int start = pairnumsum[ii];   
-        int m = pairnumsum[ii+1] - start; // number of neighbors around i             
-        for (int l=0; l<m ; l++) {   // loop over each atom around atom i
-            int j = pairlist[l + start];  // atom j              
-            int k = start + l;                                     
-            ai[k]        = i;
-            aj[k]        = alist[j];          
-            ti[k]        = itype;       
-            tj[k]        = atomtype[alist[j]];        
-            for (int d=0; d<dim; d++) 
-                xij[k*dim+d]   = x[j*dim+d] -  x[i*dim+d];  // xj - xi            
-        }
-    }    
+    int *pairlist, int *pairnumsum, int *atomtype, int *alist, int inum, int dim)
+{    
+  for (int ii=0; ii<inum; ii++) {  // for each atom i in the simulation box   
+    int i = ii;     // atom i
+    int itype = atomtype[i];    
+    int start = pairnumsum[ii];   
+    int m = pairnumsum[ii+1] - start; // number of neighbors around i       
+    for (int l=0; l<m ; l++) {   // loop over each atom around atom i
+      int j = pairlist[l + start];  // atom j        
+      int k = start + l;                   
+      ai[k]    = i;
+      aj[k]    = alist[j];      
+      ti[k]    = itype;     
+      tj[k]    = atomtype[alist[j]];    
+      for (int d=0; d<dim; d++) 
+        xij[k*dim+d]   = x[j*dim+d] -  x[i*dim+d];  // xj - xi      
+    }
+  }  
 };
 
 void CPOD::podradialbasis(double *rbf, double *drbf, double *xij, double *besselparams, double rin, 
-        double rmax, int besseldegree, int inversedegree, int nbesselpars, int N)
+    double rmax, int besseldegree, int inversedegree, int nbesselpars, int N)
 {
-    for (int n=0; n<N; n++) {    
-        double xij1 = xij[0+3*n];
-        double xij2 = xij[1+3*n];
-        double xij3 = xij[2+3*n];
+  for (int n=0; n<N; n++) {  
+    double xij1 = xij[0+3*n];
+    double xij2 = xij[1+3*n];
+    double xij3 = xij[2+3*n];
 
-        double dij = pow(xij1*xij1 + xij2*xij2 + xij3*xij3, 0.5);    
-        double dr1 = xij1/dij;    
-        double dr2 = xij2/dij;    
-        double dr3 = xij3/dij;    
+    double dij = pow(xij1*xij1 + xij2*xij2 + xij3*xij3, 0.5);  
+    double dr1 = xij1/dij;  
+    double dr2 = xij2/dij;  
+    double dr3 = xij3/dij;  
 
-        double r = dij - rin;        
-        double y = r/rmax;    
-        double y2 = y*y;
-        double y3 = 1.0 - y2*y;
-        double y4 = y3*y3 + 1e-6;
-        double y5 = pow(y4, 0.5);
-        double y6 = exp(-1.0/y5);
-        double y7 = pow(y4, 1.5);
-        double fcut = y6/exp(-1.0);
-        double dfcut = ((3.0/(rmax*exp(-1.0)))*(y2)*y6*(y*y2 - 1.0))/y7;
+    double r = dij - rin;    
+    double y = r/rmax;  
+    double y2 = y*y;
+    double y3 = 1.0 - y2*y;
+    double y4 = y3*y3 + 1e-6;
+    double y5 = pow(y4, 0.5);
+    double y6 = exp(-1.0/y5);
+    double y7 = pow(y4, 1.5);
+    double fcut = y6/exp(-1.0);
+    double dfcut = ((3.0/(rmax*exp(-1.0)))*(y2)*y6*(y*y2 - 1.0))/y7;
 
-        for (int j=0; j<nbesselpars; j++) {            
-            double alpha = besselparams[j];    
-            if (fabs(alpha) <= 1.0e-6) alpha = 1e-3;                        
-            double x =  (1.0 - exp(-alpha*r/rmax))/(1.0-exp(-alpha));
-            double dx = (alpha/rmax)*exp(-(alpha*r/rmax))/(1.0 - exp(-alpha));        
+    for (int j=0; j<nbesselpars; j++) {      
+      double alpha = besselparams[j];  
+      if (fabs(alpha) <= 1.0e-6) alpha = 1e-3;            
+      double x =  (1.0 - exp(-alpha*r/rmax))/(1.0-exp(-alpha));
+      double dx = (alpha/rmax)*exp(-(alpha*r/rmax))/(1.0 - exp(-alpha));    
 
-            for (int i=0; i<besseldegree; i++) {
-                double a = (i+1)*M_PI;
-                double b = (sqrt(2.0/(rmax))/(i+1));
-                int nij = n + N*i + N*besseldegree*j;            
-                rbf[nij] = b*fcut*sin(a*x)/r;
-                double drbfdr = b*(dfcut*sin(a*x)/r - fcut*sin(a*x)/(r*r) + a*cos(a*x)*fcut*dx/r);
-                drbf[0 + 3*nij] = drbfdr*dr1;
-                drbf[1 + 3*nij] = drbfdr*dr2;
-                drbf[2 + 3*nij] = drbfdr*dr3;
-            }
-        }
+      for (int i=0; i<besseldegree; i++) {
+        double a = (i+1)*M_PI;
+        double b = (sqrt(2.0/(rmax))/(i+1));
+        int nij = n + N*i + N*besseldegree*j;      
+        rbf[nij] = b*fcut*sin(a*x)/r;
+        double drbfdr = b*(dfcut*sin(a*x)/r - fcut*sin(a*x)/(r*r) + a*cos(a*x)*fcut*dx/r);
+        drbf[0 + 3*nij] = drbfdr*dr1;
+        drbf[1 + 3*nij] = drbfdr*dr2;
+        drbf[2 + 3*nij] = drbfdr*dr3;
+      }
+    }
 
-        for (int i=0; i<inversedegree; i++) {
-            int p = besseldegree*nbesselpars + i;
-            int nij = n + N*p;     
-            double a = pow(dij, (double) (i+1.0));
-            rbf[nij] = fcut/a;
-            double drbfdr = dfcut/a - (i+1.0)*fcut/(a*dij);  
-            drbf[0 + 3*nij] = drbfdr*dr1;
-            drbf[1 + 3*nij] = drbfdr*dr2;
-            drbf[2 + 3*nij] = drbfdr*dr3;
-        }
-    }       
+    for (int i=0; i<inversedegree; i++) {
+      int p = besseldegree*nbesselpars + i;
+      int nij = n + N*p;   
+      double a = pow(dij, (double) (i+1.0));
+      rbf[nij] = fcut/a;
+      double drbfdr = dfcut/a - (i+1.0)*fcut/(a*dij);  
+      drbf[0 + 3*nij] = drbfdr*dr1;
+      drbf[1 + 3*nij] = drbfdr*dr2;
+      drbf[2 + 3*nij] = drbfdr*dr3;
+    }
+  }     
 }
 
 void CPOD::podtally2b(double *eatom, double *fatom, double *eij, double *fij, int *ai, int *aj, 
-        int *ti, int *tj, int *elemindex, int nelements, int nbf, int natom, int N)
+    int *ti, int *tj, int *elemindex, int nelements, int nbf, int natom, int N)
 {
-    int nelements2 = nelements*(nelements+1)/2;
-    for (int n=0; n<N; n++) {
-        int i1 = ai[n];
-        int j1 = aj[n];
-        int typei = ti[n]-1;
-        int typej = tj[n]-1;
-        //int mij = (elemindex[typei + typej*nelements]-1)*nbf;
-        for (int m=0; m<nbf; m++) {               
-            //int im = i1 + natom*(m + mij);
-            //int jm = j1 + natom*(m + mij);
-            int im =  i1 + natom*((elemindex[typei + typej*nelements] - 1) + nelements2*m);
-            int jm =  j1 + natom*((elemindex[typei + typej*nelements] - 1) + nelements2*m);
-            int nm = n + N*m;
-            eatom[im] += eij[nm];
-            fatom[0 + 3*im] += fij[0 + 3*nm];
-            fatom[1 + 3*im] += fij[1 + 3*nm];
-            fatom[2 + 3*im] += fij[2 + 3*nm];
-            fatom[0 + 3*jm] -= fij[0 + 3*nm];
-            fatom[1 + 3*jm] -= fij[1 + 3*nm];
-            fatom[2 + 3*jm] -= fij[2 + 3*nm];          
-        }
+  int nelements2 = nelements*(nelements+1)/2;
+  for (int n=0; n<N; n++) {
+    int i1 = ai[n];
+    int j1 = aj[n];
+    int typei = ti[n]-1;
+    int typej = tj[n]-1;
+    for (int m=0; m<nbf; m++) {         
+      int im =  i1 + natom*((elemindex[typei + typej*nelements] - 1) + nelements2*m);
+      int jm =  j1 + natom*((elemindex[typei + typej*nelements] - 1) + nelements2*m);
+      int nm = n + N*m;
+      eatom[im] += eij[nm];
+      fatom[0 + 3*im] += fij[0 + 3*nm];
+      fatom[1 + 3*im] += fij[1 + 3*nm];
+      fatom[2 + 3*im] += fij[2 + 3*nm];
+      fatom[0 + 3*jm] -= fij[0 + 3*nm];
+      fatom[1 + 3*jm] -= fij[1 + 3*nm];
+      fatom[2 + 3*jm] -= fij[2 + 3*nm];      
     }
+  }
 }
 
 void CPOD::pod1body(double *eatom, double *fatom, int *atomtype, int nelements, int natom)
 {
-    for (int m=1; m<=nelements; m++)       
-        for (int i=0; i<natom; i++)         
-            eatom[i + natom*(m-1)] = (atomtype[i] == m) ? 1.0 : 0.0;
-        
-    for (int i=0; i<3*natom*nelements; i++)  
-        fatom[i] = 0.0;
+  for (int m=1; m<=nelements; m++)     
+    for (int i=0; i<natom; i++)     
+      eatom[i + natom*(m-1)] = (atomtype[i] == m) ? 1.0 : 0.0;
+    
+  for (int i=0; i<3*natom*nelements; i++)  
+    fatom[i] = 0.0;
 }
 
 void CPOD::pod3body(double *eatom, double *fatom, double *yij, double *e2ij, double *f2ij, double *tmpmem, 
-             int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, int *tj, int nrbf, int nabf, 
-             int nelements, int natom, int Nij)
+       int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, int *tj, int nrbf, int nabf, 
+       int nelements, int natom, int Nij)
 {   
-    int dim = 3, nabf1 = nabf + 1;
-    int nelements2 = nelements*(nelements+1)/2;
-    int n, nijk, nijk3, typei, typej, typek, ij, ik, i, j, k;    
-    
-    double xij1, xij2, xij3, xik1, xik2, xik3;
-    double xdot, rijsq, riksq, rij, rik;
-    double costhe, sinthe, theta, dtheta; 
-    double tm, tm1, tm2, dct1, dct2, dct3, dct4, dct5, dct6;
-    double uj, uk, rbf, drbf1, drbf2, drbf3, drbf4, drbf5, drbf6;
-    double eijk, fj1, fj2, fj3, fk1, fk2, fk3;
-            
-    double *abf = &tmpmem[0];
-    double *dabf1 = &tmpmem[nabf1];
-    double *dabf2 = &tmpmem[2*nabf1];
-    double *dabf3 = &tmpmem[3*nabf1];
-    double *dabf4 = &tmpmem[4*nabf1];
-    double *dabf5 = &tmpmem[5*nabf1];
-    double *dabf6 = &tmpmem[6*nabf1];
-    
-    for (int ii=0; ii<natom; ii++) {
-        int numneigh = pairnumsum[ii+1] - pairnumsum[ii];      // number of pairs (i,j) around i         
-        int s = pairnumsum[ii];        
-        for (int lj=0; lj<numneigh ; lj++) {   // loop over each atom j around atom i            
-            ij = lj + s;
-            i = ai[ij];  // atom i                        
-            j = aj[ij];  // atom j    
-            typei = ti[ij] - 1;           
-            typej = tj[ij] - 1;                   
-            xij1 = yij[0+dim*ij];  // xj - xi           
-            xij2 = yij[1+dim*ij];  // xj - xi           
-            xij3 = yij[2+dim*ij];  // xj - xi           
-            rijsq = xij1*xij1 + xij2*xij2 + xij3*xij3;    
-            rij = pow(rijsq, 0.5);                         
-            for (int lk=lj+1; lk<numneigh; lk++) { // loop over each atom k around atom i (k > j)
-                ik = lk + s;
-                k = aj[ik];  // atom k                       
-                typek = tj[ik] - 1;                         
-                xik1 = yij[0+dim*ik];  // xk - xi           
-                xik2 = yij[1+dim*ik];  // xk - xi           
-                xik3 = yij[2+dim*ik];  // xk - xi           
-                riksq = xik1*xik1 + xik2*xik2 + xik3*xik3;                    
-                rik = pow(riksq, 0.5); 
+  int dim = 3, nabf1 = nabf + 1;
+  int nelements2 = nelements*(nelements+1)/2;
+  int n, nijk, nijk3, typei, typej, typek, ij, ik, i, j, k;  
+  
+  double xij1, xij2, xij3, xik1, xik2, xik3;
+  double xdot, rijsq, riksq, rij, rik;
+  double costhe, sinthe, theta, dtheta; 
+  double tm, tm1, tm2, dct1, dct2, dct3, dct4, dct5, dct6;
+  double uj, uk, rbf, drbf1, drbf2, drbf3, drbf4, drbf5, drbf6;
+  double eijk, fj1, fj2, fj3, fk1, fk2, fk3;
+      
+  double *abf = &tmpmem[0];
+  double *dabf1 = &tmpmem[nabf1];
+  double *dabf2 = &tmpmem[2*nabf1];
+  double *dabf3 = &tmpmem[3*nabf1];
+  double *dabf4 = &tmpmem[4*nabf1];
+  double *dabf5 = &tmpmem[5*nabf1];
+  double *dabf6 = &tmpmem[6*nabf1];
+  
+  for (int ii=0; ii<natom; ii++) {
+    int numneigh = pairnumsum[ii+1] - pairnumsum[ii];    // number of pairs (i,j) around i     
+    int s = pairnumsum[ii];    
+    for (int lj=0; lj<numneigh ; lj++) {   // loop over each atom j around atom i      
+      ij = lj + s;
+      i = ai[ij];  // atom i            
+      j = aj[ij];  // atom j  
+      typei = ti[ij] - 1;       
+      typej = tj[ij] - 1;           
+      xij1 = yij[0+dim*ij];  // xj - xi       
+      xij2 = yij[1+dim*ij];  // xj - xi       
+      xij3 = yij[2+dim*ij];  // xj - xi       
+      rijsq = xij1*xij1 + xij2*xij2 + xij3*xij3;  
+      rij = pow(rijsq, 0.5);             
+      for (int lk=lj+1; lk<numneigh; lk++) { // loop over each atom k around atom i (k > j)
+        ik = lk + s;
+        k = aj[ik];  // atom k             
+        typek = tj[ik] - 1;             
+        xik1 = yij[0+dim*ik];  // xk - xi       
+        xik2 = yij[1+dim*ik];  // xk - xi       
+        xik3 = yij[2+dim*ik];  // xk - xi       
+        riksq = xik1*xik1 + xik2*xik2 + xik3*xik3;          
+        rik = pow(riksq, 0.5); 
 
-                xdot  = xij1*xik1 + xij2*xik2 + xij3*xik3;                
-                costhe = xdot/(rij*rik);    
-                costhe = costhe > 1.0 ? 1.0 : costhe;
-                costhe = costhe < -1.0 ? -1.0 : costhe;
-                xdot = costhe*(rij*rik);
+        xdot  = xij1*xik1 + xij2*xik2 + xij3*xik3;        
+        costhe = xdot/(rij*rik);  
+        costhe = costhe > 1.0 ? 1.0 : costhe;
+        costhe = costhe < -1.0 ? -1.0 : costhe;
+        xdot = costhe*(rij*rik);
 
-                sinthe = pow(1.0 - costhe*costhe, 0.5);
-                sinthe = sinthe > 1e-12 ? sinthe : 1e-12;    
-                theta = acos(costhe);            
-                dtheta = -1.0/sinthe; 
+        sinthe = pow(1.0 - costhe*costhe, 0.5);
+        sinthe = sinthe > 1e-12 ? sinthe : 1e-12;  
+        theta = acos(costhe);      
+        dtheta = -1.0/sinthe; 
 
-                tm1 = pow(rijsq,1.5)*rik;
-                tm2 = rij*pow(riksq,1.5);
-                tm1 = 1.0/tm1;
-                tm2 = 1.0/tm2;
-                dct1 = (xik1*rijsq - xij1*xdot)*tm1; 
-                dct2 = (xik2*rijsq - xij2*xdot)*tm1;
-                dct3 = (xik3*rijsq - xij3*xdot)*tm1;
-                dct4 = (xij1*riksq - xik1*xdot)*tm2;
-                dct5 = (xij2*riksq - xik2*xdot)*tm2;
-                dct6 = (xij3*riksq - xik3*xdot)*tm2;
+        tm1 = pow(rijsq,1.5)*rik;
+        tm2 = rij*pow(riksq,1.5);
+        tm1 = 1.0/tm1;
+        tm2 = 1.0/tm2;
+        dct1 = (xik1*rijsq - xij1*xdot)*tm1; 
+        dct2 = (xik2*rijsq - xij2*xdot)*tm1;
+        dct3 = (xik3*rijsq - xij3*xdot)*tm1;
+        dct4 = (xij1*riksq - xik1*xdot)*tm2;
+        dct5 = (xij2*riksq - xik2*xdot)*tm2;
+        dct6 = (xij3*riksq - xik3*xdot)*tm2;
 
-                for (int p=0; p <nabf1; p++) {
-                    abf[p] = cos(p*theta);                
-                    tm = -p*sin(p*theta)*dtheta;                    
-                    dabf1[p] = tm*dct1;
-                    dabf2[p] = tm*dct2;
-                    dabf3[p] = tm*dct3;
-                    dabf4[p] = tm*dct4;
-                    dabf5[p] = tm*dct5;
-                    dabf6[p] = tm*dct6;        
-                }
-
-                for (int m=0; m<nrbf; m++) {
-                    uj = e2ij[lj + s + Nij*m];
-                    uk = e2ij[lk + s + Nij*m];
-                    rbf = uj*uk;
-                    drbf1 = f2ij[0 + dim*(lj + s) + dim*Nij*m]*uk;
-                    drbf2 = f2ij[1 + dim*(lj + s) + dim*Nij*m]*uk;
-                    drbf3 = f2ij[2 + dim*(lj + s) + dim*Nij*m]*uk;                                                        
-                    drbf4 = f2ij[0 + dim*(lk + s) + dim*Nij*m]*uj;
-                    drbf5 = f2ij[1 + dim*(lk + s) + dim*Nij*m]*uj;
-                    drbf6 = f2ij[2 + dim*(lk + s) + dim*Nij*m]*uj;     
-
-                    for (int p=0; p <nabf1; p++) {
-                        eijk = rbf*abf[p];
-                        fj1 = drbf1*abf[p] + rbf*dabf1[p];
-                        fj2 = drbf2*abf[p] + rbf*dabf2[p];
-                        fj3 = drbf3*abf[p] + rbf*dabf3[p];
-                        fk1 = drbf4*abf[p] + rbf*dabf4[p];
-                        fk2 = drbf5*abf[p] + rbf*dabf5[p];
-                        fk3 = drbf6*abf[p] + rbf*dabf6[p];
-
-                        n = p + (nabf1)*m;
-                        nijk = natom*((elemindex[typej + typek*nelements] - 1) + nelements2*typei + nelements2*nelements*n);
-                        eatom[i + nijk] += eijk;
-
-                        nijk3 = 3*i + 3*nijk;                        
-                        fatom[0 + nijk3] += fj1 + fk1;
-                        fatom[1 + nijk3] += fj2 + fk2;
-                        fatom[2 + nijk3] += fj3 + fk3;
-
-                        nijk3 = 3*j + 3*nijk;    
-                        fatom[0 + nijk3] -= fj1;
-                        fatom[1 + nijk3] -= fj2;
-                        fatom[2 + nijk3] -= fj3;
-
-                        nijk3 = 3*k + 3*nijk;    
-                        fatom[0 + nijk3] -= fk1;   
-                        fatom[1 + nijk3] -= fk2;   
-                        fatom[2 + nijk3] -= fk3;                           
-                    }                    
-                }
-            }
+        for (int p=0; p <nabf1; p++) {
+          abf[p] = cos(p*theta);        
+          tm = -p*sin(p*theta)*dtheta;          
+          dabf1[p] = tm*dct1;
+          dabf2[p] = tm*dct2;
+          dabf3[p] = tm*dct3;
+          dabf4[p] = tm*dct4;
+          dabf5[p] = tm*dct5;
+          dabf6[p] = tm*dct6;    
         }
+
+        for (int m=0; m<nrbf; m++) {
+          uj = e2ij[lj + s + Nij*m];
+          uk = e2ij[lk + s + Nij*m];
+          rbf = uj*uk;
+          drbf1 = f2ij[0 + dim*(lj + s) + dim*Nij*m]*uk;
+          drbf2 = f2ij[1 + dim*(lj + s) + dim*Nij*m]*uk;
+          drbf3 = f2ij[2 + dim*(lj + s) + dim*Nij*m]*uk;                            
+          drbf4 = f2ij[0 + dim*(lk + s) + dim*Nij*m]*uj;
+          drbf5 = f2ij[1 + dim*(lk + s) + dim*Nij*m]*uj;
+          drbf6 = f2ij[2 + dim*(lk + s) + dim*Nij*m]*uj;   
+
+          for (int p=0; p <nabf1; p++) {
+            eijk = rbf*abf[p];
+            fj1 = drbf1*abf[p] + rbf*dabf1[p];
+            fj2 = drbf2*abf[p] + rbf*dabf2[p];
+            fj3 = drbf3*abf[p] + rbf*dabf3[p];
+            fk1 = drbf4*abf[p] + rbf*dabf4[p];
+            fk2 = drbf5*abf[p] + rbf*dabf5[p];
+            fk3 = drbf6*abf[p] + rbf*dabf6[p];
+
+            n = p + (nabf1)*m;
+            nijk = natom*((elemindex[typej + typek*nelements] - 1) + nelements2*typei + nelements2*nelements*n);
+            eatom[i + nijk] += eijk;
+
+            nijk3 = 3*i + 3*nijk;            
+            fatom[0 + nijk3] += fj1 + fk1;
+            fatom[1 + nijk3] += fj2 + fk2;
+            fatom[2 + nijk3] += fj3 + fk3;
+
+            nijk3 = 3*j + 3*nijk;  
+            fatom[0 + nijk3] -= fj1;
+            fatom[1 + nijk3] -= fj2;
+            fatom[2 + nijk3] -= fj3;
+
+            nijk3 = 3*k + 3*nijk;  
+            fatom[0 + nijk3] -= fk1;   
+            fatom[1 + nijk3] -= fk2;   
+            fatom[2 + nijk3] -= fk3;               
+          }          
+        }
+      }
     }
+  }
 }
 
 void CPOD::poddesc(double *eatom1, double *fatom1, double *eatom2, double *fatom2, double *eatom3, 
-            double *fatom3, double *rij, double *Phi, double *besselparams, double *tmpmem, double rin, 
-            double rcut, int *pairnumsum, int *atomtype, int *ai, int *aj, int *ti, int *tj, int *elemindex, 
-            int *pdegree, int nbesselpars, int nrbf2, int nrbf3, int nabf, int nelements, int Nij, int natom)
-{       
-    int nrbf = PODMAX(nrbf2, nrbf3);
-    int ns = pdegree[0]*nbesselpars + pdegree[1];
-    
-    double *e2ij = &tmpmem[0]; // Nij*nrbf
-    double *f2ij = &tmpmem[Nij*nrbf]; // dim*Nij*nrbf
-    double *e2ijt = &tmpmem[4*Nij*nrbf]; // Nij*ns
-    double *f2ijt = &tmpmem[4*Nij*nrbf+Nij*ns]; // dim*Nij*ns    
+      double *fatom3, double *rij, double *Phi, double *besselparams, double *tmpmem, double rin, 
+      double rcut, int *pairnumsum, int *atomtype, int *ai, int *aj, int *ti, int *tj, int *elemindex, 
+      int *pdegree, int nbesselpars, int nrbf2, int nrbf3, int nabf, int nelements, int Nij, int natom)
+{     
+  int nrbf = PODMAX(nrbf2, nrbf3);
+  int ns = pdegree[0]*nbesselpars + pdegree[1];
+  
+  double *e2ij = &tmpmem[0]; // Nij*nrbf
+  double *f2ij = &tmpmem[Nij*nrbf]; // dim*Nij*nrbf
+  double *e2ijt = &tmpmem[4*Nij*nrbf]; // Nij*ns
+  double *f2ijt = &tmpmem[4*Nij*nrbf+Nij*ns]; // dim*Nij*ns  
 
-    // orthogonal radial basis functions
-    this->podradialbasis(e2ijt, f2ijt, rij, besselparams, rin, rcut-rin, pdegree[0], pdegree[1], nbesselpars, Nij);
-    this->podMatMul(e2ij, e2ijt, Phi, Nij, ns, nrbf);
-    this->podMatMul(f2ij, f2ijt, Phi, 3*Nij, ns, nrbf);
+  // orthogonal radial basis functions
 
-    // one-body descriptors
-    this->pod1body(eatom1, fatom1, atomtype, nelements, natom);
+  this->podradialbasis(e2ijt, f2ijt, rij, besselparams, rin, rcut-rin, pdegree[0], pdegree[1], nbesselpars, Nij);
+  this->podMatMul(e2ij, e2ijt, Phi, Nij, ns, nrbf);
+  this->podMatMul(f2ij, f2ijt, Phi, 3*Nij, ns, nrbf);
 
-    // two-body descriptors
-    this->podtally2b(eatom2, fatom2, e2ij, f2ij, ai, aj, ti, tj, elemindex, nelements, nrbf2, natom, Nij);   
-    
-    // three-body descriptors
-    this->pod3body(eatom3, fatom3, rij, e2ij, f2ij, &tmpmem[4*Nij*nrbf], elemindex, pairnumsum, 
-             ai, aj, ti, tj, nrbf3, nabf, nelements, natom, Nij);            
+  // one-body descriptors
+
+  this->pod1body(eatom1, fatom1, atomtype, nelements, natom);
+
+  // two-body descriptors
+
+  this->podtally2b(eatom2, fatom2, e2ij, f2ij, ai, aj, ti, tj, elemindex, nelements, nrbf2, natom, Nij);   
+  
+  // three-body descriptors
+
+  this->pod3body(eatom3, fatom3, rij, e2ij, f2ij, &tmpmem[4*Nij*nrbf], elemindex, pairnumsum, 
+       ai, aj, ti, tj, nrbf3, nabf, nelements, natom, Nij);      
 }
 
-/****************************************************************************************************************/
-
 void snapBuildIndexList(int *idx_max, int *idxz, int *idxz_block, int *idxb, int *idxb_block, int *idxu_block, 
-        int *idxcg_block, int twojmax)
+    int *idxcg_block, int twojmax)
 {
   // index list for cglist
 
@@ -1375,114 +1406,112 @@ void snapBuildIndexList(int *idx_max, int *idxz, int *idxz_block, int *idxb, int
 
   int idxcg_count = 0;
   for(int j1 = 0; j1 <= twojmax; j1++)
-    for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2) {
-        idxcg_block[j + j2*jdim + j1*jdim*jdim] = idxcg_count;  
-        for (int m1 = 0; m1 <= j1; m1++)
-          for (int m2 = 0; m2 <= j2; m2++)
-            idxcg_count++;
-      }
+  for(int j2 = 0; j2 <= j1; j2++)
+    for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2) {
+    idxcg_block[j + j2*jdim + j1*jdim*jdim] = idxcg_count;  
+    for (int m1 = 0; m1 <= j1; m1++)
+      for (int m2 = 0; m2 <= j2; m2++)
+      idxcg_count++;
+    }
   idx_max[0] = idxcg_count;
-          
+      
   int idxu_count = 0;
 
   for(int j = 0; j <= twojmax; j++) {
-    idxu_block[j] = idxu_count;
-    for(int mb = 0; mb <= j; mb++)
-      for(int ma = 0; ma <= j; ma++)
-        idxu_count++;
+  idxu_block[j] = idxu_count;
+  for(int mb = 0; mb <= j; mb++)
+    for(int ma = 0; ma <= j; ma++)
+    idxu_count++;
   }
-  //idxu_max = idxu_count;
   idx_max[1] = idxu_count;
   
   // index list for beta and B
 
   int idxb_count = 0;
   for(int j1 = 0; j1 <= twojmax; j1++)
-    for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2)
-        if (j >= j1) idxb_count++;
+  for(int j2 = 0; j2 <= j1; j2++)
+    for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2)
+    if (j >= j1) idxb_count++;
 
   int idxb_max = idxb_count;
   idx_max[2] = idxb_max;
 
   idxb_count = 0;
   for(int j1 = 0; j1 <= twojmax; j1++)
-    for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2)
-        if (j >= j1) {
-          idxb[idxb_count*3 + 0] = j1;
-          idxb[idxb_count*3 + 1] = j2;
-          idxb[idxb_count*3 + 2] = j;  
-          idxb_count++;
-        }
+  for(int j2 = 0; j2 <= j1; j2++)
+    for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2)
+    if (j >= j1) {
+      idxb[idxb_count*3 + 0] = j1;
+      idxb[idxb_count*3 + 1] = j2;
+      idxb[idxb_count*3 + 2] = j;  
+      idxb_count++;
+    }
   
   idxb_count = 0;
   for(int j1 = 0; j1 <= twojmax; j1++)
-    for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2) {
-        if (j >= j1) {
-          idxb_block[j + j2*jdim + j1*jdim*jdim] = idxb_count;    
-          idxb_count++;
-        }
-      }
+  for(int j2 = 0; j2 <= j1; j2++)
+    for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2) {
+    if (j >= j1) {
+      idxb_block[j + j2*jdim + j1*jdim*jdim] = idxb_count;  
+      idxb_count++;
+    }
+    }
 
   // index list for zlist
 
   int idxz_count = 0;
 
   for(int j1 = 0; j1 <= twojmax; j1++)
-    for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2)
-        for (int mb = 0; 2*mb <= j; mb++)
-          for (int ma = 0; ma <= j; ma++)
-            idxz_count++;
+  for(int j2 = 0; j2 <= j1; j2++)
+    for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2)
+    for (int mb = 0; 2*mb <= j; mb++)
+      for (int ma = 0; ma <= j; ma++)
+      idxz_count++;
 
   int idxz_max = idxz_count;
   idx_max[3] = idxz_max;
 
   idxz_count = 0;
   for(int j1 = 0; j1 <= twojmax; j1++)
-    for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2) {
-        idxz_block[j + j2*jdim + j1*jdim*jdim] = idxz_count;    
+  for(int j2 = 0; j2 <= j1; j2++)
+    for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2) {
+    idxz_block[j + j2*jdim + j1*jdim*jdim] = idxz_count;  
 
-        for (int mb = 0; 2*mb <= j; mb++)
-          for (int ma = 0; ma <= j; ma++) {
+    for (int mb = 0; 2*mb <= j; mb++)
+      for (int ma = 0; ma <= j; ma++) {
 
-            idxz[idxz_count*10 + 0] = j1;
-            idxz[idxz_count*10 + 1] = j2;
-            idxz[idxz_count*10 + 2] = j;
-            idxz[idxz_count*10 + 3] = PODMAX(0, (2 * ma - j - j2 + j1) / 2);
-            idxz[idxz_count*10 + 4] = (2 * ma - j - (2 * idxz[idxz_count*10 + 3] - j1) + j2) / 2;
-            idxz[idxz_count*10 + 5] = PODMIN(j1, (2 * ma - j + j2 + j1) / 2) - idxz[idxz_count*10 + 3] + 1;
-            idxz[idxz_count*10 + 6] = PODMAX(0, (2 * mb - j - j2 + j1) / 2);
-            idxz[idxz_count*10 + 7] = (2 * mb - j - (2 * idxz[idxz_count*10 + 6] - j1) + j2) / 2;
-            idxz[idxz_count*10 + 8] = PODMIN(j1, (2 * mb - j + j2 + j1) / 2) - idxz[idxz_count*10 + 6] + 1;
-            // apply to z(j1,j2,j,ma,mb) to unique element of y(j)
+      idxz[idxz_count*10 + 0] = j1;
+      idxz[idxz_count*10 + 1] = j2;
+      idxz[idxz_count*10 + 2] = j;
+      idxz[idxz_count*10 + 3] = PODMAX(0, (2 * ma - j - j2 + j1) / 2);
+      idxz[idxz_count*10 + 4] = (2 * ma - j - (2 * idxz[idxz_count*10 + 3] - j1) + j2) / 2;
+      idxz[idxz_count*10 + 5] = PODMIN(j1, (2 * ma - j + j2 + j1) / 2) - idxz[idxz_count*10 + 3] + 1;
+      idxz[idxz_count*10 + 6] = PODMAX(0, (2 * mb - j - j2 + j1) / 2);
+      idxz[idxz_count*10 + 7] = (2 * mb - j - (2 * idxz[idxz_count*10 + 6] - j1) + j2) / 2;
+      idxz[idxz_count*10 + 8] = PODMIN(j1, (2 * mb - j + j2 + j1) / 2) - idxz[idxz_count*10 + 6] + 1;
 
-            const int jju = idxu_block[j] + (j+1)*mb + ma;
-            idxz[idxz_count*10 + 9] = jju;
-              
-            idxz_count++;
-          }
+      const int jju = idxu_block[j] + (j+1)*mb + ma;
+      idxz[idxz_count*10 + 9] = jju;
+        
+      idxz_count++;
       }
+    }
 };
 
 void snapInitRootpqArray(double *rootpqarray, int twojmax)
 {
   int jdim = twojmax + 1;
   for (int p = 1; p <= twojmax; p++)
-    for (int q = 1; q <= twojmax; q++)
-      rootpqarray[p*jdim + q] = sqrt(((double) p)/q);
+  for (int q = 1; q <= twojmax; q++)
+    rootpqarray[p*jdim + q] = sqrt(((double) p)/q);
 };
 
 double snapDeltacg(double *factorial, int j1, int j2, int j)
 {
   double sfaccg = factorial[(j1 + j2 + j) / 2 + 1];
   return sqrt(factorial[(j1 + j2 - j) / 2] *
-              factorial[(j1 - j2 + j) / 2] *
-              factorial[(-j1 + j2 + j) / 2] / sfaccg);
+        factorial[(j1 - j2 + j) / 2] *
+        factorial[(-j1 + j2 + j) / 2] / sfaccg);
 };
 
 void snapInitClebschGordan(double *cglist, double *factorial, int twojmax)
@@ -1493,133 +1522,133 @@ void snapInitClebschGordan(double *cglist, double *factorial, int twojmax)
 
   int idxcg_count = 0;
   for(int j1 = 0; j1 <= twojmax; j1++)
-    for(int j2 = 0; j2 <= j1; j2++)
-      for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2) {
-        for (int m1 = 0; m1 <= j1; m1++) {
-          aa2 = 2 * m1 - j1;
+  for(int j2 = 0; j2 <= j1; j2++)
+    for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2) {
+    for (int m1 = 0; m1 <= j1; m1++) {
+      aa2 = 2 * m1 - j1;
 
-          for (int m2 = 0; m2 <= j2; m2++) {
+      for (int m2 = 0; m2 <= j2; m2++) {
 
-            bb2 = 2 * m2 - j2;
-            m = (aa2 + bb2 + j) / 2;
+      bb2 = 2 * m2 - j2;
+      m = (aa2 + bb2 + j) / 2;
 
-            if(m < 0 || m > j) {
-              cglist[idxcg_count] = 0.0;
-              idxcg_count++;
-              continue;
-            }
-
-            sum = 0.0;
-
-            for (int z = PODMAX(0, PODMAX(-(j - j2 + aa2)
-                                    / 2, -(j - j1 - bb2) / 2));
-                 z <= PODMIN((j1 + j2 - j) / 2,
-                          PODMIN((j1 - aa2) / 2, (j2 + bb2) / 2));
-                 z++) {
-              ifac = z % 2 ? -1 : 1;
-              sum += ifac /
-                (factorial[z] *
-                 factorial[(j1 + j2 - j) / 2 - z] *
-                 factorial[(j1 - aa2) / 2 - z] *
-                 factorial[(j2 + bb2) / 2 - z] *
-                 factorial[(j - j2 + aa2) / 2 + z] *
-                 factorial[(j - j1 - bb2) / 2 + z]);
-            }
-
-            cc2 = 2 * m - j;
-            dcg = snapDeltacg(factorial, j1, j2, j);
-            sfaccg = sqrt(factorial[(j1 + aa2) / 2] *
-                          factorial[(j1 - aa2) / 2] *
-                          factorial[(j2 + bb2) / 2] *
-                          factorial[(j2 - bb2) / 2] *
-                          factorial[(j  + cc2) / 2] *
-                          factorial[(j  - cc2) / 2] *
-                          (j + 1));
-
-            cglist[idxcg_count] = sum * dcg * sfaccg;
-            idxcg_count++;
-          }
-        }
+      if(m < 0 || m > j) {
+        cglist[idxcg_count] = 0.0;
+        idxcg_count++;
+        continue;
       }
+
+      sum = 0.0;
+
+      for (int z = PODMAX(0, PODMAX(-(j - j2 + aa2)
+                  / 2, -(j - j1 - bb2) / 2));
+         z <= PODMIN((j1 + j2 - j) / 2,
+              PODMIN((j1 - aa2) / 2, (j2 + bb2) / 2));
+         z++) {
+        ifac = z % 2 ? -1 : 1;
+        sum += ifac /
+        (factorial[z] *
+         factorial[(j1 + j2 - j) / 2 - z] *
+         factorial[(j1 - aa2) / 2 - z] *
+         factorial[(j2 + bb2) / 2 - z] *
+         factorial[(j - j2 + aa2) / 2 + z] *
+         factorial[(j - j1 - bb2) / 2 + z]);
+      }
+
+      cc2 = 2 * m - j;
+      dcg = snapDeltacg(factorial, j1, j2, j);
+      sfaccg = sqrt(factorial[(j1 + aa2) / 2] *
+              factorial[(j1 - aa2) / 2] *
+              factorial[(j2 + bb2) / 2] *
+              factorial[(j2 - bb2) / 2] *
+              factorial[(j  + cc2) / 2] *
+              factorial[(j  - cc2) / 2] *
+              (j + 1));
+
+      cglist[idxcg_count] = sum * dcg * sfaccg;
+      idxcg_count++;
+      }
+    }
+    }
 }
 
 void snapInitSna(double *rootpqarray, double *cglist, double *factorial, int *idx_max, int *idxz, 
-      int *idxz_block, int *idxb, int *idxb_block, int *idxu_block, int *idxcg_block, int twojmax)
+    int *idxz_block, int *idxb, int *idxb_block, int *idxu_block, int *idxcg_block, int twojmax)
 {
-    snapBuildIndexList(idx_max, idxz, idxz_block, idxb, 
-            idxb_block, idxu_block, idxcg_block, twojmax);
-    
-    snapInitRootpqArray(rootpqarray, twojmax);
-    snapInitClebschGordan(cglist, factorial, twojmax);        
+  snapBuildIndexList(idx_max, idxz, idxz_block, idxb, 
+      idxb_block, idxu_block, idxcg_block, twojmax);
+  
+  snapInitRootpqArray(rootpqarray, twojmax);
+  snapInitClebschGordan(cglist, factorial, twojmax);    
 }
 
 void CPOD::snapSetup(int twojmax, int ntypes)
 {
-    int backend = 1;
-    sna.twojmax = twojmax;
-    sna.ntypes = ntypes;
-    
-    int jdim = twojmax + 1;    
-    int jdimpq = twojmax + 2;  
-    
-    TemplateMalloc(&sna.map, ntypes+1, backend);
-    TemplateMalloc(&sna.idxcg_block, jdim*jdim*jdim, backend);
-    TemplateMalloc(&sna.idxz_block, jdim*jdim*jdim, backend);
-    TemplateMalloc(&sna.idxb_block, jdim*jdim*jdim, backend);
-    TemplateMalloc(&sna.idxu_block, jdim, backend);   
-    TemplateMalloc(&sna.idx_max, 5, backend);     
-    
-    int idxb_count = 0;
-    for(int j1 = 0; j1 <= twojmax; j1++)
-      for(int j2 = 0; j2 <= j1; j2++)
-        for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2)
-          if (j >= j1) idxb_count++;
-    
-    int idxz_count = 0;
-    for(int j1 = 0; j1 <= twojmax; j1++)
-      for(int j2 = 0; j2 <= j1; j2++)
-        for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2)
-          for (int mb = 0; 2*mb <= j; mb++)
-            for (int ma = 0; ma <= j; ma++)
-              idxz_count++;
-    
-    int idxcg_count = 0;
-    for(int j1 = 0; j1 <= twojmax; j1++)
-        for(int j2 = 0; j2 <= j1; j2++)
-            for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2) {
-                for (int m1 = 0; m1 <= j1; m1++)
-                  for (int m2 = 0; m2 <= j2; m2++)
-                    idxcg_count++;
-            }
+  int backend = 1;
+  sna.twojmax = twojmax;
+  sna.ntypes = ntypes;
+  
+  int jdim = twojmax + 1;  
+  int jdimpq = twojmax + 2;  
+  
+  TemplateMalloc(&sna.map, ntypes+1, backend);
+  TemplateMalloc(&sna.idxcg_block, jdim*jdim*jdim, backend);
+  TemplateMalloc(&sna.idxz_block, jdim*jdim*jdim, backend);
+  TemplateMalloc(&sna.idxb_block, jdim*jdim*jdim, backend);
+  TemplateMalloc(&sna.idxu_block, jdim, backend);   
+  TemplateMalloc(&sna.idx_max, 5, backend);   
+  
+  int idxb_count = 0;
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+    for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2)
+      if (j >= j1) idxb_count++;
+  
+  int idxz_count = 0;
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+    for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2)
+      for (int mb = 0; 2*mb <= j; mb++)
+      for (int ma = 0; ma <= j; ma++)
+        idxz_count++;
+  
+  int idxcg_count = 0;
+  for(int j1 = 0; j1 <= twojmax; j1++)
+    for(int j2 = 0; j2 <= j1; j2++)
+      for(int j = j1 - j2; j <= PODMIN(twojmax, j1 + j2); j += 2) {
+        for (int m1 = 0; m1 <= j1; m1++)
+          for (int m2 = 0; m2 <= j2; m2++)
+          idxcg_count++;
+      }
    
-    TemplateMalloc(&sna.idxz, idxz_count*10, backend);        
-    TemplateMalloc(&sna.idxb, idxb_count*3, backend);        
+  TemplateMalloc(&sna.idxz, idxz_count*10, backend);    
+  TemplateMalloc(&sna.idxb, idxb_count*3, backend);    
+  
+  TemplateMalloc(&sna.rcutsq, (ntypes+1)*(ntypes+1), backend);
+  TemplateMalloc(&sna.radelem, ntypes+1, backend);
+  TemplateMalloc(&sna.wjelem, ntypes+1, backend);
     
-    TemplateMalloc(&sna.rcutsq, (ntypes+1)*(ntypes+1), backend);
-    TemplateMalloc(&sna.radelem, ntypes+1, backend);
-    TemplateMalloc(&sna.wjelem, ntypes+1, backend);
-        
-    TemplateMalloc(&sna.rootpqarray, jdimpq*jdimpq, backend);      
-    TemplateMalloc(&sna.cglist, idxcg_count, backend);        
-    TemplateMalloc(&sna.bzero, jdim, backend); 
-    TemplateMalloc(&sna.fac, 168, backend); 
-        
-    for (int i=0; i<jdimpq*jdimpq; i++)
-        sna.rootpqarray[i] = 0;
+  TemplateMalloc(&sna.rootpqarray, jdimpq*jdimpq, backend);    
+  TemplateMalloc(&sna.cglist, idxcg_count, backend);    
+  TemplateMalloc(&sna.bzero, jdim, backend); 
+  TemplateMalloc(&sna.fac, 168, backend); 
     
-    double facn = 1.0;
-    for (int i=0; i<168; i++) {
-        sna.fac[i] = facn;
-        facn = facn*(i+1);
-    }
-    
-    snapInitSna(sna.rootpqarray, sna.cglist, sna.fac, sna.idx_max, sna.idxz, 
-        sna.idxz_block, sna.idxb, sna.idxb_block, sna.idxu_block, sna.idxcg_block, sna.twojmax);    
+  for (int i=0; i<jdimpq*jdimpq; i++)
+    sna.rootpqarray[i] = 0;
+  
+  double facn = 1.0;
+  for (int i=0; i<168; i++) {
+    sna.fac[i] = facn;
+    facn = facn*(i+1);
+  }
+  
+  snapInitSna(sna.rootpqarray, sna.cglist, sna.fac, sna.idx_max, sna.idxz, 
+    sna.idxz_block, sna.idxb, sna.idxb_block, sna.idxu_block, sna.idxcg_block, sna.twojmax);  
 
-    sna.idxcg_max = sna.idx_max[0];
-    sna.idxu_max = sna.idx_max[1];
-    sna.idxb_max = sna.idx_max[2];
-    sna.idxz_max = sna.idx_max[3];        
+  sna.idxcg_max = sna.idx_max[0];
+  sna.idxu_max = sna.idx_max[1];
+  sna.idxb_max = sna.idx_max[2];
+  sna.idxz_max = sna.idx_max[3];    
 }
 
 void CPOD::InitSnap()
@@ -1632,19 +1661,19 @@ void CPOD::InitSnap()
   int twojmax = pod.snaptwojmax;
   int ntypes = pod.nelements;
   int chemflag = pod.snapchemflag;
-        
+    
   int backend=1;  
   int bzeroflag = 0;  
   int switchflag = 1;
   int wselfallflag = 0; 
   int bnormflag = chemflag; 
   double wself=1.0;  
-              
+        
   // Calculate maximum cutoff for all elements
   double rcutmax = 0.0;
   for (int ielem = 0; ielem < ntypes; ielem++)
-    rcutmax = PODMAX(2.0*elemradius[ielem]*rcutfac,rcutmax);
-      
+  rcutmax = PODMAX(2.0*elemradius[ielem]*rcutfac,rcutmax);
+    
   this->snapSetup(twojmax, ntypes);  
   TemplateCopytoDevice(&sna.radelem[1], elemradius, ntypes, backend);
   TemplateCopytoDevice(&sna.wjelem[1], elemweight, ntypes, backend);  
@@ -1652,32 +1681,32 @@ void CPOD::InitSnap()
   
   double cutsq[100];
   for (int i=0; i<ntypes; i++)
-      for (int j=0; j<ntypes; j++) {
-          double cut = (elemradius[i] + elemradius[j])*rcutfac;
-          cutsq[j+1 + (i+1)*(ntypes+1)] = cut*cut;
-      }
+    for (int j=0; j<ntypes; j++) {
+      double cut = (elemradius[i] + elemradius[j])*rcutfac;
+      cutsq[j+1 + (i+1)*(ntypes+1)] = cut*cut;
+    }
   TemplateCopytoDevice(sna.rcutsq, cutsq, (ntypes+1)*(ntypes+1), backend);  
   
   if (bzeroflag) {
-    double www = wself*wself*wself;
-    double bzero[100];
-    for (int j = 0; j <= twojmax; j++)
-      if (bnormflag)
-        bzero[j] = www;
-      else
-        bzero[j] = www*(j+1);
-    TemplateCopytoDevice(sna.bzero, bzero, twojmax+1, backend);
+  double www = wself*wself*wself;
+  double bzero[100];
+  for (int j = 0; j <= twojmax; j++)
+    if (bnormflag)
+    bzero[j] = www;
+    else
+    bzero[j] = www*(j+1);
+  TemplateCopytoDevice(sna.bzero, bzero, twojmax+1, backend);
   }
   
   int nelements = ntypes;
-  if (!chemflag)    
-    nelements = 1;
+  if (!chemflag)  
+  nelements = 1;
   
-  sna.nelements = nelements;    
+  sna.nelements = nelements;  
   sna.ndoubles = nelements*nelements;   // number of multi-element pairs
-  sna.ntriples = nelements*nelements*nelements;   // number of multi-element triplets      
+  sna.ntriples = nelements*nelements*nelements;   // number of multi-element triplets    
   sna.bnormflag = bnormflag;
-  sna.chemflag = chemflag;    
+  sna.chemflag = chemflag;  
   sna.switchflag = switchflag;
   sna.bzeroflag = bzeroflag;
   sna.wselfallflag = wselfallflag;
@@ -1685,14 +1714,14 @@ void CPOD::InitSnap()
   sna.rmin0 = rmin0;
   sna.rfac0 = rfac0;
   sna.rcutfac = rcutfac;
-  sna.rcutmax = rcutmax;      
+  sna.rcutmax = rcutmax;    
   sna.ncoeff = sna.idxb_max*sna.ntriples;
 }
 
 void CPOD::snapComputeUlist(double *Sr, double *Si, double *dSr, double *dSi, double *rootpqarray, double *rij, 
-        double *wjelem, double *radelem, double rmin0, double rfac0, double rcutfac, int *idxu_block,  
-        int *ti, int *tj, int twojmax, int idxu_max, int ijnum, int switch_flag)                
-{    
+    double *wjelem, double *radelem, double rmin0, double rfac0, double rcutfac, int *idxu_block,  
+    int *ti, int *tj, int twojmax, int idxu_max, int ijnum, int switch_flag)        
+{  
   double *Srx = &dSr[0];  
   double *Sry = &dSr[idxu_max*ijnum];  
   double *Srz = &dSr[2*idxu_max*ijnum];  
@@ -1700,1779 +1729,1691 @@ void CPOD::snapComputeUlist(double *Sr, double *Si, double *dSr, double *dSi, do
   double *Siy = &dSi[idxu_max*ijnum];  
   double *Siz = &dSi[2*idxu_max*ijnum];  
 
-  for(int ij=0; ij<ijnum; ij++) {        
-    double x = rij[ij*3+0];
-    double y = rij[ij*3+1];
-    double z = rij[ij*3+2];
-    double rsq = x * x + y * y + z * z;
-    double r = sqrt(rsq);
-    double rinv = 1.0 / r;
-    double ux = x * rinv;
-    double uy = y * rinv;
-    double uz = z * rinv;
+  for(int ij=0; ij<ijnum; ij++) {    
+  double x = rij[ij*3+0];
+  double y = rij[ij*3+1];
+  double z = rij[ij*3+2];
+  double rsq = x * x + y * y + z * z;
+  double r = sqrt(rsq);
+  double rinv = 1.0 / r;
+  double ux = x * rinv;
+  double uy = y * rinv;
+  double uz = z * rinv;
 
-    double rcutij = (radelem[ti[ij]]+radelem[tj[ij]])*rcutfac; //(radelem[type[ii]]+radelem[type[jj]])*rcutfac;
-    double rscale0 = rfac0 * M_PI / (rcutij - rmin0);
-    double theta0 = (r - rmin0) * rscale0;
-    double z0 = r / tan(theta0);                
-    double dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq;
-            
-    double sfac = 0.0, dsfac = 0.0;        
-    if (switch_flag == 0) {
-        sfac = 1.0;
-        dsfac = 0.0;
+  double rcutij = (radelem[ti[ij]]+radelem[tj[ij]])*rcutfac;
+  double rscale0 = rfac0 * M_PI / (rcutij - rmin0);
+  double theta0 = (r - rmin0) * rscale0;
+  double z0 = r / tan(theta0);        
+  double dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq;
+      
+  double sfac = 0.0, dsfac = 0.0;    
+  if (switch_flag == 0) {
+    sfac = 1.0;
+    dsfac = 0.0;
+  }
+  else if (switch_flag == 1) {
+    if (r <= rmin0) {
+      sfac = 1.0;
+      dsfac = 0.0;
     }
-    else if (switch_flag == 1) {
-        if (r <= rmin0) {
-            sfac = 1.0;
-            dsfac = 0.0;
-        }
-        else if(r > rcutij) {
-            sfac = 0.0;
-            dsfac = 0.0;
-        }
-        else {
-            double rcutfac0 = M_PI / (rcutij - rmin0);
-            sfac =  0.5 * (cos((r - rmin0) * rcutfac0) + 1.0);   
-            dsfac = -0.5 * sin((r - rmin0) * rcutfac0) * rcutfac0;                    
-//             double y = (r - rmin0)/(rcutij - rmin0);    
-//             double y2 = y*y;
-//             double y3 = 1.0 - y2*y;
-//             double y4 = y3*y3 + 1e-6;
-//             double y5 = pow(y4, 0.5);
-//             double y6 = exp(-1.0/y5);
-//             double y7 = pow(y4, 1.5);
-//             sfac = y6/exp(-1.0);
-//             dsfac = ((3.0/((rcutij - rmin0)*exp(-1.0)))*(y2)*y6*(y*y2 - 1.0))/y7;            
-        }
-    } 
-    sfac *= wjelem[tj[ij]];
-    dsfac *= wjelem[tj[ij]];
-
-    //sfac = 1.0; 
-    //dsfac = 0.0;
-    
-    double r0inv, dr0invdr;
-    double a_r, a_i, b_r, b_i;
-    double da_r[3], da_i[3], db_r[3], db_i[3];
-    double dz0[3], dr0inv[3];
-    double rootpq;
-    int jdim = twojmax + 1;
+    else if(r > rcutij) {
+      sfac = 0.0;
+      dsfac = 0.0;
+    }
+    else {
+      double rcutfac0 = M_PI / (rcutij - rmin0);
+      sfac =  0.5 * (cos((r - rmin0) * rcutfac0) + 1.0);   
+      dsfac = -0.5 * sin((r - rmin0) * rcutfac0) * rcutfac0;            
+    }
+  } 
+  sfac *= wjelem[tj[ij]];
+  dsfac *= wjelem[tj[ij]];
   
-    r0inv = 1.0 / sqrt(r * r + z0 * z0);
-    a_r = r0inv * z0;
-    a_i = -r0inv * z;
-    b_r = r0inv * y;
-    b_i = -r0inv * x;
+  double r0inv, dr0invdr;
+  double a_r, a_i, b_r, b_i;
+  double da_r[3], da_i[3], db_r[3], db_i[3];
+  double dz0[3], dr0inv[3];
+  double rootpq;
+  int jdim = twojmax + 1;
+  
+  r0inv = 1.0 / sqrt(r * r + z0 * z0);
+  a_r = r0inv * z0;
+  a_i = -r0inv * z;
+  b_r = r0inv * y;
+  b_i = -r0inv * x;
 
-    dr0invdr = -pow(r0inv, 3.0) * (r + z0 * dz0dr);
+  dr0invdr = -pow(r0inv, 3.0) * (r + z0 * dz0dr);
 
-    dr0inv[0] = dr0invdr * ux;
-    dr0inv[1] = dr0invdr * uy;
-    dr0inv[2] = dr0invdr * uz;
+  dr0inv[0] = dr0invdr * ux;
+  dr0inv[1] = dr0invdr * uy;
+  dr0inv[2] = dr0invdr * uz;
 
-    dz0[0] = dz0dr * ux;
-    dz0[1] = dz0dr * uy;
-    dz0[2] = dz0dr * uz;
+  dz0[0] = dz0dr * ux;
+  dz0[1] = dz0dr * uy;
+  dz0[2] = dz0dr * uz;
 
-    for (int k = 0; k < 3; k++) {
-        da_r[k] = dz0[k] * r0inv + z0 * dr0inv[k];
-        da_i[k] = -z * dr0inv[k];
-    }
-    da_i[2] += -r0inv;
+  for (int k = 0; k < 3; k++) {
+    da_r[k] = dz0[k] * r0inv + z0 * dr0inv[k];
+    da_i[k] = -z * dr0inv[k];
+  }
+  da_i[2] += -r0inv;
 
-    for (int k = 0; k < 3; k++) {
-        db_r[k] = y * dr0inv[k];
-        db_i[k] = -x * dr0inv[k];
-    }
-    db_i[0] += -r0inv;
-    db_r[1] += r0inv;
+  for (int k = 0; k < 3; k++) {
+    db_r[k] = y * dr0inv[k];
+    db_i[k] = -x * dr0inv[k];
+  }
+  db_i[0] += -r0inv;
+  db_r[1] += r0inv;
+  
+  Sr[ij+0*ijnum] = 1.0;
+  Si[ij+0*ijnum] = 0.0;
+  Srx[ij+0*ijnum] = 0.0;
+  Six[ij+0*ijnum] = 0.0;
+  Sry[ij+0*ijnum] = 0.0;
+  Siy[ij+0*ijnum] = 0.0;
+  Srz[ij+0*ijnum] = 0.0;
+  Siz[ij+0*ijnum] = 0.0;
+  for (int j = 1; j <= twojmax; j++) {
+    int jju = idxu_block[j];
+    int jjup = idxu_block[j-1];
     
-    Sr[ij+0*ijnum] = 1.0;
-    Si[ij+0*ijnum] = 0.0;
-    Srx[ij+0*ijnum] = 0.0;
-    Six[ij+0*ijnum] = 0.0;
-    Sry[ij+0*ijnum] = 0.0;
-    Siy[ij+0*ijnum] = 0.0;
-    Srz[ij+0*ijnum] = 0.0;
-    Siz[ij+0*ijnum] = 0.0;
-    for (int j = 1; j <= twojmax; j++) {
-        int jju = idxu_block[j];
-        int jjup = idxu_block[j-1];
-        
-        // fill in left side of matrix layer from previous layer
-        for (int mb = 0; 2*mb <= j; mb++) {
-            Sr[ij+jju*ijnum] = 0.0;
-            Si[ij+jju*ijnum] = 0.0;
-            Srx[ij+jju*ijnum] = 0.0;
-            Six[ij+jju*ijnum] = 0.0;
-            Sry[ij+jju*ijnum] = 0.0;
-            Siy[ij+jju*ijnum] = 0.0;
-            Srz[ij+jju*ijnum] = 0.0;
-            Siz[ij+jju*ijnum] = 0.0;
-            for (int ma = 0; ma < j; ma++) {
-                rootpq = rootpqarray[(j - ma)*jdim + (j - mb)];
-                int njju = ij+jju*ijnum;
-                int njju1 = ij+(jju+1)*ijnum;
-                int njjup = ij+jjup*ijnum;
-                double u_r = Sr[njjup];
-                double u_i = Si[njjup];
-                double ux_r = Srx[njjup];
-                double ux_i = Six[njjup];
-                double uy_r = Sry[njjup];
-                double uy_i = Siy[njjup];
-                double uz_r = Srz[njjup];
-                double uz_i = Siz[njjup];
+    // fill in left side of matrix layer from previous layer
 
-                Sr[njju] += rootpq * (a_r * u_r + a_i * u_i);
-                Si[njju] += rootpq * (a_r * u_i - a_i * u_r);
-                Srx[njju] += rootpq * (da_r[0] * u_r + da_i[0] * u_i + a_r * ux_r + a_i * ux_i);
-                Six[njju] += rootpq * (da_r[0] * u_i - da_i[0] * u_r + a_r * ux_i - a_i * ux_r);
-                Sry[njju] += rootpq * (da_r[1] * u_r + da_i[1] * u_i + a_r * uy_r + a_i * uy_i);
-                Siy[njju] += rootpq * (da_r[1] * u_i - da_i[1] * u_r + a_r * uy_i - a_i * uy_r);
-                Srz[njju] += rootpq * (da_r[2] * u_r + da_i[2] * u_i + a_r * uz_r + a_i * uz_i);
-                Siz[njju] += rootpq * (da_r[2] * u_i - da_i[2] * u_r + a_r * uz_i - a_i * uz_r);
+    for (int mb = 0; 2*mb <= j; mb++) {
+      Sr[ij+jju*ijnum] = 0.0;
+      Si[ij+jju*ijnum] = 0.0;
+      Srx[ij+jju*ijnum] = 0.0;
+      Six[ij+jju*ijnum] = 0.0;
+      Sry[ij+jju*ijnum] = 0.0;
+      Siy[ij+jju*ijnum] = 0.0;
+      Srz[ij+jju*ijnum] = 0.0;
+      Siz[ij+jju*ijnum] = 0.0;
+      for (int ma = 0; ma < j; ma++) {
+        rootpq = rootpqarray[(j - ma)*jdim + (j - mb)];
+        int njju = ij+jju*ijnum;
+        int njju1 = ij+(jju+1)*ijnum;
+        int njjup = ij+jjup*ijnum;
+        double u_r = Sr[njjup];
+        double u_i = Si[njjup];
+        double ux_r = Srx[njjup];
+        double ux_i = Six[njjup];
+        double uy_r = Sry[njjup];
+        double uy_i = Siy[njjup];
+        double uz_r = Srz[njjup];
+        double uz_i = Siz[njjup];
 
-                rootpq = rootpqarray[(ma + 1)*jdim + (j - mb)];
-                Sr[njju1] = -rootpq * (b_r * u_r + b_i * u_i);
-                Si[njju1] = -rootpq * (b_r * u_i - b_i * u_r);
-                Srx[njju1] = -rootpq * (db_r[0] * u_r + db_i[0] * u_i + b_r * ux_r + b_i * ux_i);
-                Six[njju1] = -rootpq * (db_r[0] * u_i - db_i[0] * u_r + b_r * ux_i - b_i * ux_r);
-                Sry[njju1] = -rootpq * (db_r[1] * u_r + db_i[1] * u_i + b_r * uy_r + b_i * uy_i);
-                Siy[njju1] = -rootpq * (db_r[1] * u_i - db_i[1] * u_r + b_r * uy_i - b_i * uy_r);
-                Srz[njju1] = -rootpq * (db_r[2] * u_r + db_i[2] * u_i + b_r * uz_r + b_i * uz_i);
-                Siz[njju1] = -rootpq * (db_r[2] * u_i - db_i[2] * u_r + b_r * uz_i - b_i * uz_r);
-                jju++;
-                jjup++;
-            }
-            jju++;
-        }
-                   
-        jju = idxu_block[j];
-        jjup = jju+(j+1)*(j+1)-1;
-        int mbpar = 1;
-        for (int mb = 0; 2*mb <= j; mb++) {
-            int mapar = mbpar;
-            for (int ma = 0; ma <= j; ma++) {
-                int njju = ij+jju*ijnum;
-                int njjup = ij+jjup*ijnum;
-                if (mapar == 1) {
-                    Sr[njjup] = Sr[njju];
-                    Si[njjup] = -Si[njju];
-                    if (j%2==1 && mb==(j/2)) {                    
-                    Srx[njjup] =  Srx[njju];
-                    Six[njjup] = -Six[njju];
-                    Sry[njjup] =  Sry[njju];
-                    Siy[njjup] = -Siy[njju];
-                    Srz[njjup] =  Srz[njju];
-                    Siz[njjup] = -Siz[njju];
-                    }
-                } else {
-                    Sr[njjup] = -Sr[njju];
-                    Si[njjup] =  Si[njju];
-                    if (j%2==1 && mb==(j/2)) {
-                    Srx[njjup] = -Srx[njju];
-                    Six[njjup] =  Six[njju];
-                    Sry[njjup] = -Sry[njju];
-                    Siy[njjup] =  Siy[njju];
-                    Srz[njjup] = -Srz[njju];
-                    Siz[njjup] =  Siz[njju];                    
-                    }
-                }
-                mapar = -mapar;
-                jju++;
-                jjup--;
-            }
-            mbpar = -mbpar;
-        }        
-    }        
+        Sr[njju] += rootpq * (a_r * u_r + a_i * u_i);
+        Si[njju] += rootpq * (a_r * u_i - a_i * u_r);
+        Srx[njju] += rootpq * (da_r[0] * u_r + da_i[0] * u_i + a_r * ux_r + a_i * ux_i);
+        Six[njju] += rootpq * (da_r[0] * u_i - da_i[0] * u_r + a_r * ux_i - a_i * ux_r);
+        Sry[njju] += rootpq * (da_r[1] * u_r + da_i[1] * u_i + a_r * uy_r + a_i * uy_i);
+        Siy[njju] += rootpq * (da_r[1] * u_i - da_i[1] * u_r + a_r * uy_i - a_i * uy_r);
+        Srz[njju] += rootpq * (da_r[2] * u_r + da_i[2] * u_i + a_r * uz_r + a_i * uz_i);
+        Siz[njju] += rootpq * (da_r[2] * u_i - da_i[2] * u_r + a_r * uz_i - a_i * uz_r);
 
-    for (int j = 0; j <= twojmax; j++) {
-        int jju = idxu_block[j];
-        for (int mb = 0; 2*mb <= j; mb++)
-          for (int ma = 0; ma <= j; ma++) {
-            int ijk = ij+jju*ijnum;               
-            Srx[ijk] = dsfac * Sr[ijk] * ux + sfac * Srx[ijk]; 
-            Six[ijk] = dsfac * Si[ijk] * ux + sfac * Six[ijk]; 
-            Sry[ijk] = dsfac * Sr[ijk] * uy + sfac * Sry[ijk]; 
-            Siy[ijk] = dsfac * Si[ijk] * uy + sfac * Siy[ijk]; 
-            Srz[ijk] = dsfac * Sr[ijk] * uz + sfac * Srz[ijk]; 
-            Siz[ijk] = dsfac * Si[ijk] * uz + sfac * Siz[ijk];                  
-            jju++;
+        rootpq = rootpqarray[(ma + 1)*jdim + (j - mb)];
+        Sr[njju1] = -rootpq * (b_r * u_r + b_i * u_i);
+        Si[njju1] = -rootpq * (b_r * u_i - b_i * u_r);
+        Srx[njju1] = -rootpq * (db_r[0] * u_r + db_i[0] * u_i + b_r * ux_r + b_i * ux_i);
+        Six[njju1] = -rootpq * (db_r[0] * u_i - db_i[0] * u_r + b_r * ux_i - b_i * ux_r);
+        Sry[njju1] = -rootpq * (db_r[1] * u_r + db_i[1] * u_i + b_r * uy_r + b_i * uy_i);
+        Siy[njju1] = -rootpq * (db_r[1] * u_i - db_i[1] * u_r + b_r * uy_i - b_i * uy_r);
+        Srz[njju1] = -rootpq * (db_r[2] * u_r + db_i[2] * u_i + b_r * uz_r + b_i * uz_i);
+        Siz[njju1] = -rootpq * (db_r[2] * u_i - db_i[2] * u_r + b_r * uz_i - b_i * uz_r);
+        jju++;
+        jjup++;
+      }
+      jju++;
+    }
+           
+    jju = idxu_block[j];
+    jjup = jju+(j+1)*(j+1)-1;
+    int mbpar = 1;
+    for (int mb = 0; 2*mb <= j; mb++) {
+      int mapar = mbpar;
+      for (int ma = 0; ma <= j; ma++) {
+        int njju = ij+jju*ijnum;
+        int njjup = ij+jjup*ijnum;
+        if (mapar == 1) {
+          Sr[njjup] = Sr[njju];
+          Si[njjup] = -Si[njju];
+          if (j%2==1 && mb==(j/2)) {          
+          Srx[njjup] =  Srx[njju];
+          Six[njjup] = -Six[njju];
+          Sry[njjup] =  Sry[njju];
+          Siy[njjup] = -Siy[njju];
+          Srz[njjup] =  Srz[njju];
+          Siz[njjup] = -Siz[njju];
           }
-    }
-    
-    for (int k=0; k<idxu_max; k++) {
-        int ijk = ij + ijnum*k;
-        Sr[ijk] = sfac*Sr[ijk];
-        Si[ijk] = sfac*Si[ijk];
-    }            
+        } else {
+          Sr[njjup] = -Sr[njju];
+          Si[njjup] =  Si[njju];
+          if (j%2==1 && mb==(j/2)) {
+          Srx[njjup] = -Srx[njju];
+          Six[njjup] =  Six[njju];
+          Sry[njjup] = -Sry[njju];
+          Siy[njjup] =  Siy[njju];
+          Srz[njjup] = -Srz[njju];
+          Siz[njjup] =  Siz[njju];          
+          }
+        }
+        mapar = -mapar;
+        jju++;
+        jjup--;
+      }
+      mbpar = -mbpar;
+    }    
+  }    
+
+  for (int j = 0; j <= twojmax; j++) {
+    int jju = idxu_block[j];
+    for (int mb = 0; 2*mb <= j; mb++)
+      for (int ma = 0; ma <= j; ma++) {
+      int ijk = ij+jju*ijnum;         
+      Srx[ijk] = dsfac * Sr[ijk] * ux + sfac * Srx[ijk]; 
+      Six[ijk] = dsfac * Si[ijk] * ux + sfac * Six[ijk]; 
+      Sry[ijk] = dsfac * Sr[ijk] * uy + sfac * Sry[ijk]; 
+      Siy[ijk] = dsfac * Si[ijk] * uy + sfac * Siy[ijk]; 
+      Srz[ijk] = dsfac * Sr[ijk] * uz + sfac * Srz[ijk]; 
+      Siz[ijk] = dsfac * Si[ijk] * uz + sfac * Siz[ijk];          
+      jju++;
+      }
+  }
+  
+  for (int k=0; k<idxu_max; k++) {
+    int ijk = ij + ijnum*k;
+    Sr[ijk] = sfac*Sr[ijk];
+    Si[ijk] = sfac*Si[ijk];
+  }      
   }
 };
 
 void CPOD::snapZeroUarraytot2(double *Stotr, double *Stoti, double wself, int *idxu_block, 
-        int *type, int *map, int *ai, int wselfall_flag, int chemflag, int idxu_max, int nelements, 
-         int twojmax, int inum)
+    int *type, int *map, int *ai, int wselfall_flag, int chemflag, int idxu_max, int nelements, 
+     int twojmax, int inum)
 {
-    int N1 = inum;
-    int N2 = N1*(twojmax+1);
-    int N3 = N2*nelements;                                
+  int N1 = inum;
+  int N2 = N1*(twojmax+1);
+  int N3 = N2*nelements;                
+  
+  for (int idx=0; idx < N3; idx++) {
+    int l = idx%N2;  // inum*(twojmax+1)
+    int ii = l%N1;  // inum
+    int j = (l-ii)/N1; // (twojmax+1)
+    int jelem = (idx-l)/N2; // nelements   
+    int ielem = (chemflag) ? map[type[ii]]: 0;        
+    int jju = idxu_block[j];    
+    for (int mb = 0; mb <= j; mb++) {
+      for (int ma = 0; ma <= j; ma++) {
+        int n = ii + inum*jju + inum*idxu_max*jelem;    
+        Stotr[n] = 0.0;
+        Stoti[n] = 0.0;
+        if (jelem == ielem || wselfall_flag)
+          if (ma==mb)
+            Stotr[n] = wself; ///// double check this
+        jju++;
+      }
+    }
     
-    for (int idx=0; idx < N3; idx++) {
-        int l = idx%N2;  // inum*(twojmax+1)
-        int ii = l%N1;    // inum
-        int j = (l-ii)/N1; // (twojmax+1)
-        int jelem = (idx-l)/N2; // nelements   
-        //int ielem = (chemflag) ? map[type[ai[ii]]]: 0;                
-        int ielem = (chemflag) ? map[type[ii]]: 0;                
-        int jju = idxu_block[j];        
-        for (int mb = 0; mb <= j; mb++) {
-            for (int ma = 0; ma <= j; ma++) {
-                int n = ii + inum*jju + inum*idxu_max*jelem;        
-                Stotr[n] = 0.0;
-                Stoti[n] = 0.0;
-                if (jelem == ielem || wselfall_flag)
-                    if (ma==mb)
-                        Stotr[n] = wself; ///// double check this
-                jju++;
-            }
-        }
-        
-    }                    
+  }          
 };
 
  void snapKernelAddUarraytot(double *Stotr, double *Stoti, double *Sr, double *Si, 
-        int *map, int *ai, int *tj, int inum, int ijnum, int N1, int N2, int chemflag)
-{    
-    for (int idx=0; idx < N2; idx++) {
-        int ij = idx%ijnum;  // ijnum
-        int jju = (idx-ij)/ijnum;    // idxu_max   
-        int jelem = (chemflag) ? map[tj[ij]] : 0;     
-        int i = ai[ij] + inum*jju + N1*jelem;                
-        Stotr[i] += Sr[idx];
-        Stoti[i] += Si[idx];                
-    }
+    int *map, int *ai, int *tj, int inum, int ijnum, int N1, int N2, int chemflag)
+{  
+  for (int idx=0; idx < N2; idx++) {
+    int ij = idx%ijnum;  // ijnum
+    int jju = (idx-ij)/ijnum;  // idxu_max   
+    int jelem = (chemflag) ? map[tj[ij]] : 0;   
+    int i = ai[ij] + inum*jju + N1*jelem;        
+    Stotr[i] += Sr[idx];
+    Stoti[i] += Si[idx];        
+  }
 };
  void snapKernelAddUarraytot(double *Stotr, double *Stoti, double *Sr, double *Si, 
-        int *ai, int inum, int ijnum, int N2)
-{    
-    for (int idx=0; idx < N2; idx++) {
-        int ij = idx%ijnum;  // ijnum
-        int jju = (idx-ij)/ijnum;    // idxu_max        
-        int i = ai[ij] + inum*jju;                
-        Stotr[i] += Sr[idx];
-        Stoti[i] += Si[idx];                
-    }
+    int *ai, int inum, int ijnum, int N2)
+{  
+  for (int idx=0; idx < N2; idx++) {
+    int ij = idx%ijnum;  // ijnum
+    int jju = (idx-ij)/ijnum;  // idxu_max    
+    int i = ai[ij] + inum*jju;        
+    Stotr[i] += Sr[idx];
+    Stoti[i] += Si[idx];        
+  }
 };
 void CPOD::snapAddUarraytot(double *Stotr, double *Stoti, double *Sr, 
-        double *Si, int *map, int *ai, int *tj, int idxu_max, int inum, int ijnum, int chemflag)
+    double *Si, int *map, int *ai, int *tj, int idxu_max, int inum, int ijnum, int chemflag)
 {   
-    int N1 = inum*idxu_max;    
-    int N2 = ijnum*idxu_max;    
-    if (chemflag==0) {
-        snapKernelAddUarraytot(Stotr, Stoti, Sr, Si, ai, inum, ijnum, N2);          
-    } else
-        snapKernelAddUarraytot(Stotr, Stoti, Sr, Si, map, ai, tj, inum, ijnum, N1, N2, chemflag);  
+  int N1 = inum*idxu_max;  
+  int N2 = ijnum*idxu_max;  
+  if (chemflag==0) {
+    snapKernelAddUarraytot(Stotr, Stoti, Sr, Si, ai, inum, ijnum, N2);      
+  } else
+    snapKernelAddUarraytot(Stotr, Stoti, Sr, Si, map, ai, tj, inum, ijnum, N1, N2, chemflag);  
 };
 
 void CPOD::snapComputeZi2(double *zlist_r, double *zlist_i, double *Stotr, double *Stoti, 
-        double *cglist, int *idxz, int *idxu_block, int *idxcg_block, int twojmax, int idxu_max, 
-        int idxz_max, int nelements, int bnorm_flag, int inum)
+    double *cglist, int *idxz, int *idxu_block, int *idxcg_block, int twojmax, int idxu_max, 
+    int idxz_max, int nelements, int bnorm_flag, int inum)
 {
-    int jdim = twojmax + 1;    
-    int N1 = inum;    
-    int N2 = N1*idxz_max;
-    int N3 = N2*nelements*nelements;                                
-    for (int idx=0; idx < N3; idx++) {
-        int l = idx%N2;   //  inum*idxz_max
-        int ii = l%inum;    // inum
-        int jjz = (l-ii)/inum; // idxz_max
-        int ielem = (idx-l)/N2;  // nelements*nelements  
-        int elem2 = ielem%nelements; // nelements
-        int elem1 = (ielem-elem2)/nelements; // nelements
-              
-        const int j1 = idxz[jjz*10+0];
-        const int j2 = idxz[jjz*10+1];
-        const int j = idxz[jjz*10+2];
-        const int ma1min = idxz[jjz*10+3];
-        const int ma2max = idxz[jjz*10+4];
-        const int na = idxz[jjz*10+5];
-        const int mb1min = idxz[jjz*10+6];
-        const int mb2max = idxz[jjz*10+7];
-        const int nb = idxz[jjz*10+8];
-        int jju1 = idxu_block[j1] + (j1 + 1) * mb1min;
-        int jju2 = idxu_block[j2] + (j2 + 1) * mb2max;
-        int icgb = mb1min * (j2 + 1) + mb2max;
-
-        const double *cgblock = cglist + idxcg_block[j + j2*jdim + j1*jdim*jdim];
-        double qr = 0.0;
-        double qi = 0.0;          
-        for (int ib = 0; ib < nb; ib++) {
-            double suma1_r = 0.0;
-            double suma1_i = 0.0;
-
-            // Stotr: inum*idxu_max*nelements  
-            const double *u1_r = &Stotr[ii + inum*jju1 + inum*idxu_max*elem1];
-            const double *u1_i = &Stoti[ii + inum*jju1 + inum*idxu_max*elem1];
-            const double *u2_r = &Stotr[ii + inum*jju2 + inum*idxu_max*elem2];
-            const double *u2_i = &Stoti[ii + inum*jju2 + inum*idxu_max*elem2];
-
-            int ma1 = ma1min;
-            int ma2 = ma2max;
-            int icga = ma1min * (j2 + 1) + ma2max;
-
-            for (int ia = 0; ia < na; ia++) {
-                suma1_r += cgblock[icga] * (u1_r[inum*ma1] * u2_r[inum*ma2] - u1_i[inum*ma1] * u2_i[inum*ma2]);
-                suma1_i += cgblock[icga] * (u1_r[inum*ma1] * u2_i[inum*ma2] + u1_i[inum*ma1] * u2_r[inum*ma2]);
-                ma1++;
-                ma2--;
-                icga += j2;
-            } // end loop over ia
-
-            qr += cgblock[icgb] * suma1_r;
-            qi += cgblock[icgb] * suma1_i;
-
-            jju1 += j1 + 1;
-            jju2 -= j2 + 1;
-            icgb += j2;
-        } // end loop over ib
+  int jdim = twojmax + 1;  
+  int N1 = inum;  
+  int N2 = N1*idxz_max;
+  int N3 = N2*nelements*nelements;                
+  for (int idx=0; idx < N3; idx++) {
+    int l = idx%N2;   //  inum*idxz_max
+    int ii = l%inum;  // inum
+    int jjz = (l-ii)/inum; // idxz_max
+    int ielem = (idx-l)/N2;  // nelements*nelements  
+    int elem2 = ielem%nelements; // nelements
+    int elem1 = (ielem-elem2)/nelements; // nelements
         
-        if (bnorm_flag) {
-            qr /= (j+1);
-            qi /= (j+1);
-        }        
-        
-        zlist_r[idx] = qr;
-        zlist_i[idx] = qi;          
-    }
+    const int j1 = idxz[jjz*10+0];
+    const int j2 = idxz[jjz*10+1];
+    const int j = idxz[jjz*10+2];
+    const int ma1min = idxz[jjz*10+3];
+    const int ma2max = idxz[jjz*10+4];
+    const int na = idxz[jjz*10+5];
+    const int mb1min = idxz[jjz*10+6];
+    const int mb2max = idxz[jjz*10+7];
+    const int nb = idxz[jjz*10+8];
+    int jju1 = idxu_block[j1] + (j1 + 1) * mb1min;
+    int jju2 = idxu_block[j2] + (j2 + 1) * mb2max;
+    int icgb = mb1min * (j2 + 1) + mb2max;
+
+    const double *cgblock = cglist + idxcg_block[j + j2*jdim + j1*jdim*jdim];
+    double qr = 0.0;
+    double qi = 0.0;      
+    for (int ib = 0; ib < nb; ib++) {
+      double suma1_r = 0.0;
+      double suma1_i = 0.0;
+
+      // Stotr: inum*idxu_max*nelements  
+      const double *u1_r = &Stotr[ii + inum*jju1 + inum*idxu_max*elem1];
+      const double *u1_i = &Stoti[ii + inum*jju1 + inum*idxu_max*elem1];
+      const double *u2_r = &Stotr[ii + inum*jju2 + inum*idxu_max*elem2];
+      const double *u2_i = &Stoti[ii + inum*jju2 + inum*idxu_max*elem2];
+
+      int ma1 = ma1min;
+      int ma2 = ma2max;
+      int icga = ma1min * (j2 + 1) + ma2max;
+
+      for (int ia = 0; ia < na; ia++) {
+        suma1_r += cgblock[icga] * (u1_r[inum*ma1] * u2_r[inum*ma2] - u1_i[inum*ma1] * u2_i[inum*ma2]);
+        suma1_i += cgblock[icga] * (u1_r[inum*ma1] * u2_i[inum*ma2] + u1_i[inum*ma1] * u2_r[inum*ma2]);
+        ma1++;
+        ma2--;
+        icga += j2;
+      } // end loop over ia
+
+      qr += cgblock[icgb] * suma1_r;
+      qi += cgblock[icgb] * suma1_i;
+
+      jju1 += j1 + 1;
+      jju2 -= j2 + 1;
+      icgb += j2;
+    } // end loop over ib
+    
+    if (bnorm_flag) {
+      qr /= (j+1);
+      qi /= (j+1);
+    }    
+    
+    zlist_r[idx] = qr;
+    zlist_i[idx] = qi;      
+  }
 };
 
 void snapKernelComputeBi1(double *blist, double *zlist_r, double *zlist_i, 
-        double *Stotr, double *Stoti, int *idxb, int *idxu_block, int *idxz_block, int jdim,         
-        int nelements, int nelemsq, int nz_max, int nu_max, int inum, int N2, int N3)
-{    
-    for (int idx=0; idx < N3; idx++) {
-        int l = idx%N2;        
-        int ii = l%inum;
-        int jjb = (l-ii)/inum;
-        int jelem = (idx-l)/N2;                    
-        int k = jelem%nelemsq;      
-        int elem3 = k%nelements;
-        int elem2 = (k-elem3)/nelements;
-        int elem1 = (jelem-k)/nelemsq;    
-        //int itriple = elem3 + nelements*elem2 + nelemsq*elem1;    
-        int idouble = elem2 + nelements*elem1;  
-        const int j1 = idxb[jjb*3 + 0];
-        const int j2 = idxb[jjb*3 + 1];
-        const int j = idxb[jjb*3 + 2];  
+    double *Stotr, double *Stoti, int *idxb, int *idxu_block, int *idxz_block, int jdim,     
+    int nelements, int nelemsq, int nz_max, int nu_max, int inum, int N2, int N3)
+{  
+  for (int idx=0; idx < N3; idx++) {
+    int l = idx%N2;    
+    int ii = l%inum;
+    int jjb = (l-ii)/inum;
+    int jelem = (idx-l)/N2;          
+    int k = jelem%nelemsq;    
+    int elem3 = k%nelements;
+    int elem2 = (k-elem3)/nelements;
+    int elem1 = (jelem-k)/nelemsq;  
+    int idouble = elem2 + nelements*elem1;  
+    const int j1 = idxb[jjb*3 + 0];
+    const int j2 = idxb[jjb*3 + 1];
+    const int j = idxb[jjb*3 + 2];  
 
-        int jjz = idxz_block[j + j2*jdim + j1*jdim*jdim];
-        int jju = idxu_block[j];
-        int idu;
-        int idz;
-        double sumzu = 0.0;
-        for (int mb = 0; 2 * mb < j; mb++)
-            for (int ma = 0; ma <= j; ma++) {
-                idu = ii + inum*jju + nu_max*elem3;        
-                idz = ii + inum*jjz + nz_max*idouble;        
-                sumzu += Stotr[idu] * zlist_r[idz] + Stoti[idu] * zlist_i[idz];
-                jjz++;
-                jju++;
-            } // end loop over ma, mb
+    int jjz = idxz_block[j + j2*jdim + j1*jdim*jdim];
+    int jju = idxu_block[j];
+    int idu;
+    int idz;
+    double sumzu = 0.0;
+    for (int mb = 0; 2 * mb < j; mb++)
+      for (int ma = 0; ma <= j; ma++) {
+        idu = ii + inum*jju + nu_max*elem3;    
+        idz = ii + inum*jjz + nz_max*idouble;    
+        sumzu += Stotr[idu] * zlist_r[idz] + Stoti[idu] * zlist_i[idz];
+        jjz++;
+        jju++;
+      } // end loop over ma, mb
 
-        // For j even, handle middle column
-        if (j % 2 == 0) {
-            int mb = j / 2;
-            for (int ma = 0; ma < mb; ma++) {
-                idu = ii + inum*jju + nu_max*elem3;        
-                idz = ii + inum*jjz + nz_max*idouble;        
-                sumzu += Stotr[idu] * zlist_r[idz] + Stoti[idu] * zlist_i[idz];
-                jjz++;
-                jju++;
-            }
-            idu = ii + inum*jju + nu_max*elem3;        
-            idz = ii + inum*jjz + nz_max*idouble;        
-            sumzu += 0.5 * (Stotr[idu] * zlist_r[idz] + Stoti[idu] * zlist_i[idz]);
-        } // end if jeven
+    // for j even, handle middle column
 
-        blist[idx] = 2.0 * sumzu;                
-    }
+    if (j % 2 == 0) {
+      int mb = j / 2;
+      for (int ma = 0; ma < mb; ma++) {
+        idu = ii + inum*jju + nu_max*elem3;    
+        idz = ii + inum*jjz + nz_max*idouble;    
+        sumzu += Stotr[idu] * zlist_r[idz] + Stoti[idu] * zlist_i[idz];
+        jjz++;
+        jju++;
+      }
+      idu = ii + inum*jju + nu_max*elem3;    
+      idz = ii + inum*jjz + nz_max*idouble;    
+      sumzu += 0.5 * (Stotr[idu] * zlist_r[idz] + Stoti[idu] * zlist_i[idz]);
+    } // end if jeven
+
+    blist[idx] = 2.0 * sumzu;        
+  }
 }
 void snapKernelComputeBi2(double *blist, double *bzero,int *ilist, int *type,
-       int *map, int *idxb, int nelements, int nb_max, int inum, int N2, int chemflag)
-{        
-    for (int idx=0; idx < N2; idx++) {        
-        int ii = idx%inum;        
-        int jjb = (idx-ii)/inum;    
-        
-        int ielem = (chemflag) ? map[type[ilist[ii]]]: 0;                
-        int itriple = (ielem*nelements+ielem)*nelements+ielem;
+     int *map, int *idxb, int nelements, int nb_max, int inum, int N2, int chemflag)
+{    
+  for (int idx=0; idx < N2; idx++) {    
+    int ii = idx%inum;    
+    int jjb = (idx-ii)/inum;  
+    
+    int ielem = (chemflag) ? map[type[ilist[ii]]]: 0;        
+    int itriple = (ielem*nelements+ielem)*nelements+ielem;
 
-        const int j = idxb[jjb*3 + 2];  
-        blist[ii + inum*jjb + nb_max*itriple] -= bzero[j];                
-    }
+    const int j = idxb[jjb*3 + 2];  
+    blist[ii + inum*jjb + nb_max*itriple] -= bzero[j];        
+  }
 }
 void snapKernelComputeBi4(double *blist, double *bzero,
-       int *idxb, int inum, int N2, int N3)
-{        
-    for (int idx=0; idx < N3; idx++) {
-        int l = idx%N2;
-        int ii = l%inum;        
-        int jjb = (l-ii)/inum;    
-        int j = idxb[jjb*3 + 2];  
-        blist[idx] -= bzero[j];        
-    }
+     int *idxb, int inum, int N2, int N3)
+{    
+  for (int idx=0; idx < N3; idx++) {
+    int l = idx%N2;
+    int ii = l%inum;    
+    int jjb = (l-ii)/inum;  
+    int j = idxb[jjb*3 + 2];  
+    blist[idx] -= bzero[j];    
+  }
 }
 void CPOD::snapComputeBi1(double *blist, double *zlist_r, double *zlist_i, double *Stotr, double *Stoti, 
-        int *idxb, int *idxu_block, int *idxz_block, int twojmax, int idxb_max, int idxu_max, 
-        int idxz_max, int nelements, int inum)
-{                
-    int nelemsq = nelements*nelements;
-    int nz_max = idxz_max*inum;
-    int nu_max = idxu_max*inum;
-    //int nb_max = idxb_max*inum;
-    int N2 = inum*idxb_max;
-    int N3 = N2*nelements*nelemsq;
-    int jdim = twojmax+1;
+    int *idxb, int *idxu_block, int *idxz_block, int twojmax, int idxb_max, int idxu_max, 
+    int idxz_max, int nelements, int inum)
+{        
+  int nelemsq = nelements*nelements;
+  int nz_max = idxz_max*inum;
+  int nu_max = idxu_max*inum;
+  //int nb_max = idxb_max*inum;
+  int N2 = inum*idxb_max;
+  int N3 = N2*nelements*nelemsq;
+  int jdim = twojmax+1;
 
-    snapKernelComputeBi1(blist, zlist_r, zlist_i, Stotr, Stoti, idxb, idxu_block, idxz_block, 
-            jdim, nelements, nelemsq, nz_max, nu_max, inum, N2, N3);
+  snapKernelComputeBi1(blist, zlist_r, zlist_i, Stotr, Stoti, idxb, idxu_block, idxz_block, 
+      jdim, nelements, nelemsq, nz_max, nu_max, inum, N2, N3);
 
 };
 void snapComputeBi2(double *blist, double *zlist_r, double *zlist_i, double *Stotr, double *Stoti, 
-        double *bzero, int *ilist, int *type, int *map, int *idxb, int *idxu_block, int *idxz_block, 
-        int twojmax, int idxb_max, int idxu_max, int idxz_max, int nelements, int bzero_flag, 
-        int wselfall_flag, int chemflag, int inum)
-{                
-    int nelemsq = nelements*nelements;
-    int nz_max = idxz_max*inum;
-    int nu_max = idxu_max*inum;
-    int nb_max = idxb_max*inum;
-    int N2 = inum*idxb_max;
-    int N3 = N2*nelements*nelemsq;
-    int jdim = twojmax+1;
+    double *bzero, int *ilist, int *type, int *map, int *idxb, int *idxu_block, int *idxz_block, 
+    int twojmax, int idxb_max, int idxu_max, int idxz_max, int nelements, int bzero_flag, 
+    int wselfall_flag, int chemflag, int inum)
+{        
+  int nelemsq = nelements*nelements;
+  int nz_max = idxz_max*inum;
+  int nu_max = idxu_max*inum;
+  int nb_max = idxb_max*inum;
+  int N2 = inum*idxb_max;
+  int N3 = N2*nelements*nelemsq;
+  int jdim = twojmax+1;
 
-    snapKernelComputeBi1(blist, zlist_r, zlist_i, Stotr, Stoti, 
-            idxb, idxu_block, idxz_block, jdim, nelements, nelemsq, nz_max, nu_max, inum, N2, N3);
+  snapKernelComputeBi1(blist, zlist_r, zlist_i, Stotr, Stoti, 
+      idxb, idxu_block, idxz_block, jdim, nelements, nelemsq, nz_max, nu_max, inum, N2, N3);
 
-    if (bzero_flag) {
-        if (!wselfall_flag) {
-            snapKernelComputeBi2(blist, bzero, ilist, type, map, 
-                    idxb, nelements, nb_max, inum, N2, chemflag);
-        }
-        else {
-            snapKernelComputeBi4(blist, bzero, idxb, inum, N2, N3);            
-        }
+  if (bzero_flag) {
+    if (!wselfall_flag) {
+      snapKernelComputeBi2(blist, bzero, ilist, type, map, 
+          idxb, nelements, nb_max, inum, N2, chemflag);
     }
+    else {
+      snapKernelComputeBi4(blist, bzero, idxb, inum, N2, N3);      
+    }
+  }
 };
 
 void CPOD::snapComputeDbidrj(double *dblist, double *zlist_r, double *zlist_i, 
-        double *dulist_r, double *dulist_i, int *idxb, int *idxu_block, int *idxz_block, 
-        int *map, int *ai, int *tj, int twojmax, int idxb_max, int idxu_max, int idxz_max, 
-        int nelements, int bnorm_flag, int chemflag, int inum, int ijnum)
-{                    
-    int nz_max = idxz_max*inum;
-    int nb_max = idxb_max*ijnum;    
-    int nu_max = idxu_max*ijnum;    
-    int N2 = ijnum*idxb_max;
-    int jdim = twojmax+1;
+    double *dulist_r, double *dulist_i, int *idxb, int *idxu_block, int *idxz_block, 
+    int *map, int *ai, int *tj, int twojmax, int idxb_max, int idxu_max, int idxz_max, 
+    int nelements, int bnorm_flag, int chemflag, int inum, int ijnum)
+{          
+  int nz_max = idxz_max*inum;
+  int nb_max = idxb_max*ijnum;  
+  int nu_max = idxu_max*ijnum;  
+  int N2 = ijnum*idxb_max;
+  int jdim = twojmax+1;
 
-    for (int i=0; i<nb_max*3*nelements*nelements*nelements; i++)
-        dblist[i] = 0.0;
-    //snapArraySetValue(dblist, (double) 0.0, nb_max*3*nelements*nelements*nelements);
+  for (int i=0; i<nb_max*3*nelements*nelements*nelements; i++)
+    dblist[i] = 0.0;
+    
+  for (int idx=0; idx < N2; idx++) {
+    int ij = idx%ijnum;        
+    int jjb = (idx-ij)/ijnum;                
+    int elem3 = (chemflag) ? map[tj[ij]] : 0;
+    int i = ai[ij]; // atom i
+    const int j1 = idxb[jjb*3 + 0];
+    const int j2 = idxb[jjb*3 + 1];
+    const int j = idxb[jjb*3 + 2];  
+
+    for(int elem1 = 0; elem1 < nelements; elem1++)
+      for(int elem2 = 0; elem2 < nelements; elem2++) {
+
+      int jjz = idxz_block[j + j2*jdim + j1*jdim*jdim];
+      int jju = idxu_block[j];
+      int idouble = elem1*nelements+elem2;
+      int itriple = (elem1*nelements+elem2)*nelements+elem3;
+      int nimax = nz_max*idouble;            
+
+      double *dbdr = &dblist[nb_max*3*itriple];
+      double sumzdu_r[3];
+      for (int k = 0; k < 3; k++)
+        sumzdu_r[k] = 0.0;
+
+      for (int mb = 0; 2 * mb < j; mb++)
+        for (int ma = 0; ma <= j; ma++) {
+        int n1 = i + inum*jjz + nimax;
+        int n2 = ij+ ijnum*jju;
+        double z_r = zlist_r[n1];
+        double z_i = zlist_i[n1];
+        for (int k = 0; k < 3; k++)
+          sumzdu_r[k] += dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i;
+        jjz++;
+        jju++;
+        } //end loop over ma mb
+
+      // for j even, handle middle column
+
+      if (j % 2 == 0) {
+        int mb = j / 2;
+        for (int ma = 0; ma < mb; ma++) {
+        int n1 = i + inum*jjz + nimax;
+        int n2 = ij+ ijnum*jju;
+        double z_r = zlist_r[n1];
+        double z_i = zlist_i[n1];
+        for (int k = 0; k < 3; k++)
+          sumzdu_r[k] += dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i;
+        jjz++;
+        jju++;
+        }
+
+        int n1 = i + inum*jjz + nimax;
+        int n2 = ij+ ijnum*jju;
+        double z_r = zlist_r[n1];
+        double z_i = zlist_i[n1];
+        for (int k = 0; k < 3; k++)
+        sumzdu_r[k] += (dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i) * 0.5;
+      } // end if jeven
+                
+      for (int k = 0; k < 3; k++)
+        dbdr[ij + ijnum*k + ijnum*3*jjb] += 2.0 * sumzdu_r[k];
+      
+      // Sum over Conj(dudr(j1,ma1,mb1))*z(j,j2,j1,ma1,mb1)
+
+      double j1fac = (j + 1) / (j1 + 1.0);
+      idouble = elem1*nelements+elem2;
+      itriple = (elem3*nelements+elem2)*nelements+elem1;      
+      jjz = idxz_block[j1 + j2*jdim + j*jdim*jdim];
+      jju = idxu_block[j1];
+
+      for (int k = 0; k < 3; k++)
+        sumzdu_r[k] = 0.0;
+
+      for (int mb = 0; 2 * mb < j1; mb++)
+        for (int ma = 0; ma <= j1; ma++) {
+        int n1 = i + inum*jjz + nimax;
+        int n2 = ij+ ijnum*jju;
+        double z_r = zlist_r[n1];
+        double z_i = zlist_i[n1];
+        for (int k = 0; k < 3; k++)
+          sumzdu_r[k] += dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i;             
+        jjz++;
+        jju++;
+        } //end loop over ma mb
+
+      // For j1 even, handle middle column
+
+      if (j1 % 2 == 0) {
+        int mb = j1 / 2;
+        for (int ma = 0; ma < mb; ma++) {
+        int n1 = i + inum*jjz + nimax;
+        int n2 = ij+ ijnum*jju;
+        double z_r = zlist_r[n1];
+        double z_i = zlist_i[n1];
+        for (int k = 0; k < 3; k++)
+          sumzdu_r[k] += dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i;             
+        jjz++;
+        jju++;
+        }
+        int n1 = i + inum*jjz + nimax;
+        int n2 = ij+ ijnum*jju;
+        double z_r = zlist_r[n1];
+        double z_i = zlist_i[n1];
+        for (int k = 0; k < 3; k++)
+        sumzdu_r[k] += (dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i) * 0.5;
+      } // end if j1even
+
+      for (int k = 0; k < 3; k++)
+        if (bnorm_flag)
+        dbdr[ij + ijnum*k + ijnum*3*jjb] += 2.0 * sumzdu_r[k];
+        else
+        dbdr[ij + ijnum*k + ijnum*3*jjb] += 2.0 * sumzdu_r[k] * j1fac;
+
+      // Sum over Conj(dudr(j2,ma2,mb2))*z(j,j1,j2,ma2,mb2)
+
+      double j2fac = (j + 1) / (j2 + 1.0);
+      idouble = elem2*nelements+elem1;
+      itriple = (elem1*nelements+elem3)*nelements+elem2;
+      jjz = idxz_block[j2 + j1*jdim + j*jdim*jdim];    
+      jju = idxu_block[j2];
+      
+      for (int k = 0; k < 3; k++)
+        sumzdu_r[k] = 0.0;
+
+      for (int mb = 0; 2 * mb < j2; mb++)
+        for (int ma = 0; ma <= j2; ma++) {
+        int n1 = i + inum*jjz + nimax;
+        int n2 = ij+ ijnum*jju;
+        double z_r = zlist_r[n1];
+        double z_i = zlist_i[n1];
+        for (int k = 0; k < 3; k++)
+          sumzdu_r[k] += dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i;                      
+        jjz++;
+        jju++;
+        } //end loop over ma mb
+
+      // For j2 even, handle middle column
+
+      if (j2 % 2 == 0) {
+        int mb = j2 / 2;
+        for (int ma = 0; ma < mb; ma++) {
+        int n1 = i + inum*jjz + nimax;
+        int n2 = ij+ ijnum*jju;
+        double z_r = zlist_r[n1];
+        double z_i = zlist_i[n1];
+        for (int k = 0; k < 3; k++)
+          sumzdu_r[k] += dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i;                                 
+        jjz++;
+        jju++;
+        }
         
-    for (int idx=0; idx < N2; idx++) {
-        int ij = idx%ijnum;              
-        int jjb = (idx-ij)/ijnum;                              
-        int elem3 = (chemflag) ? map[tj[ij]] : 0;//(chemflag) ? map[type[alist[aj[ij]]]] : 0;
-        int i = ai[ij]; // atom i
-        const int j1 = idxb[jjb*3 + 0];
-        const int j2 = idxb[jjb*3 + 1];
-        const int j = idxb[jjb*3 + 2];  
+        int n1 = i + inum*jjz + nimax;
+        int n2 = ij+ ijnum*jju;
+        double z_r = zlist_r[n1];
+        double z_i = zlist_i[n1];
+        for (int k = 0; k < 3; k++)
+        sumzdu_r[k] += (dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i) * 0.5;
+      } // end if j2even
 
-       // Sum terms Conj(dudr(j,ma,mb))*z(j1,j2,j,ma,mb)
-        for(int elem1 = 0; elem1 < nelements; elem1++)
-            for(int elem2 = 0; elem2 < nelements; elem2++) {
-
-            int jjz = idxz_block[j + j2*jdim + j1*jdim*jdim];
-            int jju = idxu_block[j];
-            int idouble = elem1*nelements+elem2;
-            int itriple = (elem1*nelements+elem2)*nelements+elem3;
-            int nimax = nz_max*idouble;                      
-
-            double *dbdr = &dblist[nb_max*3*itriple];
-            double sumzdu_r[3];
-            for (int k = 0; k < 3; k++)
-              sumzdu_r[k] = 0.0;
-
-            for (int mb = 0; 2 * mb < j; mb++)
-              for (int ma = 0; ma <= j; ma++) {
-                int n1 = i + inum*jjz + nimax;
-                int n2 = ij+ ijnum*jju;
-                double z_r = zlist_r[n1];
-                double z_i = zlist_i[n1];
-                for (int k = 0; k < 3; k++)
-                  sumzdu_r[k] += dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i;
-                jjz++;
-                jju++;
-              } //end loop over ma mb
-
-            // For j even, handle middle column
-
-            if (j % 2 == 0) {
-              int mb = j / 2;
-              for (int ma = 0; ma < mb; ma++) {
-                int n1 = i + inum*jjz + nimax;
-                int n2 = ij+ ijnum*jju;
-                double z_r = zlist_r[n1];
-                double z_i = zlist_i[n1];
-                for (int k = 0; k < 3; k++)
-                  sumzdu_r[k] += dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i;
-                jjz++;
-                jju++;
-              }
-
-              int n1 = i + inum*jjz + nimax;
-              int n2 = ij+ ijnum*jju;
-              double z_r = zlist_r[n1];
-              double z_i = zlist_i[n1];
-              for (int k = 0; k < 3; k++)
-                sumzdu_r[k] += (dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i) * 0.5;
-              // jjz++;
-              // jju++;
-            } // end if jeven
-                                
-            for (int k = 0; k < 3; k++)
-              dbdr[ij + ijnum*k + ijnum*3*jjb] += 2.0 * sumzdu_r[k];
-            
-            // Sum over Conj(dudr(j1,ma1,mb1))*z(j,j2,j1,ma1,mb1)
-            double j1fac = (j + 1) / (j1 + 1.0);
-            idouble = elem1*nelements+elem2;
-            itriple = (elem3*nelements+elem2)*nelements+elem1;            
-            //jjz = idxz_block[j][j2][j1];
-            jjz = idxz_block[j1 + j2*jdim + j*jdim*jdim];
-            jju = idxu_block[j1];
-
-            //dbdr = &dblist[nb_max*3*itriple];
-            for (int k = 0; k < 3; k++)
-              sumzdu_r[k] = 0.0;
-
-            for (int mb = 0; 2 * mb < j1; mb++)
-              for (int ma = 0; ma <= j1; ma++) {
-                int n1 = i + inum*jjz + nimax;
-                int n2 = ij+ ijnum*jju;
-                double z_r = zlist_r[n1];
-                double z_i = zlist_i[n1];
-                for (int k = 0; k < 3; k++)
-                  sumzdu_r[k] += dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i;                       
-                jjz++;
-                jju++;
-              } //end loop over ma mb
-
-            // For j1 even, handle middle column
-
-            if (j1 % 2 == 0) {
-              int mb = j1 / 2;
-              for (int ma = 0; ma < mb; ma++) {
-                int n1 = i + inum*jjz + nimax;
-                int n2 = ij+ ijnum*jju;
-                double z_r = zlist_r[n1];
-                double z_i = zlist_i[n1];
-                for (int k = 0; k < 3; k++)
-                  sumzdu_r[k] += dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i;                       
-                jjz++;
-                jju++;
-              }
-              int n1 = i + inum*jjz + nimax;
-              int n2 = ij+ ijnum*jju;
-              double z_r = zlist_r[n1];
-              double z_i = zlist_i[n1];
-              for (int k = 0; k < 3; k++)
-                sumzdu_r[k] += (dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i) * 0.5;
-              // jjz++;
-              // jju++;
-            } // end if j1even
-
-            for (int k = 0; k < 3; k++)
-              if (bnorm_flag)
-                dbdr[ij + ijnum*k + ijnum*3*jjb] += 2.0 * sumzdu_r[k];
-              else
-                dbdr[ij + ijnum*k + ijnum*3*jjb] += 2.0 * sumzdu_r[k] * j1fac;
-
-            // Sum over Conj(dudr(j2,ma2,mb2))*z(j,j1,j2,ma2,mb2)
-            double j2fac = (j + 1) / (j2 + 1.0);
-            idouble = elem2*nelements+elem1;
-            itriple = (elem1*nelements+elem3)*nelements+elem2;
-            //jjz = idxz_block[j][j1][j2];
-            jjz = idxz_block[j2 + j1*jdim + j*jdim*jdim];        
-            jju = idxu_block[j2];
-            
-            //dbdr = &dblist[nb_max*3*itriple];
-            for (int k = 0; k < 3; k++)
-              sumzdu_r[k] = 0.0;
-
-            for (int mb = 0; 2 * mb < j2; mb++)
-              for (int ma = 0; ma <= j2; ma++) {
-                int n1 = i + inum*jjz + nimax;
-                int n2 = ij+ ijnum*jju;
-                double z_r = zlist_r[n1];
-                double z_i = zlist_i[n1];
-                for (int k = 0; k < 3; k++)
-                  sumzdu_r[k] += dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i;                                            
-                jjz++;
-                jju++;
-              } //end loop over ma mb
-
-            // For j2 even, handle middle column
-
-            if (j2 % 2 == 0) {
-              int mb = j2 / 2;
-              for (int ma = 0; ma < mb; ma++) {
-                int n1 = i + inum*jjz + nimax;
-                int n2 = ij+ ijnum*jju;
-                double z_r = zlist_r[n1];
-                double z_i = zlist_i[n1];
-                for (int k = 0; k < 3; k++)
-                  sumzdu_r[k] += dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i;                                                                 
-                jjz++;
-                jju++;
-              }
-              
-              int n1 = i + inum*jjz + nimax;
-              int n2 = ij+ ijnum*jju;
-              double z_r = zlist_r[n1];
-              double z_i = zlist_i[n1];
-              for (int k = 0; k < 3; k++)
-                sumzdu_r[k] += (dulist_r[n2 + nu_max*k] * z_r + dulist_i[n2 + nu_max*k] * z_i) * 0.5;
-              // jjz++;
-              // jju++;
-            } // end if j2even
-
-            for (int k = 0; k < 3; k++)
-              if (bnorm_flag)
-                dbdr[ij + ijnum*k + ijnum*3*jjb] += 2.0 * sumzdu_r[k];
-              else
-                dbdr[ij + ijnum*k + ijnum*3*jjb] += 2.0 * sumzdu_r[k] * j2fac;
-          }        
-    }
+      for (int k = 0; k < 3; k++)
+        if (bnorm_flag)
+        dbdr[ij + ijnum*k + ijnum*3*jjb] += 2.0 * sumzdu_r[k];
+        else
+        dbdr[ij + ijnum*k + ijnum*3*jjb] += 2.0 * sumzdu_r[k] * j2fac;
+      }    
+  }
 }
 
 void snapTallyBispectrumDeriv(double *db, double *dbdr, 
-        int *ai, int *aj, int *ti, int inum, int ijnum, int ncoeff, int ntype)
+    int *ai, int *aj, int *ti, int inum, int ijnum, int ncoeff, int ntype)
 {   
-    //snapArraySetValue(db, (double) 0.0, inum*3*nperdim*ntype);
-    for (int i=0; i<inum*3*ncoeff*ntype; i++)
-        db[i] = 0.0;
-        
-    int N2 = ijnum*ncoeff;
-    for (int idx=0; idx<N2; idx++) {
-        int ij = idx%ijnum;
-        int icoeff = (idx-ij)/ijnum;        
-        int i = ai[ij]; // index of atom i
-        int j = aj[ij]; // index of atom i
-        int itype = ti[ij]; // element type of atom i       
-        int n = ncoeff*(itype-1);        
-        int nii = inum*3*(icoeff + n);  
-        int nij = ijnum*3*icoeff;
-        
-        //printf("%i %i %i %i %i %i %i %i %i %i %i \n", idx, ij, icoeff, ii, i, j, itype, n, nii, nij, quadraticflag);
 
-        double bix = dbdr[ij + ijnum*0 + nij];
-        double biy = dbdr[ij + ijnum*1 + nij];
-        double biz = dbdr[ij + ijnum*2 + nij];        
-        db[0 + 3*i + nii] += bix; 
-        db[1 + 3*i + nii] += biy;
-        db[2 + 3*i + nii] += biz;
-        db[0 + 3*j + nii] -= bix;
-        db[1 + 3*j + nii] -= biy;
-        db[2 + 3*j + nii] -= biz;        
-    }
+  for (int i=0; i<inum*3*ncoeff*ntype; i++)
+    db[i] = 0.0;
+    
+  int N2 = ijnum*ncoeff;
+  for (int idx=0; idx<N2; idx++) {
+    int ij = idx%ijnum;
+    int icoeff = (idx-ij)/ijnum;    
+    int i = ai[ij]; // index of atom i
+    int j = aj[ij]; // index of atom i
+    int itype = ti[ij]; // element type of atom i     
+    int n = ncoeff*(itype-1);    
+    int nii = inum*3*(icoeff + n);  
+    int nij = ijnum*3*icoeff;
+
+    double bix = dbdr[ij + ijnum*0 + nij];
+    double biy = dbdr[ij + ijnum*1 + nij];
+    double biz = dbdr[ij + ijnum*2 + nij];    
+    db[0 + 3*i + nii] += bix; 
+    db[1 + 3*i + nii] += biy;
+    db[2 + 3*i + nii] += biz;
+    db[0 + 3*j + nii] -= bix;
+    db[1 + 3*j + nii] -= biy;
+    db[2 + 3*j + nii] -= biz;    
+  }
 }
 
 void CPOD::snapdesc(double *blist, double *bd, double *rij, double *tmpmem, int *atomtype, int *ai, 
-        int *aj, int *ti, int *tj, int natom, int Nij)            
-{    
-    int dim = 3;    
-    //int idxcg_max = sna.idxcg_max;
-    int idxu_max = sna.idxu_max;
-    int idxb_max = sna.idxb_max;
-    int idxz_max = sna.idxz_max;    
-    int twojmax = sna.twojmax;
-    int ncoeff = sna.ncoeff;
-    //int ncoeffall = sna.ncoeffall;
-    int ntypes = sna.ntypes;
-    int nelements = sna.nelements;    
-    int ndoubles = sna.ndoubles;   
-    //int ntriples = sna.ntriples;   
-    int bnormflag = sna.bnormflag;
-    int chemflag = sna.chemflag;    
-    int switchflag = sna.switchflag;    
-    //int bzeroflag = sna.bzeroflag;
-    int wselfallflag = sna.wselfallflag;
-    int nelem = (chemflag) ? nelements : 1;
-    
-    int *map = sna.map;
-    int *idxz = sna.idxz;
-    int *idxz_block = sna.idxz_block;
-    int *idxb = sna.idxb;
-    //int *idxb_block = sna.idxb_block;
-    int *idxu_block = sna.idxu_block;
-    int *idxcg_block = sna.idxcg_block;   
-    
-    double wself = sna.wself;
-    double rmin0 = sna.rmin0;
-    double rfac0 = sna.rfac0;
-    double rcutfac = sna.rcutfac;
-    //double rcutmax = sna.rcutmax;        
-    //double *bzero = sna.bzero;
-    double *rootpqarray = sna.rootpqarray;
-    double *cglist = sna.cglist;
-    //double *rcutsq = sna.rcutsq;    
-    double *radelem = sna.radelem;
-    double *wjelem = sna.wjelem; 
-        
-//     int *ai = &tmpint[0];     // Nij
-//     int *aj = &tmpint[Nij];   // Nij 
-//     int *ti = &tmpint[2*Nij]; // Nij
-//     int *tj = &tmpint[3*Nij]; // Nij
-    
-    int ne = 0;
-    //double *rij = &tmpmem[ne]; // Nij*dim    
-    //ne += Nij*dim; 
-    double *Ur = &tmpmem[ne]; 
-    double *Zr = &tmpmem[ne]; 
-    ne += PODMAX(idxu_max*Nij, idxz_max*ndoubles*natom); 
-    double *Ui = &tmpmem[ne]; 
-    double *Zi = &tmpmem[ne]; 
-    ne += PODMAX(idxu_max*Nij, idxz_max*ndoubles*natom); 
-    double *dUr = &tmpmem[ne];
-    ne += idxu_max*dim*Nij;
-    double *dUi = &tmpmem[ne];
-    ne += idxu_max*dim*Nij;    
-    //double *blist = &tmpmem[ne]; // idxb_max*ntriples*natom          
-    //ne += idxb_max*ntriples*natom;    
-    double *dblist = &tmpmem[ne]; // idxb_max*ntriples*dim*Nij          
-    double *Utotr = &tmpmem[ne];
-    ne += idxu_max*nelements*natom;
-    double *Utoti = &tmpmem[ne];        
-                    
-    snapComputeUlist(Ur, Ui, dUr, dUi, rootpqarray, rij, wjelem, radelem, rmin0, 
-         rfac0, rcutfac, idxu_block, ti, tj, twojmax, idxu_max, Nij, switchflag);
-    
-    snapZeroUarraytot2(Utotr, Utoti, wself, idxu_block, atomtype, map, ai, wselfallflag, 
-            chemflag, idxu_max, nelem, twojmax, natom);
+    int *aj, int *ti, int *tj, int natom, int Nij)      
+{  
+  int dim = 3;  
+  int idxu_max = sna.idxu_max;
+  int idxb_max = sna.idxb_max;
+  int idxz_max = sna.idxz_max;  
+  int twojmax = sna.twojmax;
+  int ncoeff = sna.ncoeff;
+  int ntypes = sna.ntypes;
+  int nelements = sna.nelements;  
+  int ndoubles = sna.ndoubles;
+  int bnormflag = sna.bnormflag;
+  int chemflag = sna.chemflag;  
+  int switchflag = sna.switchflag;  
+  int wselfallflag = sna.wselfallflag;
+  int nelem = (chemflag) ? nelements : 1;
+  
+  int *map = sna.map;
+  int *idxz = sna.idxz;
+  int *idxz_block = sna.idxz_block;
+  int *idxb = sna.idxb;
+  int *idxu_block = sna.idxu_block;
+  int *idxcg_block = sna.idxcg_block;   
+  
+  double wself = sna.wself;
+  double rmin0 = sna.rmin0;
+  double rfac0 = sna.rfac0;
+  double rcutfac = sna.rcutfac;
+  double *rootpqarray = sna.rootpqarray;
+  double *cglist = sna.cglist;
+  double *radelem = sna.radelem;
+  double *wjelem = sna.wjelem; 
+  
+  int ne = 0;
+  double *Ur = &tmpmem[ne]; 
+  double *Zr = &tmpmem[ne]; 
+  ne += PODMAX(idxu_max*Nij, idxz_max*ndoubles*natom); 
+  double *Ui = &tmpmem[ne]; 
+  double *Zi = &tmpmem[ne]; 
+  ne += PODMAX(idxu_max*Nij, idxz_max*ndoubles*natom); 
+  double *dUr = &tmpmem[ne];
+  ne += idxu_max*dim*Nij;
+  double *dUi = &tmpmem[ne];
+  ne += idxu_max*dim*Nij;  
+  double *dblist = &tmpmem[ne];
+  double *Utotr = &tmpmem[ne];
+  ne += idxu_max*nelements*natom;
+  double *Utoti = &tmpmem[ne];    
+          
+  snapComputeUlist(Ur, Ui, dUr, dUi, rootpqarray, rij, wjelem, radelem, rmin0, 
+     rfac0, rcutfac, idxu_block, ti, tj, twojmax, idxu_max, Nij, switchflag);
+  
+  snapZeroUarraytot2(Utotr, Utoti, wself, idxu_block, atomtype, map, ai, wselfallflag, 
+      chemflag, idxu_max, nelem, twojmax, natom);
 
-    snapAddUarraytot(Utotr, Utoti, Ur, Ui, map, ai, tj, idxu_max, natom, Nij, chemflag);    
-        
-    snapComputeZi2(Zr, Zi, Utotr, Utoti, cglist, idxz, idxu_block, 
-          idxcg_block, twojmax, idxu_max, idxz_max, nelem, bnormflag, natom);
-
-    snapComputeBi1(blist, Zr, Zi, Utotr, Utoti, idxb, idxu_block, idxz_block, twojmax, idxb_max, 
-            idxu_max, idxz_max, nelem, natom);           
-            
-    snapComputeDbidrj(dblist, Zr, Zi, dUr, dUi, idxb, idxu_block, idxz_block, map, ai, tj, 
-            twojmax, idxb_max, idxu_max, idxz_max, nelements, bnormflag, chemflag, natom, Nij);
+  snapAddUarraytot(Utotr, Utoti, Ur, Ui, map, ai, tj, idxu_max, natom, Nij, chemflag);  
     
-    snapTallyBispectrumDeriv(bd, dblist, ai, aj, ti, natom, Nij, ncoeff, ntypes);                        
+  snapComputeZi2(Zr, Zi, Utotr, Utoti, cglist, idxz, idxu_block, 
+      idxcg_block, twojmax, idxu_max, idxz_max, nelem, bnormflag, natom);
+
+  snapComputeBi1(blist, Zr, Zi, Utotr, Utoti, idxb, idxu_block, idxz_block, twojmax, idxb_max, 
+      idxu_max, idxz_max, nelem, natom);       
+      
+  snapComputeDbidrj(dblist, Zr, Zi, dUr, dUi, idxb, idxu_block, idxz_block, map, ai, tj, 
+      twojmax, idxb_max, idxu_max, idxz_max, nelements, bnormflag, chemflag, natom, Nij);
+  
+  snapTallyBispectrumDeriv(bd, dblist, ai, aj, ti, natom, Nij, ncoeff, ntypes);            
 }
 
-/******************************************************************************/
-
 void CPOD::podNeighPairs(double *rij, double *x, int *idxi, int *ai, int *aj,  int *ti, int *tj, 
-        int *pairnumsum, int *atomtype, int *jlist, int *alist, int inum)
-{        
-    for (int ii=0; ii<inum; ii++) {  // for each atom i in the simulation box     
-        //int gi = ilist[ii];       // atom i
-        int gi = ii;       // atom i
-        int itype = atomtype[gi];
-        int start = pairnumsum[ii];   
-        int m = pairnumsum[ii+1] - start;
-        for (int l=0; l<m ; l++) {   // loop over each atom around atom i
-            int k = start + l;
-            int gj = jlist[k];  // atom j                                                               
-            idxi[k]      = ii;
-            ai[k]        = alist[gi];
-            aj[k]        = alist[gj];          
-            ti[k]        = itype;       
-            tj[k]        = atomtype[aj[k]];              
-            rij[k*3+0]   = x[gj*3+0] -  x[gi*3+0];  // xj - xi            
-            rij[k*3+1]   = x[gj*3+1] -  x[gi*3+1];  // xj - xi            
-            rij[k*3+2]   = x[gj*3+2] -  x[gi*3+2];  // xj - xi            
-        }
-    }            
+    int *pairnumsum, int *atomtype, int *jlist, int *alist, int inum)
+{    
+  for (int ii=0; ii<inum; ii++) {  // for each atom i in the simulation box   
+    int gi = ii;     // atom i
+    int itype = atomtype[gi];
+    int start = pairnumsum[ii];   
+    int m = pairnumsum[ii+1] - start;
+    for (int l=0; l<m ; l++) {   // loop over each atom around atom i
+      int k = start + l;
+      int gj = jlist[k];  // atom j                                 
+      idxi[k]    = ii;
+      ai[k]    = alist[gi];
+      aj[k]    = alist[gj];      
+      ti[k]    = itype;     
+      tj[k]    = atomtype[aj[k]];        
+      rij[k*3+0]   = x[gj*3+0] -  x[gi*3+0];  // xj - xi      
+      rij[k*3+1]   = x[gj*3+1] -  x[gi*3+1];  // xj - xi      
+      rij[k*3+2]   = x[gj*3+2] -  x[gi*3+2];  // xj - xi      
+    }
+  }      
 };
 
 int CPOD::lammpsNeighPairs(double *rij, double **x, double rcutsq, int *idxi, int *ai, int *aj,  int *ti, int *tj, 
-        int *pairnumsum, int *atomtype, int *numneigh, int *ilist, int **jlist, int inum)
+    int *pairnumsum, int *atomtype, int *numneigh, int *ilist, int **jlist, int inum)
 {  
-    
-    int ninside = 0;
-    for (int ii=0; ii<inum; ii++) {  // for each atom i in the simulation box     
-        int gi = ilist[ii];       // atom i
-        int itype = atomtype[gi];
-        int m = numneigh[gi];
-        pairnumsum[ii+1] = 0;
-        for (int l=0; l<m ; l++) {   // loop over each atom around atom i
-            int gj = jlist[gi][l];  // atom j     
-            double delx   = x[gj][0] -  x[gi][0];  // xj - xi            
-            double dely   = x[gj][1] -  x[gi][1];  // xj - xi            
-            double delz   = x[gj][2] -  x[gi][2];  // xj - xi            
-            double rsq = delx*delx + dely*dely + delz*delz;
-            if (rsq < rcutsq && rsq > 1e-20) {
-                rij[ninside*3 + 0] = delx;
-                rij[ninside*3 + 1] = dely;
-                rij[ninside*3 + 2] = delz;
-                idxi[ninside]      = ii;
-                ai[ninside]        = gi;
-                aj[ninside]        = gj;          
-                ti[ninside]        = itype;       
-                tj[ninside]        = atomtype[gj];       
-                ninside++;
-                pairnumsum[ii+1] += 1;
-            }                        
-        }
-    }    
-    
-    pairnumsum[0] = 0;
-    for (int ii=0; ii<inum; ii++)
-        pairnumsum[ii+1] = pairnumsum[ii+1] + pairnumsum[ii];
-    
-    
-    return ninside;
+  
+  int ninside = 0;
+  for (int ii=0; ii<inum; ii++) {  // for each atom i in the simulation box   
+    int gi = ilist[ii];     // atom i
+    int itype = atomtype[gi];
+    int m = numneigh[gi];
+    pairnumsum[ii+1] = 0;
+    for (int l=0; l<m ; l++) {   // loop over each atom around atom i
+      int gj = jlist[gi][l];  // atom j   
+      double delx   = x[gj][0] -  x[gi][0];  // xj - xi      
+      double dely   = x[gj][1] -  x[gi][1];  // xj - xi      
+      double delz   = x[gj][2] -  x[gi][2];  // xj - xi      
+      double rsq = delx*delx + dely*dely + delz*delz;
+      if (rsq < rcutsq && rsq > 1e-20) {
+        rij[ninside*3 + 0] = delx;
+        rij[ninside*3 + 1] = dely;
+        rij[ninside*3 + 2] = delz;
+        idxi[ninside]    = ii;
+        ai[ninside]    = gi;
+        aj[ninside]    = gj;      
+        ti[ninside]    = itype;     
+        tj[ninside]    = atomtype[gj];     
+        ninside++;
+        pairnumsum[ii+1] += 1;
+      }            
+    }
+  }  
+  
+  pairnumsum[0] = 0;
+  for (int ii=0; ii<inum; ii++)
+    pairnumsum[ii+1] = pairnumsum[ii+1] + pairnumsum[ii];
+  
+  
+  return ninside;
 };
 
 void CPOD::podradialbasis(double *rbf, double *xij, double *besselparams, double rin, 
-        double rmax, int besseldegree, int inversedegree, int nbesselpars, int N)
+    double rmax, int besseldegree, int inversedegree, int nbesselpars, int N)
 {
-    for (int n=0; n<N; n++) {    
-        double xij1 = xij[0+3*n];
-        double xij2 = xij[1+3*n];
-        double xij3 = xij[2+3*n];
+  for (int n=0; n<N; n++) {  
+    double xij1 = xij[0+3*n];
+    double xij2 = xij[1+3*n];
+    double xij3 = xij[2+3*n];
 
-        double dij = pow(xij1*xij1 + xij2*xij2 + xij3*xij3, 0.5);    
-        double r = dij - rin;        
-        double y = r/rmax;    
-        double y2 = y*y;
-        double y3 = 1.0 - y2*y;
-        double y4 = y3*y3 + 1e-6;
-        double y5 = pow(y4, 0.5);
-        double y6 = exp(-1.0/y5);
-        double fcut = y6/exp(-1.0);
+    double dij = pow(xij1*xij1 + xij2*xij2 + xij3*xij3, 0.5);  
+    double r = dij - rin;    
+    double y = r/rmax;  
+    double y2 = y*y;
+    double y3 = 1.0 - y2*y;
+    double y4 = y3*y3 + 1e-6;
+    double y5 = pow(y4, 0.5);
+    double y6 = exp(-1.0/y5);
+    double fcut = y6/exp(-1.0);
 
-        for (int j=0; j<nbesselpars; j++) {            
-            double x =  (1.0 - exp(-besselparams[j]*r/rmax))/(1.0-exp(-besselparams[j]));
-            for (int i=0; i<besseldegree; i++)                 
-                rbf[n + N*i + N*besseldegree*j] = ((sqrt(2.0/(rmax))/(i+1)))*fcut*sin((i+1)*M_PI*x)/r;            
-        }
+    for (int j=0; j<nbesselpars; j++) {      
+      double x =  (1.0 - exp(-besselparams[j]*r/rmax))/(1.0-exp(-besselparams[j]));
+      for (int i=0; i<besseldegree; i++)         
+        rbf[n + N*i + N*besseldegree*j] = ((sqrt(2.0/(rmax))/(i+1)))*fcut*sin((i+1)*M_PI*x)/r;      
+    }
 
-        for (int i=0; i<inversedegree; i++) {
-            int p = besseldegree*nbesselpars + i;
-            double a = pow(dij, (double) (i+1.0));
-            rbf[n + N*p] = fcut/a;
-        }
-    }                    
+    for (int i=0; i<inversedegree; i++) {
+      int p = besseldegree*nbesselpars + i;
+      double a = pow(dij, (double) (i+1.0));
+      rbf[n + N*p] = fcut/a;
+    }
+  }          
 }
 
 void CPOD::podtally2b(double *eatom, double *eij, int *idxi, int *ti, int *tj, int *elemindex, 
-        int nelements, int nbf, int natom, int N)
+    int nelements, int nbf, int natom, int N)
 {
-    int nelements2 = nelements*(nelements+1)/2;
-    for (int n=0; n<N; n++) {
-        int i1 = idxi[n];
-        int typei = ti[n]-1;
-        int typej = tj[n]-1;
-        for (int m=0; m<nbf; m++) {               
-            int im =  i1 + natom*((elemindex[typei + typej*nelements] - 1) + nelements2*m);
-            int nm = n + N*m;
-            eatom[im] += eij[nm];
-        }
+  int nelements2 = nelements*(nelements+1)/2;
+  for (int n=0; n<N; n++) {
+    int i1 = idxi[n];
+    int typei = ti[n]-1;
+    int typej = tj[n]-1;
+    for (int m=0; m<nbf; m++) { 
+      int im =  i1 + natom*((elemindex[typei + typej*nelements] - 1) + nelements2*m);
+      int nm = n + N*m;
+      eatom[im] += eij[nm];
     }
+  }
 }
 
 void CPOD::pod1body(double *eatom, int *atomtype, int nelements, int natom)
 {
-    for (int m=1; m<=nelements; m++)       
-        for (int i=0; i<natom; i++)         
-            eatom[i + natom*(m-1)] = (atomtype[i] == m) ? 1.0 : 0.0;        
+  for (int m=1; m<=nelements; m++)     
+    for (int i=0; i<natom; i++)     
+      eatom[i + natom*(m-1)] = (atomtype[i] == m) ? 1.0 : 0.0;    
 }
 
 void CPOD::pod3body(double *eatom, double *yij, double *e2ij, double *tmpmem, int *elemindex, int *pairnumsum, 
-        int *idxi, int *ti, int *tj, int nrbf, int nabf, int nelements, int natom, int Nij)
+    int *idxi, int *ti, int *tj, int nrbf, int nabf, int nelements, int natom, int Nij)
 {   
-    int dim = 3, nabf1 = nabf + 1;
-    int nelements2 = nelements*(nelements+1)/2;
-    int n, nijk, typei, typej, typek, ij, ik, i, j, k;
+  int dim = 3, nabf1 = nabf + 1;
+  int nelements2 = nelements*(nelements+1)/2;
+  int n, nijk, typei, typej, typek, ij, ik, i, j, k;
+  
+  double xij1, xij2, xij3, xik1, xik2, xik3;
+  double xdot, rijsq, riksq, rij, rik;
+  double costhe, theta; 
+  double uj, uk, rbf;
+      
+  double *abf = &tmpmem[0];
+  
+  double *etm = &tmpmem[nabf1];
+  
+  for (int ii=0; ii<natom; ii++) {
+    int numneigh = pairnumsum[ii+1] - pairnumsum[ii];    // number of pairs (i,j) around i     
+    int s = pairnumsum[ii];    
     
-    double xij1, xij2, xij3, xik1, xik2, xik3;
-    double xdot, rijsq, riksq, rij, rik;
-    double costhe, theta; 
-    double uj, uk, rbf;
-            
-    double *abf = &tmpmem[0];
+    for (int m=0; m<nrbf*nabf1*nelements2*nelements; m++)
+      etm[m] = 0.0;
     
-//     for (int m=0; m<nrbf; m++)
-//         for (int p=0; p <nabf1; p++) 
-//             for (int ii=0; ii<natom; ii++) {
-//                 int numneigh = pairnumsum[ii+1] - pairnumsum[ii];      // number of pairs (i,j) around i         
-//                 int s = pairnumsum[ii];        
-//                 for (int lj=0; lj<numneigh ; lj++) {   // loop over each atom j around atom i            
-//                     ij = lj + s;
-//                     i = idxi[ij];  // atom i                        
-//                     typei = ti[ij] - 1;           
-//                     typej = tj[ij] - 1;                   
-//                     xij1 = yij[0+dim*ij];  // xj - xi           
-//                     xij2 = yij[1+dim*ij];  // xj - xi           
-//                     xij3 = yij[2+dim*ij];  // xj - xi           
-//                     rijsq = xij1*xij1 + xij2*xij2 + xij3*xij3;    
-//                     rij = pow(rijsq, 0.5);                         
-//                     for (int lk=lj+1; lk<numneigh; lk++) { // loop over each atom k around atom i (k > j)
-//                         ik = lk + s;
-//                         typek = tj[ik] - 1;                         
-//                         xik1 = yij[0+dim*ik];  // xk - xi           
-//                         xik2 = yij[1+dim*ik];  // xk - xi           
-//                         xik3 = yij[2+dim*ik];  // xk - xi           s
-//                         riksq = xik1*xik1 + xik2*xik2 + xik3*xik3;                    
-//                         rik = pow(riksq, 0.5); 
-// 
-//                         xdot  = xij1*xik1 + xij2*xik2 + xij3*xik3;                
-//                         costhe = xdot/(rij*rik);    
-//                         costhe = costhe > 1.0 ? 1.0 : costhe;
-//                         costhe = costhe < -1.0 ? -1.0 : costhe;
-//                         xdot = costhe*(rij*rik);
-//                         theta = acos(costhe);            
-// 
-//                         uj = e2ij[lj + s + Nij*m];
-//                         uk = e2ij[lk + s + Nij*m];
-//                         rbf = uj*uk;
-// 
-//                         n = p + (nabf1)*m;
-//                         nijk = natom*((elemindex[typej + typek*nelements] - 1) + nelements2*typei + nelements2*nelements*n);
-//                         eatom[i + nijk] += rbf*cos(p*theta);
-//                     }
-//                 }
-//             }
-    
-    double *etm = &tmpmem[nabf1];
-    
-    for (int ii=0; ii<natom; ii++) {
-        int numneigh = pairnumsum[ii+1] - pairnumsum[ii];      // number of pairs (i,j) around i         
-        int s = pairnumsum[ii];        
-        
-        for (int m=0; m<nrbf*nabf1*nelements2*nelements; m++)
-            etm[m] = 0.0;
-        
-        for (int lj=0; lj<numneigh ; lj++) {   // loop over each atom j around atom i            
-            ij = lj + s;
-            i = idxi[ij];  // atom i                        
-            typei = ti[ij] - 1;           
-            typej = tj[ij] - 1;                   
-            xij1 = yij[0+dim*ij];  // xj - xi           
-            xij2 = yij[1+dim*ij];  // xj - xi           
-            xij3 = yij[2+dim*ij];  // xj - xi           
-            rijsq = xij1*xij1 + xij2*xij2 + xij3*xij3;    
-            rij = pow(rijsq, 0.5);                         
-            for (int lk=lj+1; lk<numneigh; lk++) { // loop over each atom k around atom i (k > j)
-                ik = lk + s;
-                typek = tj[ik] - 1;                         
-                xik1 = yij[0+dim*ik];  // xk - xi           
-                xik2 = yij[1+dim*ik];  // xk - xi           
-                xik3 = yij[2+dim*ik];  // xk - xi           s
-                riksq = xik1*xik1 + xik2*xik2 + xik3*xik3;                    
-                rik = pow(riksq, 0.5); 
+    for (int lj=0; lj<numneigh ; lj++) {   // loop over each atom j around atom i      
+      ij = lj + s;
+      i = idxi[ij];  // atom i            
+      typei = ti[ij] - 1;       
+      typej = tj[ij] - 1;           
+      xij1 = yij[0+dim*ij];  // xj - xi       
+      xij2 = yij[1+dim*ij];  // xj - xi       
+      xij3 = yij[2+dim*ij];  // xj - xi       
+      rijsq = xij1*xij1 + xij2*xij2 + xij3*xij3;  
+      rij = pow(rijsq, 0.5);             
+      for (int lk=lj+1; lk<numneigh; lk++) { // loop over each atom k around atom i (k > j)
+        ik = lk + s;
+        typek = tj[ik] - 1;             
+        xik1 = yij[0+dim*ik];  // xk - xi       
+        xik2 = yij[1+dim*ik];  // xk - xi       
+        xik3 = yij[2+dim*ik];  // xk - xi       s
+        riksq = xik1*xik1 + xik2*xik2 + xik3*xik3;          
+        rik = pow(riksq, 0.5); 
 
-                xdot  = xij1*xik1 + xij2*xik2 + xij3*xik3;                
-                costhe = xdot/(rij*rik);    
-                costhe = costhe > 1.0 ? 1.0 : costhe;
-                costhe = costhe < -1.0 ? -1.0 : costhe;
-                xdot = costhe*(rij*rik);
-                theta = acos(costhe);            
+        xdot  = xij1*xik1 + xij2*xik2 + xij3*xik3;        
+        costhe = xdot/(rij*rik);  
+        costhe = costhe > 1.0 ? 1.0 : costhe;
+        costhe = costhe < -1.0 ? -1.0 : costhe;
+        xdot = costhe*(rij*rik);
+        theta = acos(costhe);      
 
-                for (int p=0; p <nabf1; p++) 
-                    abf[p] = cos(p*theta);                
+        for (int p=0; p <nabf1; p++) 
+          abf[p] = cos(p*theta);        
 
-                for (int m=0; m<nrbf; m++) {
-                    uj = e2ij[lj + s + Nij*m];
-                    uk = e2ij[lk + s + Nij*m];
-                    rbf = uj*uk;
-                    for (int p=0; p <nabf1; p++) {                        
-                        n = p + (nabf1)*m;
-                        nijk = (elemindex[typej + typek*nelements] - 1) + nelements2*typei + nelements2*nelements*n;                        
-                        etm[nijk] += rbf*abf[p];
-                        //nijk = natom*((elemindex[typej + typek*nelements] - 1) + nelements2*typei + nelements2*nelements*n);
-                        //eatom[i + nijk] += rbf*abf[p];
-                    }                    
-                }
-            }
+        for (int m=0; m<nrbf; m++) {
+          uj = e2ij[lj + s + Nij*m];
+          uk = e2ij[lk + s + Nij*m];
+          rbf = uj*uk;
+          for (int p=0; p <nabf1; p++) {            
+            n = p + (nabf1)*m;
+            nijk = (elemindex[typej + typek*nelements] - 1) + nelements2*typei + nelements2*nelements*n;            
+            etm[nijk] += rbf*abf[p];
+          }          
         }
-        for (int m=0; m<nrbf*nabf1*nelements2*nelements; m++)
-            eatom[ii + natom*m] += etm[m];
+      }
     }
+    for (int m=0; m<nrbf*nabf1*nelements2*nelements; m++)
+      eatom[ii + natom*m] += etm[m];
+  }
 }
 
 
 void CPOD::poddesc_ij(double *eatom1, double *eatom2, double *eatom3, double *rij, double *Phi, double *besselparams, 
-            double *tmpmem, double rin, double rcut, int *pairnumsum, int *atomtype, int *idxi, int *ti, int *tj, 
-            int *elemindex, int *pdegree, int nbesselpars, int nrbf2, int nrbf3, int nabf, int nelements, int Nij, int natom)
-{       
-    int nrbf = PODMAX(nrbf2, nrbf3);
-    int ns = pdegree[0]*nbesselpars + pdegree[1];
-    
-    double *e2ij = &tmpmem[0]; // Nij*nrbf
-    double *e2ijt = &tmpmem[Nij*nrbf]; // Nij*ns
+      double *tmpmem, double rin, double rcut, int *pairnumsum, int *atomtype, int *idxi, int *ti, int *tj, 
+      int *elemindex, int *pdegree, int nbesselpars, int nrbf2, int nrbf3, int nabf, int nelements, int Nij, int natom)
+{     
+  int nrbf = PODMAX(nrbf2, nrbf3);
+  int ns = pdegree[0]*nbesselpars + pdegree[1];
+  
+  double *e2ij = &tmpmem[0]; // Nij*nrbf
+  double *e2ijt = &tmpmem[Nij*nrbf]; // Nij*ns
+  
+  // orthogonal radial basis functions
 
-//     struct timeval tv1, tv2;    
-//     gettimeofday(&tv1, NULL); 
+  this->podradialbasis(e2ijt, rij, besselparams, rin, rcut-rin, pdegree[0], pdegree[1], nbesselpars, Nij);
+  this->podMatMul(e2ij, e2ijt, Phi, Nij, ns, nrbf);
     
-    // orthogonal radial basis functions
-    this->podradialbasis(e2ijt, rij, besselparams, rin, rcut-rin, pdegree[0], pdegree[1], nbesselpars, Nij);
-    this->podMatMul(e2ij, e2ijt, Phi, Nij, ns, nrbf);
-      
-    // one-body descriptors
-    this->pod1body(eatom1, atomtype, nelements, natom);
+  // one-body descriptors
 
-    this->podtally2b(eatom2, e2ij, idxi, ti, tj, elemindex, nelements, nrbf2, natom, Nij);   
+  this->pod1body(eatom1, atomtype, nelements, natom);
 
-//     gettimeofday(&tv2, NULL);            
-//     printf("\nExecution time (in millisec) for pod2body %g\n", 
-//         (double)(tv2.tv_usec-tv1.tv_usec)/1000 + 
-//         (double)(tv2.tv_sec -tv1.tv_sec )*1000);    
-//     
-//     gettimeofday(&tv1, NULL); 
-    
-    // three-body descriptors
-    this->pod3body(eatom3, rij, e2ij, &tmpmem[Nij*nrbf], elemindex, pairnumsum, 
-             idxi, ti, tj, nrbf3, nabf, nelements, natom, Nij);     
-        
-//     gettimeofday(&tv2, NULL);            
-//     printf("\nExecution time (in millisec) for pod3body %g\n", 
-//         (double)(tv2.tv_usec-tv1.tv_usec)/1000 + 
-//         (double)(tv2.tv_sec -tv1.tv_sec )*1000);    
-    
+  this->podtally2b(eatom2, e2ij, idxi, ti, tj, elemindex, nelements, nrbf2, natom, Nij);   
+  
+  // three-body descriptors
+
+  this->pod3body(eatom3, rij, e2ij, &tmpmem[Nij*nrbf], elemindex, pairnumsum, 
+       idxi, ti, tj, nrbf3, nabf, nelements, natom, Nij);   
+  
 }
 
 void CPOD::snapComputeUij(double *Sr, double *Si, double *rootpqarray, double *rij, 
-        double *wjelem, double *radelem, double rmin0, double rfac0, double rcutfac, int *idxu_block,  
-        int *ti, int *tj, int twojmax, int idxu_max, int ijnum, int switch_flag)                
-{    
-  for(int ij=0; ij<ijnum; ij++) {        
-    double x = rij[ij*3+0];
-    double y = rij[ij*3+1];
-    double z = rij[ij*3+2];
-    double rsq = x * x + y * y + z * z;
-    double r = sqrt(rsq);
+    double *wjelem, double *radelem, double rmin0, double rfac0, double rcutfac, int *idxu_block,  
+    int *ti, int *tj, int twojmax, int idxu_max, int ijnum, int switch_flag)        
+{  
+  for(int ij=0; ij<ijnum; ij++) {    
+  double x = rij[ij*3+0];
+  double y = rij[ij*3+1];
+  double z = rij[ij*3+2];
+  double rsq = x * x + y * y + z * z;
+  double r = sqrt(rsq);
 
-    double rcutij = (radelem[ti[ij]]+radelem[tj[ij]])*rcutfac; //(radelem[type[ii]]+radelem[type[jj]])*rcutfac;
-    double rscale0 = rfac0 * M_PI / (rcutij - rmin0);
-    double theta0 = (r - rmin0) * rscale0;
-    double z0 = r / tan(theta0);                
-            
-    double sfac = 0.0; 
-    if (switch_flag == 0) {
-        sfac = 1.0;
+  double rcutij = (radelem[ti[ij]]+radelem[tj[ij]])*rcutfac; //(radelem[type[ii]]+radelem[type[jj]])*rcutfac;
+  double rscale0 = rfac0 * M_PI / (rcutij - rmin0);
+  double theta0 = (r - rmin0) * rscale0;
+  double z0 = r / tan(theta0);        
+      
+  double sfac = 0.0; 
+  if (switch_flag == 0) {
+    sfac = 1.0;
+  }
+  else if (switch_flag == 1) {
+    if (r <= rmin0) {
+      sfac = 1.0;
     }
-    else if (switch_flag == 1) {
-        if (r <= rmin0) {
-            sfac = 1.0;
-        }
-        else if(r > rcutij) {
-            sfac = 0.0;
-        }
-        else {
-            double rcutfac0 = M_PI / (rcutij - rmin0);
-            sfac =  0.5 * (cos((r - rmin0) * rcutfac0) + 1.0);   
-        }
-    } 
-    sfac *= wjelem[tj[ij]];
-    
-    double r0inv;
-    double a_r, a_i, b_r, b_i;
-    double rootpq;
-    int jdim = twojmax + 1;
+    else if(r > rcutij) {
+      sfac = 0.0;
+    }
+    else {
+      double rcutfac0 = M_PI / (rcutij - rmin0);
+      sfac =  0.5 * (cos((r - rmin0) * rcutfac0) + 1.0);   
+    }
+  } 
+  sfac *= wjelem[tj[ij]];
   
-    r0inv = 1.0 / sqrt(r * r + z0 * z0);
-    a_r = r0inv * z0;
-    a_i = -r0inv * z;
-    b_r = r0inv * y;
-    b_i = -r0inv * x;
+  double r0inv;
+  double a_r, a_i, b_r, b_i;
+  double rootpq;
+  int jdim = twojmax + 1;
+  
+  r0inv = 1.0 / sqrt(r * r + z0 * z0);
+  a_r = r0inv * z0;
+  a_i = -r0inv * z;
+  b_r = r0inv * y;
+  b_i = -r0inv * x;
+  
+  Sr[ij+0*ijnum] = 1.0;
+  Si[ij+0*ijnum] = 0.0;
+  for (int j = 1; j <= twojmax; j++) {
+    int jju = idxu_block[j];
+    int jjup = idxu_block[j-1];
     
-    Sr[ij+0*ijnum] = 1.0;
-    Si[ij+0*ijnum] = 0.0;
-    for (int j = 1; j <= twojmax; j++) {
-        int jju = idxu_block[j];
-        int jjup = idxu_block[j-1];
-        
-        // fill in left side of matrix layer from previous layer
-        for (int mb = 0; 2*mb <= j; mb++) {
-            Sr[ij+jju*ijnum] = 0.0;
-            Si[ij+jju*ijnum] = 0.0;
-            for (int ma = 0; ma < j; ma++) {
-                rootpq = rootpqarray[(j - ma)*jdim + (j - mb)];
-                int njju = ij+jju*ijnum;
-                int njju1 = ij+(jju+1)*ijnum;
-                int njjup = ij+jjup*ijnum;
-                double u_r = Sr[njjup];
-                double u_i = Si[njjup];
+    // fill in left side of matrix layer from previous layer
 
-                Sr[njju] += rootpq * (a_r * u_r + a_i * u_i);
-                Si[njju] += rootpq * (a_r * u_i - a_i * u_r);
+    for (int mb = 0; 2*mb <= j; mb++) {
+      Sr[ij+jju*ijnum] = 0.0;
+      Si[ij+jju*ijnum] = 0.0;
+      for (int ma = 0; ma < j; ma++) {
+        rootpq = rootpqarray[(j - ma)*jdim + (j - mb)];
+        int njju = ij+jju*ijnum;
+        int njju1 = ij+(jju+1)*ijnum;
+        int njjup = ij+jjup*ijnum;
+        double u_r = Sr[njjup];
+        double u_i = Si[njjup];
 
-                rootpq = rootpqarray[(ma + 1)*jdim + (j - mb)];
-                Sr[njju1] = -rootpq * (b_r * u_r + b_i * u_i);
-                Si[njju1] = -rootpq * (b_r * u_i - b_i * u_r);
-                jju++;
-                jjup++;
-            }
-            jju++;
+        Sr[njju] += rootpq * (a_r * u_r + a_i * u_i);
+        Si[njju] += rootpq * (a_r * u_i - a_i * u_r);
+
+        rootpq = rootpqarray[(ma + 1)*jdim + (j - mb)];
+        Sr[njju1] = -rootpq * (b_r * u_r + b_i * u_i);
+        Si[njju1] = -rootpq * (b_r * u_i - b_i * u_r);
+        jju++;
+        jjup++;
+      }
+      jju++;
+    }
+           
+    jju = idxu_block[j];
+    jjup = jju+(j+1)*(j+1)-1;
+    int mbpar = 1;
+    for (int mb = 0; 2*mb <= j; mb++) {
+      int mapar = mbpar;
+      for (int ma = 0; ma <= j; ma++) {
+        int njju = ij+jju*ijnum;
+        int njjup = ij+jjup*ijnum;
+        if (mapar == 1) {
+          Sr[njjup] = Sr[njju];
+          Si[njjup] = -Si[njju];
+        } else {
+          Sr[njjup] = -Sr[njju];
+          Si[njjup] =  Si[njju];
         }
-                   
-        jju = idxu_block[j];
-        jjup = jju+(j+1)*(j+1)-1;
-        int mbpar = 1;
-        for (int mb = 0; 2*mb <= j; mb++) {
-            int mapar = mbpar;
-            for (int ma = 0; ma <= j; ma++) {
-                int njju = ij+jju*ijnum;
-                int njjup = ij+jjup*ijnum;
-                if (mapar == 1) {
-                    Sr[njjup] = Sr[njju];
-                    Si[njjup] = -Si[njju];
-                } else {
-                    Sr[njjup] = -Sr[njju];
-                    Si[njjup] =  Si[njju];
-                }
-                mapar = -mapar;
-                jju++;
-                jjup--;
-            }
-            mbpar = -mbpar;
-        }        
-    }        
-    
-    for (int k=0; k<idxu_max; k++) {
-        int ijk = ij + ijnum*k;
-        Sr[ijk] = sfac*Sr[ijk];
-        Si[ijk] = sfac*Si[ijk];
-    }            
+        mapar = -mapar;
+        jju++;
+        jjup--;
+      }
+      mbpar = -mbpar;
+    }    
+  }    
+  
+  for (int k=0; k<idxu_max; k++) {
+    int ijk = ij + ijnum*k;
+    Sr[ijk] = sfac*Sr[ijk];
+    Si[ijk] = sfac*Si[ijk];
+  }      
   }
 };
 
 void CPOD::snapdesc_ij(double *blist, double *rij, double *tmpmem, int *atomtype, int *idxi, 
-        int *ti, int *tj, int natom, int Nij)            
-{    
-    int idxu_max = sna.idxu_max;
-    int idxb_max = sna.idxb_max;
-    int idxz_max = sna.idxz_max;    
-    int twojmax = sna.twojmax;
-    int nelements = sna.nelements;    
-    int ndoubles = sna.ndoubles;   
-    int bnormflag = sna.bnormflag;
-    int chemflag = sna.chemflag;    
-    int switchflag = sna.switchflag;    
-    //int bzeroflag = sna.bzeroflag;
-    int wselfallflag = sna.wselfallflag;
-    int nelem = (chemflag) ? nelements : 1;
+    int *ti, int *tj, int natom, int Nij)      
+{  
+  int idxu_max = sna.idxu_max;
+  int idxb_max = sna.idxb_max;
+  int idxz_max = sna.idxz_max;  
+  int twojmax = sna.twojmax;
+  int nelements = sna.nelements;  
+  int ndoubles = sna.ndoubles;   
+  int bnormflag = sna.bnormflag;
+  int chemflag = sna.chemflag;  
+  int switchflag = sna.switchflag;  
+  int wselfallflag = sna.wselfallflag;
+  int nelem = (chemflag) ? nelements : 1;
+  
+  int *map = sna.map;
+  int *idxz = sna.idxz;
+  int *idxz_block = sna.idxz_block;
+  int *idxb = sna.idxb;
+  int *idxu_block = sna.idxu_block;
+  int *idxcg_block = sna.idxcg_block;   
+  
+  double wself = sna.wself;
+  double rmin0 = sna.rmin0;
+  double rfac0 = sna.rfac0;
+  double rcutfac = sna.rcutfac;
+  double *rootpqarray = sna.rootpqarray;
+  double *cglist = sna.cglist;
+  double *radelem = sna.radelem;
+  double *wjelem = sna.wjelem; 
+      
+  int ne = 0;
+  double *Ur = &tmpmem[ne]; 
+  double *Zr = &tmpmem[ne]; 
+  ne += PODMAX(idxu_max*Nij, idxz_max*ndoubles*natom); 
+  double *Ui = &tmpmem[ne]; 
+  double *Zi = &tmpmem[ne]; 
+  ne += PODMAX(idxu_max*Nij, idxz_max*ndoubles*natom); 
+  double *Utotr = &tmpmem[ne];
+  ne += idxu_max*nelements*natom;
+  double *Utoti = &tmpmem[ne];    
+          
+  this->snapComputeUij(Ur, Ui, rootpqarray, rij, wjelem, radelem, rmin0, 
+     rfac0, rcutfac, idxu_block, ti, tj, twojmax, idxu_max, Nij, switchflag);
     
-    int *map = sna.map;
-    int *idxz = sna.idxz;
-    int *idxz_block = sna.idxz_block;
-    int *idxb = sna.idxb;
-    //int *idxb_block = sna.idxb_block;
-    int *idxu_block = sna.idxu_block;
-    int *idxcg_block = sna.idxcg_block;   
+  this->snapZeroUarraytot2(Utotr, Utoti, wself, idxu_block, atomtype, map, idxi, wselfallflag, 
+      chemflag, idxu_max, nelem, twojmax, natom);
+
+  this->snapAddUarraytot(Utotr, Utoti, Ur, Ui, map, idxi, tj, idxu_max, natom, Nij, chemflag);  
     
-    double wself = sna.wself;
-    double rmin0 = sna.rmin0;
-    double rfac0 = sna.rfac0;
-    double rcutfac = sna.rcutfac;
-    double *rootpqarray = sna.rootpqarray;
-    double *cglist = sna.cglist;
-    double *radelem = sna.radelem;
-    double *wjelem = sna.wjelem; 
-            
-    int ne = 0;
-    double *Ur = &tmpmem[ne]; 
-    double *Zr = &tmpmem[ne]; 
-    ne += PODMAX(idxu_max*Nij, idxz_max*ndoubles*natom); 
-    double *Ui = &tmpmem[ne]; 
-    double *Zi = &tmpmem[ne]; 
-    ne += PODMAX(idxu_max*Nij, idxz_max*ndoubles*natom); 
-    double *Utotr = &tmpmem[ne];
-    ne += idxu_max*nelements*natom;
-    double *Utoti = &tmpmem[ne];        
-                    
-    this->snapComputeUij(Ur, Ui, rootpqarray, rij, wjelem, radelem, rmin0, 
-         rfac0, rcutfac, idxu_block, ti, tj, twojmax, idxu_max, Nij, switchflag);
-        
-    this->snapZeroUarraytot2(Utotr, Utoti, wself, idxu_block, atomtype, map, idxi, wselfallflag, 
-            chemflag, idxu_max, nelem, twojmax, natom);
+  this->snapComputeZi2(Zr, Zi, Utotr, Utoti, cglist, idxz, idxu_block, 
+      idxcg_block, twojmax, idxu_max, idxz_max, nelem, bnormflag, natom);
 
-    this->snapAddUarraytot(Utotr, Utoti, Ur, Ui, map, idxi, tj, idxu_max, natom, Nij, chemflag);    
-        
-    this->snapComputeZi2(Zr, Zi, Utotr, Utoti, cglist, idxz, idxu_block, 
-          idxcg_block, twojmax, idxu_max, idxz_max, nelem, bnormflag, natom);
-
-    this->snapComputeBi1(blist, Zr, Zi, Utotr, Utoti, idxb, idxu_block, idxz_block, twojmax, idxb_max, 
-            idxu_max, idxz_max, nelem, natom);                        
+  this->snapComputeBi1(blist, Zr, Zi, Utotr, Utoti, idxb, idxu_block, idxz_block, twojmax, idxb_max, 
+      idxu_max, idxz_max, nelem, natom);            
 }
 
 void CPOD::linear_descriptors_ij(double *gd, double *eatom, double *rij, double *tmpmem, int *pairnumsum,
-        int *atomtype, int *idxi, int *ti, int *tj, int natom, int Nij)
+    int *atomtype, int *idxi, int *ti, int *tj, int natom, int Nij)
 {
-    int nelements = pod.nelements;
-    int nbesselpars = pod.nbesselpars;
-    int nrbf2 = pod.nbf2;
-    int nabf3 = pod.nabf3;
-    int nrbf3 = pod.nrbf3;
-    int nd1 = pod.nd1;
-    int nd2 = pod.nd2;
-    int nd3 = pod.nd3;
-    int nd4 = pod.nd4;
-    int nd1234 = nd1+nd2+nd3+nd4;     
-    int *pdegree2 = pod.twobody;
-    int *elemindex = pod.elemindex;
-    double rin = pod.rin;
-    double rcut = pod.rcut;
-    double *Phi2 = pod.Phi2;
-    double *besselparams = pod.besselparams;        
+  int nelements = pod.nelements;
+  int nbesselpars = pod.nbesselpars;
+  int nrbf2 = pod.nbf2;
+  int nabf3 = pod.nabf3;
+  int nrbf3 = pod.nrbf3;
+  int nd1 = pod.nd1;
+  int nd2 = pod.nd2;
+  int nd3 = pod.nd3;
+  int nd4 = pod.nd4;
+  int nd1234 = nd1+nd2+nd3+nd4;   
+  int *pdegree2 = pod.twobody;
+  int *elemindex = pod.elemindex;
+  double rin = pod.rin;
+  double rcut = pod.rcut;
+  double *Phi2 = pod.Phi2;
+  double *besselparams = pod.besselparams;    
+  
+  double *eatom1 = &eatom[0];
+  double *eatom2 = &eatom[0+natom*nd1];
+  double *eatom3 = &eatom[0+natom*(nd1+nd2)];
+  double *eatom4 = &eatom[0+natom*(nd1+nd2+nd3)];  
     
-    double *eatom1 = &eatom[0];
-    double *eatom2 = &eatom[0+natom*nd1];
-    double *eatom3 = &eatom[0+natom*(nd1+nd2)];
-    double *eatom4 = &eatom[0+natom*(nd1+nd2+nd3)];    
-        
-    podArraySetValue(eatom1, 0.0, natom*nd1234);    
-    
-    // peratom descriptors for one-body, two-body, and three-body linear potentials
-    this->poddesc_ij(eatom1, eatom2, eatom3, rij, Phi2, besselparams, 
-            tmpmem, rin, rcut, pairnumsum, atomtype, idxi, ti, tj, elemindex, pdegree2, 
-            nbesselpars, nrbf2, nrbf3, nabf3, nelements, Nij, natom);                    
-    
-    // peratom snap descriptors
-    if (pod.snaptwojmax>0) 
-        this->snapdesc_ij(eatom4, rij, tmpmem, atomtype, idxi, ti, tj, natom, Nij);                
-    
-    // global descriptors for one-body, two-body, three-body, and four-bodt linear potentials    
-    podArraySetValue(tmpmem, 1.0, natom);
-    
-    char cht = 'T';
-    double one = 1.0;    
-    int inc1 = 1;
-    DGEMV(&cht, &natom, &nd1234, &one, eatom1, &natom, tmpmem, &inc1, &one, gd, &inc1);                        
+  podArraySetValue(eatom1, 0.0, natom*nd1234);  
+  
+  // peratom descriptors for one-body, two-body, and three-body linear potentials
+
+  this->poddesc_ij(eatom1, eatom2, eatom3, rij, Phi2, besselparams, 
+      tmpmem, rin, rcut, pairnumsum, atomtype, idxi, ti, tj, elemindex, pdegree2, 
+      nbesselpars, nrbf2, nrbf3, nabf3, nelements, Nij, natom);          
+  
+  // peratom snap descriptors
+
+  if (pod.snaptwojmax>0) 
+    this->snapdesc_ij(eatom4, rij, tmpmem, atomtype, idxi, ti, tj, natom, Nij);        
+  
+  // global descriptors for one-body, two-body, three-body, and four-bodt linear potentials 
+
+  podArraySetValue(tmpmem, 1.0, natom);
+  
+  char cht = 'T';
+  double one = 1.0;  
+  int inc1 = 1;
+  DGEMV(&cht, &natom, &nd1234, &one, eatom1, &natom, tmpmem, &inc1, &one, gd, &inc1);            
 }
 
 double CPOD::calculate_energy(double *effectivecoeff, double *gd, double *coeff)
-{        
-    int nd1 = pod.nd1;
-    int nd2 = pod.nd2;
-    int nd3 = pod.nd3;
-    int nd4 = pod.nd4;
-    int nd1234 = nd1+nd2+nd3+nd4;        
-    int nd22 = pod.nd22;
-    int nd23 = pod.nd23;
-    int nd24 = pod.nd24;
-    int nd33 = pod.nd33;
-    int nd34 = pod.nd34;
-    int nd44 = pod.nd44;
-    int nd234 = pod.nd234;
-    int nd333 = pod.nd333;
-    int nd444 = pod.nd444;    
-    int nc2 = pod.nc2;
-    int nc3 = pod.nc3;
-    int nc4 = pod.nc4;
-        
-    // two-body, three-body, and four-body descriptors
-    double *d2 = &gd[nd1];
-    double *d3 = &gd[nd1+nd2];
-    double *d4 = &gd[nd1+nd2+nd3];
-        
-    // quadratic and cubic POD coefficients
-    double *coeff22 = &coeff[nd1234];
-    double *coeff23 = &coeff[nd1234+nd22];
-    double *coeff24 = &coeff[nd1234+nd22+nd23];
-    double *coeff33 = &coeff[nd1234+nd22+nd23+nd24];
-    double *coeff34 = &coeff[nd1234+nd22+nd23+nd24+nd33];
-    double *coeff44 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34];  
-    double *coeff234 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44];  
-    double *coeff333 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234];  
-    double *coeff444 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333];  
-                    
-    // calculate energy for linear potentials
-    double energy = 0.0;
-    for (int i=0; i< nd1234; i++) {
-        effectivecoeff[i] = 0.0;    
-        energy += coeff[i]*gd[i];    
-    }
+{    
+  int nd1 = pod.nd1;
+  int nd2 = pod.nd2;
+  int nd3 = pod.nd3;
+  int nd4 = pod.nd4;
+  int nd1234 = nd1+nd2+nd3+nd4;    
+  int nd22 = pod.nd22;
+  int nd23 = pod.nd23;
+  int nd24 = pod.nd24;
+  int nd33 = pod.nd33;
+  int nd34 = pod.nd34;
+  int nd44 = pod.nd44;
+  int nd234 = pod.nd234;
+  int nd333 = pod.nd333;
+  int nd444 = pod.nd444;  
+  int nc2 = pod.nc2;
+  int nc3 = pod.nc3;
+  int nc4 = pod.nc4;
     
-    // effective POD coefficients for calculating force 
-    //double *c1 = &effectivecoeff[0];
-    double *c2 = &effectivecoeff[nd1];  
-    double *c3 = &effectivecoeff[nd1+nd2];
-    double *c4 = &effectivecoeff[nd1+nd2+nd3];
-    
-    // calculate energy for quadratic22 potential
-    if (nd22>0) energy += this->quadratic_coefficients(c2, d2, coeff22, pod.quadratic22, nc2);
-    
-    // calculate energy for quadratic23 potential
-    if (nd23>0) energy += this->quadratic_coefficients(c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3);
-    
-    // calculate energy for quadratic24 potential
-    if (nd24>0) energy += this->quadratic_coefficients(c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4);
-    
-    // calculate energy for quadratic33 potential
-    if (nd33>0) energy += this->quadratic_coefficients(c3, d3, coeff33, pod.quadratic33, nc3);
-    
-    // calculate energy for quadratic34 potential
-    if (nd34>0) energy += this->quadratic_coefficients(c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4);
-    
-    // calculate energy for quadratic44 potential
-    if (nd44>0) energy += this->quadratic_coefficients(c4, d4, coeff44, pod.quadratic44, nc4);
-    
-    // calculate energy for cubic234 potential
-    if (nd234>0) energy += this->cubic_coefficients(c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4);
-    
-    // calculate energy for cubic333 potential
-    if (nd333>0) energy += this->cubic_coefficients(c3, d3, coeff333, pod.cubic333, nc3);
+  // two-body, three-body, and four-body descriptors
 
-    // calculate energy for cubic444 potential
-    if (nd444>0) energy += this->cubic_coefficients(c4, d4, coeff444, pod.cubic444, nc4);
+  double *d2 = &gd[nd1];
+  double *d3 = &gd[nd1+nd2];
+  double *d4 = &gd[nd1+nd2+nd3];
     
-    // calculate effective POD coefficients
-    for (int i=0; i< nd1234; i++) effectivecoeff[i] += coeff[i];    
-                
-    return energy;
+  // quadratic and cubic POD coefficients
+
+  double *coeff22 = &coeff[nd1234];
+  double *coeff23 = &coeff[nd1234+nd22];
+  double *coeff24 = &coeff[nd1234+nd22+nd23];
+  double *coeff33 = &coeff[nd1234+nd22+nd23+nd24];
+  double *coeff34 = &coeff[nd1234+nd22+nd23+nd24+nd33];
+  double *coeff44 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34];  
+  double *coeff234 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44];  
+  double *coeff333 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234];  
+  double *coeff444 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333];  
+          
+  // calculate energy for linear potentials
+
+  double energy = 0.0;
+  for (int i=0; i< nd1234; i++) {
+    effectivecoeff[i] = 0.0;  
+    energy += coeff[i]*gd[i];  
+  }
+  
+  // effective POD coefficients for calculating force 
+
+  double *c2 = &effectivecoeff[nd1];  
+  double *c3 = &effectivecoeff[nd1+nd2];
+  double *c4 = &effectivecoeff[nd1+nd2+nd3];
+  
+  // calculate energy for quadratic22 potential
+
+  if (nd22>0) energy += this->quadratic_coefficients(c2, d2, coeff22, pod.quadratic22, nc2);
+  
+  // calculate energy for quadratic23 potential
+
+  if (nd23>0) energy += this->quadratic_coefficients(c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3);
+  
+  // calculate energy for quadratic24 potential
+
+  if (nd24>0) energy += this->quadratic_coefficients(c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4);
+  
+  // calculate energy for quadratic33 potential
+
+  if (nd33>0) energy += this->quadratic_coefficients(c3, d3, coeff33, pod.quadratic33, nc3);
+  
+  // calculate energy for quadratic34 potential
+
+  if (nd34>0) energy += this->quadratic_coefficients(c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4);
+  
+  // calculate energy for quadratic44 potential
+
+  if (nd44>0) energy += this->quadratic_coefficients(c4, d4, coeff44, pod.quadratic44, nc4);
+  
+  // calculate energy for cubic234 potential
+
+  if (nd234>0) energy += this->cubic_coefficients(c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4);
+  
+  // calculate energy for cubic333 potential
+
+  if (nd333>0) energy += this->cubic_coefficients(c3, d3, coeff333, pod.cubic333, nc3);
+
+  // calculate energy for cubic444 potential
+
+  if (nd444>0) energy += this->cubic_coefficients(c4, d4, coeff444, pod.cubic444, nc4);
+  
+  // calculate effective POD coefficients
+
+  for (int i=0; i< nd1234; i++) effectivecoeff[i] += coeff[i];  
+        
+  return energy;
 }
 
 double CPOD::calculate_energy(double *energycoeff, double *forcecoeff, double *gd, double *coeff)
-{        
-    int nd1 = pod.nd1;
-    int nd2 = pod.nd2;
-    int nd3 = pod.nd3;
-    int nd4 = pod.nd4;
-    int nd1234 = nd1+nd2+nd3+nd4;        
-    int nd22 = pod.nd22;
-    int nd23 = pod.nd23;
-    int nd24 = pod.nd24;
-    int nd33 = pod.nd33;
-    int nd34 = pod.nd34;
-    int nd44 = pod.nd44;
-    int nd234 = pod.nd234;
-    int nd333 = pod.nd333;
-    int nd444 = pod.nd444;    
-    int nc2 = pod.nc2;
-    int nc3 = pod.nc3;
-    int nc4 = pod.nc4;
+{    
+  int nd1 = pod.nd1;
+  int nd2 = pod.nd2;
+  int nd3 = pod.nd3;
+  int nd4 = pod.nd4;
+  int nd1234 = nd1+nd2+nd3+nd4;    
+  int nd22 = pod.nd22;
+  int nd23 = pod.nd23;
+  int nd24 = pod.nd24;
+  int nd33 = pod.nd33;
+  int nd34 = pod.nd34;
+  int nd44 = pod.nd44;
+  int nd234 = pod.nd234;
+  int nd333 = pod.nd333;
+  int nd444 = pod.nd444;  
+  int nc2 = pod.nc2;
+  int nc3 = pod.nc3;
+  int nc4 = pod.nc4;
+    
+  // two-body, three-body, and four-body descriptors
+
+  double *d2 = &gd[nd1];
+  double *d3 = &gd[nd1+nd2];
+  double *d4 = &gd[nd1+nd2+nd3];
+    
+  // quadratic and cubic POD coefficients
+
+  double *coeff22 = &coeff[nd1234];
+  double *coeff23 = &coeff[nd1234+nd22];
+  double *coeff24 = &coeff[nd1234+nd22+nd23];
+  double *coeff33 = &coeff[nd1234+nd22+nd23+nd24];
+  double *coeff34 = &coeff[nd1234+nd22+nd23+nd24+nd33];
+  double *coeff44 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34];  
+  double *coeff234 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44];  
+  double *coeff333 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234];  
+  double *coeff444 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333];  
+          
+  // calculate energy for linear potentials
+
+  double energy = 0.0;
+  for (int i=0; i< nd1234; i++) {
+    energycoeff[i] = 0.0;  
+    forcecoeff[i] = 0.0;  
+    energy += coeff[i]*gd[i];  
+  }
+  
+  // effective POD coefficients for calculating force 
+
+  double *c2 = &forcecoeff[nd1];  
+  double *c3 = &forcecoeff[nd1+nd2];
+  double *c4 = &forcecoeff[nd1+nd2+nd3];
+
+  double *ce2 = &energycoeff[nd1];  
+  double *ce3 = &energycoeff[nd1+nd2];
+  double *ce4 = &energycoeff[nd1+nd2+nd3];
+
+  // calculate energy for quadratic22 potential
+
+  if (nd22>0) energy += this->quadratic_coefficients(ce2, c2, d2, coeff22, pod.quadratic22, nc2);
+  
+  // calculate energy for quadratic23 potential
+
+  if (nd23>0) energy += this->quadratic_coefficients(ce2, ce3, c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3);
+  
+  // calculate energy for quadratic24 potential
+
+  if (nd24>0) energy += this->quadratic_coefficients(ce2, ce4, c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4);
+  
+  // calculate energy for quadratic33 potential
+
+  if (nd33>0) energy += this->quadratic_coefficients(ce3, c3, d3, coeff33, pod.quadratic33, nc3);
+  
+  // calculate energy for quadratic34 potential
+
+  if (nd34>0) energy += this->quadratic_coefficients(ce3, ce4, c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4);
+  
+  // calculate energy for quadratic44 potential
+
+  if (nd44>0) energy += this->quadratic_coefficients(ce4, c4, d4, coeff44, pod.quadratic44, nc4);
+  
+  // calculate energy for cubic234 potential
+
+  if (nd234>0) energy += this->cubic_coefficients(ce2, ce3, ce4, c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4);
+  
+  // calculate energy for cubic333 potential
+
+  if (nd333>0) energy += this->cubic_coefficients(ce3, c3, d3, coeff333, pod.cubic333, nc3);
+
+  // calculate energy for cubic444 potential
+
+  if (nd444>0) energy += this->cubic_coefficients(ce4, c4, d4, coeff444, pod.cubic444, nc4);
+  
+  // calculate effective POD coefficients
+
+  for (int i=0; i< nd1234; i++) {
+    energycoeff[i] += coeff[i];  
+    forcecoeff[i] += coeff[i];  
+  }
         
-    // two-body, three-body, and four-body descriptors
-    double *d2 = &gd[nd1];
-    double *d3 = &gd[nd1+nd2];
-    double *d4 = &gd[nd1+nd2+nd3];
-        
-    // quadratic and cubic POD coefficients
-    double *coeff22 = &coeff[nd1234];
-    double *coeff23 = &coeff[nd1234+nd22];
-    double *coeff24 = &coeff[nd1234+nd22+nd23];
-    double *coeff33 = &coeff[nd1234+nd22+nd23+nd24];
-    double *coeff34 = &coeff[nd1234+nd22+nd23+nd24+nd33];
-    double *coeff44 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34];  
-    double *coeff234 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44];  
-    double *coeff333 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234];  
-    double *coeff444 = &coeff[nd1234+nd22+nd23+nd24+nd33+nd34+nd44+nd234+nd333];  
-                    
-    // calculate energy for linear potentials
-    double energy = 0.0;
-    for (int i=0; i< nd1234; i++) {
-        energycoeff[i] = 0.0;    
-        forcecoeff[i] = 0.0;    
-        energy += coeff[i]*gd[i];    
-    }
-    
-    // effective POD coefficients for calculating force 
-    //double *c1 = &forcecoeff[0];
-    double *c2 = &forcecoeff[nd1];  
-    double *c3 = &forcecoeff[nd1+nd2];
-    double *c4 = &forcecoeff[nd1+nd2+nd3];
-
-    double *ce2 = &energycoeff[nd1];  
-    double *ce3 = &energycoeff[nd1+nd2];
-    double *ce4 = &energycoeff[nd1+nd2+nd3];
-
-    // calculate energy for quadratic22 potential
-    if (nd22>0) energy += this->quadratic_coefficients(ce2, c2, d2, coeff22, pod.quadratic22, nc2);
-
-    
-    // calculate energy for quadratic23 potential
-    if (nd23>0) energy += this->quadratic_coefficients(ce2, ce3, c2, c3, d2, d3, coeff23, pod.quadratic23, nc2, nc3);
-    
-    // calculate energy for quadratic24 potential
-    if (nd24>0) energy += this->quadratic_coefficients(ce2, ce4, c2, c4, d2, d4, coeff24, pod.quadratic24, nc2, nc4);
-    
-    
-    // calculate energy for quadratic33 potential
-    if (nd33>0) energy += this->quadratic_coefficients(ce3, c3, d3, coeff33, pod.quadratic33, nc3);
-    
-    // calculate energy for quadratic34 potential
-    if (nd34>0) energy += this->quadratic_coefficients(ce3, ce4, c3, c4, d3, d4, coeff34, pod.quadratic34, nc3, nc4);
-    
-    // calculate energy for quadratic44 potential
-    if (nd44>0) energy += this->quadratic_coefficients(ce4, c4, d4, coeff44, pod.quadratic44, nc4);
-    
-    // calculate energy for cubic234 potential
-    if (nd234>0) energy += this->cubic_coefficients(ce2, ce3, ce4, c2, c3, c4, d2, d3, d4, coeff234, pod.cubic234, nc2, nc3, nc4);
-    
-    // calculate energy for cubic333 potential
-    if (nd333>0) energy += this->cubic_coefficients(ce3, c3, d3, coeff333, pod.cubic333, nc3);
-
-    // calculate energy for cubic444 potential
-    if (nd444>0) energy += this->cubic_coefficients(ce4, c4, d4, coeff444, pod.cubic444, nc4);
-    
-    // calculate effective POD coefficients
-    for (int i=0; i< nd1234; i++) {
-        energycoeff[i] += coeff[i];    
-        forcecoeff[i] += coeff[i];    
-    }
-                
-    return energy;
+  return energy;
 }
 
 void CPOD::pod2body_force(double *force, double *fij, double *coeff2, int *ai, int *aj, 
-        int *ti, int *tj, int *elemindex, int nelements, int nbf, int natom, int N)
+    int *ti, int *tj, int *elemindex, int nelements, int nbf, int natom, int N)
 {
-    int nelements2 = nelements*(nelements+1)/2;
-    for (int n=0; n<N; n++) {
-        int i1 = ai[n];
-        int j1 = aj[n];
-        int typei = ti[n]-1;
-        int typej = tj[n]-1;
-        for (int m=0; m<nbf; m++) {               
-            int im =  3*i1;
-            int jm =  3*j1;
-            int nm = n + N*m;
-            int km = (elemindex[typei + typej*nelements] - 1) + nelements2*m;
-            double ce = coeff2[km];
-            force[0 + im] += fij[0 + 3*nm]*ce;
-            force[1 + im] += fij[1 + 3*nm]*ce;
-            force[2 + im] += fij[2 + 3*nm]*ce;
-            force[0 + jm] -= fij[0 + 3*nm]*ce;
-            force[1 + jm] -= fij[1 + 3*nm]*ce;
-            force[2 + jm] -= fij[2 + 3*nm]*ce;          
-        }
+  int nelements2 = nelements*(nelements+1)/2;
+  for (int n=0; n<N; n++) {
+    int i1 = ai[n];
+    int j1 = aj[n];
+    int typei = ti[n]-1;
+    int typej = tj[n]-1;
+    for (int m=0; m<nbf; m++) {         
+      int im =  3*i1;
+      int jm =  3*j1;
+      int nm = n + N*m;
+      int km = (elemindex[typei + typej*nelements] - 1) + nelements2*m;
+      double ce = coeff2[km];
+      force[0 + im] += fij[0 + 3*nm]*ce;
+      force[1 + im] += fij[1 + 3*nm]*ce;
+      force[2 + im] += fij[2 + 3*nm]*ce;
+      force[0 + jm] -= fij[0 + 3*nm]*ce;
+      force[1 + jm] -= fij[1 + 3*nm]*ce;
+      force[2 + jm] -= fij[2 + 3*nm]*ce;      
     }
+  }
 }
 
 void CPOD::pod3body_force(double *force, double *yij, double *e2ij, double *f2ij, double *coeff3, double *tmpmem, 
-             int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, int *tj, int nrbf, int nabf, 
-             int nelements, int natom, int Nij)
+       int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, int *tj, int nrbf, int nabf, 
+       int nelements, int natom, int Nij)
 {   
-    int dim = 3, nabf1 = nabf + 1;
-    int nelements2 = nelements*(nelements+1)/2;
-    int n, c, nijk3, typei, typej, typek, ij, ik, i, j, k;
-    
-    double xij1, xij2, xij3, xik1, xik2, xik3;
-    double xdot, rijsq, riksq, rij, rik;
-    double costhe, sinthe, theta, dtheta; 
-    double tm, tm1, tm2, dct1, dct2, dct3, dct4, dct5, dct6;
-    //double uj, uk, rbf, drbf1, drbf2, drbf3, drbf4, drbf5, drbf6;
-    //double fj1, fj2, fj3, fk1, fk2, fk3;
-            
-    double *abf = &tmpmem[0];
-    double *dabf1 = &tmpmem[nabf1];
-    double *dabf2 = &tmpmem[2*nabf1];
-    double *dabf3 = &tmpmem[3*nabf1];
-    double *dabf4 = &tmpmem[4*nabf1];
-    double *dabf5 = &tmpmem[5*nabf1];
-    double *dabf6 = &tmpmem[6*nabf1];
-    
-    for (int ii=0; ii<natom; ii++) {
-        int numneigh = pairnumsum[ii+1] - pairnumsum[ii];      // number of pairs (i,j) around i         
-        int s = pairnumsum[ii];        
-        for (int lj=0; lj<numneigh ; lj++) {   // loop over each atom j around atom i            
-            ij = lj + s;
-            i = ai[ij];  // atom i                        
-            j = aj[ij];  // atom j    
-            typei = ti[ij] - 1;           
-            typej = tj[ij] - 1;                   
-            xij1 = yij[0+dim*ij];  // xj - xi           
-            xij2 = yij[1+dim*ij];  // xj - xi           
-            xij3 = yij[2+dim*ij];  // xj - xi           
-            rijsq = xij1*xij1 + xij2*xij2 + xij3*xij3;    
-            rij = pow(rijsq, 0.5);            
-            
-            double fixtmp,fiytmp,fiztmp;
-            fixtmp = fiytmp = fiztmp = 0.0;      
-            double fjxtmp,fjytmp,fjztmp;
-            fjxtmp = fjytmp = fjztmp = 0.0;                  
-            for (int lk=lj+1; lk<numneigh; lk++) { // loop over each atom k around atom i (k > j)
-                ik = lk + s;
-                k = aj[ik];  // atom k                       
-                typek = tj[ik] - 1;                         
-                xik1 = yij[0+dim*ik];  // xk - xi           
-                xik2 = yij[1+dim*ik];  // xk - xi           
-                xik3 = yij[2+dim*ik];  // xk - xi           s
-                riksq = xik1*xik1 + xik2*xik2 + xik3*xik3;                    
-                rik = pow(riksq, 0.5); 
+  int dim = 3, nabf1 = nabf + 1;
+  int nelements2 = nelements*(nelements+1)/2;
+  int n, c, nijk3, typei, typej, typek, ij, ik, i, j, k;
+  
+  double xij1, xij2, xij3, xik1, xik2, xik3;
+  double xdot, rijsq, riksq, rij, rik;
+  double costhe, sinthe, theta, dtheta; 
+  double tm, tm1, tm2, dct1, dct2, dct3, dct4, dct5, dct6;
+      
+  double *abf = &tmpmem[0];
+  double *dabf1 = &tmpmem[nabf1];
+  double *dabf2 = &tmpmem[2*nabf1];
+  double *dabf3 = &tmpmem[3*nabf1];
+  double *dabf4 = &tmpmem[4*nabf1];
+  double *dabf5 = &tmpmem[5*nabf1];
+  double *dabf6 = &tmpmem[6*nabf1];
+  
+  for (int ii=0; ii<natom; ii++) {
+    int numneigh = pairnumsum[ii+1] - pairnumsum[ii];    // number of pairs (i,j) around i     
+    int s = pairnumsum[ii];    
+    for (int lj=0; lj<numneigh ; lj++) {   // loop over each atom j around atom i      
+      ij = lj + s;
+      i = ai[ij];  // atom i            
+      j = aj[ij];  // atom j  
+      typei = ti[ij] - 1;       
+      typej = tj[ij] - 1;           
+      xij1 = yij[0+dim*ij];  // xj - xi       
+      xij2 = yij[1+dim*ij];  // xj - xi       
+      xij3 = yij[2+dim*ij];  // xj - xi       
+      rijsq = xij1*xij1 + xij2*xij2 + xij3*xij3;  
+      rij = pow(rijsq, 0.5);      
+      
+      double fixtmp,fiytmp,fiztmp;
+      fixtmp = fiytmp = fiztmp = 0.0;    
+      double fjxtmp,fjytmp,fjztmp;
+      fjxtmp = fjytmp = fjztmp = 0.0;          
+      for (int lk=lj+1; lk<numneigh; lk++) { // loop over each atom k around atom i (k > j)
+        ik = lk + s;
+        k = aj[ik];  // atom k             
+        typek = tj[ik] - 1;             
+        xik1 = yij[0+dim*ik];  // xk - xi       
+        xik2 = yij[1+dim*ik];  // xk - xi       
+        xik3 = yij[2+dim*ik];  // xk - xi       s
+        riksq = xik1*xik1 + xik2*xik2 + xik3*xik3;          
+        rik = pow(riksq, 0.5); 
 
-                xdot  = xij1*xik1 + xij2*xik2 + xij3*xik3;                
-                costhe = xdot/(rij*rik);    
-                costhe = costhe > 1.0 ? 1.0 : costhe;
-                costhe = costhe < -1.0 ? -1.0 : costhe;
-                xdot = costhe*(rij*rik);
+        xdot  = xij1*xik1 + xij2*xik2 + xij3*xik3;        
+        costhe = xdot/(rij*rik);  
+        costhe = costhe > 1.0 ? 1.0 : costhe;
+        costhe = costhe < -1.0 ? -1.0 : costhe;
+        xdot = costhe*(rij*rik);
 
-                sinthe = pow(1.0 - costhe*costhe, 0.5);
-                sinthe = sinthe > 1e-12 ? sinthe : 1e-12;    
-                theta = acos(costhe);            
-                dtheta = -1.0/sinthe; 
+        sinthe = pow(1.0 - costhe*costhe, 0.5);
+        sinthe = sinthe > 1e-12 ? sinthe : 1e-12;  
+        theta = acos(costhe);      
+        dtheta = -1.0/sinthe; 
 
-                tm1 = pow(rijsq,1.5)*rik;
-                tm2 = rij*pow(riksq,1.5);
-                tm1 = 1.0/tm1;
-                tm2 = 1.0/tm2;
-                dct1 = (xik1*rijsq - xij1*xdot)*tm1; 
-                dct2 = (xik2*rijsq - xij2*xdot)*tm1;
-                dct3 = (xik3*rijsq - xij3*xdot)*tm1;
-                dct4 = (xij1*riksq - xik1*xdot)*tm2;
-                dct5 = (xij2*riksq - xik2*xdot)*tm2;
-                dct6 = (xij3*riksq - xik3*xdot)*tm2;
+        tm1 = pow(rijsq,1.5)*rik;
+        tm2 = rij*pow(riksq,1.5);
+        tm1 = 1.0/tm1;
+        tm2 = 1.0/tm2;
+        dct1 = (xik1*rijsq - xij1*xdot)*tm1; 
+        dct2 = (xik2*rijsq - xij2*xdot)*tm1;
+        dct3 = (xik3*rijsq - xij3*xdot)*tm1;
+        dct4 = (xij1*riksq - xik1*xdot)*tm2;
+        dct5 = (xij2*riksq - xik2*xdot)*tm2;
+        dct6 = (xij3*riksq - xik3*xdot)*tm2;
 
-                for (int p=0; p <nabf1; p++) {
-                    abf[p] = cos(p*theta);                
-                    tm = -p*sin(p*theta)*dtheta;                    
-                    dabf1[p] = tm*dct1;
-                    dabf2[p] = tm*dct2;
-                    dabf3[p] = tm*dct3;
-                    dabf4[p] = tm*dct4;
-                    dabf5[p] = tm*dct5;
-                    dabf6[p] = tm*dct6;        
-                }
-
-                double fjx = 0.0, fjy = 0.0, fjz = 0.0;
-                double fkx = 0.0, fky = 0.0, fkz = 0.0;
-                
-                for (int m=0; m<nrbf; m++) {
-                    double uj = e2ij[lj + s + Nij*m];
-                    double uk = e2ij[lk + s + Nij*m];
-                    double rbf = uj*uk;
-                    double drbf1 = f2ij[0 + dim*(lj + s) + dim*Nij*m]*uk;
-                    double drbf2 = f2ij[1 + dim*(lj + s) + dim*Nij*m]*uk;
-                    double drbf3 = f2ij[2 + dim*(lj + s) + dim*Nij*m]*uk;                                                        
-                    double drbf4 = f2ij[0 + dim*(lk + s) + dim*Nij*m]*uj;
-                    double drbf5 = f2ij[1 + dim*(lk + s) + dim*Nij*m]*uj;
-                    double drbf6 = f2ij[2 + dim*(lk + s) + dim*Nij*m]*uj;     
-
-                    for (int p=0; p <nabf1; p++) {
-                        tm = abf[p];
-                        double fj1 = drbf1*tm + rbf*dabf1[p];
-                        double fj2 = drbf2*tm + rbf*dabf2[p];
-                        double fj3 = drbf3*tm + rbf*dabf3[p];
-                        double fk1 = drbf4*tm + rbf*dabf4[p];
-                        double fk2 = drbf5*tm + rbf*dabf5[p];
-                        double fk3 = drbf6*tm + rbf*dabf6[p];
-
-                        n = p + (nabf1)*m;
-                        c = (elemindex[typej + typek*nelements] - 1) + nelements2*typei + nelements2*nelements*n;
-                        tm = coeff3[c];
-                        
-                        fjx += fj1*tm;
-                        fjy += fj2*tm;
-                        fjz += fj3*tm;
-                        fkx += fk1*tm;   
-                        fky += fk2*tm;   
-                        fkz += fk3*tm;                           
-                        
-//                         nijk3 = 3*i;                        
-//                         force[0 + nijk3] += (fj1 + fk1)*tm;
-//                         force[1 + nijk3] += (fj2 + fk2)*tm;
-//                         force[2 + nijk3] += (fj3 + fk3)*tm;
-// 
-//                         nijk3 = 3*j;    
-//                         force[0 + nijk3] -= fj1*tm;
-//                         force[1 + nijk3] -= fj2*tm;
-//                         force[2 + nijk3] -= fj3*tm;
-// 
-//                         nijk3 = 3*k;    
-//                         force[0 + nijk3] -= fk1*tm;   
-//                         force[1 + nijk3] -= fk2*tm;   
-//                         force[2 + nijk3] -= fk3*tm;                           
-                    }                    
-                }
-                nijk3 = 3*k;    
-                force[0 + nijk3] -= fkx;   
-                force[1 + nijk3] -= fky;   
-                force[2 + nijk3] -= fkz;                                           
-                fjxtmp += fjx;
-                fjytmp += fjy;
-                fjztmp += fjz;                
-                fixtmp += fjx+fkx;
-                fiytmp += fjy+fky;
-                fiztmp += fjz+fkz;                                
-            }
-            nijk3 = 3*j;    
-            force[0 + nijk3] -= fjxtmp;
-            force[1 + nijk3] -= fjytmp;
-            force[2 + nijk3] -= fjztmp;            
-            nijk3 = 3*i;                        
-            force[0 + nijk3] += fixtmp;
-            force[1 + nijk3] += fiytmp;
-            force[2 + nijk3] += fiztmp;                                
+        for (int p=0; p <nabf1; p++) {
+          abf[p] = cos(p*theta);        
+          tm = -p*sin(p*theta)*dtheta;          
+          dabf1[p] = tm*dct1;
+          dabf2[p] = tm*dct2;
+          dabf3[p] = tm*dct3;
+          dabf4[p] = tm*dct4;
+          dabf5[p] = tm*dct5;
+          dabf6[p] = tm*dct6;    
         }
+
+        double fjx = 0.0, fjy = 0.0, fjz = 0.0;
+        double fkx = 0.0, fky = 0.0, fkz = 0.0;
+        
+        for (int m=0; m<nrbf; m++) {
+          double uj = e2ij[lj + s + Nij*m];
+          double uk = e2ij[lk + s + Nij*m];
+          double rbf = uj*uk;
+          double drbf1 = f2ij[0 + dim*(lj + s) + dim*Nij*m]*uk;
+          double drbf2 = f2ij[1 + dim*(lj + s) + dim*Nij*m]*uk;
+          double drbf3 = f2ij[2 + dim*(lj + s) + dim*Nij*m]*uk;                            
+          double drbf4 = f2ij[0 + dim*(lk + s) + dim*Nij*m]*uj;
+          double drbf5 = f2ij[1 + dim*(lk + s) + dim*Nij*m]*uj;
+          double drbf6 = f2ij[2 + dim*(lk + s) + dim*Nij*m]*uj;   
+
+          for (int p=0; p <nabf1; p++) {
+            tm = abf[p];
+            double fj1 = drbf1*tm + rbf*dabf1[p];
+            double fj2 = drbf2*tm + rbf*dabf2[p];
+            double fj3 = drbf3*tm + rbf*dabf3[p];
+            double fk1 = drbf4*tm + rbf*dabf4[p];
+            double fk2 = drbf5*tm + rbf*dabf5[p];
+            double fk3 = drbf6*tm + rbf*dabf6[p];
+
+            n = p + (nabf1)*m;
+            c = (elemindex[typej + typek*nelements] - 1) + nelements2*typei + nelements2*nelements*n;
+            tm = coeff3[c];
+            
+            fjx += fj1*tm;
+            fjy += fj2*tm;
+            fjz += fj3*tm;
+            fkx += fk1*tm;   
+            fky += fk2*tm;   
+            fkz += fk3*tm;               
+                          
+          }          
+        }
+        nijk3 = 3*k;  
+        force[0 + nijk3] -= fkx;   
+        force[1 + nijk3] -= fky;   
+        force[2 + nijk3] -= fkz;                       
+        fjxtmp += fjx;
+        fjytmp += fjy;
+        fjztmp += fjz;        
+        fixtmp += fjx+fkx;
+        fiytmp += fjy+fky;
+        fiztmp += fjz+fkz;                
+      }
+      nijk3 = 3*j;  
+      force[0 + nijk3] -= fjxtmp;
+      force[1 + nijk3] -= fjytmp;
+      force[2 + nijk3] -= fjztmp;      
+      nijk3 = 3*i;            
+      force[0 + nijk3] += fixtmp;
+      force[1 + nijk3] += fiytmp;
+      force[2 + nijk3] += fiztmp;                
     }
+  }
 }
 
 void CPOD::snapTallyForce(double *force, double *dbdr, double *coeff4,
-        int *ai, int *aj, int *ti, int ijnum, int ncoeff, int ntype)
-{           
-    int N2 = ijnum*ncoeff;
-    for (int idx=0; idx<N2; idx++) {
-        int ij = idx%ijnum;
-        int icoeff = (idx-ij)/ijnum;        
-        int i = ai[ij]; // index of atom i
-        int j = aj[ij]; // index of atom i
-        int itype = ti[ij]; // element type of atom i       
-        int n = ncoeff*(itype-1);        
-        int nij = ijnum*3*icoeff;
-        
-        double bix = dbdr[ij + ijnum*0 + nij];
-        double biy = dbdr[ij + ijnum*1 + nij];
-        double biz = dbdr[ij + ijnum*2 + nij];      
-        double ce = coeff4[icoeff + n];
-        
-        force[0 + 3*i] += bix*ce; 
-        force[1 + 3*i] += biy*ce;
-        force[2 + 3*i] += biz*ce;
-        force[0 + 3*j] -= bix*ce;
-        force[1 + 3*j] -= biy*ce;
-        force[2 + 3*j] -= biz*ce;        
-    }
+    int *ai, int *aj, int *ti, int ijnum, int ncoeff, int ntype)
+{       
+  int N2 = ijnum*ncoeff;
+  for (int idx=0; idx<N2; idx++) {
+    int ij = idx%ijnum;
+    int icoeff = (idx-ij)/ijnum;    
+    int i = ai[ij]; // index of atom i
+    int j = aj[ij]; // index of atom i
+    int itype = ti[ij]; // element type of atom i     
+    int n = ncoeff*(itype-1);    
+    int nij = ijnum*3*icoeff;
+    
+    double bix = dbdr[ij + ijnum*0 + nij];
+    double biy = dbdr[ij + ijnum*1 + nij];
+    double biz = dbdr[ij + ijnum*2 + nij];    
+    double ce = coeff4[icoeff + n];
+    
+    force[0 + 3*i] += bix*ce; 
+    force[1 + 3*i] += biy*ce;
+    force[2 + 3*i] += biz*ce;
+    force[0 + 3*j] -= bix*ce;
+    force[1 + 3*j] -= biy*ce;
+    force[2 + 3*j] -= biz*ce;    
+  }
 }
 
 void CPOD::pod4body_force(double *force, double *rij, double *coeff4, double *tmpmem, int *atomtype, 
-        int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij)            
-{    
-    int dim = 3;    
-    int idxu_max = sna.idxu_max;
-    int idxb_max = sna.idxb_max;
-    int idxz_max = sna.idxz_max;    
-    int twojmax = sna.twojmax;
-    int ncoeff = sna.ncoeff;
-    int ntypes = sna.ntypes;
-    int nelements = sna.nelements;    
-    int ndoubles = sna.ndoubles;   
-    int bnormflag = sna.bnormflag;
-    int chemflag = sna.chemflag;    
-    int switchflag = sna.switchflag;    
-    int wselfallflag = sna.wselfallflag;
-    int nelem = (chemflag) ? nelements : 1;
-    
-    int *map = sna.map;
-    int *idxz = sna.idxz;
-    int *idxz_block = sna.idxz_block;
-    int *idxb = sna.idxb;
-    int *idxu_block = sna.idxu_block;
-    int *idxcg_block = sna.idxcg_block;   
-    
-    double wself = sna.wself;
-    double rmin0 = sna.rmin0;
-    double rfac0 = sna.rfac0;
-    double rcutfac = sna.rcutfac;
-    double *rootpqarray = sna.rootpqarray;
-    double *cglist = sna.cglist;
-    double *radelem = sna.radelem;
-    double *wjelem = sna.wjelem; 
-            
-    int ne = 0;
-    double *Ur = &tmpmem[ne]; 
-    double *Zr = &tmpmem[ne]; 
-    ne += PODMAX(idxu_max*Nij, idxz_max*ndoubles*natom); 
-    double *Ui = &tmpmem[ne]; 
-    double *Zi = &tmpmem[ne]; 
-    ne += PODMAX(idxu_max*Nij, idxz_max*ndoubles*natom); 
-    double *dUr = &tmpmem[ne];
-    ne += idxu_max*dim*Nij;
-    double *dUi = &tmpmem[ne];
-    ne += idxu_max*dim*Nij;    
-    double *dblist = &tmpmem[ne]; // idxb_max*ntriples*dim*Nij          
-    double *Utotr = &tmpmem[ne];
-    ne += idxu_max*nelements*natom;
-    double *Utoti = &tmpmem[ne];        
-                    
-    this->snapComputeUlist(Ur, Ui, dUr, dUi, rootpqarray, rij, wjelem, radelem, rmin0, 
-         rfac0, rcutfac, idxu_block, ti, tj, twojmax, idxu_max, Nij, switchflag);
-    
-    this->snapZeroUarraytot2(Utotr, Utoti, wself, idxu_block, atomtype, map, idxi, wselfallflag, 
-            chemflag, idxu_max, nelem, twojmax, natom);
+    int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij)      
+{  
+  int dim = 3;  
+  int idxu_max = sna.idxu_max;
+  int idxb_max = sna.idxb_max;
+  int idxz_max = sna.idxz_max;  
+  int twojmax = sna.twojmax;
+  int ncoeff = sna.ncoeff;
+  int ntypes = sna.ntypes;
+  int nelements = sna.nelements;  
+  int ndoubles = sna.ndoubles;   
+  int bnormflag = sna.bnormflag;
+  int chemflag = sna.chemflag;  
+  int switchflag = sna.switchflag;  
+  int wselfallflag = sna.wselfallflag;
+  int nelem = (chemflag) ? nelements : 1;
+  
+  int *map = sna.map;
+  int *idxz = sna.idxz;
+  int *idxz_block = sna.idxz_block;
+  int *idxb = sna.idxb;
+  int *idxu_block = sna.idxu_block;
+  int *idxcg_block = sna.idxcg_block;   
+  
+  double wself = sna.wself;
+  double rmin0 = sna.rmin0;
+  double rfac0 = sna.rfac0;
+  double rcutfac = sna.rcutfac;
+  double *rootpqarray = sna.rootpqarray;
+  double *cglist = sna.cglist;
+  double *radelem = sna.radelem;
+  double *wjelem = sna.wjelem; 
+      
+  int ne = 0;
+  double *Ur = &tmpmem[ne]; 
+  double *Zr = &tmpmem[ne]; 
+  ne += PODMAX(idxu_max*Nij, idxz_max*ndoubles*natom); 
+  double *Ui = &tmpmem[ne]; 
+  double *Zi = &tmpmem[ne]; 
+  ne += PODMAX(idxu_max*Nij, idxz_max*ndoubles*natom); 
+  double *dUr = &tmpmem[ne];
+  ne += idxu_max*dim*Nij;
+  double *dUi = &tmpmem[ne];
+  ne += idxu_max*dim*Nij;  
+  double *dblist = &tmpmem[ne];  
+  double *Utotr = &tmpmem[ne];
+  ne += idxu_max*nelements*natom;
+  double *Utoti = &tmpmem[ne];    
+          
+  this->snapComputeUlist(Ur, Ui, dUr, dUi, rootpqarray, rij, wjelem, radelem, rmin0, 
+     rfac0, rcutfac, idxu_block, ti, tj, twojmax, idxu_max, Nij, switchflag);
+  
+  this->snapZeroUarraytot2(Utotr, Utoti, wself, idxu_block, atomtype, map, idxi, wselfallflag, 
+      chemflag, idxu_max, nelem, twojmax, natom);
 
-    this->snapAddUarraytot(Utotr, Utoti, Ur, Ui, map, idxi, tj, idxu_max, natom, Nij, chemflag);    
-        
-    this->snapComputeZi2(Zr, Zi, Utotr, Utoti, cglist, idxz, idxu_block, 
-          idxcg_block, twojmax, idxu_max, idxz_max, nelem, bnormflag, natom);
-            
-    this->snapComputeDbidrj(dblist, Zr, Zi, dUr, dUi, idxb, idxu_block, idxz_block, map, idxi, tj, 
-            twojmax, idxb_max, idxu_max, idxz_max, nelements, bnormflag, chemflag, natom, Nij);
+  this->snapAddUarraytot(Utotr, Utoti, Ur, Ui, map, idxi, tj, idxu_max, natom, Nij, chemflag);  
     
-    this->snapTallyForce(force, dblist, coeff4, ai, aj, ti, Nij, ncoeff, ntypes);           
+  this->snapComputeZi2(Zr, Zi, Utotr, Utoti, cglist, idxz, idxu_block, 
+      idxcg_block, twojmax, idxu_max, idxz_max, nelem, bnormflag, natom);
+      
+  this->snapComputeDbidrj(dblist, Zr, Zi, dUr, dUi, idxb, idxu_block, idxz_block, map, idxi, tj, 
+      twojmax, idxb_max, idxu_max, idxz_max, nelements, bnormflag, chemflag, natom, Nij);
+  
+  this->snapTallyForce(force, dblist, coeff4, ai, aj, ti, Nij, ncoeff, ntypes);       
 }
 
 void CPOD::calculate_force(double *force, double *effectivecoeff, double *rij, double *tmpmem, int *pairnumsum,
-        int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij)
-{        
-    int nelements = pod.nelements;
-    int nbesselpars = pod.nbesselpars;
-    int nrbf2 = pod.nbf2;
-    int nabf3 = pod.nabf3;
-    int nrbf3 = pod.nrbf3;
-    int nd1 = pod.nd1;
-    int nd2 = pod.nd2;
-    int nd3 = pod.nd3;
-    int *pdegree = pod.twobody;
-    int *elemindex = pod.elemindex;
-    double rin = pod.rin;
-    double rcut = pod.rcut;
-    double *Phi = pod.Phi2;
-    double *besselparams = pod.besselparams;        
-    
-    // effective POD coefficients for calculating force 
-    double *coeff2 = &effectivecoeff[nd1];  
-    double *coeff3 = &effectivecoeff[nd1+nd2];
-    double *coeff4 = &effectivecoeff[nd1+nd2+nd3];    
-    
-    int nrbf = PODMAX(nrbf2, nrbf3);
-    int ns = pdegree[0]*nbesselpars + pdegree[1];
-    double *e2ij = &tmpmem[0]; // Nij*nrbf
-    double *f2ij = &tmpmem[Nij*nrbf]; // dim*Nij*nrbf
-    double *e2ijt = &tmpmem[4*Nij*nrbf]; // Nij*ns
-    double *f2ijt = &tmpmem[4*Nij*nrbf+Nij*ns]; // dim*Nij*ns    
+    int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij)
+{    
+  int nelements = pod.nelements;
+  int nbesselpars = pod.nbesselpars;
+  int nrbf2 = pod.nbf2;
+  int nabf3 = pod.nabf3;
+  int nrbf3 = pod.nrbf3;
+  int nd1 = pod.nd1;
+  int nd2 = pod.nd2;
+  int nd3 = pod.nd3;
+  int *pdegree = pod.twobody;
+  int *elemindex = pod.elemindex;
+  double rin = pod.rin;
+  double rcut = pod.rcut;
+  double *Phi = pod.Phi2;
+  double *besselparams = pod.besselparams;    
+  
+  // effective POD coefficients for calculating force 
 
-    // orthogonal radial basis functions
-    this->podradialbasis(e2ijt, f2ijt, rij, besselparams, rin, rcut-rin, pdegree[0], pdegree[1], nbesselpars, Nij);
-    this->podMatMul(e2ij, e2ijt, Phi, Nij, ns, nrbf);
-    this->podMatMul(f2ij, f2ijt, Phi, 3*Nij, ns, nrbf);
-       
-    this->pod2body_force(force, f2ij, coeff2, ai, aj, ti, tj, elemindex, nelements, nrbf2, natom, Nij);
+  double *coeff2 = &effectivecoeff[nd1];  
+  double *coeff3 = &effectivecoeff[nd1+nd2];
+  double *coeff4 = &effectivecoeff[nd1+nd2+nd3];  
+  
+  int nrbf = PODMAX(nrbf2, nrbf3);
+  int ns = pdegree[0]*nbesselpars + pdegree[1];
+  double *e2ij = &tmpmem[0]; // Nij*nrbf
+  double *f2ij = &tmpmem[Nij*nrbf]; // dim*Nij*nrbf
+  double *e2ijt = &tmpmem[4*Nij*nrbf]; // Nij*ns
+  double *f2ijt = &tmpmem[4*Nij*nrbf+Nij*ns]; // dim*Nij*ns  
+
+  // orthogonal radial basis functions
+  
+  this->podradialbasis(e2ijt, f2ijt, rij, besselparams, rin, rcut-rin, pdegree[0], pdegree[1], nbesselpars, Nij);
+  this->podMatMul(e2ij, e2ijt, Phi, Nij, ns, nrbf);
+  this->podMatMul(f2ij, f2ijt, Phi, 3*Nij, ns, nrbf);
+     
+  this->pod2body_force(force, f2ij, coeff2, ai, aj, ti, tj, elemindex, nelements, nrbf2, natom, Nij);
+  
+  this->pod3body_force(force, rij, e2ij, f2ij, coeff3, &tmpmem[4*Nij*nrbf], elemindex, pairnumsum, ai, aj, 
+      ti, tj, nrbf3, nabf3, nelements, natom, Nij);
     
-    this->pod3body_force(force, rij, e2ij, f2ij, coeff3, &tmpmem[4*Nij*nrbf], elemindex, pairnumsum, ai, aj, 
-            ti, tj, nrbf3, nabf3, nelements, natom, Nij);
-        
-    if (pod.snaptwojmax>0) 
-        this->pod4body_force(force, rij, coeff4, tmpmem, atomtype, idxi, ai, aj, ti, tj, natom, Nij);                   
+  if (pod.snaptwojmax>0) 
+    this->pod4body_force(force, rij, coeff4, tmpmem, atomtype, idxi, ai, aj, ti, tj, natom, Nij);           
 }
 
 double CPOD::energyforce_calculation(double *force, double *podcoeff, double *effectivecoeff, double *gd, double *rij, 
-        double *tmpmem, int *pairnumsum, int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij)
-{       
-    int nd1234 = pod.nd1+pod.nd2+pod.nd3+pod.nd4;
-    double *eatom = &tmpmem[0];
-                
-    podArraySetValue(gd, 0.0, nd1234);    
-    this->linear_descriptors_ij(gd, eatom, rij, &tmpmem[natom*nd1234], pairnumsum, atomtype, idxi, ti, tj, natom, Nij);
-    
-    // Need to do MPI_Allreduce on gd for paralell
-    
-    double energy = this->calculate_energy(effectivecoeff, gd, podcoeff);    
+    double *tmpmem, int *pairnumsum, int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij)
+{     
+  int nd1234 = pod.nd1+pod.nd2+pod.nd3+pod.nd4;
+  double *eatom = &tmpmem[0];
         
-    podArraySetValue(force, 0.0, 3*natom);    
-
-    this->calculate_force(force, effectivecoeff, rij, tmpmem, pairnumsum, atomtype, idxi, ai, aj, ti, tj, natom, Nij);
+  podArraySetValue(gd, 0.0, nd1234);  
+  this->linear_descriptors_ij(gd, eatom, rij, &tmpmem[natom*nd1234], pairnumsum, atomtype, idxi, ti, tj, natom, Nij);
+  
+  // Need to do MPI_Allreduce on gd for paralell
+  
+  double energy = this->calculate_energy(effectivecoeff, gd, podcoeff);  
     
-    return energy;
+  podArraySetValue(force, 0.0, 3*natom);  
+
+  this->calculate_force(force, effectivecoeff, rij, tmpmem, pairnumsum, atomtype, idxi, ai, aj, ti, tj, natom, Nij);
+  
+  return energy;
 }
 
 
diff --git a/src/ML-POD/pod.h b/src/ML-POD/pod.h
index fbdc4d2107..f29782cfda 100644
--- a/src/ML-POD/pod.h
+++ b/src/ML-POD/pod.h
@@ -1,6 +1,6 @@
-/***************************************************************************                                                   
-                           CESMIX-MIT Project  
- 
+/***************************************************************************                           
+               CESMIX-MIT Project
+
  Contributing authors: Ngoc-Cuong Nguyen (cuongng@mit.edu, exapde@gmail.com)
  ***************************************************************************/
 
@@ -11,143 +11,114 @@
 #include "pointers.h"
 
 namespace LAMMPS_NS {
-    
-class CPOD : protected Pointers {    
+
+class CPOD : protected Pointers {
 
 private:
-    // ***********************  implemented in podinputfiles.cpp **************************/
-    void read_pod(std::string pod_file);
-    
-    void read_coeff_file(std::string coeff_file);
-    // ******************************************************************************/
-    
-    // ***********************  implemented in poddescriptors.cpp **************************/
-    void podradialbasis(double *rbf, double *drbf, double *xij, double *besselparams, double rin, 
-        double rmax, int besseldegree, int inversedegree, int nbesselpars, int N);
-               
-    void pod1body(double *eatom, double *fatom, int *atomtype, int nelements, int natom);
-            
-    void podtally2b(double *eatom, double *fatom, double *eij, double *fij, int *ai, int *aj, 
-        int *ti, int *tj, int *elemindex, int nelements, int nbf, int natom, int N);
-                    
-    void pod3body(double *eatom, double *fatom, double *rij, double *e2ij, double *f2ij, double *tmpmem, 
-             int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, int *tj, int nrbf, int nabf, 
-             int nelements, int natom, int Nij);
-                
-    void poddesc(double *eatom1, double *fatom1, double *eatom2, double *fatom2, double *eatom3, 
-            double *fatom3, double *rij, double *Phi, double *besselparams, double *tmpmem, double rin, 
-            double rcut, int *pairnumsum, int *atomtype, int *ai, int *aj, int *ti, int *tj, int *elemindex, 
-            int *pdegree, int nbesselpars, int nrbf2, int nrbf3, int nabf, int nelements, int Nij, int natom);
-    
-    double quadratic_coefficients(double *c2, double *c3, double *d2, double *d3, 
-        double *coeff23, int *quadratic, int nc2, int nc3);
-    
-    double quadratic_coefficients(double *c3, double *d3, double *coeff33, 
-        int *quadratic, int nc3);
 
-    double cubic_coefficients(double *c2, double *c3, double *c4, double *d2, double *d3, double *d4, 
+    double cubic_coefficients(double *c2, double *c3, double *c4, double *d2, double *d3, double *d4,
         double *coeff234, int *cubic, int nc2, int nc3, int nc4);
 
-    double cubic_coefficients(double *c3, double *d3, double *coeff333, int *cubic, int nc3);   
-    
-    double quadratic_coefficients(double *ce2, double *ce3, double *c2, double *c3, double *d2, double *d3, 
+    double cubic_coefficients(double *c3, double *d3, double *coeff333, int *cubic, int nc3);
+
+    double quadratic_coefficients(double *ce2, double *ce3, double *c2, double *c3, double *d2, double *d3,
         double *coeff23, int *quadratic, int nc2, int nc3);
-    
-    double quadratic_coefficients(double *ce3, double *c3, double *d3, double *coeff33, 
+
+    double quadratic_coefficients(double *ce3, double *c3, double *d3, double *coeff33,
         int *quadratic, int nc3);
 
-    double cubic_coefficients(double *ce2, double *ce3, double *ce4, double *c2, double *c3, double *c4, 
+    double cubic_coefficients(double *ce2, double *ce3, double *ce4, double *c2, double *c3, double *c4,
             double *d2, double *d3, double *d4, double *coeff234, int *cubic, int nc2, int nc3, int nc4);
 
-    double cubic_coefficients(double *ce3, double *c3, double *d3, double *coeff333, int *cubic, int nc3);           
+    double cubic_coefficients(double *ce3, double *c3, double *d3, double *coeff333, int *cubic, int nc3);
     // ******************************************************************************/
-    
+
     // ***********************  implemented in podsnap.cpp **************************/
     void snapSetup(int twojmax, int ntypes);
-    
+
     void InitSnap();
-    
-    void snapComputeUlist(double *Sr, double *Si, double *dSr, double *dSi, double *rootpqarray, double *rij, 
-        double *wjelem, double *radelem, double rmin0, double rfac0, double rcutfac, int *idxu_block,  
+
+    void snapComputeUlist(double *Sr, double *Si, double *dSr, double *dSi, double *rootpqarray, double *rij,
+        double *wjelem, double *radelem, double rmin0, double rfac0, double rcutfac, int *idxu_block,
         int *ti, int *tj, int twojmax, int idxu_max, int ijnum, int switch_flag);
-    
-    void snapZeroUarraytot2(double *Stotr, double *Stoti, double wself, int *idxu_block, 
-        int *type, int *map, int *ai, int wselfall_flag, int chemflag, int idxu_max, int nelements, 
+
+    void snapZeroUarraytot2(double *Stotr, double *Stoti, double wself, int *idxu_block,
+        int *type, int *map, int *ai, int wselfall_flag, int chemflag, int idxu_max, int nelements,
          int twojmax, int inum);
 
-    void snapAddUarraytot(double *Stotr, double *Stoti, double *Sr, 
+    void snapAddUarraytot(double *Stotr, double *Stoti, double *Sr,
         double *Si, int *map, int *ai, int *tj, int idxu_max, int inum, int ijnum, int chemflag);
-    
-    void snapComputeZi2(double *zlist_r, double *zlist_i, double *Stotr, double *Stoti, 
-        double *cglist, int *idxz, int *idxu_block, int *idxcg_block, int twojmax, int idxu_max, 
+
+    void snapComputeZi2(double *zlist_r, double *zlist_i, double *Stotr, double *Stoti,
+        double *cglist, int *idxz, int *idxu_block, int *idxcg_block, int twojmax, int idxu_max,
         int idxz_max, int nelements, int bnorm_flag, int inum);
-    
-    void snapComputeBi1(double *blist, double *zlist_r, double *zlist_i, double *Stotr, double *Stoti, 
-        int *idxb, int *idxu_block, int *idxz_block, int twojmax, int idxb_max, int idxu_max, 
+
+    void snapComputeBi1(double *blist, double *zlist_r, double *zlist_i, double *Stotr, double *Stoti,
+        int *idxb, int *idxu_block, int *idxz_block, int twojmax, int idxb_max, int idxu_max,
         int idxz_max, int nelements, int inum);
- 
-    void snapComputeDbidrj(double *dblist, double *zlist_r, double *zlist_i, 
-        double *dulist_r, double *dulist_i, int *idxb, int *idxu_block, int *idxz_block, 
-        int *map, int *ai, int *tj, int twojmax, int idxb_max, int idxu_max, int idxz_max, 
+
+    void snapComputeDbidrj(double *dblist, double *zlist_r, double *zlist_i,
+        double *dulist_r, double *dulist_i, int *idxb, int *idxu_block, int *idxz_block,
+        int *map, int *ai, int *tj, int twojmax, int idxb_max, int idxu_max, int idxz_max,
         int nelements, int bnorm_flag, int chemflag, int inum, int ijnum);
-    
-    void snapdesc(double *blist, double *bd, double *rij, double *tmpmem, int *atomtype, int *ai, 
-        int *aj, int *ti, int *tj, int natom, int Nij);           
+
+    void snapdesc(double *blist, double *bd, double *rij, double *tmpmem, int *atomtype, int *ai,
+        int *aj, int *ti, int *tj, int natom, int Nij);
     // ******************************************************************************/
-    
+
     // ***********************  implemented in podenergyforce.cpp **************************/
-    void podradialbasis(double *rbf, double *xij, double *besselparams, double rin, 
+    void podradialbasis(double *rbf, double *xij, double *besselparams, double rin,
         double rmax, int besseldegree, int inversedegree, int nbesselpars, int N);
-    
+
     void pod1body(double *eatom, int *atomtype, int nelements, int natom);
-                        
-    void podtally2b(double *eatom, double *eij, int *ai, int *ti, int *tj, int *elemindex, 
+
+    void podtally2b(double *eatom, double *eij, int *ai, int *ti, int *tj, int *elemindex,
         int nelements, int nbf, int natom, int N);
 
-    void pod3body(double *eatom, double *yij, double *e2ij, double *tmpmem, int *elemindex, int *pairnumsum, 
+    void pod3body(double *eatom, double *yij, double *e2ij, double *tmpmem, int *elemindex, int *pairnumsum,
         int *ai, int *ti, int *tj, int nrbf, int nabf, int nelements, int natom, int Nij);
-        
-    void poddesc_ij(double *eatom1, double *eatom2, double *eatom3, double *rij, double *Phi, double *besselparams, 
-                double *tmpmem, double rin, double rcut, int *pairnumsum, int *atomtype, int *ai, int *ti, int *tj, 
-                int *elemindex, int *pdegree, int nbesselpars, int nrbf2, int nrbf3, int nabf, int nelements, int Nij, int natom);        
-    
-    void snapComputeUij(double *Sr, double *Si, double *rootpqarray, double *rij, 
-        double *wjelem, double *radelem, double rmin0, double rfac0, double rcutfac, int *idxu_block,  
+
+    void poddesc_ij(double *eatom1, double *eatom2, double *eatom3, double *rij, double *Phi, double *besselparams,
+                double *tmpmem, double rin, double rcut, int *pairnumsum, int *atomtype, int *ai, int *ti, int *tj,
+                int *elemindex, int *pdegree, int nbesselpars, int nrbf2, int nrbf3, int nabf, int nelements, int Nij, int natom);
+
+    void snapComputeUij(double *Sr, double *Si, double *rootpqarray, double *rij,
+        double *wjelem, double *radelem, double rmin0, double rfac0, double rcutfac, int *idxu_block,
         int *ti, int *tj, int twojmax, int idxu_max, int ijnum, int switch_flag);
-    
-    void snapdesc_ij(double *blist, double *rij, double *tmpmem, int *atomtype, int *ai, 
-        int *ti, int *tj, int natom, int Nij);        
-    
-    void pod2body_force(double *force, double *fij, double *coeff2, int *ai, int *aj, 
+
+    void snapdesc_ij(double *blist, double *rij, double *tmpmem, int *atomtype, int *ai,
+        int *ti, int *tj, int natom, int Nij);
+
+    void pod2body_force(double *force, double *fij, double *coeff2, int *ai, int *aj,
         int *ti, int *tj, int *elemindex, int nelements, int nbf, int natom, int Nij);
-    
-    void pod3body_force(double *force, double *yij, double *e2ij, double *f2ij, double *coeff3, double *tmpmem, 
-             int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, int *tj, int nrbf, int nabf, 
+
+    void pod3body_force(double *force, double *yij, double *e2ij, double *f2ij, double *coeff3, double *tmpmem,
+             int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, int *tj, int nrbf, int nabf,
              int nelements, int natom, int Nij);
-        
-    void snapTallyForce(double *force, double *dbdr, double *coeff4, int *ai, int *aj, int *ti, int ijnum, 
+
+    void snapTallyForce(double *force, double *dbdr, double *coeff4, int *ai, int *aj, int *ti, int ijnum,
             int ncoeff, int ntype);
-    
-    void pod4body_force(double *force, double *rij, double *coeff4, double *tmpmem, int *atomtype, 
-        int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij);           
-    
-    void pod2body_force(double **force, double *fij, double *coeff2, int *ai, int *aj, 
+
+    void pod4body_force(double *force, double *rij, double *coeff4, double *tmpmem, int *atomtype,
+        int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij);
+
+    void pod2body_force(double **force, double *fij, double *coeff2, int *ai, int *aj,
         int *ti, int *tj, int *elemindex, int nelements, int nbf, int natom, int Nij);
-    
-    void pod3body_force(double **force, double *yij, double *e2ij, double *f2ij, double *coeff3, double *tmpmem, 
-             int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, int *tj, int nrbf, int nabf, 
+
+    void pod3body_force(double **force, double *yij, double *e2ij, double *f2ij, double *coeff3, double *tmpmem,
+             int *elemindex, int *pairnumsum, int *ai, int *aj, int *ti, int *tj, int nrbf, int nabf,
              int nelements, int natom, int Nij);
-        
-    void snapTallyForce(double **force, double *dbdr, double *coeff4, int *ai, int *aj, int *ti, int ijnum, 
+
+    void snapTallyForce(double **force, double *dbdr, double *coeff4, int *ai, int *aj, int *ti, int ijnum,
             int ncoeff, int ntype);
-    
-    void pod4body_force(double **force, double *rij, double *coeff4, double *tmpmem, int *atomtype, 
-        int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij);                        
-    // ******************************************************************************/    
-    
-public:          
-    struct podstruct {     
-        std::vector<std::string> species;    
+
+    void pod4body_force(double **force, double *rij, double *coeff4, double *tmpmem, int *atomtype,
+        int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij);
+    // ******************************************************************************/
+
+public:
+    struct podstruct {
+        std::vector<std::string> species;
         int *pbc=NULL; //[3] = {1,1,1};
         int *elemindex=NULL;
 
@@ -156,33 +127,33 @@ public:
         int besseldegree = 3;
         int inversedegree = 6;
         int twobody[3] = {5,10,10};
-        int threebody[4] = {4,8,8,5}; 
-        int fourbody[4] = {0,0,0,0};    
+        int threebody[4] = {4,8,8,5};
+        int fourbody[4] = {0,0,0,0};
 
         int quadratic22[2] = {0,0};
         int quadratic23[2] = {0,0};
         int quadratic24[2] = {0,0};
         int quadratic33[2] = {0,0};
         int quadratic34[2] = {0,0};
-        int quadratic44[2] = {0,0};        
+        int quadratic44[2] = {0,0};
         int cubic234[3] = {0,0,0};
         int cubic333[3] = {0,0,0};
         int cubic444[3] = {0,0,0};
 
         double rin = 0.5;
         double rcut = 4.6;
-        double *besselparams=NULL; //[3] = {0.0, 2.0, 4.0};        
-        double *Phi2=NULL, *Phi3=NULL, *Phi4=NULL, *Lambda2=NULL, *Lambda3=NULL, *Lambda4=NULL;    
+        double *besselparams=NULL; //[3] = {0.0, 2.0, 4.0};
+        double *Phi2=NULL, *Phi3=NULL, *Phi4=NULL, *Lambda2=NULL, *Lambda3=NULL, *Lambda4=NULL;
         double *coeff=NULL;
 
-        int nbesselpars = 3;    
-        int ns2, ns3, ns4;       // number of snapshots for radial basis functions for linear POD potentials      
-        int nc2, nc3, nc4;       // number of chemical  combinations for linear POD potentials      
-        int nbf1, nbf2, nbf3, nbf4; // number of basis functions for linear POD potentials      
-        int nd1, nd2, nd3, nd4;     // number of descriptors for linear POD potentials 
-        int nd22, nd23, nd24, nd33, nd34, nd44; // number of descriptors for quadratic POD potentials    
-        int nd234, nd333, nd444; // number of descriptors for cubic POD potentials    
-        int nrbf3, nabf3, nrbf4, nabf4;    
+        int nbesselpars = 3;
+        int ns2, ns3, ns4;       // number of snapshots for radial basis functions for linear POD potentials
+        int nc2, nc3, nc4;       // number of chemical  combinations for linear POD potentials
+        int nbf1, nbf2, nbf3, nbf4; // number of basis functions for linear POD potentials
+        int nd1, nd2, nd3, nd4;     // number of descriptors for linear POD potentials
+        int nd22, nd23, nd24, nd33, nd34, nd44; // number of descriptors for quadratic POD potentials
+        int nd234, nd333, nd444; // number of descriptors for cubic POD potentials
+        int nrbf3, nabf3, nrbf4, nabf4;
         int nd, nd1234;
 
         int snaptwojmax = 0;
@@ -195,24 +166,24 @@ public:
         {
             TemplateMalloc(&pbc, 3, backend);
             TemplateMalloc(&besselparams, 3, backend);
-        }    
+        }
 
         void freememory(int backend)
         {
-            TemplateFree(pbc, backend);    
-            TemplateFree(elemindex, backend);    
-            TemplateFree(besselparams, backend);        
-            TemplateFree(Phi2, backend);        
-            TemplateFree(Phi3, backend);        
-            TemplateFree(Phi4, backend);        
-            TemplateFree(Lambda2, backend);        
-            TemplateFree(Lambda3, backend);        
-            TemplateFree(Lambda4, backend);    
-            TemplateFree(coeff, backend);    
-        }        
+            TemplateFree(pbc, backend);
+            TemplateFree(elemindex, backend);
+            TemplateFree(besselparams, backend);
+            TemplateFree(Phi2, backend);
+            TemplateFree(Phi3, backend);
+            TemplateFree(Phi4, backend);
+            TemplateFree(Lambda2, backend);
+            TemplateFree(Lambda3, backend);
+            TemplateFree(Lambda4, backend);
+            TemplateFree(coeff, backend);
+        }
     };
 
-    struct snastruct {        
+    struct snastruct {
         int twojmax;
         int ncoeff;
         int idxb_max;
@@ -220,11 +191,11 @@ public:
         int idxz_max;
         int idxcg_max;
         int ntypes;
-        int nelements;    
+        int nelements;
         int ndoubles;   // number of multi-element pairs
-        int ntriples;   // number of multi-element triplets      
+        int ntriples;   // number of multi-element triplets
         int bnormflag;
-        int chemflag;    
+        int chemflag;
         int switchflag;
         int bzeroflag;
         int wselfallflag;
@@ -233,10 +204,10 @@ public:
         double rmin0;
         double rfac0;
         double rcutfac;
-        double rcutmax;    
+        double rcutmax;
 
-        int *map=NULL;  // map types to [0,nelements)    
-        int *idx_max=NULL; 
+        int *map=NULL;  // map types to [0,nelements)
+        int *idx_max=NULL;
         int *idxz=NULL;
         int *idxz_block=NULL;
         int *idxb=NULL;
@@ -244,21 +215,21 @@ public:
         int *idxu_block=NULL;
         int *idxcg_block=NULL;
 
-        double *rcutsq=NULL;    
+        double *rcutsq=NULL;
         double *radelem=NULL;
-        double *wjelem=NULL; 
+        double *wjelem=NULL;
         double *bzero=NULL;
         double *fac=NULL;
-        double *rootpqarray=NULL; 
+        double *rootpqarray=NULL;
         double *cglist=NULL;
 
         void printout()
         {
-            printf("twojmax %d \n", twojmax); 
-            printf("ncoeff %d \n", ncoeff);         
-            printf("idxb_max %d \n", idxb_max);         
-            printf("idxu_max %d \n", idxu_max);         
-            printf("idxz_max %d \n", idxz_max); 
+            printf("twojmax %d \n", twojmax);
+            printf("ncoeff %d \n", ncoeff);
+            printf("idxb_max %d \n", idxb_max);
+            printf("idxu_max %d \n", idxu_max);
+            printf("idxz_max %d \n", idxz_max);
             printf("idxcg_max %d \n", idxcg_max);
             printf("ntypes %d \n", ntypes);
             printf("nelements %d \n", nelements);
@@ -268,15 +239,15 @@ public:
             printf("chemflag %d \n", chemflag);
             printf("switchflag %d \n", switchflag);
             printf("bzeroflag %d \n", bzeroflag);
-            printf("wselfallflag %d \n", wselfallflag);        
+            printf("wselfallflag %d \n", wselfallflag);
             printf("rfac0 %g \n", rfac0);
             printf("rmin0 %g \n", rmin0);
             printf("rcutfac %g \n", rcutfac);
-            printf("rcutmax %g \n", rcutmax);    
+            printf("rcutmax %g \n", rcutmax);
         }
 
         void freememory(int backend)
-        {   
+        {
             TemplateFree(map, backend);
             TemplateFree(idx_max, backend);
             TemplateFree(idxz, backend);
@@ -293,111 +264,110 @@ public:
             TemplateFree(wjelem, backend);
             TemplateFree(radelem, backend);
             TemplateFree(rcutsq, backend);
-        }                         
+        }
     };
 
     podstruct pod;
     snastruct sna;
-    
-    // constructor 
-    CPOD(LAMMPS *, std::string pod_file, std::string coeff_file); 
-    
-    CPOD(LAMMPS *lmp) : Pointers(lmp){};
-            
-    // destructor        
-    ~CPOD() override;             
-            
-    // ***********************  implemented in podarrayfunctions.cpp **************************/        
-    void print_matrix(const char* desc, int m, int n, int* a, int lda ); 
 
-    void print_matrix(const char* desc, int m, int n, double* a, int lda ); 
-    
-    void print_matrix(const char* desc, int m, int n, double **a, int lda ); 
-    
-    void podMatMul(double *c, double *a, double *b, int r1, int c1, int c2);    
+    // constructor
+    CPOD(LAMMPS *, std::string pod_file, std::string coeff_file);
+
+    CPOD(LAMMPS *lmp) : Pointers(lmp){};
+
+    // destructor
+    ~CPOD() override;
+
+    // ***********************  implemented in podarrayfunctions.cpp **************************/
+    void print_matrix(const char* desc, int m, int n, int* a, int lda );
+
+    void print_matrix(const char* desc, int m, int n, double* a, int lda );
+
+    void print_matrix(const char* desc, int m, int n, double **a, int lda );
+
+    void podMatMul(double *c, double *a, double *b, int r1, int c1, int c2);
 
     void podCumsum(int* output, int* input, int length);
-    
+
     double podArrayNorm(double *a, int n);
-    
+
     double podArrayErrorNorm(double *a, double *b, int n);
-    
+
     void podArraySetValue(double *y, double a, int n);
 
-    void podArrayCopy(double *y, double *x, int n);    
-    
-    void podArrayFill(int* output, int start, int length); 
+    void podArrayCopy(double *y, double *x, int n);
+
+    void podArrayFill(int* output, int start, int length);
 
     double podArrayMin(double *a, int n);
 
     double podArrayMax(double *a, int n);
-    
+
     double podArraySum(double *a, int n);
-    
+
     int podArrayMin(int *a, int n);
 
     int podArrayMax(int *a, int n);
 
-    void podKron(double *C, double *A, double *B, double alpha, int M1, int M2);        
-    
-    void rotation_matrix(double *Rmat, double alpha, double beta, double gamma);    
+    void podKron(double *C, double *A, double *B, double alpha, int M1, int M2);
+
+    void rotation_matrix(double *Rmat, double alpha, double beta, double gamma);
     void triclinic_lattice_conversion(double *a, double *b, double *c, double *A, double *B, double *C);
     void matrix33_multiplication(double *xrot, double *Rmat, double *x, int natom);
-    void matrix33_inverse(double *invA, double *A1, double *A2, double *A3);    
+    void matrix33_inverse(double *invA, double *A1, double *A2, double *A3);
     // ******************************************************************************/
-    
-    // ***********************  implemented in poddescriptors.cpp **************************/
-    void podNeighPairs(double *xij, double *x, int *ai, int *aj,  int *ti, int *tj, 
-        int *pairlist, int *pairnumsum, int *atomtype, int *alist, int inum, int dim);
-        
-    void linear_descriptors(double *gd, double *efatom, double *y, double *tmpmem, int *atomtype, 
-            int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint, int natom, int Nij);            
 
-    void quadratic_descriptors(double* d23, double *dd23, double* d2, double *d3, double* dd2, double *dd3, 
+    // ***********************  implemented in poddescriptors.cpp **************************/
+    void podNeighPairs(double *xij, double *x, int *ai, int *aj,  int *ti, int *tj,
+        int *pairlist, int *pairnumsum, int *atomtype, int *alist, int inum, int dim);
+
+    void linear_descriptors(double *gd, double *efatom, double *y, double *tmpmem, int *atomtype,
+            int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint, int natom, int Nij);
+
+    void quadratic_descriptors(double* d23, double *dd23, double* d2, double *d3, double* dd2, double *dd3,
         int M2, int M3, int N);
-    
+
     void quadratic_descriptors(double* d33, double *dd33, double *d3, double *dd3, int M3, int N);
 
-    void cubic_descriptors(double* d234, double *dd234, double* d2, double *d3, double *d4, 
+    void cubic_descriptors(double* d234, double *dd234, double* d2, double *d3, double *d4,
         double* dd2, double *dd3, double *dd4, int M2, int M3, int M4, int N);
-    
+
     void cubic_descriptors(double* d333, double *Dd333, double *d3, double *Dd3, int M3, int N);
 
     double calculate_energyforce(double *force, double *gd, double *gdd, double *coeff, double *tmp, int natom);
-    
-    double energyforce_calculation(double *f, double *gd, double *gdd, double *coeff, double *y, int *atomtype, 
-            int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint, int natom, int Nij);         
+
+    double energyforce_calculation(double *f, double *gd, double *gdd, double *coeff, double *y, int *atomtype,
+            int *alist, int *pairlist, int *pairnum, int *pairnumsum, int *tmpint, int natom, int Nij);
     // ******************************************************************************/
-        
+
     // ***********************  implemented in podenergyforce.cpp **************************/
-    void podNeighPairs(double *rij, double *x, int *idxi, int *ai, int *aj, int *ti, int *tj, 
+    void podNeighPairs(double *rij, double *x, int *idxi, int *ai, int *aj, int *ti, int *tj,
         int *pairnumsum, int *atomtype, int *jlist, int *alist, int inum);
-        
+
     //podptr->podNeighPairs(rij, nb.y, idxi, ai, aj, ti, tj, nb.pairnum_cumsum, atomtype, nb.pairlist, nb.alist, natom);
-    
-    int lammpsNeighPairs(double *rij, double **x, double rcutsq, int *idxi, int *ai, int *aj,  int *ti, int *tj, 
+
+    int lammpsNeighPairs(double *rij, double **x, double rcutsq, int *idxi, int *ai, int *aj,  int *ti, int *tj,
         int *pairnumsum, int *atomtype, int *numneigh, int *ilist, int **jlist, int inum);
-        
+
     void linear_descriptors_ij(double *gd, double *eatom, double *rij, double *tmpmem, int *pairnumsum,
         int *atomtype, int *ai, int *ti, int *tj, int natom, int Nij);
-    
+
     double calculate_energy(double *effectivecoeff, double *gd, double *coeff);
-        
+
     double calculate_energy(double *energycoeff, double *forcecoeff, double *gd, double *coeff);
-    
+
     void calculate_force(double *force, double *effectivecoeff, double *rij, double *tmpmem, int *pairnumsum,
-            int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij);    
+            int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij);
 
     void calculate_force(double **force, double *effectivecoeff, double *rij, double *tmpmem, int *pairnumsum,
-            int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij);    
-    
-    double energyforce_calculation(double *force, double *podcoeff, double *effectivecoeff, double *gd, double *rij, 
-        double *tmpmem, int *pairnumsum, int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij);            
+            int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij);
+
+    double energyforce_calculation(double *force, double *podcoeff, double *effectivecoeff, double *gd, double *rij,
+        double *tmpmem, int *pairnumsum, int *atomtype, int *idxi, int *ai, int *aj, int *ti, int *tj, int natom, int Nij);
     // ******************************************************************************/
 
 };
 
-}    // namespace LAMMPS_NS
-
-#endif        
+}  // namespace LAMMPS_NS
 
+#endif
diff --git a/src/ML-POD/podcommon.h b/src/ML-POD/podcommon.h
index de4013e45b..93f1486a76 100644
--- a/src/ML-POD/podcommon.h
+++ b/src/ML-POD/podcommon.h
@@ -25,541 +25,99 @@ using std::ofstream;
 using std::ifstream;
 using std::ostringstream;
 
-#define CPUFREE(x)                                                           \
-{                                                                         \
-    if (x != NULL) {                                                      \
-        free(x);                                                          \
-        x = NULL;                                                         \
-    }                                                                     \
+#define CPUFREE(x)                    \
+{                                     \
+  if (x != NULL) {                    \
+    free(x);                          \
+    x = NULL;                         \
+  }                                   \
 }
 
 extern "C" {
-    double DNRM2(int*,double*,int*);
-    double DDOT(int*,double*,int*,double*,int*);
-    void DAXPY(int*,double*,double*,int*,double*,int*);
-    void DGEMV(char*,int*,int*,double*,double*,int*,double*,int*,double*,double*,int*);  
-    void DGEMM(char*,char*,int*,int*,int*,double*,double*,int*,
-             double*,int*,double*,double*,int*);        
-    void DGETRF(int*,int*,double*,int*,int*,int*);
-    void DGETRI(int*,double*,int*,int*,double*,int*,int*);
-    void DTRSM(char *, char*, char*, char *, int *, int *, double*, double*, int*,
-             double*, int*);
-    
-    void DSYEV( char* jobz, char* uplo, int* n, double* a, int* lda,
-        double* w, double* work, int* lwork, int* info );   
-    
-    void DPOSV( char* uplo, int* n, int* nrhs, double* a, int* lda,
-                double* b, int* ldb, int* info );
+  double DNRM2(int*,double*,int*);
+  double DDOT(int*,double*,int*,double*,int*);
+  void DAXPY(int*,double*,double*,int*,double*,int*);
+  void DGEMV(char*,int*,int*,double*,double*,int*,double*,int*,double*,double*,int*);  
+  void DGEMM(char*,char*,int*,int*,int*,double*,double*,int*,
+       double*,int*,double*,double*,int*);    
+  void DGETRF(int*,int*,double*,int*,int*,int*);
+  void DGETRI(int*,double*,int*,int*,double*,int*,int*);
+  void DTRSM(char *, char*, char*, char *, int *, int *, double*, double*, int*,
+       double*, int*);
+  
+  void DSYEV( char* jobz, char* uplo, int* n, double* a, int* lda,
+    double* w, double* work, int* lwork, int* info );   
+  
+  void DPOSV( char* uplo, int* n, int* nrhs, double* a, int* lda,
+        double* b, int* ldb, int* info );
 }
 template <typename T> static void TemplateMalloc(T **data, int n, int backend)
 {
-    if (backend == 0)       // One thread CPU
-        // allocate the memory on the CPU        
-        *data = (T *) malloc(n*sizeof(T));     
-    if (backend == 1)  // Open MP
-        // allocate the memory on the CPU        
-        *data = (T *) malloc(n*sizeof(T));    
-#ifdef USE_CUDA            
-    if (backend == 2)  // CUDA C                
-        // allocate the memory on the GPU            
-        CUDA_CHECK( cudaMalloc( (void**)data, n * sizeof(T) ) );
-#endif                  
+  if (backend == 0)     // One thread CPU
+
+    // allocate the memory on the CPU    
+
+    *data = (T *) malloc(n*sizeof(T));   
+  if (backend == 1)  // Open MP
+
+    // allocate the memory on the CPU    
+
+    *data = (T *) malloc(n*sizeof(T));  
+#ifdef USE_CUDA      
+  if (backend == 2)  // CUDA C        
+
+    // allocate the memory on the GPU      
+
+    CUDA_CHECK( cudaMalloc( (void**)data, n * sizeof(T) ) );
+#endif          
 }
 
 template <typename T> static void TemplateCopytoDevice(T *d_data, T *h_data, int n, int backend)
 {
-    if (backend == 0)       
-        //podArrayCopy(d_data, h_data, n);
-        for (int i=0; i<n; i++) d_data[i] = h_data[i];
-    if (backend == 1)         
-        for (int i=0; i<n; i++) d_data[i] = h_data[i];
-#ifdef USE_CUDA            
-    if (backend == 2)  // CUDA          
-        cudaCopytoDevice(d_data, h_data, n);
-#endif                  
-#ifdef USE_HIP            
-    if (backend == 3)  // HIP
-        hipCopytoDevice(d_data, h_data, n);
-#endif                      
+  if (backend == 0)     
+    for (int i=0; i<n; i++) d_data[i] = h_data[i];
+  if (backend == 1)     
+    for (int i=0; i<n; i++) d_data[i] = h_data[i];
+#ifdef USE_CUDA      
+  if (backend == 2)  // CUDA      
+    cudaCopytoDevice(d_data, h_data, n);
+#endif          
+#ifdef USE_HIP      
+  if (backend == 3)  // HIP
+    hipCopytoDevice(d_data, h_data, n);
+#endif            
 }
 
 template <typename T> static void TemplateCopytoHost(T *h_data, T *d_data, int n, int backend)
 {
-    if (backend == 0)       
-        //podArrayCopy(h_data, d_data, n);
-        for (int i=0; i<n; i++) h_data[i] = d_data[i];
-    if (backend == 1)         
-        for (int i=0; i<n; i++) h_data[i] = d_data[i];
-#ifdef USE_CUDA            
-    if (backend == 2)  // CUDA          
-        cudaCopytoHost(h_data, d_data, n);
-#endif                  
-#ifdef USE_HIP            
-    if (backend == 3)  // HIP
-        hipCopytoHost(h_data, d_data, n);
-#endif                      
+  if (backend == 0)     
+    for (int i=0; i<n; i++) h_data[i] = d_data[i];
+  if (backend == 1)     
+    for (int i=0; i<n; i++) h_data[i] = d_data[i];
+#ifdef USE_CUDA      
+  if (backend == 2)  // CUDA      
+    cudaCopytoHost(h_data, d_data, n);
+#endif          
+#ifdef USE_HIP      
+  if (backend == 3)  // HIP
+    hipCopytoHost(h_data, d_data, n);
+#endif            
 }
 
 template <typename T> static void TemplateFree(T *data, int backend)
 {
-    if (backend == 0)       
-        CPUFREE(data);
-    if (backend == 1)         
-        CPUFREE(data);
-#ifdef USE_CUDA            
-    if (backend == 2)  // CUDA          
-        GPUFREE(data);
-#endif                  
-#ifdef USE_HIP            
-    if (backend == 3)  // HIP          
-        HIPFREE(data);
-#endif                      
+  if (backend == 0)     
+    CPUFREE(data);
+  if (backend == 1)     
+    CPUFREE(data);
+#ifdef USE_CUDA      
+  if (backend == 2)  // CUDA      
+    GPUFREE(data);
+#endif          
+#ifdef USE_HIP      
+  if (backend == 3)  // HIP      
+    HIPFREE(data);
+#endif            
 }
 
-// template <typename T> void readarrayfromfile(const char* filename, T **a, int N)
-// {
-//     if (N>0) {
-//         // Open file to read
-//         ifstream in(filename, ios::in | ios::binary);
-// 
-//         if (!in) {
-//             pod_error("Unable to open file ");
-//         }
-// 
-//         if (in) {
-//             *a = (T*) malloc (sizeof (T)*N);
-//             in.read( reinterpret_cast<char*>( *a ), sizeof(T)*N );        
-//         }
-// 
-//         in.close();
-//     }
-// }
-// 
-// template <typename T> void writearray2file(const char* filename, T *a, int N, int backend)
-// {
-//     if (N>0) {        
-//         // Open file to read
-//         ofstream out(filename, ios::out | ios::binary);
-// 
-//         if (!out) {
-//             pod_error("Unable to open file ");
-//         }
-// 
-//         if (backend==2) { //GPU
-// #ifdef  USE_CUDA                        
-//             T *a_host;            
-//             a_host = (T*) malloc (sizeof (T)*N);            
-//             
-//             // transfer data from GPU to CPU to save in a file
-//             cudaMemcpy(&a_host[0], &a[0], N*sizeof(T), cudaMemcpyDeviceToHost);    
-//             
-//             out.write( reinterpret_cast<char*>( &a_host[0] ), sizeof(T) * N );
-//             
-//             free(a_host);
-// #endif            
-//         }
-//         else 
-//             out.write( reinterpret_cast<char*>( &a[0] ), sizeof(T) * N );                    
-//         
-//         out.close();
-//     }
-// }
-
-
-// void print_matrix(const char* desc, int m, int n, double* a, int lda ) 
-// {
-//     int i, j;
-//     printf( "\n %s\n", desc );
-// 
-//     for( i = 0; i < m; i++ ) 
-//     {
-//         for( j = 0; j < n; j++ ) printf( " %6.12f", a[i+j*lda] );
-//         printf( "\n" );
-//     }
-// }
-// 
-// void print_matrix(const char* desc, int m, int n, int* a, int lda ) 
-// {
-//     int i, j;
-//     printf( "\n %s\n", desc );
-// 
-//     for( i = 0; i < m; i++ ) 
-//     {
-//         for( j = 0; j < n; j++ ) printf( " %d", a[i+j*lda] );
-//         printf( "\n" );
-//     }
-// }
-
-// void podKron(double *C, double *A, double *B, double alpha, int M1, int M2)
-// {            
-//     int M = M1*M2;        
-//     for (int idx=0; idx<M; idx++)     
-//     {
-//         int ib = idx%M2;
-//         int ia = (idx-ib)/M2;        
-//         C[idx] += alpha*A[ia]*B[ib];        
-//     }
-// }
-// 
-// void podCumsum(int* output, int* input, int length) 
-// {
-// 	output[0] = 0; 
-// 	for (int j = 1; j < length; ++j)	
-// 		output[j] = input[j - 1] + output[j - 1];	
-// }
-// 
-// void podArrayFill(int* output, int start, int length) 
-// {	
-// 	for (int j = 0; j < length; ++j)	
-// 		output[j] = start + j;
-// }
-// 
-// double podArrayErrorNorm(double *a, double *b, int n)
-// {
-//     double e = (a[0]-b[0])*(a[0]-b[0]);
-//     for (int i=1; i<n; i++)        
-//         e += (a[i]-b[i])*(a[i]-b[i]);    
-//     return sqrt(e);
-// }
-// 
-// double podArrayMaxError(double *a, double *b, int n)
-// {
-//     double e = fabs(a[0]-b[0]);
-//     for (int i=1; i<n; i++)
-//         if (fabs(a[i]-b[i])>e)
-//             e = fabs(a[i]-b[i]);    
-//     return e;
-// }
-// 
-// double podArrayNorm(double *a, int n)
-// {
-//     double e = a[0]*a[0];
-//     for (int i=1; i<n; i++)        
-//         e += a[i]*a[i];    
-//     return sqrt(e);
-// }
-// 
-// double podArrayMin(double *a, int n)
-// {
-//     double b = a[0];
-//     for (int i=1; i<n; i++)
-//         if (a[i]<b)
-//             b = a[i];    
-//     return b;
-// }
-// 
-// double podArrayMax(double *a, int n)
-// {
-//     double b = a[0];
-//     for (int i=1; i<n; i++)
-//         if (a[i]>b)
-//             b = a[i];    
-//     return b;
-// }
-// 
-// int podArrayMin(int *a, int n)
-// {
-//     int b = a[0];
-//     for (int i=1; i<n; i++)
-//         if (a[i]<b)
-//             b = a[i];    
-//     return b;
-// }
-// 
-// int podArrayMax(int *a, int n)
-// {
-//     int b = a[0];
-//     for (int i=1; i<n; i++)
-//         if (a[i]>b)
-//             b = a[i];    
-//     return b;
-// }
-// 
-// void podArraySetValue(double *y, double a, int n)
-// {    
-//     for (int i=0; i<n; i++) 
-//         y[i] = a;        
-// }
-// 
-// void podArrayCopy(double *y, double *x, int n)
-// {    
-//     for (int i=0; i<n; i++) 
-//         y[i] = x[i];        
-// }
-
-// struct podstruct {     
-//     std::vector<std::string> species;    
-//     int *pbc=NULL; //[3] = {1,1,1};
-//     int *elemindex=NULL;
-//     
-//     int nelements = 0;
-//     int onebody = 1;
-//     int besseldegree = 3;
-//     int inversedegree = 6;
-//     int twobody[3] = {5,10,10};
-//     int threebody[4] = {4,8,8,5}; 
-//     int fourbody[4] = {0,0,0,0};    
-//     
-//     int quadratic22[2] = {0,0};
-//     int quadratic23[2] = {0,0};
-//     int quadratic24[2] = {0,0};
-//     int quadratic33[2] = {0,0};
-//     int quadratic34[2] = {0,0};
-//     int quadratic44[2] = {0,0};        
-//     int cubic234[3] = {0,0,0};
-//     int cubic333[3] = {0,0,0};
-//     int cubic444[3] = {0,0,0};
-//     
-//     double rin = 0.5;
-//     double rcut = 4.6;
-//     double *besselparams=NULL; //[3] = {0.0, 2.0, 4.0};        
-//     double *Phi2=NULL, *Phi3=NULL, *Phi4=NULL, *Lambda2=NULL, *Lambda3=NULL, *Lambda4=NULL;    
-//     double *coeff=NULL;
-//         
-//     int nbesselpars = 3;    
-//     int ns2, ns3, ns4;       // number of snapshots for radial basis functions for linear POD potentials      
-//     int nc2, nc3, nc4;       // number of chemical  combinations for linear POD potentials      
-//     int nbf1, nbf2, nbf3, nbf4; // number of basis functions for linear POD potentials      
-//     int nd1, nd2, nd3, nd4;     // number of descriptors for linear POD potentials 
-//     int nd22, nd23, nd24, nd33, nd34, nd44; // number of descriptors for quadratic POD potentials    
-//     int nd234, nd333, nd444; // number of descriptors for cubic POD potentials    
-//     int nrbf3, nabf3, nrbf4, nabf4;    
-//     int nd;
-//     
-//     int snaptwojmax = 0;
-//     int snapchemflag = 0;
-//     double snaprfac0 = 0.99363;
-//     double snapelementradius[10] = {0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5};
-//     double snapelementweight[10] = {1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0};
-//     
-//     void allocatememory(int backend)
-//     {
-//         TemplateMalloc(&pbc, 3, backend);
-//         TemplateMalloc(&besselparams, 3, backend);
-//     }    
-//     
-//     void freememory(int backend)
-//     {
-//         TemplateFree(pbc, backend);    
-//         TemplateFree(elemindex, backend);    
-//         TemplateFree(besselparams, backend);        
-//         TemplateFree(Phi2, backend);        
-//         TemplateFree(Phi3, backend);        
-//         TemplateFree(Phi4, backend);        
-//         TemplateFree(Lambda2, backend);        
-//         TemplateFree(Lambda3, backend);        
-//         TemplateFree(Lambda4, backend);    
-//         TemplateFree(coeff, backend);    
-//     }        
-// };
-// 
-// struct snastruct {        
-//     int twojmax;
-//     int ncoeff;
-//     int idxb_max;
-//     int idxu_max;
-//     int idxz_max;
-//     int idxcg_max;
-//     int ntypes;
-//     int nelements;    
-//     int ndoubles;   // number of multi-element pairs
-//     int ntriples;   // number of multi-element triplets      
-//     int bnormflag;
-//     int chemflag;    
-//     int switchflag;
-//     int bzeroflag;
-//     int wselfallflag;
-//     
-//     double wself;
-//     double rmin0;
-//     double rfac0;
-//     double rcutfac;
-//     double rcutmax;    
-//         
-//     int *map=NULL;  // map types to [0,nelements)    
-//     int *idx_max=NULL; 
-//     int *idxz=NULL;
-//     int *idxz_block=NULL;
-//     int *idxb=NULL;
-//     int *idxb_block=NULL;
-//     int *idxu_block=NULL;
-//     int *idxcg_block=NULL;
-//     
-//     double *rcutsq=NULL;    
-//     double *radelem=NULL;
-//     double *wjelem=NULL; 
-//     double *bzero=NULL;
-//     double *fac=NULL;
-//     double *rootpqarray=NULL; 
-//     double *cglist=NULL;
-//     
-//     void printout()
-//     {
-//         printf("twojmax %d \n", twojmax); 
-//         printf("ncoeff %d \n", ncoeff);         
-//         printf("idxb_max %d \n", idxb_max);         
-//         printf("idxu_max %d \n", idxu_max);         
-//         printf("idxz_max %d \n", idxz_max); 
-//         printf("idxcg_max %d \n", idxcg_max);
-//         printf("ntypes %d \n", ntypes);
-//         printf("nelements %d \n", nelements);
-//         printf("ndoubles %d \n", ndoubles);
-//         printf("ntriples %d \n", ntriples);
-//         printf("bnormflag %d \n", bnormflag);
-//         printf("chemflag %d \n", chemflag);
-//         printf("switchflag %d \n", switchflag);
-//         printf("bzeroflag %d \n", bzeroflag);
-//         printf("wselfallflag %d \n", wselfallflag);        
-//         printf("rfac0 %g \n", rfac0);
-//         printf("rmin0 %g \n", rmin0);
-//         printf("rcutfac %g \n", rcutfac);
-//         printf("rcutmax %g \n", rcutmax);    
-//         print_matrix( "map:", 1, ntypes+1, map, 1); 
-//         print_matrix( "radelem:", 1, ntypes+1, radelem, 1); 
-//         print_matrix( "wjelem:", 1, ntypes+1, wjelem, 1); 
-//         print_matrix( "rcutsq:", ntypes+1, ntypes+1, rcutsq, ntypes+1); 
-//         print_matrix( "bzero:", 1, twojmax+1, bzero, 1);
-//         print_matrix( "fac:", 1, 20, fac, 1);
-//         print_matrix( "rootpqarray:", twojmax+1, twojmax+1, rootpqarray, (twojmax+1));
-//         print_matrix( "cglist:", 1, idxcg_max, cglist, 1);            
-//     }
-//     
-//     void freememory(int backend)
-//     {   
-//         TemplateFree(map, backend);
-//         TemplateFree(idx_max, backend);
-//         TemplateFree(idxz, backend);
-//         TemplateFree(idxb, backend);
-//         TemplateFree(idxb_block, backend);
-//         TemplateFree(idxu_block, backend);
-//         TemplateFree(idxz_block, backend);
-//         TemplateFree(idxcg_block, backend);
-//         
-//         TemplateFree(rootpqarray, backend);
-//         TemplateFree(cglist, backend);
-//         TemplateFree(fac, backend);
-//         TemplateFree(bzero, backend);
-//         TemplateFree(wjelem, backend);
-//         TemplateFree(radelem, backend);
-//         TemplateFree(rcutsq, backend);
-//     }                         
-// };
-// 
-// struct datastruct {     
-//     std::string file_format;
-//     std::string file_extension;    
-//     std::string data_path;    
-//     std::vector<std::string> data_files;     
-//     std::vector<std::string> filenames;     
-//     
-//     std::vector<int> num_atom;
-//     std::vector<int> num_atom_cumsum;
-//     std::vector<int> num_atom_each_file;
-//     std::vector<int> num_config;
-//     std::vector<int> num_config_cumsum;
-//     int num_atom_sum; 
-//     int num_atom_min; 
-//     int num_atom_max; 
-//     int num_config_sum;    
-//     
-//     double *lattice=NULL;
-//     double *energy=NULL; 
-//     double *stress=NULL;
-//     double *position=NULL;
-//     double *force=NULL;
-//     int *atomtype=NULL;
-//     
-//     int training = 1;
-//     int normalizeenergy = 1;
-//     int training_analysis = 1;
-//     int test_analysis = 1;
-//     int training_calculation = 0;
-//     int test_calculation = 0;
-//     int randomize = 1;    
-//     double percentage = 1.0;    
-//         
-//     double fitting_weights[12] = {0.0, 0.0, 0.0, 1, 1, 0, 0, 1, 1, 1, 1, 0};
-//     
-//     void copydatainfo(datastruct &data) {
-//         data.data_path = data_path;        
-//         data.file_format = file_format;
-//         data.file_extension = file_extension;              
-//         data.data_files = data_files;
-//         data.filenames = filenames;
-//         data.training_analysis = training_analysis;
-//         data.test_analysis = test_analysis;
-//         data.training_calculation = training_calculation;
-//         data.test_calculation = test_calculation;
-//         data.percentage = percentage;
-//         data.randomize = randomize;
-//         data.training = training;        
-//         data.normalizeenergy = normalizeenergy;
-//         for (int i = 0; i < 12; i++)
-//             data.fitting_weights[i] = fitting_weights[i];
-//     }                
-//     
-//     void freememory(int backend)
-//     {
-//         TemplateFree(lattice, backend);        
-//         TemplateFree(energy, backend);        
-//         TemplateFree(stress, backend);        
-//         TemplateFree(position, backend);        
-//         TemplateFree(force, backend);        
-//         TemplateFree(atomtype, backend);        
-//     }            
-// };
-// 
-// // struct tempstruct {     
-// //     double *tmpmem;
-// //     int *tmpint;        
-// //     int szd;
-// //     int szi;
-// // };
-// 
-// struct neighborstruct {
-//     int *alist=NULL;
-//     int *pairnum=NULL;
-//     int *pairnum_cumsum=NULL;
-//     int *pairlist=NULL;
-//     double *y=NULL;        
-//     
-//     int natom;    
-//     int nalist;    
-//     int natom_max;
-//     int sze;
-//     int sza;
-//     int szy;    
-//     int szp;    
-//     
-//     void freememory(int backend)
-//     {
-//         TemplateFree(alist, backend);        
-//         TemplateFree(pairnum, backend);        
-//         TemplateFree(pairnum_cumsum, backend);        
-//         TemplateFree(pairlist, backend);        
-//         TemplateFree(y, backend);        
-//     }                
-// };
-//         
-// struct descriptorstruct {
-//     double *gd=NULL;  // global descriptors    
-//     double *gdd=NULL; // derivatives of global descriptors and peratom descriptors
-//     double *A=NULL;  // least-square matrix for all descriptors    
-//     double *b=NULL;  // least-square vector for all descriptors    
-//     double *c=NULL;  // coefficents of descriptors
-//     int *tmpint=NULL;        
-//     int szd;
-//     int szi;
-//     
-//     void freememory(int backend)
-//     {
-//         TemplateFree(gd, backend);     
-//         TemplateFree(gdd, backend);     
-//         TemplateFree(A, backend);        
-//         TemplateFree(b, backend);       
-//         TemplateFree(c, backend);       
-//         TemplateFree(tmpint, backend);        
-//     }                
-// };
-
 #endif  
diff --git a/src/ML-RANN/pair_rann.cpp b/src/ML-RANN/pair_rann.cpp
index 3f3e95282c..8eb95f6dfb 100644
--- a/src/ML-RANN/pair_rann.cpp
+++ b/src/ML-RANN/pair_rann.cpp
@@ -60,14 +60,14 @@ DISTRIBUTION A. Approved for public release; distribution unlimited. OPSEC#4918
 using namespace LAMMPS_NS;
 
 static const char cite_ml_rann_package[] =
-  "ML-RANN package:\n\n"
+  "ML-RANN package: doi:10.1016/j.commatsci.2020.110207\n\n"
   "@Article{Nitol2021,\n"
   " author = {Nitol, Mashroor S and Dickel, Doyl E and Barrett, Christopher D},\n"
-  " title = {Artificial neural network potential for pure zinc},\n"
+  " title = {Artificial Neural Network Potential for Pure Zinc},\n"
   " journal = {Computational Materials Science},\n"
   " year =    2021,\n"
   " volume =  188,\n"
-  " pages =   {110207}\n"
+  " pages =   110207\n"
   "}\n\n";
 
 
@@ -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-RANN/rann_activation.h b/src/ML-RANN/rann_activation.h
index ce2074acda..e35056efa6 100644
--- a/src/ML-RANN/rann_activation.h
+++ b/src/ML-RANN/rann_activation.h
@@ -53,11 +53,20 @@ namespace RANN {
   Activation::~Activation() {}
 
   //default is linear activation (no change).
-  double Activation::activation_function(double A) { return A; }
+  double Activation::activation_function(double A)
+  {
+    return A;
+  }
 
-  double Activation::dactivation_function(double) { return 1.0; }
+  double Activation::dactivation_function(double)
+  {
+    return 1.0;
+  }
 
-  double Activation::ddactivation_function(double) { return 0.0; }
+  double Activation::ddactivation_function(double)
+  {
+    return 0.0;
+  }
 }    // namespace RANN
 }    // namespace LAMMPS_NS
 
diff --git a/src/ML-RANN/rann_activation_linear.h b/src/ML-RANN/rann_activation_linear.h
index 8f0d65f35c..5fd30e086c 100644
--- a/src/ML-RANN/rann_activation_linear.h
+++ b/src/ML-RANN/rann_activation_linear.h
@@ -49,11 +49,20 @@ namespace RANN {
     style = "linear";
   }
 
-  double Activation_linear::activation_function(double A) { return A; }
+  double Activation_linear::activation_function(double A)
+  {
+    return A;
+  }
 
-  double Activation_linear::dactivation_function(double) { return 1.0; }
+  double Activation_linear::dactivation_function(double)
+  {
+    return 1.0;
+  }
 
-  double Activation_linear::ddactivation_function(double) { return 0.0; }
+  double Activation_linear::ddactivation_function(double)
+  {
+    return 0.0;
+  }
 }    // namespace RANN
 }    // namespace LAMMPS_NS
 
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 76fe03a03b..4970584a12 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -227,7 +227,7 @@ void ComputeSNAGridLocal::compute_local()
         const double ztmp = xgrid[2];
 
         // currently, all grid points are type 1
-	// not clear what a better choice would be
+        // not clear what a better choice would be
 
         const int itype = 1;
         int ielem = 0;
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 8685850452..18b5dc66ca 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -541,18 +541,18 @@ void ComputeSnap::compute_array()
         for (int icoeff = 0; icoeff < ncoeff; icoeff++)
           snap[irow][k++] += snaptr->blist[icoeff];
 
-          // quadratic contributions
+        // 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;
-              }
+        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;
diff --git a/src/ML-SNAP/pair_snap.h b/src/ML-SNAP/pair_snap.h
index fc7c41a6ce..60de13f268 100644
--- a/src/ML-SNAP/pair_snap.h
+++ b/src/ML-SNAP/pair_snap.h
@@ -62,7 +62,7 @@ class PairSNAP : public Pair {
   int switchinnerflag;    // inner cutoff switch
   double *sinnerelem;     // element inner cutoff midpoint
   double *dinnerelem;     // element inner cutoff half-width
-  int chunksize,parallel_thresh;
+  int chunksize, parallel_thresh;
   double rfac0, rmin0, wj1, wj2;
   int rcutfacflag, twojmaxflag;    // flags for required parameters
   int beta_max;                    // length of beta
diff --git a/src/ML-SNAP/sna.h b/src/ML-SNAP/sna.h
index b9b9a7fe6f..43c56019e4 100644
--- a/src/ML-SNAP/sna.h
+++ b/src/ML-SNAP/sna.h
@@ -76,8 +76,8 @@ class SNA : protected Pointers {
 
   // only allocated for switch_inner_flag=1
 
-  double *sinnerij; // short inner cutoff midpoint list
-  double *dinnerij; // short inner half-width list
+  double *sinnerij;    // short inner cutoff midpoint list
+  double *dinnerij;    // short inner half-width list
 
   // only allocated for chem_flag=1
 
diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp
index b384294a89..a0137ab40c 100644
--- a/src/MOLECULE/fix_cmap.cpp
+++ b/src/MOLECULE/fix_cmap.cpp
@@ -189,7 +189,7 @@ void FixCMAP::init()
   newton_bond = force->newton_bond;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -203,9 +203,9 @@ void FixCMAP::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/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..87ef2b0342 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;
       }
     }
@@ -238,7 +236,7 @@ void DumpAtomMPIIO::init_style()
 
   int icol = 0;
   columns.clear();
-  for (auto item : utils::split_words(default_columns)) {
+  for (const auto &item : utils::split_words(default_columns)) {
     if (columns.size()) columns += " ";
     if (keyword_user[icol].size())
       columns += keyword_user[icol];
diff --git a/src/MPIIO/dump_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..a5b2a681d3 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;
       }
     }
@@ -209,7 +207,7 @@ void DumpCustomMPIIO::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size())
       combined += keyword_user[icol];
@@ -233,10 +231,12 @@ void DumpCustomMPIIO::init_style()
   // lo priority = line, medium priority = int/float, hi priority = column
 
   auto words = utils::split_words(format);
-  if ((int) words.size() < nfield) error->all(FLERR, "Dump_modify format line is too short");
+  if ((int) words.size() < nfield)
+    error->all(FLERR, "Dump_modify format line is too short: {}", format);
 
   int i = 0;
   for (const auto &word : words) {
+    if (i >= nfield) break;
     delete[] vformat[i];
 
     if (format_column_user[i])
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/OPENMP/fix_nh_asphere_omp.cpp b/src/OPENMP/fix_nh_asphere_omp.cpp
index 554a0d52b6..4b93706f32 100644
--- a/src/OPENMP/fix_nh_asphere_omp.cpp
+++ b/src/OPENMP/fix_nh_asphere_omp.cpp
@@ -43,7 +43,7 @@ FixNHAsphereOMP::FixNHAsphereOMP(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNHAsphereOMP::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nvt/nph/npt asphere requires atom style ellipsoid");
 
diff --git a/src/OPENMP/fix_nvt_sllod_omp.cpp b/src/OPENMP/fix_nvt_sllod_omp.cpp
index c9ee6c153f..866592728d 100644
--- a/src/OPENMP/fix_nvt_sllod_omp.cpp
+++ b/src/OPENMP/fix_nvt_sllod_omp.cpp
@@ -78,7 +78,7 @@ void FixNVTSllodOMP::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (utils::strmatch(modify->fix[i]->style,"^deform")) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod/omp with inconsistent fix "
                    "deform remap option");
       break;
diff --git a/src/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_cut_coul_cut_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
index a2bc25f4af..159dd27f41 100644
--- a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
@@ -23,6 +23,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "neigh_list.h"
+#include "suffix.h"
 
 #include <cmath>
 
@@ -37,6 +38,7 @@ static constexpr double EPSILON = 1.0e-6;
 PairLJCutCoulCutDielectricOMP::PairLJCutCoulCutDielectricOMP(LAMMPS *_lmp) :
     PairLJCutCoulCutDielectric(_lmp), ThrOMP(_lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -99,7 +101,7 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
 {
   int i, j, ii, jj, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
   double efield_i, epot_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
@@ -114,7 +116,6 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
   const double *_noalias const curvature = atom->curvature;
   const double *_noalias const area = atom->area;
   const int *_noalias const type = atom->type;
-  const int nlocal = atom->nlocal;
   const double *_noalias const special_coul = force->special_coul;
   const double *_noalias const special_lj = force->special_lj;
   const double qqrd2e = force->qqrd2e;
@@ -130,10 +131,10 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
 
     i = ilist[ii];
     qtmp = q[i];
+    etmp = eps[i];
     xtmp = x[i].x;
     ytmp = x[i].y;
     ztmp = x[i].z;
-    etmp = eps[i];
     itype = type[i];
     jlist = firstneigh[i];
     jnum = numneigh[i];
@@ -141,6 +142,7 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
     extmp = eytmp = eztmp = 0.0;
 
     // self term Eq. (55) for I_{ii} and Eq. (52) and in Barros et al
+
     double curvature_threshold = sqrt(area[i]);
     if (curvature[i] < curvature_threshold) {
       double sf = curvature[i] / (4.0 * MY_PIS * curvature_threshold) * area[i] * q[i];
@@ -151,7 +153,7 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
       efield[i][0] = efield[i][1] = efield[i][2] = 0;
     }
 
-    epot[i] = 0;
+    epot[i] = 0.0;
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
@@ -167,9 +169,10 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
 
       if (rsq < cutsq[itype][jtype]) {
         r2inv = 1.0 / rsq;
+        const double rinv = sqrt(r2inv);
 
         if (rsq < cut_coulsq[itype][jtype] && rsq > EPSILON) {
-          efield_i = qqrd2e * q[j] * sqrt(r2inv);
+          efield_i = qqrd2e * q[j] * rinv;
           forcecoul = qtmp * efield_i;
           epot_i = efield_i;
         } else
@@ -182,7 +185,6 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
           forcelj = 0.0;
 
         fpair_i = (factor_coul * etmp * forcecoul + factor_lj * forcelj) * r2inv;
-
         fxtmp += delx * fpair_i;
         fytmp += dely * fpair_i;
         fztmp += delz * fpair_i;
@@ -193,29 +195,18 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
         eztmp += delz * efield_i;
         epot[i] += epot_i;
 
-        if (NEWTON_PAIR || j >= nlocal) {
-          fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
-          f[j].x -= delx * fpair_j;
-          f[j].y -= dely * fpair_j;
-          f[j].z -= delz * fpair_j;
-        }
-
         if (EFLAG) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * sqrt(r2inv);
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv;
           } else
             ecoul = 0.0;
-          ecoul *= 0.5;
           if (rsq < cut_ljsq[itype][jtype]) {
             evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
             evdwl *= factor_lj;
           } else
             evdwl = 0.0;
         }
-
-        if (EVFLAG)
-          ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, ecoul, fpair_i, delx, dely, delz,
-                       thr);
+        if (EVFLAG) ev_tally_full_thr(this, i, evdwl, ecoul, fpair_i, delx, dely, delz, thr);
       }
     }
     f[i].x += fxtmp;
diff --git a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
index 032a2b4c3c..113536408d 100644
--- a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
@@ -23,6 +23,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "neigh_list.h"
+#include "suffix.h"
 
 #include <cmath>
 
@@ -37,6 +38,7 @@ static constexpr double EPSILON = 1.0e-6;
 PairLJCutCoulDebyeDielectricOMP::PairLJCutCoulDebyeDielectricOMP(LAMMPS *_lmp) :
     PairLJCutCoulDebyeDielectric(_lmp), ThrOMP(_lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -99,7 +101,7 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
 {
   int i, j, ii, jj, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
   double r, rinv, screening;
   int *ilist, *jlist, *numneigh, **firstneigh;
@@ -114,7 +116,6 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
   const double *_noalias const curvature = atom->curvature;
   const double *_noalias const area = atom->area;
   const int *_noalias const type = atom->type;
-  const int nlocal = atom->nlocal;
   const double *_noalias const special_coul = force->special_coul;
   const double *_noalias const special_lj = force->special_lj;
   const double qqrd2e = force->qqrd2e;
@@ -185,7 +186,6 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
           forcelj = 0.0;
 
         fpair_i = (factor_coul * etmp * forcecoul + factor_lj * forcelj) * r2inv;
-
         fxtmp += delx * fpair_i;
         fytmp += dely * fpair_i;
         fztmp += delz * fpair_i;
@@ -196,19 +196,11 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
         eztmp += delz * efield_i;
         epot[i] += epot_i;
 
-        if (NEWTON_PAIR || j >= nlocal) {
-          fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
-          f[j].x -= delx * fpair_j;
-          f[j].y -= dely * fpair_j;
-          f[j].z -= delz * fpair_j;
-        }
-
         if (EFLAG) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * rinv * screening;
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv * screening;
           } else
             ecoul = 0.0;
-          ecoul *= 0.5;
           if (rsq < cut_ljsq[itype][jtype]) {
             evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
             evdwl *= factor_lj;
@@ -216,9 +208,7 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
             evdwl = 0.0;
         }
 
-        if (EVFLAG)
-          ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, ecoul, fpair_i, delx, dely, delz,
-                       thr);
+        if (EVFLAG) ev_tally_full_thr(this, i, evdwl, ecoul, fpair_i, delx, dely, delz, thr);
       }
     }
     f[i].x += fxtmp;
diff --git a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
index 8e3880810c..b8a2695eae 100644
--- a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
@@ -24,6 +24,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "neigh_list.h"
+#include "suffix.h"
 
 #include <cmath>
 
@@ -32,11 +33,14 @@ using namespace LAMMPS_NS;
 using namespace EwaldConst;
 using MathConst::MY_PIS;
 
+static constexpr double EPSILON = 1.0e-6;
+
 /* ---------------------------------------------------------------------- */
 
 PairLJCutCoulLongDielectricOMP::PairLJCutCoulLongDielectricOMP(LAMMPS *_lmp) :
     PairLJCutCoulLongDielectric(_lmp), ThrOMP(_lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -98,7 +102,7 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
 void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const thr)
 {
   int i, j, ii, jj, jnum, itype, jtype, itable;
-  double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair;
+  double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair_i;
   double fraction, table;
   double r, rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
   double grij, expm2, prefactor, t, erfc, prefactorE, efield_i, epot_i;
@@ -114,7 +118,6 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
   const double *_noalias const curvature = atom->curvature;
   const double *_noalias const area = atom->area;
   const int *_noalias const type = atom->type;
-  const int nlocal = atom->nlocal;
   const double *_noalias const special_coul = force->special_coul;
   const double *_noalias const special_lj = force->special_lj;
   const double qqrd2e = force->qqrd2e;
@@ -152,6 +155,8 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
       efield[i][0] = efield[i][1] = efield[i][2] = 0;
     }
 
+    epot[i] = 0.0;
+
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
       factor_lj = special_lj[sbmask(j)];
@@ -166,10 +171,11 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
 
       if (rsq < cutsq[itype][jtype]) {
         r2inv = 1.0 / rsq;
+        r = sqrt(rsq);
 
-        if (rsq < cut_coulsq) {
+        if (rsq < cut_coulsq && rsq > EPSILON) {
           if (!ncoultablebits || rsq <= tabinnersq) {
-            r = sqrt(rsq);
+
             grij = g_ewald * r;
             expm2 = exp(-grij * grij);
             t = 1.0 / (1.0 + EWALD_P * grij);
@@ -182,7 +188,6 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
             efield_i = prefactorE * (erfc + EWALD_F * grij * expm2);
             if (factor_coul < 1.0) efield_i -= (1.0 - factor_coul) * prefactorE;
             epot_i = efield_i;
-
           } else {
             union_int_float_t rsq_lookup;
             rsq_lookup.f = rsq;
@@ -191,7 +196,7 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
             fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
             table = ftable[itable] + fraction * dftable[itable];
             forcecoul = qtmp * q[j] * table;
-            efield_i = q[j] * table / qqrd2e;
+            efield_i = q[j] * table;
             if (factor_coul < 1.0) {
               table = ctable[itable] + fraction * dctable[itable];
               prefactor = qtmp * q[j] * table;
@@ -208,35 +213,28 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
         if (rsq < cut_ljsq[itype][jtype]) {
           r6inv = r2inv * r2inv * r2inv;
           forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]);
-          forcelj *= factor_lj;
         } else
           forcelj = 0.0;
 
-        fpair = (forcecoul + forcelj) * r2inv;
-
-        fxtmp += delx * fpair;
-        fytmp += dely * fpair;
-        fztmp += delz * fpair;
+        fpair_i = (forcecoul * etmp + factor_lj * forcelj) * r2inv;
+        fxtmp += delx * fpair_i;
+        fytmp += dely * fpair_i;
+        fztmp += delz * fpair_i;
 
         efield_i *= (etmp * r2inv);
         extmp += delx * efield_i;
         eytmp += dely * efield_i;
         eztmp += delz * efield_i;
-        epot[i] += epot_i;
 
-        if (NEWTON_PAIR || j < nlocal) {
-          f[j].x -= delx * fpair;
-          f[j].y -= dely * fpair;
-          f[j].z -= delz * fpair;
-        }
+        epot[i] += epot_i;
 
         if (EFLAG) {
           if (rsq < cut_coulsq) {
             if (!ncoultablebits || rsq <= tabinnersq)
-              ecoul = prefactor * (etmp + eps[j]) * erfc;
+              ecoul = prefactor * 0.5 * (etmp + eps[j]) * erfc;
             else {
               table = etable[itable] + fraction * detable[itable];
-              ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
+              ecoul = qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
             }
             if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
           } else
@@ -249,8 +247,7 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
             evdwl = 0.0;
         }
 
-        if (EVFLAG)
-          ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, ecoul, fpair, delx, dely, delz, thr);
+        if (EVFLAG) ev_tally_full_thr(this, i, evdwl, ecoul, fpair_i, delx, dely, delz, thr);
       }
     }
     f[i].x += fxtmp;
diff --git a/src/OPENMP/pair_reaxff_omp.cpp b/src/OPENMP/pair_reaxff_omp.cpp
index f10f5885bd..c860514f6e 100644
--- a/src/OPENMP/pair_reaxff_omp.cpp
+++ b/src/OPENMP/pair_reaxff_omp.cpp
@@ -63,12 +63,14 @@ using namespace LAMMPS_NS;
 using namespace ReaxFF;
 
 static const char cite_pair_reaxff_omp[] =
-  "pair reaxff/omp and fix qeq/reaxff/omp command:\n\n"
+  "pair reaxff/omp and fix qeq/reaxff/omp command: doi:10.1177/1094342017746221\n\n"
   "@Article{Aktulga17,\n"
-  " author =  {H. M. Aktulga, C. Knight, P. Coffman, K. A. OHearn, T. R. Shan, W. Jiang},\n"
-  " title =   {Optimizing the performance of reactive molecular dynamics simulations for multi-core architectures},\n"
+  " author =  {H. M. Aktulga and C. Knight and P. Coffman and\n"
+  "    K. A. O'Hearn and T. R. Shan and W. Jiang},\n"
+  " title =   {Optimizing the Performance of Reactive Molecular Dynamics\n"
+  "    Simulations for Multi-Core Architectures},\n"
   " journal = {International Journal of High Performance Computing Applications},\n"
-  " year =    to appear\n"
+  " year =    2018\n"
   "}\n\n";
 
 /* ---------------------------------------------------------------------- */
@@ -134,7 +136,7 @@ void PairReaxFFOMP::init_style()
                    "increased neighbor list skin.");
 
   if (fix_reaxff == nullptr)
-    fix_reaxff = dynamic_cast<FixReaxFF *>( modify->add_fix(fmt::format("{} all REAXFF",fix_id)));
+    fix_reaxff = dynamic_cast<FixReaxFF *>(modify->add_fix(fmt::format("{} all REAXFF",fix_id)));
 
   api->control->nthreads = comm->nthreads;
 }
diff --git a/src/OPENMP/thr_omp.cpp b/src/OPENMP/thr_omp.cpp
index 95392b17a4..ed19f5a7a2 100644
--- a/src/OPENMP/thr_omp.cpp
+++ b/src/OPENMP/thr_omp.cpp
@@ -588,6 +588,42 @@ void ThrOMP::ev_tally_thr(Pair * const pair, const int i, const int j, const int
   }
 }
 
+/* ----------------------------------------------------------------------
+   tally eng_vdwl and virial into per thread global and per-atom accumulators
+   for full neighbor list. Only tally atom i and also set newton to off.
+------------------------------------------------------------------------- */
+
+void ThrOMP::ev_tally_full_thr(Pair * const pair, const int i, const double evdwl,
+                               const double ecoul, const double fpair, const double delx,
+                               const double dely, const double delz, ThrData * const thr)
+{
+  if (pair->eflag_either)
+    e_tally_thr(pair, i, /*j*/ i+1, /*nlocal*/ i+1, /*newton_pair*/ 0, evdwl, ecoul, thr);
+
+  if (pair->vflag_either) {
+    double v[6];
+    v[0] = delx*delx*fpair;
+    v[1] = dely*dely*fpair;
+    v[2] = delz*delz*fpair;
+    v[3] = delx*dely*fpair;
+    v[4] = delx*delz*fpair;
+    v[5] = dely*delz*fpair;
+
+    v_tally_thr(pair, i, /*j*/ i+1, /*nlocal*/ i+1, /*newton_pair*/ 0, v, thr);
+  }
+
+  if (pair->num_tally_compute > 0) {
+    // ev_tally callbacks are not thread safe and thus have to be protected
+#if defined(_OPENMP)
+#pragma omp critical
+#endif
+    for (int k=0; k < pair->num_tally_compute; ++k) {
+      Compute *c = pair->list_tally_compute[k];
+      c->pair_tally_callback(i, i+1, i, 0, evdwl, ecoul, fpair, delx, dely, delz);
+    }
+  }
+}
+
 /* ----------------------------------------------------------------------
    tally eng_vdwl and virial into global and per-atom accumulators
    for virial, have delx,dely,delz and fx,fy,fz
diff --git a/src/OPENMP/thr_omp.h b/src/OPENMP/thr_omp.h
index 78d93bd55f..b1ecf93a88 100644
--- a/src/OPENMP/thr_omp.h
+++ b/src/OPENMP/thr_omp.h
@@ -129,6 +129,8 @@ class ThrOMP {
   void ev_tally_thr(Pair *const, const int, const int, const int, const int, const double,
                     const double, const double, const double, const double, const double,
                     ThrData *const);
+  void ev_tally_full_thr(Pair *const, const int, const double, const double, const double,
+                         const double, const double, const double, ThrData *const);
   void ev_tally_xyz_thr(Pair *const, const int, const int, const int, const int, const double,
                         const double, const double, const double, const double, const double,
                         const double, const double, ThrData *const);
diff --git a/src/OPT/pair_ilp_graphene_hbn_opt.cpp b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
index 36fac54f52..953340ff5d 100644
--- a/src/OPT/pair_ilp_graphene_hbn_opt.cpp
+++ b/src/OPT/pair_ilp_graphene_hbn_opt.cpp
@@ -39,10 +39,10 @@ using namespace LAMMPS_NS;
 using namespace InterLayer;
 
 static const char cite_ilp_cur[] =
-    "ilp/graphene/hbn/opt potential doi:10.1145/3458817.3476137\n"
+    "ilp/graphene/hbn/opt potential: doi:10.1145/3458817.3476137\n"
     "@inproceedings{gao2021lmff\n"
-    " author = {Gao, Ping and Duan, Xiaohui and Others},\n"
-    " title = {LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous "
+    " author = {Gao, Ping and Duan, Xiaohui and others},\n"
+    " title = {{LMFF}: Efficient and Scalable Layered Materials Force Field on Heterogeneous "
     "Many-Core Processors},\n"
     " year = {2021},\n"
     " isbn = {9781450384421},\n"
@@ -52,9 +52,9 @@ static const char cite_ilp_cur[] =
     " doi = {10.1145/3458817.3476137},\n"
     " booktitle = {Proceedings of the International Conference for High Performance Computing, "
     "Networking, Storage and Analysis},\n"
-    " articleno = {42},\n"
+    " pages    = {42},\n"
     " numpages = {14},\n"
-    " location = {St. Louis, Missouri},\n"
+    " location = {St.~Louis, Missouri},\n"
     " series = {SC'21},\n"
     "}\n\n";
 
diff --git a/src/ORIENT/fix_orient_bcc.cpp b/src/ORIENT/fix_orient_bcc.cpp
index 919927ea07..a97123a33d 100644
--- a/src/ORIENT/fix_orient_bcc.cpp
+++ b/src/ORIENT/fix_orient_bcc.cpp
@@ -41,14 +41,15 @@ using namespace MathConst;
 #define BIG 1000000000
 
 static const char cite_fix_orient_bcc[] =
-  "fix orient/bcc command:\n\n"
+  "fix orient/bcc command: doi:10.1016/j.commatsci.2016.02.016\n\n"
   "@Article{Wicaksono16,\n"
-  " author = {A. T. Wicaksono, C. W. Sinclair, M. Militzer},\n"
-  " title = {An atomistic study of the correlation between the migration of planar and curved grain boundaries},\n"
-  " journal = {Computational Materials Science},\n"
-  " year =    2016,\n"
-  " volume =  117,\n"
-  " pages =   {397--405}\n"
+  "  author = {A. T. Wicaksono and C. W. Sinclair and M. Militzer},\n"
+  "  title = {An Atomistic Study of the Correlation Between the Migration\n"
+  "    of Planar and Curved Grain Boundaries},\n"
+  "  journal = {Computational Materials Science},\n"
+  "  year =    2016,\n"
+  "  volume =  117,\n"
+  "  pages =   {397--405}\n"
   "}\n\n";
 
 /* ---------------------------------------------------------------------- */
@@ -201,7 +202,7 @@ int FixOrientBCC::setmask()
 void FixOrientBCC::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -224,9 +225,9 @@ void FixOrientBCC::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/ORIENT/fix_orient_eco.cpp b/src/ORIENT/fix_orient_eco.cpp
index 7c8ff1f6aa..b34ce8e33a 100644
--- a/src/ORIENT/fix_orient_eco.cpp
+++ b/src/ORIENT/fix_orient_eco.cpp
@@ -38,10 +38,10 @@ using namespace FixConst;
 using namespace MathConst;
 
 static const char cite_fix_orient_eco[] =
-  "fix orient/eco command:\n\n"
+  "fix orient/eco command: doi:j.commatsci.2020.109774\n\n"
   "@Article{Schratt20,\n"
-  " author = {A. A. Schratt, V. Mohles},\n"
-  " title = {Efficient calculation of the ECO driving force for atomistic simulations of grain boundary motion},\n"
+  " author = {A. A. Schratt and V. Mohles},\n"
+  " title = {Efficient Calculation of the {ECO} Driving Force for Atomistic Simulations of Grain Boundary Motion},\n"
   " journal = {Computational Materials Science},\n"
   " volume = {182},\n"
   " year = {2020},\n"
@@ -176,7 +176,7 @@ void FixOrientECO::init() {
   MPI_Bcast(&inv_norm_fac, 1, MPI_DOUBLE, 0, world);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels - 1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels - 1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level, ilevel_respa);
   }
 
@@ -197,9 +197,9 @@ void FixOrientECO::setup(int vflag) {
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa, 0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/ORIENT/fix_orient_fcc.cpp b/src/ORIENT/fix_orient_fcc.cpp
index f64889d141..57a6e5ffd8 100644
--- a/src/ORIENT/fix_orient_fcc.cpp
+++ b/src/ORIENT/fix_orient_fcc.cpp
@@ -38,7 +38,7 @@ using namespace MathConst;
 #define BIG 1000000000
 
 static const char cite_fix_orient_fcc[] =
-  "fix orient/fcc command:\n\n"
+  "fix orient/fcc command: doi:10.1038/nmat1559\n\n"
   "@Article{Janssens06,\n"
   " author = {K. G. F. Janssens, D. Olmsted, E.A. Holm, S. M. Foiles, S. J. Plimpton, and P. M. Derlet},\n"
   " title = {Computing the Mobility of Grain Boundaries},\n"
@@ -199,7 +199,7 @@ int FixOrientFCC::setmask()
 void FixOrientFCC::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -222,9 +222,9 @@ void FixOrientFCC::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp
index fd6b47990a..20eeef3042 100644
--- a/src/PERI/atom_vec_peri.cpp
+++ b/src/PERI/atom_vec_peri.cpp
@@ -26,13 +26,14 @@
 using namespace LAMMPS_NS;
 
 static const char cite_peri_package[] =
-    "PERI package for Peridynamics:\n\n"
+    "PERI package for Peridynamics: doi:10.1016/j.cpc.2008.06.011\n\n"
     "@Article{Parks08,\n"
-    " author = {M. L. Parks, R. B. Lehoucq, S. J. Plimpton, S. A. Silling},\n"
-    " title = {Implementing peridynamics within a molecular dynamics code},\n"
-    " journal = {Comp.~Phys.~Comm.},\n"
+    " author = {M. L. Parks and R. B. Lehoucq and S. J. Plimpton and S. A. Silling},\n"
+    " title = {Implementing Peridynamics Within a Molecular Dynamics Code},\n"
+    " journal = {Comput.\\ Phys.\\ Commun.},\n"
     " year =    2008,\n"
     " volume =  179,\n"
+    " number =  11,\n"
     " pages =   {777--783}\n"
     "}\n\n";
 
diff --git a/src/PHONON/fix_phonon.cpp b/src/PHONON/fix_phonon.cpp
index 37361be26a..3b4f182a16 100644
--- a/src/PHONON/fix_phonon.cpp
+++ b/src/PHONON/fix_phonon.cpp
@@ -50,11 +50,11 @@ using namespace FixConst;
 enum{FORWARD=-1,BACKWARD=1};
 
 static const char cite_fix_phonon[] =
-  "fix phonon command:\n\n"
+  "fix phonon command: doi:10.1016/j.cpc.2011.04.019\n\n"
   "@Article{Kong11,\n"
   " author = {L. T. Kong},\n"
-  " title = {Phonon dispersion measured directly from molecular dynamics simulations},\n"
-  " journal = {Comp.~Phys.~Comm.},\n"
+  " title = {Phonon Dispersion Measured Directly from Molecular Dynamics Simulations},\n"
+  " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2011,\n"
   " volume =  182,\n"
   " pages =   {2201--2207}\n"
@@ -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/PLUGIN/plugin.cpp b/src/PLUGIN/plugin.cpp
index 6b11ac269f..1ca241d20a 100644
--- a/src/PLUGIN/plugin.cpp
+++ b/src/PLUGIN/plugin.cpp
@@ -369,7 +369,7 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp)
 
     // must delete all compute instances using this compute style
 
-    for (auto icompute : lmp->modify->get_compute_by_style(name))
+    for (auto &icompute : lmp->modify->get_compute_by_style(name))
       lmp->modify->delete_compute(icompute->id);
 
   } else if (pstyle == "fix") {
@@ -380,7 +380,7 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp)
 
     // must delete all fix instances using this fix style
 
-    for (auto ifix : lmp->modify->get_fix_by_style(name)) lmp->modify->delete_fix(ifix->id);
+    for (auto &ifix : lmp->modify->get_fix_by_style(name)) lmp->modify->delete_fix(ifix->id);
 
   } else if (pstyle == "region") {
 
@@ -388,7 +388,8 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp)
     auto found = region_map->find(name);
     if (found != region_map->end()) region_map->erase(name);
 
-    for (auto iregion : lmp->domain->get_region_by_style(name)) lmp->domain->delete_region(iregion);
+    for (auto &iregion : lmp->domain->get_region_by_style(name))
+      lmp->domain->delete_region(iregion);
 
   } else if (pstyle == "command") {
 
@@ -448,7 +449,7 @@ int plugin_get_num_plugins()
 int plugin_find(const char *style, const char *name)
 {
   int i = 0;
-  for (auto entry : pluginlist) {
+  for (const auto &entry : pluginlist) {
     if ((strcmp(style, entry.style) == 0) && (strcmp(name, entry.name) == 0)) return i;
     ++i;
   }
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index 20e0b7cc6b..312208f4d9 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -47,14 +47,15 @@ using namespace FixConst;
 #define EPSILON 1.0e-7
 
 static const char cite_fix_poems[] =
-    "fix poems command:\n\n"
+    "fix poems command: doi:10.1016/j.ijnonlinmec.2008.04.003\n\n"
     "@Article{Mukherjee08,\n"
-    " author = {R. M. Mukherjee, P. S. Crozier, S. J. Plimpton, K. S. Anderson},\n"
-    " title = {Substructured molecular dynamics using multibody dynamics algorithms},\n"
-    " journal = {Intl.~J.~Non-linear Mechanics},\n"
+    " author = {R. M. Mukherjee and P. S. Crozier and S. J. Plimpton and K. S. Anderson},\n"
+    " title = {Substructured Molecular Dynamics Using Multibody Dynamics Algorithms},\n"
+    " journal = {Intl.\\ J.\\ Non-Linear Mechanics},\n"
     " year =    2008,\n"
     " volume =  43,\n"
-    " pages =   {1045--1055}\n"
+    " number =  10,\n"
+    " pages =   {1040--1055}\n"
     "}\n\n";
 
 /* ----------------------------------------------------------------------
@@ -353,7 +354,7 @@ void FixPOEMS::init()
 
   if (earlyflag) {
     bool pflag = false;
-    for (auto ifix : modify->get_fix_list()) {
+    for (auto &ifix : modify->get_fix_list()) {
       if (utils::strmatch(ifix->style, "^poems")) pflag = true;
       if (pflag && (ifix->setmask() & POST_FORCE) && !ifix->rigid_flag)
         if (comm->me == 0)
@@ -364,7 +365,7 @@ void FixPOEMS::init()
 
   // error if npt,nph fix comes before rigid fix
   bool pflag = false;
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
     if (!pflag && utils::strmatch(ifix->style, "np[th]"))
       error->all(FLERR, "POEMS fix must come before NPT/NPH fix");
     if (utils::strmatch(ifix->style, "^poems")) pflag = true;
diff --git a/src/PTM/compute_ptm_atom.cpp b/src/PTM/compute_ptm_atom.cpp
index 10341d3cd0..676144eb42 100644
--- a/src/PTM/compute_ptm_atom.cpp
+++ b/src/PTM/compute_ptm_atom.cpp
@@ -47,13 +47,13 @@ under
 using namespace LAMMPS_NS;
 
 static const char cite_user_ptm_package[] =
-    "PTM package:\n\n"
+    "PTM package: doi:10.1088/0965-0393/24/5/055007\n\n"
     "@Article{larsen2016ptm,\n"
-    " author={Larsen, Peter Mahler and Schmidt, S{\\o}ren and Schi{\\o}tz, "
-    "Jakob},\n"
-    " title={Robust structural identification via polyhedral template "
-    "matching},\n"
-    " journal={Modelling~Simul.~Mater.~Sci.~Eng.},\n"
+    " author={Larsen, Peter Mahler and Schmidt, S{\\o}ren and\n"
+    "    Schi{\\o}tz, Jakob},\n"
+    " title={Robust Structural Identification via Polyhedral Template\n"
+    "    Matching},\n"
+    " journal={Model.\\ Simulat.\\ Mater.\\ Sci.\\ Eng.},\n"
     " year={2016},\n"
     " number={5},\n"
     " volume={24},\n"
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index b586ecb9d9..aec84947a1 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -308,7 +308,7 @@ void FixQEq::init()
     error->warning(FLERR,"Fix efield is ignored during charge equilibration");
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // compute net charge and print warning if too large
 
diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp
index d4dc68ace2..429fcc79d6 100644
--- a/src/QEQ/fix_qeq_fire.cpp
+++ b/src/QEQ/fix_qeq_fire.cpp
@@ -81,8 +81,8 @@ void FixQEqFire::init()
     if (comm->me == 0)
       error->warning(FLERR,"Fix qeq/fire tolerance may be too small for damped fires");
 
-  comb3 = dynamic_cast<PairComb3 *>( force->pair_match("^comb3",0));
-  if (!comb3) comb = dynamic_cast<PairComb *>( force->pair_match("^comb",0));
+  comb3 = dynamic_cast<PairComb3 *>(force->pair_match("^comb3",0));
+  if (!comb3) comb = dynamic_cast<PairComb *>(force->pair_match("^comb",0));
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/QTB/fix_qtb.cpp b/src/QTB/fix_qtb.cpp
index f9faf2475c..217e386953 100644
--- a/src/QTB/fix_qtb.cpp
+++ b/src/QTB/fix_qtb.cpp
@@ -218,7 +218,7 @@ void FixQTB::init()
 
   // respa
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ----------------------------------------------------------------------
@@ -229,9 +229,9 @@ void FixQTB::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 0405971bdd..a76d11630c 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -57,10 +57,10 @@ using namespace FixConst;
 using namespace MathConst;
 
 static const char cite_fix_bond_react[] =
-  "fix bond/react: reacter.org\n\n"
+  "fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012\n\n"
   "@Article{Gissinger17,\n"
-  " author = {J. R. Gissinger, B. D. Jensen, K. E. Wise},\n"
-  " title = {Modeling chemical reactions in classical molecular dynamics simulations},\n"
+  " author = {J. R. Gissinger and B. D. Jensen and K. E. Wise},\n"
+  " title = {Modeling Chemical Reactions in Classical Molecular Dynamics Simulations},\n"
   " journal = {Polymer},\n"
   " year =    2017,\n"
   " volume =  128,\n"
@@ -68,10 +68,11 @@ static const char cite_fix_bond_react[] =
   "}\n\n"
   "@Article{Gissinger20,\n"
   " author = {J. R. Gissinger, B. D. Jensen, K. E. Wise},\n"
-  " title = {REACTER: A Heuristic Method for Reactive Molecular Dynamics},\n"
+  " title = {{REACTER}: A Heuristic Method for Reactive Molecular Dynamics},\n"
   " journal = {Macromolecules},\n"
   " year =    2020,\n"
   " volume =  53,\n"
+  " number =  22,\n"
   " pages =   {9953--9961}\n"
   "}\n\n";
 
@@ -471,8 +472,8 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     open(files[i]);
     onemol = atom->molecules[unreacted_mol[i]];
     twomol = atom->molecules[reacted_mol[i]];
-    onemol->check_attributes(0);
-    twomol->check_attributes(0);
+    onemol->check_attributes();
+    twomol->check_attributes();
     get_molxspecials();
     read(i);
     fclose(fp);
@@ -793,7 +794,7 @@ void FixBondReact::init()
 {
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // check cutoff for iatomtype,jatomtype
   for (int i = 0; i < nreacts; i++) {
@@ -1725,7 +1726,7 @@ void FixBondReact::inner_crosscheck_loop()
   int num_choices = 0;
   for (int i = 0; i < nfirst_neighs; i++) {
     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
+      if (num_choices == 5) { // here failed because too many identical first neighbors. but really no limit if situation arises
         status = GUESSFAIL;
         return;
       }
@@ -2069,8 +2070,8 @@ 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;
   }
 }
 
diff --git a/src/REAXFF/compute_spec_atom.cpp b/src/REAXFF/compute_spec_atom.cpp
index 1df4ae559b..117ee0c862 100644
--- a/src/REAXFF/compute_spec_atom.cpp
+++ b/src/REAXFF/compute_spec_atom.cpp
@@ -40,7 +40,7 @@ ComputeSpecAtom::ComputeSpecAtom(LAMMPS *lmp, int narg, char **arg) :
   else size_peratom_cols = nvalues;
 
   // get reference to ReaxFF pair style
-  reaxff = dynamic_cast<PairReaxFF *>( force->pair_match("^reax..",0));
+  reaxff = dynamic_cast<PairReaxFF *>(force->pair_match("^reax..",0));
 
   pack_choice = new FnPtrPack[nvalues];
 
diff --git a/src/REAXFF/fix_acks2_reaxff.cpp b/src/REAXFF/fix_acks2_reaxff.cpp
index be71bc761f..9d1775c272 100644
--- a/src/REAXFF/fix_acks2_reaxff.cpp
+++ b/src/REAXFF/fix_acks2_reaxff.cpp
@@ -38,13 +38,14 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 
 static const char cite_fix_acks2_reax[] =
-  "fix acks2/reaxff command:\n\n"
+  "fix acks2/reaxff command: doi:10.1137/18M1224684\n\n"
   "@Article{O'Hearn2020,\n"
-  " author = {K. A. O'Hearn, A. Alperen, and H. M. Aktulga},\n"
+  " author = {K. A. {O'Hearn} and A. Alperen and H. M. Aktulga},\n"
   " title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms},\n"
-  " journal = {SIAM J. Sci. Comput.},\n"
+  " journal = {SIAM J.\\ Sci.\\ Comput.},\n"
   " year =    2020,\n"
   " volume =  42,\n"
+  " number =  1,\n"
   " pages =   {1--22}\n"
   "}\n\n";
 
diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp
index 48e93f682a..f0d58ae120 100644
--- a/src/REAXFF/fix_qeq_reaxff.cpp
+++ b/src/REAXFF/fix_qeq_reaxff.cpp
@@ -54,10 +54,10 @@ static constexpr double SMALL = 1.0e-14;
 static constexpr double QSUMSMALL = 0.00001;
 
 static const char cite_fix_qeq_reaxff[] =
-  "fix qeq/reaxff command:\n\n"
+  "fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005\n\n"
   "@Article{Aktulga12,\n"
-  " author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},\n"
-  " title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},\n"
+  " author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},\n"
+  " title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},\n"
   " journal = {Parallel Computing},\n"
   " year =    2012,\n"
   " volume =  38,\n"
@@ -141,7 +141,7 @@ FixQEqReaxFF::FixQEqReaxFF(LAMMPS *lmp, int narg, char **arg) :
   // perform initial allocation of atom-based arrays
   // register with Atom class
 
-  reaxff = dynamic_cast<PairReaxFF *>( force->pair_match("^reax..",0));
+  reaxff = dynamic_cast<PairReaxFF *>(force->pair_match("^reax..",0));
 
   s_hist = t_hist = nullptr;
   atom->add_callback(Atom::GROW);
@@ -395,7 +395,7 @@ void FixQEqReaxFF::init()
 
   efield = nullptr;
   auto fixes = modify->get_fix_by_style("^efield");
-  if (fixes.size() == 1) efield = dynamic_cast<FixEfield *>( fixes.front());
+  if (fixes.size() == 1) efield = dynamic_cast<FixEfield *>(fixes.front());
   else if (fixes.size() > 1)
     error->all(FLERR, "There may be only one fix efield instance used with fix {}", style);
 
@@ -423,7 +423,7 @@ void FixQEqReaxFF::init()
   init_taper();
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/REAXFF/fix_reaxff_bonds.cpp b/src/REAXFF/fix_reaxff_bonds.cpp
index 4b96cb21a1..3eba1e205d 100644
--- a/src/REAXFF/fix_reaxff_bonds.cpp
+++ b/src/REAXFF/fix_reaxff_bonds.cpp
@@ -101,7 +101,7 @@ void FixReaxFFBonds::setup(int /*vflag*/)
 
 void FixReaxFFBonds::init()
 {
-  reaxff = dynamic_cast<PairReaxFF *>( force->pair_match("^reax..",0));
+  reaxff = dynamic_cast<PairReaxFF *>(force->pair_match("^reax..",0));
   if (reaxff == nullptr) error->all(FLERR,"Cannot use fix reaxff/bonds without "
                                 "pair_style reaxff, reaxff/kk, or reaxff/omp");
 }
diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index e5298bdc4d..7307621a83 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -26,6 +26,7 @@
 #include "error.h"
 #include "fix_ave_atom.h"
 #include "force.h"
+#include "group.h"
 #include "memory.h"
 #include "modify.h"
 #include "neigh_list.h"
@@ -68,6 +69,7 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
   nevery = utils::inumeric(FLERR, arg[3], false, lmp);
   nrepeat = utils::inumeric(FLERR, arg[4], false, lmp);
   global_freq = nfreq = utils::inumeric(FLERR, arg[5], false, lmp);
+  if (nrepeat == 1) dynamic_group_allow = 1;
 
   comm_forward = 4;
 
@@ -187,42 +189,43 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
       iarg += ntypes + 1;
 
       // delete species
-    } else if (strcmp(arg[iarg],"delete") == 0) {
+    } else if (strcmp(arg[iarg], "delete") == 0) {
       delflag = 1;
-      filedel = new char[255];
-      strcpy(filedel,arg[iarg+1]);
+      delete[] filedel;
+      filedel = utils::strdup(arg[iarg + 1]);
       if (me == 0) {
         fdel = fopen(filedel, "w");
-        if (fdel == nullptr) error->one(FLERR,"Cannot open fix reaxff/species delete file");
+        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");
+      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]);
+        massmin = atof(arg[iarg + 3]);
+        massmax = atof(arg[iarg + 4]);
         iarg += 5;
-      } else if (strcmp(arg[iarg+2],"specieslist") == 0) {
+      } 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");
+        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];
+        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");
+          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");
+      } else
+        error->all(FLERR, "Illegal fix reaxff/species command");
 
       // position of molecules
     } else if (strcmp(arg[iarg], "position") == 0) {
@@ -281,6 +284,7 @@ FixReaxFFSpecies::~FixReaxFFSpecies()
   memory->destroy(MolName);
 
   delete[] filepos;
+  delete[] filedel;
 
   if (me == 0) {
     if (compressed)
@@ -288,6 +292,7 @@ FixReaxFFSpecies::~FixReaxFFSpecies()
     else
       fclose(fp);
     if (posflag && multipos_opened) fclose(pos);
+    if (fdel) fclose(fdel);
   }
 
   try {
@@ -391,9 +396,7 @@ void FixReaxFFSpecies::Output_ReaxFF_Bonds(bigint ntimestep, FILE * /*fp*/)
   Nmole = Nspec = 0;
 
   FindMolecule();
-
   SortMolecule(Nmole);
-
   FindSpecies(Nmole, Nspec);
 
   vector_nmole = Nmole;
@@ -518,16 +521,23 @@ void FixReaxFFSpecies::SortMolecule(int &Nmole)
     hi = MAX(hi, nint(clusterID[n]));
   }
   int flagall;
-  MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world);
-  if (flagall && me == 0)
-    error->warning(FLERR, "Atom with cluster ID = 0 included in fix reaxff/species group");
   MPI_Allreduce(&lo, &idlo, 1, MPI_INT, MPI_MIN, world);
   MPI_Allreduce(&hi, &idhi, 1, MPI_INT, MPI_MAX, world);
+  int nlen = idhi - idlo + 1;
+  if (nlen <= 0) {    // no atoms in group
+    Nmole = 0;
+    return;
+  }
   if (idlo == ntotal)
     if (me == 0)
-      error->warning(FLERR, "Atom with cluster ID = maxmol included in fix reaxff/species group");
+      error->warning(FLERR, "Atom with cluster ID = maxmol included in fix reaxff/species group {}",
+                     group->names[igroup]);
+
+  MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world);
+  if (flagall && me == 0)
+    error->warning(FLERR, "Atom with cluster ID = 0 included in fix reaxff/species group {}",
+                   group->names[igroup]);
 
-  int nlen = idhi - idlo + 1;
   memory->create(molmap, nlen, "reaxff/species:molmap");
   for (n = 0; n < nlen; n++) molmap[n] = 0;
 
@@ -620,13 +630,13 @@ void FixReaxFFSpecies::FindSpecies(int Nmole, int &Nspec)
           if (MolName[ntypes * k + l] != Name[l]) flag_spec = 1;
         if (flag_spec == 0) {
           NMol[k]++;
-          Mol2Spec[m-1] = 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;
+        Mol2Spec[m - 1] = Nspec;
         Nspec++;
       }
     }
@@ -819,12 +829,11 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec)
 
 void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
 {
-  int i, j, m, n, k, itype, cid;
+  int i, j, m, n, 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;
@@ -837,8 +846,10 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
   memory->create(Nameall, ntypes, "reaxff/species:Nameall");
 
   int ndelcomm;
-  if (masslimitflag) ndelcomm = Nspec;
-  else ndelcomm = ndelspec;
+  if (masslimitflag)
+    ndelcomm = Nspec;
+  else
+    ndelcomm = ndelspec;
 
   double *deletecount;
   memory->create(deletecount, ndelcomm, "reaxff/species:deletecount");
@@ -856,7 +867,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
       if (!(mask[i] & groupbit)) continue;
       cid = nint(clusterID[i]);
       if (cid == m) {
-        itype = atom->type[i]-1;
+        itype = atom->type[i] - 1;
         Name[itype]++;
         count++;
         marklist[nmarklist++] = i;
@@ -870,14 +881,16 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
     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);
+    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 (eletype)
+          species_str += eletype[j];
+        else
+          species_str += ele[j];
+        if (Name[j] != 1) species_str += fmt::format("{}", Name[j]);
       }
     }
 
@@ -888,7 +901,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
       if (totalmass > massmin && totalmass < massmax) {
         for (j = 0; j < nmarklist; j++) {
           mark[marklist[j]] = 1;
-          deletecount[Mol2Spec[m-1]] += 1.0 / (double) count;
+          deletecount[Mol2Spec[m - 1]] += 1.0 / (double) count;
         }
       }
     } else {
@@ -909,9 +922,9 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
   // delete atoms. loop in reverse order to avoid copying marked atoms
 
   ndel = ndelone = 0;
-  for (i = atom->nlocal-1; i >= 0; i--) {
+  for (i = atom->nlocal - 1; i >= 0; i--) {
     if (mark[i] == 1) {
-      avec->copy(atom->nlocal-1,i,1);
+      avec->copy(atom->nlocal - 1, i, 1);
       atom->nlocal--;
       ndelone++;
     }
@@ -921,8 +934,10 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
 
   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)
+    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) {
@@ -930,15 +945,17 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
       for (int m = 0; m < Nspec; m++) {
         if (deletecount[m] > 0) {
           if (printflag == 0) {
-            fprintf(fdel, "Timestep %lld", update->ntimestep);
+            fmt::print(fdel, "Timestep {}", update->ntimestep);
             printflag = 1;
           }
           fprintf(fdel, " %g ", deletecount[m]);
-          for (j = 0; j < ntypes; j ++) {
+          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 (eletype)
+                fprintf(fdel, "%s", eletype[j]);
+              else
+                fprintf(fdel, "%c", ele[j]);
               if (itemp != 1) fprintf(fdel, "%d", itemp);
             }
           }
@@ -954,10 +971,8 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
         if (deletecount[i]) writeflag = 1;
 
       if (writeflag) {
-        fprintf(fdel, "%lld", update->ntimestep);
-        for (i = 0; i < ndelspec; i++) {
-          fprintf(fdel, "\t%g", deletecount[i]);
-        }
+        fmt::print(fdel, "{}", update->ntimestep);
+        for (i = 0; i < ndelspec; i++) { fprintf(fdel, "\t%g", deletecount[i]); }
         fprintf(fdel, "\n");
         fflush(fdel);
       }
diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp
index e78edea9a9..f3ab23bf06 100644
--- a/src/REAXFF/pair_reaxff.cpp
+++ b/src/REAXFF/pair_reaxff.cpp
@@ -46,13 +46,14 @@ using namespace LAMMPS_NS;
 using namespace ReaxFF;
 
 static const char cite_pair_reax_c[] =
-  "pair reaxff command:\n\n"
+  "pair reaxff command: doi:10.1016/j.parco.2011.08.005\n\n"
   "@Article{Aktulga12,\n"
-  " author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},\n"
-  " title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},\n"
+  " author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},\n"
+  " title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},\n"
   " journal = {Parallel Computing},\n"
   " year =    2012,\n"
   " volume =  38,\n"
+  " number =  {4--5},\n"
   " pages =   {245--259}\n"
   "}\n\n";
 
@@ -373,7 +374,7 @@ void PairReaxFF::init_style()
                    "increased neighbor list skin.");
 
   if (fix_reaxff == nullptr)
-    fix_reaxff = dynamic_cast<FixReaxFF *>( modify->add_fix(fmt::format("{} all REAXFF",fix_id)));
+    fix_reaxff = dynamic_cast<FixReaxFF *>(modify->add_fix(fmt::format("{} all REAXFF",fix_id)));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -467,7 +468,7 @@ void PairReaxFF::compute(int eflag, int vflag)
 
   if (api->system->acks2_flag) {
     auto ifix = modify->get_fix_by_style("^acks2/reax").front();
-    api->workspace->s = (dynamic_cast<FixACKS2ReaxFF*>( ifix))->get_s();
+    api->workspace->s = (dynamic_cast<FixACKS2ReaxFF*>(ifix))->get_s();
   }
 
   // setup data structures
diff --git a/src/REPLICA/compute_event_displace.cpp b/src/REPLICA/compute_event_displace.cpp
index 6a8791de71..7d08955803 100644
--- a/src/REPLICA/compute_event_displace.cpp
+++ b/src/REPLICA/compute_event_displace.cpp
@@ -69,7 +69,7 @@ void ComputeEventDisplace::init()
     int ifix = modify->find_fix(id_event);
     if (ifix < 0) error->all(FLERR,
                              "Could not find compute event/displace fix ID");
-    fix_event = dynamic_cast<FixEvent*>( modify->fix[ifix]);
+    fix_event = dynamic_cast<FixEvent*>(modify->fix[ifix]);
 
     if (strcmp(fix_event->style,"EVENT/PRD") != 0 &&
         strcmp(fix_event->style,"EVENT/TAD") != 0 &&
diff --git a/src/REPLICA/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..7b402a1729 100644
--- a/src/REPLICA/hyper.cpp
+++ b/src/REPLICA/hyper.cpp
@@ -39,7 +39,7 @@ enum{NOHYPER,GLOBAL,LOCAL};
 
 /* ---------------------------------------------------------------------- */
 
-Hyper::Hyper(LAMMPS *lmp) : Command(lmp), dumplist(nullptr) {}
+Hyper::Hyper(LAMMPS *_lmp) : Command(_lmp) {}
 
 /* ----------------------------------------------------------------------
    perform hyperdynamics simulation
@@ -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]);
 
@@ -89,7 +86,7 @@ void Hyper::command(int narg, char **arg)
   } else {
     int ifix = modify->find_fix(id_fix);
     if (ifix < 0) error->all(FLERR,"Could not find fix ID for hyper");
-    fix_hyper = dynamic_cast<FixHyper *>( modify->fix[ifix]);
+    fix_hyper = dynamic_cast<FixHyper *>(modify->fix[ifix]);
     int dim;
     int *hyperflag = (int *) fix_hyper->extract("hyperflag",dim);
     if (hyperflag == nullptr || *hyperflag == 0)
@@ -101,7 +98,7 @@ void Hyper::command(int narg, char **arg)
 
   // create FixEventHyper class to store event and pre-quench states
 
-  fix_event = dynamic_cast<FixEventHyper *>( modify->add_fix("hyper_event all EVENT/HYPER"));
+  fix_event = dynamic_cast<FixEventHyper *>(modify->add_fix("hyper_event all EVENT/HYPER"));
 
   // create Finish for timing output
 
@@ -112,7 +109,7 @@ void Hyper::command(int narg, char **arg)
 
   int icompute = modify->find_compute(id_compute);
   if (icompute < 0) error->all(FLERR,"Could not find compute ID for hyper");
-  compute_event = dynamic_cast<ComputeEventDisplace *>( modify->compute[icompute]);
+  compute_event = dynamic_cast<ComputeEventDisplace *>(modify->compute[icompute]);
   compute_event->reset_extra_compute_fix("hyper_event");
 
   // reset reneighboring criteria since will perform minimizations
@@ -155,10 +152,10 @@ void Hyper::command(int narg, char **arg)
 
   // cannot use hyper with time-dependent fixes or regions
 
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->time_depend) error->all(FLERR,"Cannot use hyper with a time-dependent fix defined");
 
-  for (auto reg : domain->get_region_list())
+  for (auto &reg : domain->get_region_list())
     if (reg->dynamic_check())
       error->all(FLERR,"Cannot use hyper with a time-dependent region defined");
 
@@ -180,9 +177,7 @@ void Hyper::command(int narg, char **arg)
 
   fix_event->store_state_quench();
   quench(1);
-  if (dumpflag)
-    for (int idump = 0; idump < ndump; idump++)
-      output->dump[dumplist[idump]]->write();
+  if (dumpflag) for (auto &idump : dumplist) idump->write();
   fix_event->store_event();
   if (hyperenable) fix_hyper->build_bond_list(0);
   fix_event->restore_state_quench();
@@ -211,9 +206,7 @@ void Hyper::command(int narg, char **arg)
       nevent++;
       nevent_atoms += ecount;
 
-      if (dumpflag)
-        for (int idump = 0; idump < ndump; idump++)
-          output->dump[dumplist[idump]]->write();
+      if (dumpflag) for (auto &idump : dumplist) idump->write();
       fix_event->store_event();
       if (hyperenable) fix_hyper->build_bond_list(ecount);
 
@@ -348,7 +341,6 @@ void Hyper::command(int narg, char **arg)
 
   delete [] id_fix;
   delete [] id_compute;
-  memory->destroy(dumplist);
   delete finish;
   modify->delete_fix("hyper_event");
 
@@ -447,8 +439,6 @@ void Hyper::options(int narg, char **arg)
   maxiter = 40;
   maxeval = 50;
   dumpflag = 0;
-  ndump = 0;
-  dumplist = nullptr;
   rebond = 0;
 
   int iarg = 0;
@@ -465,11 +455,9 @@ void Hyper::options(int narg, char **arg)
     } else if (strcmp(arg[iarg],"dump") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command");
       dumpflag = 1;
-      int idump = output->find_dump(arg[iarg+1]);
-      if (idump < 0)
-        error->all(FLERR,"Dump ID in hyper command does not exist");
-      memory->grow(dumplist,ndump+1,"hyper:dumplist");
-      dumplist[ndump++] = idump;
+      auto idump = output->get_dump_by_id(arg[iarg+1]);
+      if (!idump) error->all(FLERR,"Dump ID {} in hyper command does not exist", arg[iarg+1]);
+      dumplist.emplace_back(idump);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"rebond") == 0) {
diff --git a/src/REPLICA/hyper.h b/src/REPLICA/hyper.h
index 1ea7fa0327..28229d819e 100644
--- a/src/REPLICA/hyper.h
+++ b/src/REPLICA/hyper.h
@@ -35,8 +35,8 @@ class Hyper : public Command {
   int t_event;
   double etol, ftol;
   int maxiter, maxeval;
-  int stepmode, dumpflag, ndump, rebond;
-  int *dumplist;
+  int stepmode, dumpflag, rebond;
+  std::vector<class Dump *> dumplist;
 
   int neigh_every, neigh_delay, neigh_dist_check;
   int quench_reneighbor;
diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp
index a811dabfd5..e80668a687 100644
--- a/src/REPLICA/neb.cpp
+++ b/src/REPLICA/neb.cpp
@@ -178,7 +178,7 @@ void NEB::run()
   if (fixes.size() != 1)
     error->all(FLERR,"NEB requires use of exactly one fix neb instance");
 
-  fneb = dynamic_cast<FixNEB *>( fixes[0]);
+  fneb = dynamic_cast<FixNEB *>(fixes[0]);
   if (verbose) numall =7;
   else  numall = 4;
   memory->create(all,nreplica,numall,"neb:all");
diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp
index 79d09080ec..e09807e565 100644
--- a/src/REPLICA/prd.cpp
+++ b/src/REPLICA/prd.cpp
@@ -167,7 +167,7 @@ void PRD::command(int narg, char **arg)
 
   // create FixEventPRD class to store event and pre-quench states
 
-  fix_event = dynamic_cast<FixEventPRD *>( modify->add_fix("prd_event all EVENT/PRD"));
+  fix_event = dynamic_cast<FixEventPRD *>(modify->add_fix("prd_event all EVENT/PRD"));
 
   // create Finish for timing output
 
@@ -229,10 +229,10 @@ void PRD::command(int narg, char **arg)
 
   // cannot use PRD with time-dependent fixes or regions
 
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->time_depend) error->all(FLERR,"Cannot use PRD with a time-dependent fix defined");
 
-  for (auto reg : domain->get_region_list())
+  for (auto &reg : domain->get_region_list())
     if (reg->dynamic_check())
       error->all(FLERR,"Cannot use PRD with a time-dependent region defined");
 
diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp
index 91ea2a0a29..ceda4fb592 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 {
@@ -844,7 +844,7 @@ void TAD::add_event()
 
   int ievent = n_event_list++;
   fix_event_list[ievent]
-    = dynamic_cast<FixEventTAD *>( modify->add_fix(fmt::format("tad_event_{} all EVENT/TAD", ievent)));
+    = dynamic_cast<FixEventTAD *>(modify->add_fix(fmt::format("tad_event_{} all EVENT/TAD", ievent)));
 
   // store quenched state for new event
 
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/RIGID/compute_erotate_rigid.cpp b/src/RIGID/compute_erotate_rigid.cpp
index 6e51e4853f..0d0ad038b1 100644
--- a/src/RIGID/compute_erotate_rigid.cpp
+++ b/src/RIGID/compute_erotate_rigid.cpp
@@ -66,8 +66,8 @@ double ComputeERotateRigid::compute_scalar()
 
   if (strncmp(modify->fix[irfix]->style,"rigid",5) == 0) {
     if (strstr(modify->fix[irfix]->style,"/small")) {
-      scalar = (dynamic_cast<FixRigidSmall *>( modify->fix[irfix]))->extract_erotational();
-    } else scalar = (dynamic_cast<FixRigid *>( modify->fix[irfix]))->extract_erotational();
+      scalar = (dynamic_cast<FixRigidSmall *>(modify->fix[irfix]))->extract_erotational();
+    } else scalar = (dynamic_cast<FixRigid *>(modify->fix[irfix]))->extract_erotational();
   }
   scalar *= force->mvv2e;
   return scalar;
diff --git a/src/RIGID/compute_ke_rigid.cpp b/src/RIGID/compute_ke_rigid.cpp
index 1b858dea15..b0342ec1f9 100644
--- a/src/RIGID/compute_ke_rigid.cpp
+++ b/src/RIGID/compute_ke_rigid.cpp
@@ -65,8 +65,8 @@ double ComputeKERigid::compute_scalar()
 
   if (strncmp(modify->fix[irfix]->style,"rigid",5) == 0) {
     if (strstr(modify->fix[irfix]->style,"/small")) {
-      scalar = (dynamic_cast<FixRigidSmall *>( modify->fix[irfix]))->extract_ke();
-    } else scalar = (dynamic_cast<FixRigid *>( modify->fix[irfix]))->extract_ke();
+      scalar = (dynamic_cast<FixRigidSmall *>(modify->fix[irfix]))->extract_ke();
+    } else scalar = (dynamic_cast<FixRigid *>(modify->fix[irfix]))->extract_ke();
   }
   scalar *= force->mvv2e;
   return scalar;
diff --git a/src/RIGID/compute_rigid_local.cpp b/src/RIGID/compute_rigid_local.cpp
index 21b232fdfe..4254acc025 100644
--- a/src/RIGID/compute_rigid_local.cpp
+++ b/src/RIGID/compute_rigid_local.cpp
@@ -111,7 +111,7 @@ void ComputeRigidLocal::init()
   int ifix = modify->find_fix(idrigid);
   if (ifix < 0)
     error->all(FLERR,"FixRigidSmall ID for compute rigid/local does not exist");
-  fixrigid = dynamic_cast<FixRigidSmall *>( modify->fix[ifix]);
+  fixrigid = dynamic_cast<FixRigidSmall *>(modify->fix[ifix]);
 
   int flag = 0;
   if (strstr(fixrigid->style,"rigid/") == nullptr) flag = 1;
diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp
index 6bbd1b7424..fd52de7d84 100644
--- a/src/RIGID/fix_ehex.cpp
+++ b/src/RIGID/fix_ehex.cpp
@@ -574,7 +574,7 @@ void FixEHEX::com_properties(double *vr, double *sfr, double *sfvr, double *K, d
     mi = (rmass) ? rmass[0] : mass[type[0]];
   else
     mi = 1.0;
-  if ((*mr / mi) < 1.e-14)  error->all(FLERR, "Fix ehex error mass of region is close to zero");
+  if ((*mr / mi) < 1.e-14) error->all(FLERR, "Fix ehex error mass of region is close to zero");
 
   // total kinetic energy of region
 
diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp
index afe08415c3..1d6336712b 100644
--- a/src/RIGID/fix_rattle.cpp
+++ b/src/RIGID/fix_rattle.cpp
@@ -81,7 +81,7 @@ FixRattle::~FixRattle()
 {
   memory->destroy(vp);
 
-  if (RATTLE_DEBUG) {
+#if RATTLE_DEBUG
 
     // communicate maximum distance error
 
@@ -91,13 +91,11 @@ FixRattle::~FixRattle()
     MPI_Reduce(&derr_max, &global_derr_max, 1 , MPI_DOUBLE, MPI_MAX, 0, world);
     MPI_Reduce(&verr_max, &global_verr_max, 1 , MPI_DOUBLE, MPI_MAX, 0, world);
 
-    MPI_Comm_rank (world, &npid); // Find out process rank
-
-    if (npid == 0 && screen) {
+    if (comm->me == 0 && screen) {
       fprintf(screen, "RATTLE: Maximum overall relative position error ( (r_ij-d_ij)/d_ij ): %.10g\n", global_derr_max);
       fprintf(screen, "RATTLE: Maximum overall absolute velocity error (r_ij * v_ij): %.10g\n", global_verr_max);
     }
-  }
+#endif
 }
 
 /* ---------------------------------------------------------------------- */
@@ -110,7 +108,10 @@ int FixRattle::setmask()
   mask |= POST_FORCE_RESPA;
   mask |= FINAL_INTEGRATE;
   mask |= FINAL_INTEGRATE_RESPA;
-  if (RATTLE_DEBUG) mask |= END_OF_STEP;
+  mask |= MIN_POST_FORCE;
+#if RATTLE_DEBUG
+  mask |= END_OF_STEP;
+#endif
   return mask;
 }
 
@@ -156,7 +157,7 @@ void FixRattle::post_force(int vflag)
 
   // communicate the unconstrained velocities
 
-  if (nprocs > 1) {
+  if (comm->nprocs > 1) {
     comm_mode = VP;
     comm->forward_comm(this);
   }
@@ -188,7 +189,7 @@ void FixRattle::post_force_respa(int vflag, int ilevel, int /*iloop*/)
 
   // communicate the unconstrained velocities
 
-  if (nprocs > 1) {
+  if (comm->nprocs > 1) {
     comm_mode = VP;
     comm->forward_comm(this);
   }
@@ -718,7 +719,7 @@ void FixRattle::unpack_forward_comm(int n, int first, double *buf)
 
 void FixRattle::shake_end_of_step(int vflag) {
 
-  if (nprocs > 1) {
+  if (comm->nprocs > 1) {
     comm_mode = V;
     comm->forward_comm(this);
   }
@@ -738,7 +739,6 @@ void FixRattle::correct_coordinates(int vflag) {
   FixShake::correct_coordinates(vflag);
 }
 
-
 /* ----------------------------------------------------------------------
    Remove the velocity component along any bond.
 ------------------------------------------------------------------------- */
@@ -759,7 +759,7 @@ void FixRattle::correct_velocities() {
 
   // communicate the unconstrained velocities
 
-  if (nprocs > 1) {
+  if (comm->nprocs > 1) {
     comm_mode = VP;
     comm->forward_comm(this);
   }
@@ -769,14 +769,13 @@ void FixRattle::correct_velocities() {
   int m;
   for (int i = 0; i < nlist; i++) {
     m = list[i];
-    if      (shake_flag[m] == 2)        vrattle2(m);
-    else if (shake_flag[m] == 3)        vrattle3(m);
-    else if (shake_flag[m] == 4)        vrattle4(m);
-    else                                vrattle3angle(m);
+    if      (shake_flag[m] == 2)  vrattle2(m);
+    else if (shake_flag[m] == 3)  vrattle3(m);
+    else if (shake_flag[m] == 4)  vrattle4(m);
+    else                          vrattle3angle(m);
   }
 }
 
-
 /* ----------------------------------------------------------------------
    DEBUGGING methods
    The functions below allow you to check whether the
@@ -788,16 +787,16 @@ void FixRattle::correct_velocities() {
 
 void FixRattle::end_of_step()
 {
-  if (nprocs > 1) {
-       comm_mode = V;
-       comm->forward_comm(this);
+  if (comm->nprocs > 1) {
+    comm_mode = V;
+    comm->forward_comm(this);
   }
-  if (!check_constraints(v, RATTLE_TEST_POS, RATTLE_TEST_VEL) && RATTLE_RAISE_ERROR) {
+#if RATTLE_RAISE_ERROR
+  if (!check_constraints(v, RATTLE_TEST_POS, RATTLE_TEST_VEL))
     error->one(FLERR, "Rattle failed ");
-  }
+#endif
 }
 
-
 /* ---------------------------------------------------------------------- */
 
 bool FixRattle::check_constraints(double **v, bool checkr, bool checkv)
@@ -807,12 +806,11 @@ bool FixRattle::check_constraints(double **v, bool checkr, bool checkv)
   int i=0;
   while (i < nlist && ret) {
     m = list[i];
-    if      (shake_flag[m] == 2)     ret =   check2(v,m,checkr,checkv);
-    else if (shake_flag[m] == 3)     ret =   check3(v,m,checkr,checkv);
-    else if (shake_flag[m] == 4)     ret =   check4(v,m,checkr,checkv);
-    else                             ret =   check3angle(v,m,checkr,checkv);
+    if      (shake_flag[m] == 2)     ret = check2(v,m,checkr,checkv);
+    else if (shake_flag[m] == 3)     ret = check3(v,m,checkr,checkv);
+    else if (shake_flag[m] == 4)     ret = check4(v,m,checkr,checkv);
+    else                             ret = check3angle(v,m,checkr,checkv);
     i++;
-    if (!RATTLE_RAISE_ERROR)         ret = true;
   }
   return ret;
 }
@@ -834,14 +832,10 @@ bool FixRattle::check2(double **v, int m, bool checkr, bool checkv)
   MathExtra::sub3(v[i1],v[i0],v01);
 
   stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol));
-  if (!stat)
-     error->one(FLERR,"Coordinate constraints are not satisfied "
-                "up to desired tolerance ");
+  if (!stat) error->one(FLERR,"Coordinate constraints are not satisfied up to desired tolerance ");
 
   stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol));
-  if (!stat)
-     error->one(FLERR,"Velocity constraints are not satisfied "
-                "up to desired tolerance ");
+  if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance ");
   return stat;
 }
 
@@ -871,15 +865,11 @@ bool FixRattle::check3(double **v, int m, bool checkr, bool checkv)
 
   stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol ||
                       fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol));
-  if (!stat)
-     error->one(FLERR,"Coordinate constraints are not satisfied "
-                "up to desired tolerance ");
+  if (!stat) error->one(FLERR,"Coordinate constraints are not satisfied up to desired tolerance ");
 
   stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol ||
                       fabs(MathExtra::dot3(r02,v02)) > tol));
-  if (!stat)
-     error->one(FLERR,"Velocity constraints are not satisfied "
-                "up to desired tolerance ");
+  if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance ");
   return stat;
 }
 
@@ -914,16 +904,12 @@ bool FixRattle::check4(double **v, int m, bool checkr, bool checkv)
   stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol ||
                       fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol ||
                       fabs(sqrt(MathExtra::dot3(r03,r03))-bond3) > tol));
-  if (!stat)
-     error->one(FLERR,"Coordinate constraints are not satisfied "
-                "up to desired tolerance ");
+  if (!stat) error->one(FLERR,"Coordinate constraints are not satisfied up to desired tolerance ");
 
   stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol ||
                       fabs(MathExtra::dot3(r02,v02)) > tol ||
                       fabs(MathExtra::dot3(r03,v03)) > tol));
-  if (!stat)
-     error->one(FLERR,"Velocity constraints are not satisfied "
-                "up to desired tolerance ");
+  if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance ");
   return stat;
 }
 
@@ -954,25 +940,19 @@ bool FixRattle::check3angle(double **v, int m, bool checkr, bool checkv)
   MathExtra::sub3(v[i2],v[i0],v02);
   MathExtra::sub3(v[i2],v[i1],v12);
 
-
-
   double db1 = fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1);
   double db2 = fabs(sqrt(MathExtra::dot3(r02,r02))-bond2);
   double db12 = fabs(sqrt(MathExtra::dot3(r12,r12))-bond12);
 
-
-  stat = !(checkr && (db1 > tol ||
-                      db2 > tol ||
-                      db12 > tol));
+  stat = !(checkr && (db1 > tol || db2 > tol || db12 > tol));
 
   if (derr_max < db1/bond1)    derr_max = db1/bond1;
   if (derr_max < db2/bond2)    derr_max = db2/bond2;
   if (derr_max < db12/bond12)  derr_max = db12/bond12;
 
-
-  if (!stat && RATTLE_RAISE_ERROR)
-     error->one(FLERR,"Coordinate constraints are not satisfied "
-                "up to desired tolerance ");
+#if RATTLE_RAISE_ERROR
+  if (!stat) error->one(FLERR,"Coordinate constraints are not satisfied up to desired tolerance ");
+#endif
 
   double dv1 = fabs(MathExtra::dot3(r01,v01));
   double dv2 = fabs(MathExtra::dot3(r02,v02));
@@ -982,16 +962,10 @@ bool FixRattle::check3angle(double **v, int m, bool checkr, bool checkv)
   if (verr_max < dv2)    verr_max = dv2;
   if (verr_max < dv12)   verr_max = dv12;
 
+  stat = !(checkv && (dv1 > tol || dv2 > tol || dv12> tol));
 
-  stat = !(checkv && (dv1 > tol ||
-                      dv2 > tol ||
-                      dv12> tol));
-
-
-  if (!stat && RATTLE_RAISE_ERROR)
-     error->one(FLERR,"Velocity constraints are not satisfied "
-                "up to desired tolerance!");
-
-
+#if RATTLE_RAISE_ERROR
+  if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance!");
+#endif
   return stat;
 }
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index f21d46d576..f0bcf630b7 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -676,21 +676,21 @@ void FixRigid::init()
 
   // atom style pointers to particles that store extra info
 
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
 
   // warn if more than one rigid fix
   // if earlyflag, warn if any post-force fixes come after a rigid fix
 
   int count = 0;
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->rigid_flag) count++;
   if (count > 1 && me == 0) error->warning(FLERR,"More than one fix rigid");
 
   if (earlyflag) {
     bool rflag = false;
-    for (auto ifix : modify->get_fix_list()) {
+    for (auto &ifix : modify->get_fix_list()) {
       if (ifix->rigid_flag) rflag = true;
       if ((comm->me == 0) && rflag && (ifix->setmask() & POST_FORCE) && !ifix->rigid_flag)
         error->warning(FLERR,"Fix {} with ID {} alters forces after fix rigid",
@@ -713,7 +713,7 @@ void FixRigid::init()
   //  error if a fix changing the box comes before rigid fix
 
   bool boxflag = false;
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
     if (boxflag && utils::strmatch(ifix->style,"^rigid"))
         error->all(FLERR,"Rigid fixes must come before any box changing fix");
     if (ifix->box_change) boxflag = true;
@@ -737,7 +737,7 @@ void FixRigid::init()
   dtq = 0.5 * update->dt;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 
   // setup rigid bodies, using current atom info. if reinitflag is not set,
   // do the initialization only once, b/c properties may not be re-computable
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index 622a2f86b0..61491688e9 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -270,7 +270,7 @@ void FixRigidNH::init()
 
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]))
           error->all(FLERR,"Cannot use fix rigid npt/nph and fix deform on "
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index bd8db90827..ba4de80d15 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -268,7 +268,7 @@ void FixRigidNHSmall::init()
 
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]))
           error->all(FLERR,"Cannot use fix rigid npt/nph and fix deform on "
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index ec3e58d5f5..d39102f5dc 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -432,9 +432,9 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
 
   // atom style pointers to particles that store extra info
 
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
 
   // compute per body forces and torques inside final_integrate() by default
 
@@ -529,13 +529,13 @@ void FixRigidSmall::init()
   // if earlyflag, warn if any post-force fixes come after a rigid fix
 
   int count = 0;
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->rigid_flag) count++;
   if (count > 1 && me == 0) error->warning(FLERR,"More than one fix rigid");
 
   if (earlyflag) {
     bool rflag = false;
-    for (auto ifix : modify->get_fix_list()) {
+    for (auto &ifix : modify->get_fix_list()) {
       if (ifix->rigid_flag) rflag = true;
       if ((comm->me == 0) && rflag && (ifix->setmask() & POST_FORCE) && !ifix->rigid_flag)
         error->warning(FLERR,"Fix {} with ID {} alters forces after fix rigid/small",
@@ -558,7 +558,7 @@ void FixRigidSmall::init()
   // error if a fix changing the box comes before rigid fix
 
   bool boxflag = false;
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
     if (boxflag && utils::strmatch(ifix->style,"^rigid"))
         error->all(FLERR,"Rigid fixes must come before any box changing fix");
     if (ifix->box_change) boxflag = true;
@@ -582,7 +582,7 @@ void FixRigidSmall::init()
   dtq = 0.5 * update->dt;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index d74f72fb69..82f35eab59 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -41,8 +41,8 @@ using namespace MathConst;
 
 #define RVOUS 1   // 0 for irregular, 1 for all2all
 
-#define BIG 1.0e20
-#define MASSDELTA 0.1
+static constexpr double BIG = 1.0e20;
+static constexpr double MASSDELTA = 0.1;
 
 /* ---------------------------------------------------------------------- */
 
@@ -52,26 +52,31 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   loop_respa(nullptr), step_respa(nullptr), x(nullptr), v(nullptr), f(nullptr), ftmp(nullptr),
   vtmp(nullptr), mass(nullptr), rmass(nullptr), type(nullptr), shake_flag(nullptr),
   shake_atom(nullptr), shake_type(nullptr), xshake(nullptr), nshake(nullptr), list(nullptr),
-  b_count(nullptr), b_count_all(nullptr), b_atom(nullptr), b_atom_all(nullptr), b_ave(nullptr), b_max(nullptr),
-  b_min(nullptr), b_ave_all(nullptr), b_max_all(nullptr), b_min_all(nullptr), a_count(nullptr),
+  b_count(nullptr), b_count_all(nullptr), b_ave(nullptr), b_max(nullptr), b_min(nullptr),
+  b_ave_all(nullptr), b_max_all(nullptr), b_min_all(nullptr), a_count(nullptr),
   a_count_all(nullptr), a_ave(nullptr), a_max(nullptr), a_min(nullptr), a_ave_all(nullptr),
   a_max_all(nullptr), a_min_all(nullptr), atommols(nullptr), onemols(nullptr)
 {
-  MPI_Comm_rank(world,&me);
-  MPI_Comm_size(world,&nprocs);
-
+  energy_global_flag = energy_peratom_flag = 1;
   virial_global_flag = virial_peratom_flag = 1;
-  thermo_virial = 1;
+  thermo_energy = thermo_virial = 1;
   create_attribute = 1;
   dof_flag = 1;
+  scalar_flag = 1;
   stores_ids = 1;
   centroidstressflag = CENTROID_AVAIL;
+  next_output = -1;
+
+  // to avoid uninitialized access
+  vflag_post_force = 0;
+  eflag_pre_reverse = 0;
+  ebond = 0.0;
 
   // error check
 
   molecular = atom->molecular;
   if (molecular == Atom::ATOMIC)
-    error->all(FLERR,"Cannot use fix shake with non-molecular system");
+    error->all(FLERR,"Cannot use fix {} with non-molecular system", style);
 
   // perform initial allocation of atom-based arrays
   // register with Atom class
@@ -92,8 +97,9 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   comm_forward = 3;
 
   // parse SHAKE args
+  auto mystyle = fmt::format("fix {}",style);
 
-  if (narg < 8) error->all(FLERR,"Illegal fix shake command");
+  if (narg < 8) utils::missing_cmd_args(FLERR,mystyle, error);
 
   tolerance = utils::numeric(FLERR,arg[3],false,lmp);
   max_iter = utils::inumeric(FLERR,arg[4],false,lmp);
@@ -133,49 +139,55 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
     else if (mode == 'b') {
       int i = utils::inumeric(FLERR,arg[next],false,lmp);
       if (i < 1 || i > atom->nbondtypes)
-        error->all(FLERR,"Invalid bond type index for fix shake");
+        error->all(FLERR,"Invalid bond type index for {}", mystyle);
       bond_flag[i] = 1;
 
     } else if (mode == 'a') {
       int i = utils::inumeric(FLERR,arg[next],false,lmp);
       if (i < 1 || i > atom->nangletypes)
-        error->all(FLERR,"Invalid angle type index for fix shake");
+        error->all(FLERR,"Invalid angle type index for {}", mystyle);
       angle_flag[i] = 1;
 
     } else if (mode == 't') {
       int i = utils::inumeric(FLERR,arg[next],false,lmp);
       if (i < 1 || i > atom->ntypes)
-        error->all(FLERR,"Invalid atom type index for fix shake");
+        error->all(FLERR,"Invalid atom type index for {}", mystyle);
       type_flag[i] = 1;
 
     } else if (mode == 'm') {
       double massone = utils::numeric(FLERR,arg[next],false,lmp);
-      if (massone == 0.0) error->all(FLERR,"Invalid atom mass for fix shake");
+      if (massone == 0.0) error->all(FLERR,"Invalid atom mass for {}", mystyle);
       if (nmass == atom->ntypes)
-        error->all(FLERR,"Too many masses for fix shake");
+        error->all(FLERR,"Too many masses for {}", mystyle);
       mass_list[nmass++] = massone;
 
-    } else error->all(FLERR,"Illegal fix shake command");
+    } else error->all(FLERR,"Unknown {} command option: {}", mystyle, arg[next]);
     next++;
   }
 
   // parse optional args
 
   onemols = nullptr;
+  kbond = 1.0e6*force->boltz;
 
   int iarg = next;
   while (iarg < narg) {
-    if (strcmp(arg[next],"mol") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix shake command");
+    if (strcmp(arg[iarg],"mol") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR,mystyle+" mol",error);
       int imol = atom->find_molecule(arg[iarg+1]);
       if (imol == -1)
-        error->all(FLERR,"Molecule template ID for fix shake does not exist");
-      if (atom->molecules[imol]->nset > 1 && comm->me == 0)
-        error->warning(FLERR,"Molecule template for fix shake has multiple molecules");
+        error->all(FLERR,"Molecule template ID {} for {} does not exist", mystyle, arg[iarg+1]);
+      if ((atom->molecules[imol]->nset > 1) && (comm->me == 0))
+        error->warning(FLERR,"Molecule template for {} has multiple molecules", mystyle);
       onemols = &atom->molecules[imol];
       nmol = onemols[0]->nset;
       iarg += 2;
-    } else error->all(FLERR,"Illegal fix shake command");
+    } else if (strcmp(arg[iarg],"kbond") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR,mystyle+" kbond",error);
+      kbond = utils::numeric(FLERR, arg[iarg+1], false, lmp);
+      if (kbond < 0) error->all(FLERR,"Illegal {} kbond value {}. Must be >= 0.0", mystyle, kbond);
+      iarg += 2;
+    } else error->all(FLERR,"Unknown {} command option: {}", mystyle, arg[iarg]);
   }
 
   // error check for Molecule template
@@ -183,7 +195,7 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
   if (onemols) {
     for (int i = 0; i < nmol; i++)
       if (onemols[i]->shakeflag == 0)
-        error->all(FLERR,"Fix shake molecule template must have shake info");
+        error->all(FLERR,"Fix {} molecule template must have shake info", style);
   }
 
   // allocate bond and angle distance arrays, indexed from 1 to n
@@ -197,8 +209,6 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
     int nb = atom->nbondtypes + 1;
     b_count = new int[nb];
     b_count_all = new int[nb];
-    b_atom = new int[nb];
-    b_atom_all = new int[nb];
     b_ave = new double[nb];
     b_ave_all = new double[nb];
     b_max = new double[nb];
@@ -291,8 +301,6 @@ FixShake::~FixShake()
   if (output_every) {
     delete[] b_count;
     delete[] b_count_all;
-    delete[] b_atom;
-    delete[] b_atom_all;
     delete[] b_ave;
     delete[] b_ave_all;
     delete[] b_max;
@@ -321,6 +329,9 @@ int FixShake::setmask()
   mask |= PRE_NEIGHBOR;
   mask |= POST_FORCE;
   mask |= POST_FORCE_RESPA;
+  mask |= MIN_PRE_REVERSE;
+  mask |= MIN_POST_FORCE;
+  mask |= POST_RUN;
   return mask;
 }
 
@@ -335,28 +346,24 @@ void FixShake::init()
   double rsq,angle;
 
   // error if more than one shake fix
+  auto pattern = fmt::format("^{}",style);
 
-  int count = 0;
-  for (i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"shake") == 0) count++;
-  if (count > 1) error->all(FLERR,"More than one fix shake");
+  if (modify->get_fix_by_style(pattern).size() > 1)
+    error->all(FLERR,"More than one fix {} instance",style);
 
   // cannot use with minimization since SHAKE turns off bonds
   // that should contribute to potential energy
 
-  if (update->whichflag == 2)
-    error->all(FLERR,"Fix shake cannot be used with minimization");
+  if ((comm->me == 0) && (update->whichflag == 2))
+    error->warning(FLERR,"Using fix {} with minimization.\n  Substituting constraints with "
+                   "harmonic restraint forces using kbond={:.4g}", style, kbond);
 
-  // error if npt,nph fix comes before shake fix
-
-  for (i = 0; i < modify->nfix; i++) {
-    if (strcmp(modify->fix[i]->style,"npt") == 0) break;
-    if (strcmp(modify->fix[i]->style,"nph") == 0) break;
-  }
-  if (i < modify->nfix) {
-    for (int j = i; j < modify->nfix; j++)
-      if (strcmp(modify->fix[j]->style,"shake") == 0)
-        error->all(FLERR,"Shake fix must come before NPT/NPH fix");
+  // error if a fix changing the box comes before shake fix
+  bool boxflag = false;
+  for (auto &ifix : modify->get_fix_list()) {
+   if (boxflag && utils::strmatch(ifix->style,pattern))
+     error->all(FLERR,"Fix {} must come before any box changing fix", style);
+    if (ifix->box_change) boxflag = true;
   }
 
   // if rRESPA, find associated fix that must exist
@@ -367,10 +374,10 @@ void FixShake::init()
   if (utils::strmatch(update->integrate_style,"^respa")) {
     if (update->whichflag > 0) {
       auto fixes = modify->get_fix_by_style("^RESPA");
-      if (fixes.size() > 0) fix_respa = dynamic_cast<FixRespa *>( fixes.front());
+      if (fixes.size() > 0) fix_respa = dynamic_cast<FixRespa *>(fixes.front());
       else error->all(FLERR,"Run style respa did not create fix RESPA");
     }
-    auto respa_style = dynamic_cast<Respa *>( update->integrate);
+    auto respa_style = dynamic_cast<Respa *>(update->integrate);
     nlevels_respa = respa_style->nlevels;
     loop_respa = respa_style->loop;
     step_respa = respa_style->step;
@@ -379,7 +386,7 @@ void FixShake::init()
   // set equilibrium bond distances
 
   if (force->bond == nullptr)
-    error->all(FLERR,"Bond potential must be defined for SHAKE");
+    error->all(FLERR,"Bond style must be defined for fix {}",style);
   for (i = 1; i <= atom->nbondtypes; i++)
     bond_distance[i] = force->bond->equilibrium_distance(i);
 
@@ -390,7 +397,7 @@ void FixShake::init()
   for (i = 1; i <= atom->nangletypes; i++) {
     if (angle_flag[i] == 0) continue;
     if (force->angle == nullptr)
-      error->all(FLERR,"Angle potential must be defined for SHAKE");
+      error->all(FLERR,"Angle style must be defined for fix {}",style);
 
     // scan all atoms for a SHAKE angle cluster
     // extract bond types for the 2 bonds in the cluster
@@ -417,7 +424,7 @@ void FixShake::init()
     // error check for any bond types that are not the same
 
     MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_MAX,world);
-    if (flag_all) error->all(FLERR,"Shake angles have different bond types");
+    if (flag_all) error->all(FLERR,"Fix {} angles have different bond types", style);
 
     // insure all procs have bond types
 
@@ -494,6 +501,23 @@ void FixShake::setup(int vflag)
   shake_end_of_step(vflag);
 }
 
+/* ----------------------------------------------------------------------
+   during minimization fix SHAKE adds strong bond forces
+------------------------------------------------------------------------- */
+
+void FixShake::min_setup(int vflag)
+{
+  pre_neighbor();
+  min_post_force(vflag);
+}
+
+/* --------------------------------------------------------------------- */
+
+void FixShake::setup_pre_reverse(int eflag, int vflag)
+{
+  min_pre_reverse(eflag,vflag);
+}
+
 /* ----------------------------------------------------------------------
    build list of SHAKE clusters to constrain
    if one or more atoms in cluster are on this proc,
@@ -502,6 +526,7 @@ void FixShake::setup(int vflag)
 
 void FixShake::pre_neighbor()
 {
+  ebond = 0.0;
   int atom1,atom2,atom3,atom4;
 
   // local copies of atom quantities
@@ -533,19 +558,17 @@ void FixShake::pre_neighbor()
         atom1 = atom->map(shake_atom[i][0]);
         atom2 = atom->map(shake_atom[i][1]);
         if (atom1 == -1 || atom2 == -1)
-          error->one(FLERR,"Shake atoms {} {} missing on proc "
-                                       "{} at step {}",shake_atom[i][0],
-                                       shake_atom[i][1],me,update->ntimestep);
+          error->one(FLERR,"Shake atoms {} {} missing on proc {} at step {}",shake_atom[i][0],
+                     shake_atom[i][1],comm->me,update->ntimestep);
         if (i <= atom1 && i <= atom2) list[nlist++] = i;
       } else if (shake_flag[i] % 2 == 1) {
         atom1 = atom->map(shake_atom[i][0]);
         atom2 = atom->map(shake_atom[i][1]);
         atom3 = atom->map(shake_atom[i][2]);
         if (atom1 == -1 || atom2 == -1 || atom3 == -1)
-          error->one(FLERR,"Shake atoms {} {} {} missing on proc "
-                                       "{} at step {}",shake_atom[i][0],
+          error->one(FLERR,"Shake atoms {} {} {} missing on proc {} at step {}",shake_atom[i][0],
                                        shake_atom[i][1],shake_atom[i][2],
-                                       me,update->ntimestep);
+                                       comm->me,update->ntimestep);
         if (i <= atom1 && i <= atom2 && i <= atom3) list[nlist++] = i;
       } else {
         atom1 = atom->map(shake_atom[i][0]);
@@ -553,10 +576,9 @@ void FixShake::pre_neighbor()
         atom3 = atom->map(shake_atom[i][2]);
         atom4 = atom->map(shake_atom[i][3]);
         if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1)
-          error->one(FLERR,"Shake atoms {} {} {} {} missing on "
-                                       "proc {} at step {}",shake_atom[i][0],
+          error->one(FLERR,"Shake atoms {} {} {} {} missing on proc {} at step {}",shake_atom[i][0],
                                        shake_atom[i][1],shake_atom[i][2],
-                                       shake_atom[i][3],me,update->ntimestep);
+                                       shake_atom[i][3],comm->me,update->ntimestep);
         if (i <= atom1 && i <= atom2 && i <= atom3 && i <= atom4)
           list[nlist++] = i;
       }
@@ -575,11 +597,13 @@ void FixShake::post_force(int vflag)
   // communicate results if necessary
 
   unconstrained_update();
-  if (nprocs > 1) comm->forward_comm(this);
+  if (comm->nprocs > 1) comm->forward_comm(this);
 
   // virial setup
 
-  v_init(vflag);
+  int eflag = eflag_pre_reverse;
+  ev_init(eflag, vflag);
+  ebond = 0.0;
 
   // loop over clusters to add constraint forces
 
@@ -619,7 +643,7 @@ void FixShake::post_force_respa(int vflag, int ilevel, int iloop)
   // communicate results if necessary
 
   unconstrained_update_respa(ilevel);
-  if (nprocs > 1) comm->forward_comm(this);
+  if (comm->nprocs > 1) comm->forward_comm(this);
 
   // virial setup only needed on last iteration of innermost level
   //   and if pressure is requested
@@ -644,6 +668,59 @@ void FixShake::post_force_respa(int vflag, int ilevel, int iloop)
   vflag_post_force = vflag;
 }
 
+/* ----------------------------------------------------------------------
+   store eflag so it can be used in min_post_force
+------------------------------------------------------------------------- */
+
+void FixShake::min_pre_reverse(int eflag, int /*vflag*/)
+{
+  eflag_pre_reverse = eflag;
+}
+
+/* ----------------------------------------------------------------------
+   substitute shake constraints with very strong bonds
+------------------------------------------------------------------------- */
+
+void FixShake::min_post_force(int vflag)
+{
+  if (output_every) {
+    bigint ntimestep = update->ntimestep;
+    if (next_output == ntimestep) stats();
+
+    next_output = ntimestep + output_every;
+    if (ntimestep % output_every != 0)
+      next_output = (ntimestep/output_every)*output_every + output_every;
+  } else next_output = -1;
+
+  int eflag = eflag_pre_reverse;
+  ev_init(eflag, vflag);
+
+  x = atom->x;
+  f = atom->f;
+  nlocal = atom->nlocal;
+  ebond = 0.0;
+
+  // loop over shake clusters to add restraint forces
+
+  for (int i = 0; i < nlist; i++) {
+    int m = list[i];
+    if (shake_flag[m] == 2) {
+      bond_force(shake_atom[m][0], shake_atom[m][1], bond_distance[shake_type[m][0]]);
+    } else if (shake_flag[m] == 3) {
+      bond_force(shake_atom[m][0], shake_atom[m][1], bond_distance[shake_type[m][0]]);
+      bond_force(shake_atom[m][0], shake_atom[m][2], bond_distance[shake_type[m][1]]);
+    } else if (shake_flag[m] == 4) {
+      bond_force(shake_atom[m][0], shake_atom[m][1], bond_distance[shake_type[m][0]]);
+      bond_force(shake_atom[m][0], shake_atom[m][2], bond_distance[shake_type[m][1]]);
+      bond_force(shake_atom[m][0], shake_atom[m][3], bond_distance[shake_type[m][2]]);
+    } else {
+      bond_force(shake_atom[m][0], shake_atom[m][1], bond_distance[shake_type[m][0]]);
+      bond_force(shake_atom[m][0], shake_atom[m][2], bond_distance[shake_type[m][1]]);
+      bond_force(shake_atom[m][1], shake_atom[m][2], angle_distance[shake_type[m][2]]);
+    }
+  }
+}
+
 /* ----------------------------------------------------------------------
    count # of degrees-of-freedom removed by SHAKE for atoms in igroup
 ------------------------------------------------------------------------- */
@@ -690,10 +767,7 @@ void FixShake::find_clusters()
   tagint tagprev;
   double massone;
 
-  if ((me == 0) && screen) {
-    if (!rattle) fputs("Finding SHAKE clusters ...\n",screen);
-    else fputs("Finding RATTLE clusters ...\n",screen);
-  }
+  if (comm->me == 0) utils::logmesg(lmp, "Finding {} clusters ...\n",utils::uppercase(style));
   atommols = atom->avec->onemols;
 
   tagint *tag = atom->tag;
@@ -805,7 +879,7 @@ void FixShake::find_clusters()
     }
 
   MPI_Allreduce(&flag,&flag_all,1,MPI_INT,MPI_SUM,world);
-  if (flag_all) error->all(FLERR,"Did not find fix shake partner info");
+  if (flag_all) error->all(FLERR,"Did not find fix {} partner info", style);
 
   // -----------------------------------------------------
   // identify SHAKEable bonds
@@ -1015,7 +1089,7 @@ void FixShake::find_clusters()
   tmp = count4;
   MPI_Allreduce(&tmp,&count4,1,MPI_INT,MPI_SUM,world);
 
-  if (me == 0) {
+  if (comm->me == 0) {
     utils::logmesg(lmp,"{:>8} = # of size 2 clusters\n"
                    "{:>8} = # of size 3 clusters\n"
                    "{:>8} = # of size 4 clusters\n"
@@ -1043,8 +1117,8 @@ void FixShake::atom_owners()
   // one datum for each owned atom: datum = owning proc, atomID
 
   for (int i = 0; i < nlocal; i++) {
-    proclist[i] = tag[i] % nprocs;
-    idbuf[i].me = me;
+    proclist[i] = tag[i] % comm->nprocs;
+    idbuf[i].me = comm->me;
     idbuf[i].atomID = tag[i];
   }
 
@@ -1089,7 +1163,7 @@ void FixShake::partner_info(int *npartner, tagint **partner_tag,
   // set values in 4 partner arrays for all partner atoms I own
   // also setup input buf to rendezvous comm
   // input datums = pair of bonded atoms where I do not own partner
-  // owning proc for each datum = partner_tag % nprocs
+  // owning proc for each datum = partner_tag % comm->nprocs
   // datum: atomID = partner_tag (off-proc), partnerID = tag (on-proc)
   //        4 values for my owned atom
 
@@ -1127,7 +1201,7 @@ void FixShake::partner_info(int *npartner, tagint **partner_tag,
         }
 
       } else {
-        proclist[nsend] = partner_tag[i][j] % nprocs;
+        proclist[nsend] = partner_tag[i][j] % comm->nprocs;
         inbuf[nsend].atomID = partner_tag[i][j];
         inbuf[nsend].partnerID = tag[i];
         inbuf[nsend].mask = mask[i];
@@ -1217,7 +1291,7 @@ void FixShake::nshake_info(int *npartner, tagint **partner_tag,
   // set partner_nshake for all partner atoms I own
   // also setup input buf to rendezvous comm
   // input datums = pair of bonded atoms where I do not own partner
-  // owning proc for each datum = partner_tag % nprocs
+  // owning proc for each datum = partner_tag % comm->nprocs
   // datum: atomID = partner_tag (off-proc), partnerID = tag (on-proc)
   //        nshake value for my owned atom
 
@@ -1231,7 +1305,7 @@ void FixShake::nshake_info(int *npartner, tagint **partner_tag,
       if (m >= 0 && m < nlocal) {
         partner_nshake[i][j] = nshake[m];
       } else {
-        proclist[nsend] = partner_tag[i][j] % nprocs;
+        proclist[nsend] = partner_tag[i][j] % comm->nprocs;
         inbuf[nsend].atomID = partner_tag[i][j];
         inbuf[nsend].partnerID = tag[i];
         inbuf[nsend].nshake = nshake[i];
@@ -1295,7 +1369,7 @@ void FixShake::shake_info(int *npartner, tagint **partner_tag,
   // set 3 shake arrays for all partner atoms I own
   // also setup input buf to rendezvous comm
   // input datums = partner atom where I do not own partner
-  // owning proc for each datum = partner_tag % nprocs
+  // owning proc for each datum = partner_tag % comm->nprocs
   // datum: atomID = partner_tag (off-proc)
   //        values in 3 shake arrays
 
@@ -1317,7 +1391,7 @@ void FixShake::shake_info(int *npartner, tagint **partner_tag,
         shake_type[m][2] = shake_type[i][2];
 
       } else {
-        proclist[nsend] = partner_tag[i][j] % nprocs;
+        proclist[nsend] = partner_tag[i][j] % comm->nprocs;
         inbuf[nsend].atomID = partner_tag[i][j];
         inbuf[nsend].shake_flag = shake_flag[i];
         inbuf[nsend].shake_atom[0] = shake_atom[i][0];
@@ -2451,13 +2525,66 @@ void FixShake::shake3angle(int m)
   }
 }
 
+/* ----------------------------------------------------------------------
+   apply bond force for minimization
+------------------------------------------------------------------------- */
+
+void FixShake::bond_force(tagint id1, tagint id2, double length)
+{
+  int i1 = atom->map(id1);
+  int i2 = atom->map(id2);
+
+  if ((i1 < 0) || (i2 < 0)) return;
+
+  // distance vec between atoms, with PBC
+
+  double delx = x[i1][0] - x[i2][0];
+  double dely = x[i1][1] - x[i2][1];
+  double delz = x[i1][2] - x[i2][2];
+  domain->minimum_image(delx, dely, delz);
+
+  // compute and apply force
+
+  const double r = sqrt(delx * delx + dely * dely + delz * delz);
+  const double dr = r - length;
+  const double rk = kbond * dr;
+  const double fbond = (r > 0.0) ? -2.0 * rk / r : 0.0;
+  const double eb = rk*dr;
+  int list[2];
+  int nlist = 0;
+
+  if (i1 < nlocal) {
+    f[i1][0] += delx * fbond;
+    f[i1][1] += dely * fbond;
+    f[i1][2] += delz * fbond;
+    list[nlist++] = i1;
+    ebond += 0.5*eb;
+  }
+  if (i2 < nlocal) {
+    f[i2][0] -= delx * fbond;
+    f[i2][1] -= dely * fbond;
+    f[i2][2] -= delz * fbond;
+    list[nlist++] = i2;
+    ebond += 0.5*eb;
+  }
+  if (evflag) {
+    double v[6];
+    v[0] = 0.5 * delx * delx * fbond;
+    v[1] = 0.5 * dely * dely * fbond;
+    v[2] = 0.5 * delz * delz * fbond;
+    v[3] = 0.5 * delx * dely * fbond;
+    v[4] = 0.5 * delx * delz * fbond;
+    v[5] = 0.5 * dely * delz * fbond;
+    ev_tally(nlist, list, 2.0, eb, v);
+  }
+}
+
 /* ----------------------------------------------------------------------
    print-out bond & angle statistics
 ------------------------------------------------------------------------- */
 
 void FixShake::stats()
 {
-  int i,j,m,n,iatom,jatom,katom;
   double delx,dely,delz;
   double r,r1,r2,r3,angle;
 
@@ -2466,13 +2593,12 @@ void FixShake::stats()
   int nb = atom->nbondtypes + 1;
   int na = atom->nangletypes + 1;
 
-  for (i = 0; i < nb; i++) {
+  for (int i = 0; i < nb; i++) {
     b_count[i] = 0;
     b_ave[i] = b_max[i] = 0.0;
     b_min[i] = BIG;
-    b_atom[i] = -1;
   }
-  for (i = 0; i < na; i++) {
+  for (int i = 0; i < na; i++) {
     a_count[i] = 0;
     a_ave[i] = a_max[i] = 0.0;
     a_min[i] = BIG;
@@ -2484,25 +2610,26 @@ void FixShake::stats()
   double **x = atom->x;
   int nlocal = atom->nlocal;
 
-  for (i = 0; i < nlocal; i++) {
-    if (shake_flag[i] == 0) continue;
+  for (int ii = 0; ii < nlist; ++ii) {
+    int i = list[ii];
+    int n = shake_flag[i];
+    if (n == 0) continue;
 
     // bond stats
 
-    n = shake_flag[i];
     if (n == 1) n = 3;
-    iatom = atom->map(shake_atom[i][0]);
-    for (j = 1; j < n; j++) {
-      jatom = atom->map(shake_atom[i][j]);
+    int iatom = atom->map(shake_atom[i][0]);
+    for (int j = 1; j < n; j++) {
+      int jatom = atom->map(shake_atom[i][j]);
+      if (jatom >= nlocal) continue;
       delx = x[iatom][0] - x[jatom][0];
       dely = x[iatom][1] - x[jatom][1];
       delz = x[iatom][2] - x[jatom][2];
       domain->minimum_image(delx,dely,delz);
-      r = sqrt(delx*delx + dely*dely + delz*delz);
 
-      m = shake_type[i][j-1];
+      r = sqrt(delx*delx + dely*dely + delz*delz);
+      int m = shake_type[i][j-1];
       b_count[m]++;
-      b_atom[m] = n;
       b_ave[m] += r;
       b_max[m] = MAX(b_max[m],r);
       b_min[m] = MIN(b_min[m],r);
@@ -2511,9 +2638,13 @@ void FixShake::stats()
     // angle stats
 
     if (shake_flag[i] == 1) {
-      iatom = atom->map(shake_atom[i][0]);
-      jatom = atom->map(shake_atom[i][1]);
-      katom = atom->map(shake_atom[i][2]);
+      int iatom = atom->map(shake_atom[i][0]);
+      int jatom = atom->map(shake_atom[i][1]);
+      int katom = atom->map(shake_atom[i][2]);
+      int n = 0;
+      if (iatom < nlocal) ++n;
+      if (jatom < nlocal) ++n;
+      if (katom < nlocal) ++n;
 
       delx = x[iatom][0] - x[jatom][0];
       dely = x[iatom][1] - x[jatom][1];
@@ -2535,9 +2666,9 @@ void FixShake::stats()
 
       angle = acos((r1*r1 + r2*r2 - r3*r3) / (2.0*r1*r2));
       angle *= 180.0/MY_PI;
-      m = shake_type[i][2];
-      a_count[m]++;
-      a_ave[m] += angle;
+      int m = shake_type[i][2];
+      a_count[m] += n;
+      a_ave[m] += n*angle;
       a_max[m] = MAX(a_max[m],angle);
       a_min[m] = MIN(a_min[m],angle);
     }
@@ -2546,7 +2677,6 @@ void FixShake::stats()
   // sum across all procs
 
   MPI_Allreduce(b_count,b_count_all,nb,MPI_INT,MPI_SUM,world);
-  MPI_Allreduce(b_atom,b_atom_all,nb,MPI_INT,MPI_MAX,world);
   MPI_Allreduce(b_ave,b_ave_all,nb,MPI_DOUBLE,MPI_SUM,world);
   MPI_Allreduce(b_max,b_max_all,nb,MPI_DOUBLE,MPI_MAX,world);
   MPI_Allreduce(b_min,b_min_all,nb,MPI_DOUBLE,MPI_MIN,world);
@@ -2558,16 +2688,17 @@ void FixShake::stats()
 
   // print stats only for non-zero counts
 
-  if (me == 0) {
+  if (comm->me == 0) {
     const int width = log10((MAX(MAX(1,nb),na)))+2;
-    auto mesg = fmt::format("SHAKE stats (type/ave/delta/count) on step {}\n", update->ntimestep);
-    for (i = 1; i < nb; i++) {
+    auto mesg = fmt::format("{} stats (type/ave/delta/count) on step {}\n",
+                            utils::uppercase(style), update->ntimestep);
+    for (int i = 1; i < nb; i++) {
       const auto bcnt = b_count_all[i];
       if (bcnt)
         mesg += fmt::format("Bond:  {:>{}d}   {:<9.6} {:<11.6} {:>8d}\n",i,width,
-                            b_ave_all[i]/bcnt,b_max_all[i]-b_min_all[i],bcnt/b_atom_all[i]);
+                            b_ave_all[i]/bcnt,b_max_all[i]-b_min_all[i],bcnt);
     }
-    for (i = 1; i < na; i++) {
+    for (int i = 1; i < na; i++) {
       const auto acnt = a_count_all[i];
       if (acnt)
         mesg += fmt::format("Angle: {:>{}d}   {:<9.6} {:<11.6} {:>8d}\n",i,width,
@@ -3005,6 +3136,26 @@ void *FixShake::extract(const char *str, int &dim)
   return nullptr;
 }
 
+/* ----------------------------------------------------------------------
+   energy due to restraint forces
+------------------------------------------------------------------------- */
+
+double FixShake::compute_scalar()
+{
+  double all;
+  MPI_Allreduce(&ebond, &all, 1, MPI_DOUBLE, MPI_SUM, world);
+  return all;
+}
+
+/*  ----------------------------------------------------------------------
+   print shake stats at the end of a minimization
+------------------------------------------------------------------------- */
+void FixShake::post_run()
+{
+  if ((update->whichflag == 2) && (output_every > 0)) stats();
+}
+
+
 /* ----------------------------------------------------------------------
    add coordinate constraining forces
    this method is called at the end of a timestep
@@ -3026,9 +3177,9 @@ void FixShake::shake_end_of_step(int vflag) {
     // apply correction to all rRESPA levels
 
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       FixShake::post_force_respa(vflag,ilevel,loop_respa[ilevel]-1);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
     if (!rattle) dtf_inner = step_respa[0] * force->ftm2v;
   }
@@ -3109,7 +3260,7 @@ void FixShake::correct_coordinates(int vflag) {
 
   double **xtmp = xshake;
   xshake = x;
-  if (nprocs > 1) {
+  if (comm->nprocs > 1) {
     comm->forward_comm(this);
   }
   xshake = xtmp;
diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h
index 12e24fb350..2cfedcbf29 100644
--- a/src/RIGID/fix_shake.h
+++ b/src/RIGID/fix_shake.h
@@ -34,9 +34,14 @@ class FixShake : public Fix {
   int setmask() override;
   void init() override;
   void setup(int) override;
+  void setup_pre_reverse(int, int) override;
+  void min_setup(int) override;
   void pre_neighbor() override;
   void post_force(int) override;
   void post_force_respa(int, int, int) override;
+  void min_pre_reverse(int, int) override;
+  void min_post_force(int) override;
+  void post_run() override;
 
   double memory_usage() override;
   void grow_arrays(int) override;
@@ -57,16 +62,17 @@ class FixShake : public Fix {
   int dof(int) override;
   void reset_dt() override;
   void *extract(const char *, int &) override;
+  double compute_scalar() override;
 
  protected:
-  int vflag_post_force;    // store the vflag of last post_force call
-  int respa;               // 0 = vel. Verlet, 1 = respa
-  int me, nprocs;
-  int rattle;            // 0 = SHAKE, 1 = RATTLE
-  double tolerance;      // SHAKE tolerance
-  int max_iter;          // max # of SHAKE iterations
-  int output_every;      // SHAKE stat output every so often
-  bigint next_output;    // timestep for next output
+  int vflag_post_force;     // store the vflag of last post_force call
+  int eflag_pre_reverse;    // store the eflag of last pre_reverse call
+  int respa;                // 0 = vel. Verlet, 1 = respa
+  int rattle;               // 0 = SHAKE, 1 = RATTLE
+  double tolerance;         // SHAKE tolerance
+  int max_iter;             // max # of SHAKE iterations
+  int output_every;         // SHAKE stat output every so often
+  bigint next_output;       // timestep for next output
 
   // settings from input command
   int *bond_flag, *angle_flag;    // bond/angle types to constrain
@@ -76,6 +82,8 @@ class FixShake : public Fix {
 
   int molecular;                             // copy of atom->molecular
   double *bond_distance, *angle_distance;    // constraint distances
+  double kbond;                              // force constant for restraint
+  double ebond;                              // energy of bond restraints
 
   class FixRespa *fix_respa;    // rRESPA fix needed by SHAKE
   int nlevels_respa;            // copies of needed rRESPA variables
@@ -108,8 +116,7 @@ class FixShake : public Fix {
   int nlist, maxlist;    // size and max-size of list
 
   // stat quantities
-  int *b_count, *b_count_all, *b_atom,
-      *b_atom_all;                              // counts for each bond type, atoms in bond cluster
+  int *b_count, *b_count_all;                   // counts for each bond type, atoms in bond cluster
   double *b_ave, *b_max, *b_min;                // ave/max/min dist for each bond type
   double *b_ave_all, *b_max_all, *b_min_all;    // MPI summing arrays
   int *a_count, *a_count_all;                   // ditto for angle types
@@ -133,6 +140,7 @@ class FixShake : public Fix {
   void shake3(int);
   void shake4(int);
   void shake3angle(int);
+  void bond_force(tagint, tagint, double);
   void stats();
   int bondtype_findset(int, tagint, tagint, int);
   int angletype_findset(int, tagint, tagint, int);
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index 35010fc31c..3b682f7df5 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;
 
@@ -302,7 +299,7 @@ void FixMSST::init()
   if (dftb) {
     for (int i = 0; i < modify->nfix; i++)
       if (utils::strmatch(modify->fix[i]->style,"^external$"))
-        fix_external = dynamic_cast<FixExternal *>( modify->fix[i]);
+        fix_external = dynamic_cast<FixExternal *>(modify->fix[i]);
     if (fix_external == nullptr)
       error->all(FLERR,"Fix msst dftb cannot be used w/out fix external");
   }
diff --git a/src/SMTBQ/pair_smtbq.cpp b/src/SMTBQ/pair_smtbq.cpp
index bf6181cb94..988958ca36 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;
@@ -1234,23 +1232,17 @@ void PairSMTBQ::tabqeq()
   double aCoeff,bCoeff,rcoupe,nang;
 
   int n = atom->ntypes;
-  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",atom->nlocal,atom->nghost);
+  printf ("nntypes %d, kmax %d, rc %f, n %d\n",nntype,kmax,rc,n);
+#endif
 
   // allocate arrays
 
@@ -1301,7 +1293,9 @@ 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 +1363,10 @@ 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 +1400,9 @@ 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 +1453,9 @@ 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 +1518,9 @@ 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 +1551,7 @@ void PairSMTBQ::tabqeq()
   } //for i,j
 
   //if (fichier) fichier.close() ;
-
+#undef VERBOSE
 }
 
 /* ---------------------------------------------------------------------*/
diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp
index a6dfdf79d2..ba553335bb 100644
--- a/src/SPIN/compute_spin.cpp
+++ b/src/SPIN/compute_spin.cpp
@@ -112,11 +112,11 @@ void ComputeSpin::init()
   int count = 0;
   if (npairspin == 1) {
     count = 1;
-    spin_pairs[0] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,0));
+    spin_pairs[0] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,0));
   } else if (npairspin > 1) {
     for (int i = 0; i<npairs; i++) {
       if (force->pair_match("^spin",0,i)) {
-        spin_pairs[count] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,i));
+        spin_pairs[count] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,i));
         count++;
       }
     }
@@ -141,7 +141,7 @@ void ComputeSpin::init()
   for (iforce = 0; iforce < modify->nfix; iforce++) {
     if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) {
       precession_spin_flag = 1;
-      lockprecessionspin = dynamic_cast<FixPrecessionSpin *>( modify->fix[iforce]);
+      lockprecessionspin = dynamic_cast<FixPrecessionSpin *>(modify->fix[iforce]);
     }
   }
 }
diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp
index a29ce8aa2c..f8aacc0c5c 100644
--- a/src/SPIN/fix_langevin_spin.cpp
+++ b/src/SPIN/fix_langevin_spin.cpp
@@ -119,9 +119,9 @@ void FixLangevinSpin::init()
 void FixLangevinSpin::setup(int vflag)
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   } else post_force(vflag);
 }
 
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index 062f3c1b00..20240ab2ea 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -45,14 +45,14 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 
 static const char cite_fix_nve_spin[] =
-  "fix nve/spin command:\n\n"
+  "fix nve/spin command: doi:10.1016/j.jcp.2018.06.042\n\n"
   "@article{tranchida2018massively,\n"
-  "title={Massively parallel symplectic algorithm for coupled magnetic spin "
-  "dynamics and molecular dynamics},\n"
-  "author={Tranchida, J and Plimpton, SJ and Thibaudeau, P and Thompson, AP},\n"
+  "title={Massively Parallel Symplectic Algorithm for Coupled Magnetic Spin "
+  "   Dynamics and Molecular Dynamics},\n"
+  "author={Tranchida, J and Plimpton, S J and Thibaudeau, P and Thompson, A P},\n"
   "journal={Journal of Computational Physics},\n"
   "volume={372},\n"
-  "pages={406-425},\n"
+  "pages={406--425},\n"
   "year={2018},\n"
   "publisher={Elsevier}\n"
   "doi={10.1016/j.jcp.2018.06.042}\n"
@@ -206,11 +206,11 @@ void FixNVESpin::init()
   int count1 = 0;
   if (npairspin == 1) {
     count1 = 1;
-    spin_pairs[0] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,0));
+    spin_pairs[0] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,0));
   } else if (npairspin > 1) {
     for (int i = 0; i<npairs; i++) {
       if (force->pair_match("^spin",0,i)) {
-        spin_pairs[count1] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,i));
+        spin_pairs[count1] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,i));
         count1++;
       }
     }
@@ -254,7 +254,7 @@ void FixNVESpin::init()
     for (iforce = 0; iforce < modify->nfix; iforce++) {
       if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) {
         precession_spin_flag = 1;
-        lockprecessionspin[count2] = dynamic_cast<FixPrecessionSpin *>( modify->fix[iforce]);
+        lockprecessionspin[count2] = dynamic_cast<FixPrecessionSpin *>(modify->fix[iforce]);
         count2++;
       }
     }
@@ -287,7 +287,7 @@ void FixNVESpin::init()
     for (iforce = 0; iforce < modify->nfix; iforce++) {
       if (utils::strmatch(modify->fix[iforce]->style,"^langevin/spin")) {
         maglangevin_flag = 1;
-        locklangevinspin[count2] = dynamic_cast<FixLangevinSpin *>( modify->fix[iforce]);
+        locklangevinspin[count2] = dynamic_cast<FixLangevinSpin *>(modify->fix[iforce]);
         count2++;
       }
     }
@@ -301,7 +301,7 @@ void FixNVESpin::init()
   for (iforce = 0; iforce < modify->nfix; iforce++) {
     if (utils::strmatch(modify->fix[iforce]->style,"^setforce/spin")) {
       setforce_spin_flag = 1;
-      locksetforcespin = dynamic_cast<FixSetForceSpin *>( modify->fix[iforce]);
+      locksetforcespin = dynamic_cast<FixSetForceSpin *>(modify->fix[iforce]);
     }
   }
 
@@ -431,22 +431,21 @@ void FixNVESpin::initial_integrate(int /*vflag*/)
         }
       }
     }
-  } else if (sector_flag == 0) {                // serial seq. update
+  } else {                                      // serial seq. update
     comm->forward_comm();                       // comm. positions of ghost atoms
-    for (int i = 0; i < nlocal; i++) {           // advance quarter s for nlocal-1
+    for (int i = 0; i < nlocal; i++) {          // advance quarter s for nlocal-1
       if (mask[i] & groupbit) {
         ComputeInteractionsSpin(i);
         AdvanceSingleSpin(i);
       }
     }
-    for (int i = nlocal-1; i >= 0; i--) {        // advance quarter s for nlocal-1
+    for (int i = nlocal-1; i >= 0; i--) {       // advance quarter s for nlocal-1
       if (mask[i] & groupbit) {
         ComputeInteractionsSpin(i);
         AdvanceSingleSpin(i);
       }
     }
-  } else error->all(FLERR,"Illegal fix nve/spin command");
-
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp
index 6f4bc10b87..8902857433 100644
--- a/src/SPIN/fix_precession_spin.cpp
+++ b/src/SPIN/fix_precession_spin.cpp
@@ -273,7 +273,7 @@ void FixPrecessionSpin::init()
   K6h = K6/hbar;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -305,9 +305,9 @@ void FixPrecessionSpin::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/SPIN/min_spin_cg.cpp b/src/SPIN/min_spin_cg.cpp
index 9867f7aab5..84540a4a7f 100644
--- a/src/SPIN/min_spin_cg.cpp
+++ b/src/SPIN/min_spin_cg.cpp
@@ -43,7 +43,7 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 static const char cite_minstyle_spin_cg[] =
-  "min_style spin/cg command:\n\n"
+  "min_style spin/cg command: doi:10.48550/arXiv.1904.02669\n\n"
   "@article{ivanov2019fast,\n"
   "title={Fast and Robust Algorithm for the Minimisation of the Energy of "
   "Spin Systems},\n"
diff --git a/src/SPIN/min_spin_lbfgs.cpp b/src/SPIN/min_spin_lbfgs.cpp
index de3b70f01f..9972af0a7a 100644
--- a/src/SPIN/min_spin_lbfgs.cpp
+++ b/src/SPIN/min_spin_lbfgs.cpp
@@ -43,10 +43,10 @@ using namespace LAMMPS_NS;
 using namespace MathConst;
 
 static const char cite_minstyle_spin_lbfgs[] =
-  "min_style spin/lbfgs command:\n\n"
+  "min_style spin/lbfgs command: doi:10.48550/arXiv.1904.02669\n\n"
   "@article{ivanov2019fast,\n"
-  "title={Fast and Robust Algorithm for the Minimisation of the Energy of "
-  "Spin Systems},\n"
+  "title={Fast and Robust Algorithm for the Minimisation of the Energy of\n"
+  "    Spin Systems},\n"
   "author={Ivanov, A. V and Uzdin, V. M. and J{\'o}nsson, H.},\n"
   "journal={arXiv preprint arXiv:1904.02669},\n"
   "year={2019}\n"
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index 692883fc0a..c67ba36d59 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -48,12 +48,12 @@
 using namespace LAMMPS_NS;
 
 static const char cite_neb_spin[] =
-  "neb/spin command:\n\n"
+  "neb/spin command: doi:10.1016/j.cpc.2015.07.001\n\n"
   "@article{bessarab2015method,\n"
-  "title={Method for finding mechanism and activation energy of "
-  "magnetic transitions, applied to skyrmion and antivortex "
-  "annihilation},\n"
-  "author={Bessarab, P.F. and Uzdin, V.M. and J{\'o}nsson, H.},\n"
+  "title={Method for Finding Mechanism and Activation Energy of\n"
+  "  Magnetic Transitions, Applied to Skyrmion and Antivortex\n"
+  "  Annihilation},\n"
+  "author={Bessarab, P. F. and Uzdin, V. M. and J{\'o}nsson, H.},\n"
   "journal={Computer Physics Communications},\n"
   "volume={196},\n"
   "pages={335--347},\n"
@@ -172,7 +172,7 @@ void NEBSpin::run()
   if (fixes.size() != 1)
     error->all(FLERR,"NEBSpin requires use of exactly one fix neb/spin instance");
 
-  fneb = dynamic_cast<FixNEBSpin *>( fixes[0]);
+  fneb = dynamic_cast<FixNEBSpin *>(fixes[0]);
   if (verbose) numall =7;
   else  numall = 4;
   memory->create(all,nreplica,numall,"neb:all");
diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp
index d236e910c7..4ee6110659 100644
--- a/src/SPIN/pair_spin.cpp
+++ b/src/SPIN/pair_spin.cpp
@@ -96,7 +96,7 @@ void PairSpin::init_style()
 
   auto fixes = modify->get_fix_by_style("^nve/spin");
   if (fixes.size() == 1)
-    lattice_flag = (dynamic_cast<FixNVESpin *>( fixes.front()))->lattice_flag;
+    lattice_flag = (dynamic_cast<FixNVESpin *>(fixes.front()))->lattice_flag;
   else if (fixes.size() > 1)
     error->warning(FLERR,"Using multiple instances of fix nve/spin or neb/spin");
 
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index 76c5237f2d..544c92a702 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -60,17 +60,18 @@ enum { SHIFT_NO, SHIFT_YES, SHIFT_POSSIBLE };
 #define TOLERANCE 0.00001
 #define MAXITER 20
 
-static const char cite_fix_srd[] = "fix srd command:\n\n"
-                                   "@Article{Petersen10,\n"
-                                   " author = {M. K. Petersen, J. B. Lechman, S. J. Plimpton, G. "
-                                   "S. Grest, P. J. in 't Veld, P. R. Schunk},\n"
-                                   " title =   {Mesoscale Hydrodynamics via Stochastic Rotation "
-                                   "Dynamics: Comparison with Lennard-Jones Fluid},"
-                                   " journal = {J.~Chem.~Phys.},\n"
-                                   " year =    2010,\n"
-                                   " volume =  132,\n"
-                                   " pages =   {174106}\n"
-                                   "}\n\n";
+static const char cite_fix_srd[] =
+    "fix srd command: doi:10.1063/1.3419070\n\n"
+    "@Article{Petersen10,\n"
+    " author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and\n"
+    " G. S. Grest and in 't Veld, P. J. and P. R. Schunk},\n"
+    " title =   {Mesoscale Hydrodynamics via Stochastic Rotation\n"
+    "    Dynamics: Comparison with {L}ennard-{J}ones Fluid},\n"
+    " journal = {J.~Chem.\\ Phys.},\n"
+    " year =    2010,\n"
+    " volume =  132,\n"
+    " pages =   174106\n"
+    "}\n\n";
 
 //#define SRD_DEBUG 1
 //#define SRD_DEBUG_ATOMID 58
diff --git a/src/UEF/compute_pressure_uef.cpp b/src/UEF/compute_pressure_uef.cpp
index da35b7635d..feb524904d 100644
--- a/src/UEF/compute_pressure_uef.cpp
+++ b/src/UEF/compute_pressure_uef.cpp
@@ -57,7 +57,7 @@ void ComputePressureUef::init()
   if (i==modify->nfix)
     error->all(FLERR,"Can't use compute pressure/uef without defining a fix nvt/npt/uef");
   ifix_uef=i;
-  (dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_ext_flags(ext_flags);
+  (dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_ext_flags(ext_flags);
 
   if (strcmp(temperature->style,"temp/uef") != 0)
     error->warning(FLERR,"The temperature used in compute pressure/ued is not of style temp/uef");
@@ -127,7 +127,7 @@ void ComputePressureUef::compute_vector()
     else
     {
       double r[3][3];
-      ( dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(r);
+      ( dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(r);
       virial_rot(virial,r);
     }
     if (keflag) {
@@ -158,7 +158,7 @@ void ComputePressureUef::compute_vector()
 ------------------------------------------------------------------------- */
 void ComputePressureUef::update_rot()
 {
-    ( dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(rot);
+    ( dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(rot);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/UEF/compute_temp_uef.cpp b/src/UEF/compute_temp_uef.cpp
index 8d02317267..9b7e83f920 100644
--- a/src/UEF/compute_temp_uef.cpp
+++ b/src/UEF/compute_temp_uef.cpp
@@ -61,7 +61,7 @@ void ComputeTempUef::compute_vector()
   ComputeTemp::compute_vector();
   if (rot_flag) {
     double rot[3][3];
-    ( dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(rot);
+    ( dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(rot);
     virial_rot(vector,rot);
   }
 
diff --git a/src/UEF/dump_cfg_uef.cpp b/src/UEF/dump_cfg_uef.cpp
index c87e1632ef..f5803b499b 100644
--- a/src/UEF/dump_cfg_uef.cpp
+++ b/src/UEF/dump_cfg_uef.cpp
@@ -68,8 +68,8 @@ void DumpCFGUef::write_header(bigint n)
   //   so molecules are not split across periodic box boundaries
 
   double box[3][3],rot[3][3];
-  (dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_box(box);
-  (dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(rot);
+  (dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_box(box);
+  (dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(rot);
   // rot goes from "lab frame" to "upper triangular frame"
   // it's transpose takes the simulation box to the flow frame
   for (int i=0;i<3;i++)
diff --git a/src/UEF/fix_nh_uef.cpp b/src/UEF/fix_nh_uef.cpp
index e1342adc17..ac866e945e 100644
--- a/src/UEF/fix_nh_uef.cpp
+++ b/src/UEF/fix_nh_uef.cpp
@@ -44,14 +44,16 @@ enum{ISO,ANISO,TRICLINIC};
 // citation info
 
 static const char cite_user_uef_package[] =
-  "UEF package:\n\n"
+  "UEF package: doi:10.1063/1.4972894\n\n"
   "@Article{NicholsonRutledge16,\n"
   "author = {David A. Nicholson and Gregory C. Rutledge},\n"
-  "title = {Molecular simulation of flow-enhanced nucleation in n-eicosane melts under steady shear and uniaxial extension},\n"
+  "title = {Molecular Simulation of Flow-Enhanced Nucleation in\n"
+  "   {$n$}-Eicosane Melts Under Steady Shear and Uniaxial Extension},\n"
   "journal = {The Journal of Chemical Physics},\n"
   "volume = {145},\n"
   "number = {24},\n"
   "pages = {244903},\n"
+  "doi = {10.1063/1.4972894},\n"
   "year = {2016}\n"
   "}\n\n";
 
@@ -121,7 +123,7 @@ FixNHUef::FixNHUef(LAMMPS *lmp, int narg, char **arg) :
   }
 
   if (!erate_flag)
-    error->all(FLERR,"Keyword erate must be set for fix npt/npt/uef command");
+    error->all(FLERR,"Keyword erate must be set for fix nvt/npt/uef command");
 
   if (mtchain_default_flag) mtchain=1;
 
@@ -272,9 +274,9 @@ void FixNHUef::setup(int j)
     error->all(FLERR,"Initial box is not close enough to the expected uef box");
 
   uefbox->get_rot(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
-  (dynamic_cast<ComputePressureUef*>( pressure))->in_fix = true;
-  (dynamic_cast<ComputePressureUef*>( pressure))->update_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
+  (dynamic_cast<ComputePressureUef*>(pressure))->in_fix = true;
+  (dynamic_cast<ComputePressureUef*>(pressure))->update_rot();
   FixNH::setup(j);
 }
 
@@ -286,12 +288,12 @@ void FixNHUef::initial_integrate(int vflag)
   inv_rotate_x(rot);
   inv_rotate_v(rot);
   inv_rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->no_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->no_rot();
   FixNH::initial_integrate(vflag);
   rotate_x(rot);
   rotate_v(rot);
   rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
 }
 
 /* ----------------------------------------------------------------------
@@ -302,12 +304,12 @@ void FixNHUef::initial_integrate_respa(int vflag, int ilevel, int iloop)
   inv_rotate_x(rot);
   inv_rotate_v(rot);
   inv_rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->no_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->no_rot();
   FixNH::initial_integrate_respa(vflag,ilevel,iloop);
   rotate_x(rot);
   rotate_v(rot);
   rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
 }
 
 /* ----------------------------------------------------------------------
@@ -316,14 +318,14 @@ void FixNHUef::initial_integrate_respa(int vflag, int ilevel, int iloop)
 void FixNHUef::final_integrate()
 {
   // update rot here since it must directly follow the virial calculation
-  (dynamic_cast<ComputePressureUef*>( pressure))->update_rot();
+  (dynamic_cast<ComputePressureUef*>(pressure))->update_rot();
   inv_rotate_v(rot);
   inv_rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->no_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->no_rot();
   FixNH::final_integrate();
   rotate_v(rot);
   rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/VTK/dump_vtk.cpp b/src/VTK/dump_vtk.cpp
index f346badfb5..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"
@@ -2357,16 +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 8581095dca..7044459f9f 100644
--- a/src/angle.cpp
+++ b/src/angle.cpp
@@ -368,24 +368,25 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, double ea
    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,
+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];
+  double eanglefourth, v[6];
 
   if (eflag_either) {
     if (eflag_global) {
-      if (newton_bond) energy += eangle;
+      if (newton_bond)
+        energy += eangle;
       else {
-        eanglefourth = FOURTH*eangle;
+        eanglefourth = FOURTH * eangle;
         if (i < nlocal) energy += eanglefourth;
         if (j < nlocal) energy += eanglefourth;
         if (k < nlocal) energy += eanglefourth;
+        if (m < nlocal) energy += eanglefourth;
       }
     }
     if (eflag_atom) {
-      eanglefourth = FOURTH*eangle;
+      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;
@@ -395,12 +396,12 @@ void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
 
   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];
+    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) {
@@ -416,88 +417,87 @@ void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
         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];
+        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];
+        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];
+        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];
+        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];
+        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,
+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];
+  double ebondhalf, v[6];
 
   if (eflag_either) {
     if (eflag_global) {
-      if (newton_bond) energy += ebond;
+      if (newton_bond)
+        energy += ebond;
       else {
-        ebondhalf = 0.5*ebond;
+        ebondhalf = 0.5 * ebond;
         if (i < nlocal) energy += ebondhalf;
         if (j < nlocal) energy += ebondhalf;
       }
     }
     if (eflag_atom) {
-      ebondhalf = 0.5*ebond;
+      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;
+    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) {
@@ -509,40 +509,40 @@ void Angle::ev_tally2(int i, int j, int nlocal, int newton_bond,
         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];
+          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];
+          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];
+        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];
+        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];
       }
     }
   }
diff --git a/src/atom.cpp b/src/atom.cpp
index 91b72841f0..f66570e57b 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -24,6 +24,7 @@
 #include "force.h"
 #include "group.h"
 #include "input.h"
+#include "label_map.h"
 #include "math_const.h"
 #include "memory.h"
 #include "modify.h"
@@ -48,14 +49,15 @@ using namespace MathConst;
 
 #define DELTA 1
 #define EPSILON 1.0e-6
+#define MAXLINE 256
 
 /* ----------------------------------------------------------------------
    one instance per AtomVec style in style_atom.h
 ------------------------------------------------------------------------- */
 
-template <typename T> static AtomVec *avec_creator(LAMMPS *lmp)
+template <typename T> static AtomVec *avec_creator(LAMMPS *_lmp)
 {
-  return new T(lmp);
+  return new T(_lmp);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -85,9 +87,9 @@ are updated by the AtomVec class as needed.
  * instances of classes derived from the AtomVec base
  * class, which correspond to the selected atom style.
  *
- * \param  lmp  pointer to the base LAMMPS class */
+ * \param  _lmp  pointer to the base LAMMPS class */
 
-Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
+Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp)
 {
   natoms = 0;
   nlocal = nghost = nmax = 0;
@@ -222,6 +224,11 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   nmolecule = 0;
   molecules = nullptr;
 
+  // type labels
+
+  lmap = nullptr;
+  types_style = NUMERIC;
+
   // custom atom arrays
 
   nivector = ndvector = niarray = ndarray = 0;
@@ -339,6 +346,10 @@ Atom::~Atom()
   for (int i = 0; i < nmolecule; i++) delete molecules[i];
   memory->sfree(molecules);
 
+  // delete label map
+
+  delete lmap;
+
   // delete per-type arrays
 
   delete[] mass;
@@ -480,7 +491,7 @@ void Atom::peratom_create()
 
   // EFF package
 
-  add_peratom("spin",&spin,INT,0);
+  add_peratom("espin",&spin,INT,0);
   add_peratom("eradius",&eradius,DOUBLE,0);
   add_peratom("ervel",&ervel,DOUBLE,0);
   add_peratom("erforce",&erforce,DOUBLE,0,1);     // set per-thread flag
@@ -616,6 +627,7 @@ void Atom::set_atomflag_defaults()
   // 3rd customization section: customize by adding new flag
   // identical list as 2nd customization in atom.h
 
+  labelmapflag = 0;
   sphere_flag = ellipsoid_flag = line_flag = tri_flag = body_flag = 0;
   quat_flag = 0;
   peri_flag = electron_flag = 0;
@@ -760,6 +772,21 @@ void Atom::setup()
   if (sortfreq > 0) setup_sort_bins();
 }
 
+/* ---------------------------------------------------------------------- */
+
+std::string Atom::get_style()
+{
+  std::string retval = atom_style;
+  if (retval == "hybrid") {
+    auto avec_hybrid = dynamic_cast<AtomVecHybrid *>(avec);
+    for (int i = 0; i < avec_hybrid->nstyles; i++) {
+      retval += ' ';
+      retval += avec_hybrid->keywords[i];
+    }
+  }
+  return retval;
+}
+
 /* ----------------------------------------------------------------------
    return ptr to AtomVec class if matches style or to matching hybrid sub-class
    return nullptr if no match
@@ -769,7 +796,7 @@ AtomVec *Atom::style_match(const char *style)
 {
   if (strcmp(atom_style,style) == 0) return avec;
   else if (strcmp(atom_style,"hybrid") == 0) {
-    auto avec_hybrid = dynamic_cast<AtomVecHybrid *>( avec);
+    auto avec_hybrid = dynamic_cast<AtomVecHybrid *>(avec);
     for (int i = 0; i < avec_hybrid->nstyles; i++)
       if (strcmp(avec_hybrid->keywords[i],style) == 0)
         return avec_hybrid->styles[i];
@@ -1017,24 +1044,34 @@ void Atom::deallocate_topology()
 ------------------------------------------------------------------------- */
 
 void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
-                      int type_offset, int shiftflag, double *shift)
+                      int type_offset, int shiftflag, double *shift,
+                      int labelflag, int *ilabel)
 {
   int xptr,iptr;
   imageint imagedata;
   double xdata[3],lamda[3];
   double *coord;
   char *next;
+  std::string typestr;
+  auto location = "Atoms section of data file";
 
   // use the first line to detect and validate the number of words/tokens per line
   next = strchr(buf,'\n');
-  if (!next) error->all(FLERR, "Missing data in Atoms section of data file");
+  if (!next) error->all(FLERR, "Missing data in {}", location);
   *next = '\0';
-  int nwords = utils::trim_and_count_words(buf);
-  *next = '\n';
+  auto values = Tokenizer(buf).as_vector();
+  int nwords = values.size();
+  for (std::size_t i = 0; i < values.size(); ++i) {
+    if (utils::strmatch(values[i], "^#")) {
+      nwords = i;
+      break;
+    }
+  }
 
   if ((nwords != avec->size_data_atom) && (nwords != avec->size_data_atom + 3))
-    error->all(FLERR,"Incorrect atom format in data file: {}", utils::trim(buf));
+    error->all(FLERR,"Incorrect format in {}: {}", location, utils::trim(buf));
 
+  *next = '\n';
   // set bounds for my proc
   // if periodic and I am lo/hi proc, adjust bounds by EPSILON
   // insures all data atoms will be owned even with round-off
@@ -1105,13 +1142,15 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Atoms section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    auto values = Tokenizer(utils::trim_comment(buf)).as_vector();
-    if (values.size() == 0) {
+    auto values = Tokenizer(buf).as_vector();
+    int nvalues = values.size();
+    if ((nvalues == 0) || (utils::strmatch(values[0],"^#.*")))  {
       // skip over empty or comment lines
-    } else if ((int)values.size() != nwords) {
-      error->all(FLERR, "Incorrect atom format in data file: {}", utils::trim(buf));
+    } else if ((nvalues < nwords) ||
+               ((nvalues > nwords) && (!utils::strmatch(values[nwords],"^#")))) {
+      error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
     } else {
       int imx = 0, imy = 0, imz = 0;
       if (imageflag) {
@@ -1146,14 +1185,36 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
       if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
           coord[1] >= sublo[1] && coord[1] < subhi[1] &&
           coord[2] >= sublo[2] && coord[2] < subhi[2]) {
-        avec->data_atom(xdata,imagedata,values);
+        avec->data_atom(xdata,imagedata,values,typestr);
+        typestr = utils::utf8_subst(typestr);
         if (id_offset) tag[nlocal-1] += id_offset;
         if (mol_offset) molecule[nlocal-1] += mol_offset;
-        if (type_offset) {
-          type[nlocal-1] += type_offset;
-          if (type[nlocal-1] > ntypes)
-            error->one(FLERR,"Invalid atom type in Atoms section of data file");
+
+        switch (utils::is_type(typestr)) {
+          case 0: {    // numeric
+            int itype = utils::inumeric(FLERR, typestr, true, lmp) + type_offset;
+            if ((itype < 1) || (itype > ntypes))
+              error->one(FLERR, "Invalid atom type {} in {}: {}", itype, location,
+                         utils::trim(buf));
+            type[nlocal - 1] = itype;
+            if (labelflag) type[nlocal - 1] = ilabel[itype - 1];
+            break;
+          }
+          case 1: {    // type label
+            if (!labelmapflag)
+              error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
+            type[nlocal - 1] = lmap->find(typestr, Atom::ATOM);
+            if (type[nlocal - 1] == -1)
+              error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
+            break;
+          }
+          default:    // invalid
+            error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
+            break;
         }
+
+        if (type[nlocal-1] <= 0 || type[nlocal-1] > ntypes)
+          error->one(FLERR,"Invalid atom type {} in {}", location, typestr);
       }
     }
     buf = next + 1;
@@ -1202,41 +1263,64 @@ void Atom::data_vels(int n, char *buf, tagint id_offset)
 ------------------------------------------------------------------------- */
 
 void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset,
-                      int type_offset)
+                      int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Bonds section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Bonds section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty of comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Bonds line is: number(ignored), bond type, atomID 1, atomID 2
+    if (nwords > 0) {
+      if (nwords != 4) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > nbondtypes))
+            error->all(FLERR, "Invalid bond type {} in {}: {}", itype, location, utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::BOND);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) || (atom1 == atom2))
-        error->one(FLERR,"Invalid atom ID in {}: {}", location, utils::trim(buf));
-      if (itype <= 0 || itype > nbondtypes)
-        error->one(FLERR,"Invalid bond type in {}: {}", location, utils::trim(buf));
+        error->all(FLERR,"Invalid atom ID in {}: {}", location, utils::trim(buf));
+      if ((itype <= 0) || (itype > nbondtypes))
+        error->all(FLERR,"Invalid bond type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom1)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1270,37 +1354,60 @@ void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset,
 ------------------------------------------------------------------------- */
 
 void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
-                       int type_offset)
+                       int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2,atom3;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Angles section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Angles section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty or comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        atom3 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Angles line is: number(ignored), angle type, atomID 1, atomID 2, atomID 3
+    if (nwords > 0) {
+      if (nwords != 5) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+      atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
         atom3 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > nangletypes))
+            error->all(FLERR, "Invalid angle type {} in {}: {}", itype, location, utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::ANGLE);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) ||
@@ -1308,7 +1415,7 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
           (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
         error->one(FLERR,"Invalid atom ID in {}: {}", location, utils::trim(buf));
       if (itype <= 0 || itype > nangletypes)
-        error->one(FLERR,"Invalid angle type in {}: {}", location, utils::trim(buf));
+        error->one(FLERR,"Invalid angle type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom2)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1354,39 +1461,63 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
 ------------------------------------------------------------------------- */
 
 void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
-                          int type_offset)
+                          int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2,atom3,atom4;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Dihedrals section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Dihedrals section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty or comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        atom3 = values.next_tagint();
-        atom4 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Dihedrals line is: number(ignored), bond type, atomID 1, atomID 2, atomID 3, atomID 4
+    if (nwords > 0) {
+      if (nwords != 6) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+      atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+      atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
         atom3 += id_offset;
         atom4 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > ndihedraltypes))
+            error->all(FLERR, "Invalid dihedral type {} in {}: {}", itype, location,
+                       utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::DIHEDRAL);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) ||
@@ -1396,7 +1527,7 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
           (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
         error->one(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(buf));
       if (itype <= 0 || itype > ndihedraltypes)
-        error->one(FLERR, "Invalid dihedral type in {}: {}", location, utils::trim(buf));
+        error->one(FLERR, "Invalid dihedral type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom2)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1456,39 +1587,63 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
 ------------------------------------------------------------------------- */
 
 void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset,
-                          int type_offset)
+                          int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2,atom3,atom4;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Impropers section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Impropers section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty or comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        atom3 = values.next_tagint();
-        atom4 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Impropers line is: number(ignored), bond type, atomID 1, atomID 2, atomID 3, atomID 4
+    if (nwords > 0) {
+      if (nwords != 6) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+      atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+      atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
         atom3 += id_offset;
         atom4 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > nimpropertypes))
+            error->all(FLERR, "Invalid improper type {} in {}: {}", itype, location,
+                       utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::IMPROPER);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) ||
@@ -1498,7 +1653,7 @@ void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset,
           (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
         error->one(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(buf));
       if (itype <= 0 || itype > nimpropertypes)
-        error->one(FLERR, "Invalid improper type in {}: {}", location, utils::trim(buf));
+        error->one(FLERR, "Invalid improper type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom2)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1702,30 +1857,64 @@ void Atom::allocate_type_arrays()
    called from reading of data file
    type_offset may be used when reading multiple data files
 ------------------------------------------------------------------------- */
+// clang-format on
 
-void Atom::set_mass(const char *file, int line, const char *str, int type_offset)
+void Atom::set_mass(const char *file, int line, const char *str, int type_offset, int labelflag,
+                    int *ilabel)
 {
-  if (mass == nullptr) error->all(file,line,"Cannot set mass for atom style {}", atom_style);
+  if (mass == nullptr) error->all(file, line, "Cannot set mass for atom style {}", atom_style);
 
   int itype;
   double mass_one;
-  ValueTokenizer values(utils::trim_comment(str));
-  if (values.has_next()) {
-    try {
-      itype = values.next_int() + type_offset;
-      mass_one = values.next_double();
-      if (values.has_next()) throw TokenizerException("Too many tokens", "");
+  auto location = "Masses section of data file";
+  auto values = Tokenizer(str).as_vector();
+  int nwords = values.size();
+  for (std::size_t i = 0; i < values.size(); ++i) {
+    if (utils::strmatch(values[i], "^#")) {
+      nwords = i;
+      break;
+    }
+  }
+  if (nwords != 2) error->all(file, line, "Invalid format in {}: {}", location, str);
+  auto typestr = utils::utf8_subst(values[0]);
 
-      if (itype < 1 || itype > ntypes) throw TokenizerException("Invalid atom type", "");
-      if (mass_one <= 0.0) throw TokenizerException("Invalid mass value", "");
-    } catch (TokenizerException &e) {
-      error->all(file,line,"{} in Masses section of data file: {}", e.what(), utils::trim(str));
+  switch (utils::is_type(typestr)) {
+
+    case 0: {    // numeric
+      itype = utils::inumeric(file, line, typestr, false, lmp);
+      if ((itype < 1) || (itype > ntypes))
+        error->all(file, line, "Invalid atom type {} in {}: {}", itype, location, utils::trim(str));
+      if (labelflag) itype = ilabel[itype - 1];
+      break;
     }
 
-    mass[itype] = mass_one;
-    mass_setflag[itype] = 1;
+    case 1: {    // type label
+      if (!atom->labelmapflag)
+        error->all(file, line, "Invalid atom type in {}: {}", location, utils::trim(str));
+      itype = lmap->find(typestr, Atom::ATOM);
+      if (itype == -1)
+        error->all(file, line, "Unknown atom type {} in {}: {}", typestr, location,
+                   utils::trim(str));
+      break;
+    }
+
+    default:    // invalid
+      itype = -1000000000;
+      error->one(file, line, "Invalid {}: {}", location, utils::trim(str));
+      break;
   }
+  itype += type_offset;
+  mass_one = utils::numeric(file, line, values[1], false, lmp);
+
+  if (itype < 1 || itype > ntypes)
+    error->all(file, line, "Invalid atom type {} in {}: {}", itype, location, utils::trim(str));
+
+  if (mass_one <= 0.0)
+    error->all(file, line, "Invalid mass value {} in {}: {}", mass_one, location, utils::trim(str));
+  mass[itype] = mass_one;
+  mass_setflag[itype] = 1;
 }
+// clang-format off
 
 /* ----------------------------------------------------------------------
    set a mass and flag it as set
@@ -1750,15 +1939,20 @@ void Atom::set_mass(const char *file, int line, int itype, double value)
 
 void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg)
 {
-  if (mass == nullptr) error->all(file,line, "Cannot set atom mass for atom style {}", atom_style);
+  if (mass == nullptr)
+    error->all(file,line, "Cannot set per-type atom mass for atom style {}", atom_style);
 
-  int lo,hi;
-  utils::bounds(file,line,arg[0],1,ntypes,lo,hi,error);
+  char *typestr = utils::expand_type(file, line, arg[0], Atom::ATOM, lmp);
+  if (typestr) arg[0] = typestr;
+
+  int lo, hi;
+  utils::bounds(file, line, arg[0], 1, ntypes, lo, hi, error);
   if ((lo < 1) || (hi > ntypes))
-    error->all(file,line,"Invalid type {} for atom mass {}", arg[1]);
+    error->all(file, line, "Invalid atom type {} for atom mass", arg[0]);
 
-  const double value = utils::numeric(FLERR,arg[1],false,lmp);
-  if (value <= 0.0) error->all(file,line,"Invalid atom mass value {}", value);
+  const double value = utils::numeric(FLERR, arg[1], false, lmp);
+  if (value <= 0.0)
+    error->all(file, line, "Invalid atom mass value {} for type {}", value, arg[0]);
 
   for (int itype = lo; itype <= hi; itype++) {
     mass[itype] = value;
@@ -1828,7 +2022,7 @@ int Atom::shape_consistency(int itype, double &shapex, double &shapey, double &s
   double one[3] = {-1.0, -1.0, -1.0};
   double *shape;
 
-  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( style_match("ellipsoid"));
+  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(style_match("ellipsoid"));
   auto bonus = avec_ellipsoid->bonus;
 
   int flag = 0;
@@ -1891,15 +2085,26 @@ void Atom::add_molecule(int narg, char **arg)
    return -1 if does not exist
 ------------------------------------------------------------------------- */
 
-int Atom::find_molecule(char *id)
+int Atom::find_molecule(const char *id)
 {
   if (id == nullptr) return -1;
-  int imol;
-  for (imol = 0; imol < nmolecule; imol++)
+  for (int imol = 0; imol < nmolecule; imol++)
     if (strcmp(id,molecules[imol]->id) == 0) return imol;
   return -1;
 }
 
+/* ----------------------------------------------------------------------
+   return vector of molecules which match template ID
+------------------------------------------------------------------------- */
+
+std::vector<Molecule *>Atom::get_molecule_by_id(const std::string &id)
+{
+  std::vector<Molecule *> result;
+  for (int imol = 0; imol < nmolecule; ++imol)
+    if (id == molecules[imol]->id) result.push_back(molecules[imol]);
+  return result;
+}
+
 /* ----------------------------------------------------------------------
    add info to current atom ilocal from molecule template onemol and its iatom
    offset = atom ID preceding IDs of atoms in this molecule
@@ -1912,8 +2117,7 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, int ilocal, tagint off
   if (onemol->radiusflag && radius_flag) radius[ilocal] = onemol->radius[iatom];
   if (onemol->rmassflag && rmass_flag) rmass[ilocal] = onemol->rmass[iatom];
   else if (rmass_flag)
-    rmass[ilocal] = 4.0*MY_PI/3.0 *
-      radius[ilocal]*radius[ilocal]*radius[ilocal];
+    rmass[ilocal] = 4.0*MY_PI/3.0 * radius[ilocal]*radius[ilocal]*radius[ilocal];
   if (onemol->bodyflag) {
     body[ilocal] = 0;     // as if a body read from data file
     onemol->avec_body->data_body(ilocal,onemol->nibody,onemol->ndbody,
@@ -1923,10 +2127,8 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, int ilocal, tagint off
 
   // initialize custom per-atom properties to zero if present
 
-  for (int i = 0; i < nivector; ++i)
-    ivector[i][ilocal] = 0;
-  for (int i = 0; i < ndvector; ++i)
-    dvector[i][ilocal] = 0.0;
+  for (int i = 0; i < nivector; ++i) ivector[i][ilocal] = 0;
+  for (int i = 0; i < ndvector; ++i) dvector[i][ilocal] = 0.0;
   for (int i = 0; i < niarray; ++i)
     for (int j = 0; j < icols[i]; ++j)
       iarray[i][ilocal][j] = 0;
@@ -1988,6 +2190,18 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, int ilocal, tagint off
   }
 }
 
+/* ----------------------------------------------------------------------
+   allocate space for type label map
+------------------------------------------------------------------------- */
+
+void Atom::add_label_map()
+{
+  if (lmp->kokkos)
+    error->all(FLERR, "Label maps are currently not supported with Kokkos");
+  labelmapflag = 1;
+  lmap = new LabelMap(lmp,ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes);
+}
+
 /* ----------------------------------------------------------------------
    reorder owned atoms so those in firstgroup appear first
    called by comm->exchange() if atom_modify first group is set
@@ -2683,7 +2897,8 @@ void *Atom::extract(const char *name)
 
   // EFF and AWPMD packages
 
-  if (strcmp(name,"spin") == 0) return (void *) spin;
+  if (strcmp(name,"espin") == 0) return (void *) spin;
+  if (strcmp(name,"spin") == 0) return (void *) spin;  // backward compatibility
   if (strcmp(name,"eradius") == 0) return (void *) eradius;
   if (strcmp(name,"ervel") == 0) return (void *) ervel;
   if (strcmp(name,"erforce") == 0) return (void *) erforce;
@@ -2807,7 +3022,8 @@ int Atom::extract_datatype(const char *name)
   if (strcmp(name,"s0") == 0) return LAMMPS_DOUBLE;
   if (strcmp(name,"x0") == 0) return LAMMPS_DOUBLE_2D;
 
-  if (strcmp(name,"spin") == 0) return LAMMPS_INT;
+  if (strcmp(name,"espin") == 0) return LAMMPS_INT;
+  if (strcmp(name,"spin") == 0) return LAMMPS_INT;   // backwards compatibility
   if (strcmp(name,"eradius") == 0) return LAMMPS_DOUBLE;
   if (strcmp(name,"ervel") == 0) return LAMMPS_DOUBLE;
   if (strcmp(name,"erforce") == 0) return LAMMPS_DOUBLE;
diff --git a/src/atom.h b/src/atom.h
index df43898dbf..70e064c0ff 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -32,6 +32,8 @@ class Atom : protected Pointers {
   enum { DOUBLE, INT, BIGINT };
   enum { GROW = 0, RESTART = 1, BORDER = 2 };
   enum { ATOMIC = 0, MOLECULAR = 1, TEMPLATE = 2 };
+  enum { ATOM = 0, BOND = 1, ANGLE = 2, DIHEDRAL = 3, IMPROPER = 4 };
+  enum { NUMERIC = 0, LABELS = 1 };
   enum { MAP_NONE = 0, MAP_ARRAY = 1, MAP_HASH = 2, MAP_YES = 3 };
 
   // atom counts
@@ -164,9 +166,9 @@ class Atom : protected Pointers {
 
   // AMOEBA package
 
-  int *nspecial15;              // # of 1-5 neighs
-  tagint **special15;           // IDs of 1-5 neighs of each atom
-  int maxspecial15;             // special15[nlocal][maxspecial15]
+  int *nspecial15;       // # of 1-5 neighs
+  tagint **special15;    // IDs of 1-5 neighs of each atom
+  int maxspecial15;      // special15[nlocal][maxspecial15]
 
   // DIELECTRIC package
 
@@ -181,6 +183,7 @@ class Atom : protected Pointers {
   // most are existence flags for per-atom vectors and arrays
   // 1 if variable is used, 0 if not
 
+  int labelmapflag, types_style;
   int sphere_flag, ellipsoid_flag, line_flag, tri_flag, body_flag;
   int peri_flag, electron_flag;
   int wavepacket_flag, sph_flag;
@@ -251,6 +254,10 @@ class Atom : protected Pointers {
   int nmolecule;
   class Molecule **molecules;
 
+  // type label maps
+
+  class LabelMap *lmap;
+
   // extra peratom info in restart file destined for fix & diag
 
   double **extra;
@@ -311,6 +318,7 @@ class Atom : protected Pointers {
   void init();
   void setup();
 
+  std::string get_style();
   AtomVec *style_match(const char *);
   void modify_params(int, char **);
   void tag_check();
@@ -323,18 +331,18 @@ class Atom : protected Pointers {
 
   void deallocate_topology();
 
-  void data_atoms(int, char *, tagint, tagint, int, int, double *);
+  void data_atoms(int, char *, tagint, tagint, int, int, double *, int, int *);
   void data_vels(int, char *, tagint);
-  void data_bonds(int, char *, int *, tagint, int);
-  void data_angles(int, char *, int *, tagint, int);
-  void data_dihedrals(int, char *, int *, tagint, int);
-  void data_impropers(int, char *, int *, tagint, int);
+  void data_bonds(int, char *, int *, tagint, int, int, int *);
+  void data_angles(int, char *, int *, tagint, int, int, int *);
+  void data_dihedrals(int, char *, int *, tagint, int, int, int *);
+  void data_impropers(int, char *, int *, tagint, int, int, int *);
   void data_bonus(int, char *, AtomVec *, tagint);
   void data_bodies(int, char *, AtomVec *, tagint);
   void data_fix_compute_variable(int, int);
 
   virtual void allocate_type_arrays();
-  void set_mass(const char *, int, const char *, int);
+  void set_mass(const char *, int, const char *, int, int, int *);
   void set_mass(const char *, int, int, double);
   void set_mass(const char *, int, int, char **);
   void set_mass(double *);
@@ -344,9 +352,12 @@ class Atom : protected Pointers {
   int shape_consistency(int, double &, double &, double &);
 
   void add_molecule(int, char **);
-  int find_molecule(char *);
+  int find_molecule(const char *);
+  std::vector<Molecule *> get_molecule_by_id(const std::string &);
   void add_molecule_atom(class Molecule *, int, int, tagint);
 
+  void add_label_map();
+
   void first_reorder();
   virtual void sort();
 
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index dbacf2237a..586235d088 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -19,6 +19,7 @@
 #include "error.h"
 #include "fix.h"
 #include "force.h"
+#include "label_map.h"
 #include "math_const.h"
 #include "memory.h"
 #include "modify.h"
@@ -207,7 +208,7 @@ void AtomVec::grow(int n)
   if (n == 0)
     grow_nmax();
   else
-    nmax = MAX(n,nmax);
+    nmax = MAX(n, nmax);
   atom->nmax = nmax;
   if (nmax < 0 || nmax > MAXSMALLINT) error->one(FLERR, "Per-processor system is too big");
 
@@ -1654,7 +1655,8 @@ void AtomVec::create_atom(int itype, double *coord)
    initialize other peratom quantities
 ------------------------------------------------------------------------- */
 
-void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std::string> &values)
+void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std::string> &values,
+                        std::string &extract)
 {
   int m, n, datatype, cols;
   void *pdata;
@@ -1692,6 +1694,10 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std:
     } else if (datatype == Atom::INT) {
       if (cols == 0) {
         int *vec = *((int **) pdata);
+        if (vec == atom->type) {    // custom treatment of atom types
+          extract = values[ivalue++];
+          continue;
+        }
         vec[nlocal] = utils::inumeric(FLERR, values[ivalue++], true, lmp);
       } else {
         int **array = *((int ***) pdata);
@@ -1712,9 +1718,9 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std:
 
   // error checks applicable to all styles
 
-  if (tag[nlocal] <= 0) error->one(FLERR, "Invalid atom ID in Atoms section of data file");
-  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
-    error->one(FLERR, "Invalid atom type in Atoms section of data file");
+  if (tag[nlocal] <= 0)
+    error->one(FLERR, "Invalid atom ID {} in line {} of Atoms section of data file", tag[nlocal],
+               nlocal + 1);
 
   // if needed, modify unpacked values or initialize other peratom values
 
@@ -1806,7 +1812,11 @@ void AtomVec::write_data(FILE *fp, int n, double **buf)
         }
       } else if (datatype == Atom::INT) {
         if (cols == 0) {
-          fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
+          if (atom->types_style == Atom::LABELS &&
+              atom->peratom[mdata_atom.index[nn]].name == "type") {
+            fmt::print(fp, " {}", atom->lmap->typelabel[ubuf(buf[i][j++]).i - 1]);
+          } else
+            fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
         } else {
           for (m = 0; m < cols; m++) fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
         }
@@ -2013,8 +2023,11 @@ int AtomVec::pack_bond(tagint **buf)
 
 void AtomVec::write_bond(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2]);
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS) typestr = atom->lmap->btypelabel[buf[i][0] - 1];
+    fmt::print(fp, "{} {} {} {}\n", index, typestr, buf[i][1], buf[i][2]);
     index++;
   }
 }
@@ -2075,8 +2088,11 @@ int AtomVec::pack_angle(tagint **buf)
 
 void AtomVec::write_angle(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2], buf[i][3]);
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS) typestr = atom->lmap->atypelabel[buf[i][0] - 1];
+    fmt::print(fp, "{} {} {} {} {}\n", index, typestr, buf[i][1], buf[i][2], buf[i][3]);
     index++;
   }
 }
@@ -2135,8 +2151,11 @@ int AtomVec::pack_dihedral(tagint **buf)
 
 void AtomVec::write_dihedral(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2], buf[i][3],
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS) typestr = atom->lmap->dtypelabel[buf[i][0] - 1];
+    fmt::print(fp, "{} {} {} {} {} {}\n", index, typestr, buf[i][1], buf[i][2], buf[i][3],
                buf[i][4]);
     index++;
   }
@@ -2196,8 +2215,11 @@ int AtomVec::pack_improper(tagint **buf)
 
 void AtomVec::write_improper(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2], buf[i][3],
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS) typestr = atom->lmap->itypelabel[buf[i][0] - 1];
+    fmt::print(fp, "{} {} {} {} {} {}\n", index, typestr, buf[i][1], buf[i][2], buf[i][3],
                buf[i][4]);
     index++;
   }
diff --git a/src/atom_vec.h b/src/atom_vec.h
index b8f6202e78..8101eadcc0 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -123,7 +123,7 @@ class AtomVec : protected Pointers {
   virtual void create_atom(int, double *);
   virtual void create_atom_post(int) {}
 
-  virtual void data_atom(double *, imageint, const std::vector<std::string> &);
+  virtual void data_atom(double *, imageint, const std::vector<std::string> &, std::string &);
   virtual void data_atom_post(int) {}
   virtual void data_atom_bonus(int, const std::vector<std::string> &) {}
   virtual void data_body(int, int, int, int *, double *) {}
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index f2eef1d207..0726468c4f 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -118,7 +118,7 @@ void AtomVecBody::process_args(int narg, char **arg)
 #undef BODY_CLASS
 
   } else
-    error->all(FLERR, utils::check_packages_for_style("body", arg[0], lmp).c_str());
+    error->all(FLERR, utils::check_packages_for_style("body", arg[0], lmp));
 
   bptr->avec = this;
   icp = bptr->icp;
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/change_box.cpp b/src/change_box.cpp
index 08af5f11c9..b26d7803ed 100644
--- a/src/change_box.cpp
+++ b/src/change_box.cpp
@@ -46,14 +46,14 @@ void ChangeBox::command(int narg, char **arg)
 
   if (domain->box_exist == 0)
     error->all(FLERR,"Change_box command before simulation box is defined");
-  if (narg < 2) error->all(FLERR,"Illegal change_box command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "change_box", error);
 
   if (comm->me == 0) utils::logmesg(lmp,"Changing box ...\n");
 
   // group
 
   int igroup = group->find(arg[0]);
-  if (igroup == -1) error->all(FLERR,"Could not find change_box group ID");
+  if (igroup == -1) error->all(FLERR,"Could not find change_box group ID {}", arg[0]);
   int groupbit = group->bitmask[igroup];
 
   // parse operation arguments
@@ -70,7 +70,7 @@ void ChangeBox::command(int narg, char **arg)
   while (iarg < narg) {
     if (strcmp(arg[iarg],"x") == 0 || strcmp(arg[iarg],"y") == 0 ||
         strcmp(arg[iarg],"z") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal change_box command");
+      if (iarg+2 > narg) error->all(FLERR, "Illegal change_box {} command: missing argument(s)", arg[iarg]);
       ops[nops].style = XYZ;
       if (strcmp(arg[iarg],"x") == 0) ops[nops].dim = X;
       else if (strcmp(arg[iarg],"y") == 0) ops[nops].dim = Y;
@@ -80,7 +80,7 @@ void ChangeBox::command(int narg, char **arg)
         error->all(FLERR,"Cannot change_box in z dimension for 2d simulation");
 
       if (strcmp(arg[iarg+1],"final") == 0) {
-        if (iarg+4 > narg) error->all(FLERR,"Illegal change_box command");
+        if (iarg+4 > narg) error->all(FLERR, "Illegal change_box {} final command: missing argument(s)", arg[iarg]);
         ops[nops].flavor = FINAL;
         ops[nops].flo = utils::numeric(FLERR,arg[iarg+2],false,lmp);
         ops[nops].fhi = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -88,7 +88,7 @@ void ChangeBox::command(int narg, char **arg)
         nops++;
         iarg += 4;
       } else if (strcmp(arg[iarg+1],"delta") == 0) {
-        if (iarg+4 > narg) error->all(FLERR,"Illegal change_box command");
+        if (iarg+4 > narg) error->all(FLERR, "Illegal change_box {} delta command: missing argument(s)", arg[iarg]);
         ops[nops].flavor = DELTA;
         ops[nops].dlo = utils::numeric(FLERR,arg[iarg+2],false,lmp);
         ops[nops].dhi = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -96,7 +96,7 @@ void ChangeBox::command(int narg, char **arg)
         nops++;
         iarg += 4;
       } else if (strcmp(arg[iarg+1],"scale") == 0) {
-        if (iarg+3 > narg) error->all(FLERR,"Illegal change_box command");
+        if (iarg+3 > narg) error->all(FLERR, "Illegal change_box {} scale command: missing argument(s)", arg[iarg]);
         ops[nops].flavor = SCALE;
         ops[nops].scale = utils::numeric(FLERR,arg[iarg+2],false,lmp);
         ops[nops].vdim1 = ops[nops].vdim2 = -1;
@@ -112,11 +112,11 @@ void ChangeBox::command(int narg, char **arg)
         else ops[nops-1].vdim1 = ops[nops].dim;
         iarg += 2;
 
-      } else error->all(FLERR,"Illegal change_box command");
+      } else error->all(FLERR, "Unknown change_box {} argument: {}", arg[iarg], arg[iarg+1]);
 
     } else if (strcmp(arg[iarg],"xy") == 0 || strcmp(arg[iarg],"xz") == 0 ||
         strcmp(arg[iarg],"yz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal change_box command");
+      if (iarg+2 > narg) error->all(FLERR, "Illegal change_box {} command: missing argument(s)", arg[iarg]);
       ops[nops].style = TILT;
       if (strcmp(arg[iarg],"xy") == 0) ops[nops].dim = XY;
       else if (strcmp(arg[iarg],"xz") == 0) ops[nops].dim = XZ;
@@ -126,21 +126,21 @@ void ChangeBox::command(int narg, char **arg)
         error->all(FLERR,"Cannot change_box in xz or yz for 2d simulation");
 
       if (strcmp(arg[iarg+1],"final") == 0) {
-        if (iarg+3 > narg) error->all(FLERR,"Illegal change_box command");
+        if (iarg+3 > narg) error->all(FLERR, "Illegal change_box {} final command: missing argument(s)", arg[iarg]);
         ops[nops].flavor = FINAL;
         ops[nops].ftilt = utils::numeric(FLERR,arg[iarg+2],false,lmp);
         nops++;
         iarg += 3;
       } else if (strcmp(arg[iarg+1],"delta") == 0) {
-        if (iarg+3 > narg) error->all(FLERR,"Illegal change_box command");
+        if (iarg+3 > narg) error->all(FLERR, "Illegal change_box {} delta command: missing argument(s)", arg[iarg]);
         ops[nops].flavor = DELTA;
         ops[nops].dtilt = utils::numeric(FLERR,arg[iarg+2],false,lmp);
         nops++;
         iarg += 3;
-      } else error->all(FLERR,"Illegal change_box command");
+      } else error->all(FLERR, "Unknown change_box {} argument: {}", arg[iarg], arg[iarg+1]);
 
     } else if (strcmp(arg[iarg],"boundary") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal change_box command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "change_box boundary", error);
       ops[nops].style = BOUNDARY;
       ops[nops].boundindex = iarg+1;
       nops++;
@@ -157,7 +157,6 @@ void ChangeBox::command(int narg, char **arg)
       iarg += 1;
 
     } else if (strcmp(arg[iarg],"set") == 0) {
-      if (iarg+1 > narg) error->all(FLERR,"Illegal change_box command");
       ops[nops].style = SET;
       nops++;
       iarg += 1;
@@ -170,7 +169,7 @@ void ChangeBox::command(int narg, char **arg)
     } else break;
   }
 
-  if (nops == 0) error->all(FLERR,"Illegal change_box command");
+  if (nops == 0) error->all(FLERR, "Unknown change_box keyword: {}", arg[iarg]);
 
   // move_atoms = 1 if need to move atoms to new procs after box changes
   // anything other than ORTHO or TRICLINIC may cause atom movement
@@ -393,19 +392,19 @@ void ChangeBox::command(int narg, char **arg)
 
 void ChangeBox::options(int narg, char **arg)
 {
-  if (narg < 0) error->all(FLERR,"Illegal change_box command");
+  if (narg < 0) utils::missing_cmd_args(FLERR, "change_box", error);
 
   scaleflag = 1;
 
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"units") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal change_box command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "change_box units", error);
       if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
       else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
-      else error->all(FLERR,"Illegal change_box command");
+      else error->all(FLERR, "Invalid change_box units argument: {}", arg[iarg+1]);
       iarg += 2;
-    } else error->all(FLERR,"Illegal change_box command");
+    } else error->all(FLERR,"Unknown change_box keyword: {}", arg[iarg]);
   }
 }
 
diff --git a/src/comm.cpp b/src/comm.cpp
index 9f46031185..402cf8c7fb 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -222,18 +222,18 @@ void Comm::init()
   if (force->bond) maxreverse = MAX(maxreverse,force->bond->comm_reverse);
 
   for (const auto &fix : fix_list) {
-    maxforward = MAX(maxforward,fix->comm_forward);
-    maxreverse = MAX(maxreverse,fix->comm_reverse);
+    maxforward = MAX(maxforward, fix->comm_forward);
+    maxreverse = MAX(maxreverse, fix->comm_reverse);
   }
 
-  for (int i = 0; i < modify->ncompute; i++) {
-    maxforward = MAX(maxforward,modify->compute[i]->comm_forward);
-    maxreverse = MAX(maxreverse,modify->compute[i]->comm_reverse);
+  for (const auto &compute : modify->get_compute_list()) {
+    maxforward = MAX(maxforward,compute->comm_forward);
+    maxreverse = MAX(maxreverse,compute->comm_reverse);
   }
 
-  for (int i = 0; i < output->ndump; i++) {
-    maxforward = MAX(maxforward,output->dump[i]->comm_forward);
-    maxreverse = MAX(maxreverse,output->dump[i]->comm_reverse);
+  for (const auto &dump: output->get_dump_list()) {
+    maxforward = MAX(maxforward,dump->comm_forward);
+    maxreverse = MAX(maxreverse,dump->comm_reverse);
   }
 
   if (force->newton == 0) maxreverse = 0;
@@ -247,8 +247,7 @@ void Comm::init()
   maxexchange_atom = atom->avec->maxexchange;
 
   maxexchange_fix_dynamic = 0;
-  for (const auto &fix : fix_list)
-    if (fix->maxexchange_dynamic) maxexchange_fix_dynamic = 1;
+  for (const auto &fix : fix_list) if (fix->maxexchange_dynamic) maxexchange_fix_dynamic = 1;
 
   if ((mode == Comm::MULTI) && (neighbor->style != Neighbor::MULTI))
     error->all(FLERR,"Cannot use comm mode multi without multi-style neighbor lists");
@@ -270,8 +269,7 @@ void Comm::init()
 void Comm::init_exchange()
 {
   maxexchange_fix = 0;
-  for (const auto &fix : modify->get_fix_list())
-    maxexchange_fix += fix->maxexchange;
+  for (const auto &fix : modify->get_fix_list()) maxexchange_fix += fix->maxexchange;
 
   maxexchange = maxexchange_atom + maxexchange_fix;
   bufextra = maxexchange + BUFEXTRA;
@@ -284,12 +282,12 @@ void Comm::init_exchange()
 
 void Comm::modify_params(int narg, char **arg)
 {
-  if (narg < 1) error->all(FLERR,"Illegal comm_modify command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "comm_modify", error);
 
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"mode") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify mode", error);
       if (strcmp(arg[iarg+1],"single") == 0) {
         // need to reset cutghostuser when switching comm mode
         if (mode == Comm::MULTI) cutghostuser = 0.0;
@@ -313,26 +311,25 @@ void Comm::modify_params(int narg, char **arg)
         if (mode == Comm::MULTI) cutghostuser = 0.0;
         memory->destroy(cutusermulti);
         mode = Comm::MULTIOLD;
-      } else error->all(FLERR,"Illegal comm_modify command");
+      } else error->all(FLERR,"Unknown comm_modify mode argument: {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"group") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify group", error);
       bordergroup = group->find(arg[iarg+1]);
       if (bordergroup < 0)
-        error->all(FLERR,"Invalid group in comm_modify command");
-      if (bordergroup && (atom->firstgroupname == nullptr ||
-                          strcmp(arg[iarg+1],atom->firstgroupname) != 0))
-        error->all(FLERR,"Comm_modify group != atom_modify first group");
+        error->all(FLERR, "Invalid comm_modify keyword: group {} not found", arg[iarg+1]);
+      if (bordergroup && ((atom->firstgroupname == nullptr) || strcmp(arg[iarg+1],atom->firstgroupname) != 0))
+        error->all(FLERR, "Comm_modify group != atom_modify first group: {}", atom->firstgroupname);
       iarg += 2;
     } else if (strcmp(arg[iarg],"cutoff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify cutoff", error);
       if (mode == Comm::MULTI)
         error->all(FLERR, "Use cutoff/multi keyword to set cutoff in multi mode");
       if (mode == Comm::MULTIOLD)
         error->all(FLERR, "Use cutoff/multi/old keyword to set cutoff in multi mode");
       cutghostuser = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (cutghostuser < 0.0)
-        error->all(FLERR,"Invalid cutoff in comm_modify command");
+        error->all(FLERR,"Invalid cutoff {} in comm_modify command", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"cutoff/multi") == 0) {
       int i,nlo,nhi;
@@ -357,7 +354,7 @@ void Comm::modify_params(int narg, char **arg)
       cut = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       cutghostuser = MAX(cutghostuser,cut);
       if (cut < 0.0)
-        error->all(FLERR,"Invalid cutoff in comm_modify command");
+        error->all(FLERR,"Invalid cutoff {} in comm_modify command", arg[iarg+2]);
       // collections use 1-based indexing externally and 0-based indexing internally
       for (i=nlo; i<=nhi; ++i)
         cutusermulti[i-1] = cut;
@@ -372,8 +369,7 @@ void Comm::modify_params(int narg, char **arg)
       if (domain->box_exist == 0)
         error->all(FLERR, "Cannot set cutoff/multi before simulation box is defined");
       const int ntypes = atom->ntypes;
-      if (iarg+3 > narg)
-        error->all(FLERR,"Illegal comm_modify command");
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "comm_modify cutoff/multi/old", error);
       if (cutusermultiold == nullptr) {
         memory->create(cutusermultiold,ntypes+1,"comm:cutusermultiold");
         for (i=0; i < ntypes+1; ++i)
@@ -383,7 +379,7 @@ void Comm::modify_params(int narg, char **arg)
       cut = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       cutghostuser = MAX(cutghostuser,cut);
       if (cut < 0.0)
-        error->all(FLERR,"Invalid cutoff in comm_modify command");
+        error->all(FLERR,"Invalid cutoff {} in comm_modify command", arg[iarg+2]);
       for (i=nlo; i<=nhi; ++i)
         cutusermultiold[i] = cut;
       iarg += 3;
@@ -393,10 +389,10 @@ void Comm::modify_params(int narg, char **arg)
       multi_reduce = 1;
       iarg += 1;
     } else if (strcmp(arg[iarg],"vel") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify vel", error);
       ghost_velocity = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
-    } else error->all(FLERR,"Illegal comm_modify command");
+    } else error->all(FLERR,"Unknown comm_modify keyword: {}", arg[iarg]);
   }
 }
 
diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp
index 226e0cd646..75e73d280d 100644
--- a/src/compute_angmom_chunk.cpp
+++ b/src/compute_angmom_chunk.cpp
@@ -185,11 +185,8 @@ void ComputeAngmomChunk::lock_enable()
 
 void ComputeAngmomChunk::lock_disable()
 {
-  int icompute = modify->find_compute(idchunk);
-  if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
-    cchunk->lockcount--;
-  }
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (cchunk) cchunk->lockcount--;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp
index ee362927cf..911f6f58ac 100644
--- a/src/compute_centroid_stress_atom.cpp
+++ b/src/compute_centroid_stress_atom.cpp
@@ -36,12 +36,13 @@ using namespace LAMMPS_NS;
 enum { NOBIAS, BIAS };
 
 static const char cite_centroid_angle_improper_dihedral[] =
-    "compute centroid/stress/atom for angles, impropers and dihedrals:\n\n"
-    "@article{PhysRevE.99.051301,\n"
-    " title = {Application of atomic stress to compute heat flux via molecular dynamics for "
-    "systems with many-body interactions},\n"
+    "compute centroid/stress/atom for angles, impropers and dihedrals: "
+    "doi:10.1103/PhysRevE.99.051301\n\n"
+    "@article{Surblys2019,\n"
+    " title = {Application of Atomic Stress to Compute Heat Flux via Molecular\n"
+    "    Dynamics for Systems With Many-Body Interactions},\n"
     " author = {Surblys, Donatas and Matsubara, Hiroki and Kikugawa, Gota and Ohara, Taku},\n"
-    " journal = {Physical Review E},\n"
+    " journal = {Physical Review~E},\n"
     " volume = {99},\n"
     " issue = {5},\n"
     " pages = {051301},\n"
@@ -51,12 +52,12 @@ static const char cite_centroid_angle_improper_dihedral[] =
     "}\n\n";
 
 static const char cite_centroid_shake_rigid[] =
-    "compute centroid/stress/atom for constrained dynamics:\n\n"
-    "@article{doi:10.1063/5.0070930,\n"
+    "compute centroid/stress/atom for constrained dynamics: doi:10.1063/5.0070930\n\n"
+    "@article{Surblys2021,\n"
     " author = {Surblys, Donatas and Matsubara, Hiroki and Kikugawa, Gota and Ohara, Taku},\n"
     " journal = {Journal of Applied Physics},\n"
-    " title = {Methodology and meaning of computing heat flux via atomic stress in systems with "
-    "constraint dynamics},\n"
+    " title = {Methodology and Meaning of Computing Heat Flux via Atomic Stress in Systems with\n"
+    "    Constraint Dynamics},\n"
     " volume = {130},\n"
     " number = {21},\n"
     " pages = {215104},\n"
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index 4bc92ea476..ccd5da433f 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_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp
index 3781e83aa7..34f39413f3 100644
--- a/src/compute_chunk_spread_atom.cpp
+++ b/src/compute_chunk_spread_atom.cpp
@@ -89,21 +89,21 @@ ComputeChunkSpreadAtom(LAMMPS *lmp, int narg, char **arg) :
 
   for (int i = 0; i < nvalues; i++) {
     if (which[i] == ArgInfo::COMPUTE) {
-      int icompute = modify->find_compute(ids[i]);
-      if (icompute < 0)
-        error->all(FLERR,"Compute ID for compute chunk/spread/atom does not exist");
+      auto icompute = modify->get_compute_by_id(ids[i]);
+      if (!icompute)
+        error->all(FLERR,"Compute ID {} for compute chunk/spread/atom does not exist", ids[i]);
 
-      if (!utils::strmatch(modify->compute[icompute]->style,"/chunk$"))
+      if (!utils::strmatch(icompute->style,"/chunk$"))
         error->all(FLERR,"Compute for compute chunk/spread/atom "
                    "does not calculate per-chunk values");
 
       if (argindex[i] == 0) {
-        if (!modify->compute[icompute]->vector_flag)
+        if (!icompute->vector_flag)
           error->all(FLERR,"Compute chunk/spread/atom compute does not calculate global vector");
       } else {
-        if (!modify->compute[icompute]->array_flag)
+        if (!icompute->array_flag)
           error->all(FLERR,"Compute chunk/spread/atom compute does not calculate global array");
-        if (argindex[i] > modify->compute[icompute]->size_array_cols)
+        if (argindex[i] > icompute->size_array_cols)
           error->all(FLERR,"Compute chunk/spread/atom compute array is accessed out-of-range");
       }
 
@@ -164,14 +164,13 @@ void ComputeChunkSpreadAtom::init()
     if (which[m] == ArgInfo::COMPUTE) {
       int icompute = modify->find_compute(ids[m]);
       if (icompute < 0)
-        error->all(FLERR,"Compute ID for compute chunk/spread/atom "
-                   "does not exist");
+        error->all(FLERR,"Compute ID {} for compute chunk/spread/atom does not exist", ids[m]);
       value2index[m] = icompute;
 
     } else if (which[m] == ArgInfo::FIX) {
       int ifix = modify->find_fix(ids[m]);
       if (ifix < 0)
-        error->all(FLERR,"Fix ID for compute chunk/spread/atom does not exist");
+        error->all(FLERR,"Fix ID {} for compute chunk/spread/atom does not exist", ids[m]);
       value2index[m] = ifix;
     }
   }
@@ -181,12 +180,11 @@ void ComputeChunkSpreadAtom::init()
 
 void ComputeChunkSpreadAtom::init_chunk()
 {
-  int icompute = modify->find_compute(idchunk);
-  if (icompute < 0)
-    error->all(FLERR,"Chunk/atom compute does not exist for compute chunk/spread/atom");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (!cchunk)
+    error->all(FLERR,"Chunk/atom compute does not exist for compute chunk/spread/atom {}", idchunk);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
-    error->all(FLERR,"Compute chunk/spread/atom does not use chunk/atom compute");
+    error->all(FLERR,"Compute chunk/spread/atom {} does not use chunk/atom compute", idchunk);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp
index 8124a7dccd..7a1308366e 100644
--- a/src/compute_com_chunk.cpp
+++ b/src/compute_com_chunk.cpp
@@ -75,7 +75,7 @@ void ComputeCOMChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for compute com/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute com/chunk does not use chunk/atom compute");
 }
@@ -180,7 +180,7 @@ void ComputeCOMChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp
index f1afcc01fd..3517fb1781 100644
--- a/src/compute_dipole_chunk.cpp
+++ b/src/compute_dipole_chunk.cpp
@@ -94,7 +94,7 @@ void ComputeDipoleChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute dipole/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute dipole/chunk does not use chunk/atom compute");
 
@@ -232,7 +232,7 @@ void ComputeDipoleChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_displace_atom.cpp b/src/compute_displace_atom.cpp
index 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_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp
index f79325274f..8dd28ca4e6 100644
--- a/src/compute_gyration_chunk.cpp
+++ b/src/compute_gyration_chunk.cpp
@@ -95,7 +95,7 @@ void ComputeGyrationChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute gyration/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute gyration/chunk does not use chunk/atom compute");
 }
@@ -286,7 +286,7 @@ void ComputeGyrationChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp
index ceca61c1b7..275ef66071 100644
--- a/src/compute_inertia_chunk.cpp
+++ b/src/compute_inertia_chunk.cpp
@@ -74,7 +74,7 @@ void ComputeInertiaChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute inertia/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute inertia/chunk does not use chunk/atom compute");
 }
@@ -189,7 +189,7 @@ void ComputeInertiaChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_msd.cpp b/src/compute_msd.cpp
index 9fbaa603ec..90d8f47b7a 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"
@@ -45,15 +45,15 @@ ComputeMSD::ComputeMSD(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, a
   int iarg = 3;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "com") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute msd command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "compute msd com", error);
       comflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "average") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal compute msd command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "compute msd average", error);
       avflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else
-      error->all(FLERR, "Illegal compute msd command");
+      error->all(FLERR, "Unknown compute msd keyword: {}", arg[iarg]);
   }
 
   if (group->dynamic[igroup])
@@ -63,8 +63,8 @@ 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 +127,7 @@ 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..14f8786db5 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])));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -85,7 +85,7 @@ void ComputeMSDChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for compute msd/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute msd/chunk does not use chunk/atom compute");
 
@@ -93,7 +93,7 @@ void ComputeMSDChunk::init()
   // if firstflag, will be created in setup()
 
   if (!firstflag) {
-    fix = dynamic_cast<FixStore *>( modify->get_fix_by_id(id_fix));
+    fix = dynamic_cast<FixStoreGlobal *>(modify->get_fix_by_id(id_fix));
     if (!fix) error->all(FLERR,"Could not find compute msd/chunk fix with ID {}", id_fix);
   }
 }
@@ -235,7 +235,7 @@ void ComputeMSDChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_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_omega_chunk.cpp b/src/compute_omega_chunk.cpp
index bf00dda6a8..0378fa19ef 100644
--- a/src/compute_omega_chunk.cpp
+++ b/src/compute_omega_chunk.cpp
@@ -81,7 +81,7 @@ void ComputeOmegaChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute omega/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute omega/chunk does not use chunk/atom compute");
 }
@@ -313,7 +313,7 @@ void ComputeOmegaChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_pair_local.cpp b/src/compute_pair_local.cpp
index 708b31c370..3176bb667b 100644
--- a/src/compute_pair_local.cpp
+++ b/src/compute_pair_local.cpp
@@ -68,7 +68,7 @@ ComputePairLocal::ComputePairLocal(LAMMPS *lmp, int narg, char **arg) :
       pstyle[nvalues++] = DZ;
     else if (arg[iarg][0] == 'p') {
       int n = atoi(&arg[iarg][1]);
-      if (n <= 0) error->all(FLERR, "Invalid keyword in compute pair/local command");
+      if (n <= 0) error->all(FLERR, "Invalid keyword {} in compute pair/local command", arg[iarg]);
       pstyle[nvalues] = PN;
       pindex[nvalues++] = n - 1;
 
diff --git a/src/compute_pe_atom.cpp b/src/compute_pe_atom.cpp
index a627e133e5..b1b62ec16d 100644
--- a/src/compute_pe_atom.cpp
+++ b/src/compute_pe_atom.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -13,30 +12,31 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_pe_atom.h"
-#include <cstring>
-#include "atom.h"
-#include "update.h"
-#include "comm.h"
-#include "force.h"
-#include "pair.h"
-#include "bond.h"
+
 #include "angle.h"
+#include "atom.h"
+#include "bond.h"
+#include "comm.h"
 #include "dihedral.h"
+#include "error.h"
+#include "force.h"
 #include "improper.h"
 #include "kspace.h"
-#include "modify.h"
 #include "memory.h"
-#include "error.h"
+#include "modify.h"
+#include "pair.h"
+#include "update.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
 ComputePEAtom::ComputePEAtom(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg),
-  energy(nullptr)
+    Compute(lmp, narg, arg), energy(nullptr)
 {
-  if (narg < 3) error->all(FLERR,"Illegal compute pe/atom command");
+  if (narg < 3) error->all(FLERR, "Illegal compute pe/atom command");
 
   peratom_flag = 1;
   size_peratom_cols = 0;
@@ -56,14 +56,22 @@ ComputePEAtom::ComputePEAtom(LAMMPS *lmp, int narg, char **arg) :
     fixflag = 0;
     int iarg = 3;
     while (iarg < narg) {
-      if (strcmp(arg[iarg],"pair") == 0) pairflag = 1;
-      else if (strcmp(arg[iarg],"bond") == 0) bondflag = 1;
-      else if (strcmp(arg[iarg],"angle") == 0) angleflag = 1;
-      else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1;
-      else if (strcmp(arg[iarg],"improper") == 0) improperflag = 1;
-      else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1;
-      else if (strcmp(arg[iarg],"fix") == 0) fixflag = 1;
-      else error->all(FLERR,"Illegal compute pe/atom command");
+      if (strcmp(arg[iarg], "pair") == 0)
+        pairflag = 1;
+      else if (strcmp(arg[iarg], "bond") == 0)
+        bondflag = 1;
+      else if (strcmp(arg[iarg], "angle") == 0)
+        angleflag = 1;
+      else if (strcmp(arg[iarg], "dihedral") == 0)
+        dihedralflag = 1;
+      else if (strcmp(arg[iarg], "improper") == 0)
+        improperflag = 1;
+      else if (strcmp(arg[iarg], "kspace") == 0)
+        kspaceflag = 1;
+      else if (strcmp(arg[iarg], "fix") == 0)
+        fixflag = 1;
+      else
+        error->all(FLERR, "Illegal compute pe/atom command");
       iarg++;
     }
   }
@@ -86,7 +94,7 @@ void ComputePEAtom::compute_peratom()
 
   invoked_peratom = update->ntimestep;
   if (update->eflag_atom != invoked_peratom)
-    error->all(FLERR,"Per-atom energy was not tallied on needed timestep");
+    error->all(FLERR, "Per-atom energy was not tallied on needed timestep");
 
   // grow local energy array if necessary
   // needs to be atom->nmax in length
@@ -94,7 +102,7 @@ void ComputePEAtom::compute_peratom()
   if (atom->nmax > nmax) {
     memory->destroy(energy);
     nmax = atom->nmax;
-    memory->create(energy,nmax,"pe/atom:energy");
+    memory->create(energy, nmax, "pe/atom:energy");
     vector_atom = energy;
   }
 
@@ -153,13 +161,11 @@ void ComputePEAtom::compute_peratom()
   // add in per-atom contributions from relevant fixes
   // always only for owned atoms, not ghost
 
-  if (fixflag && modify->n_energy_atom)
-    modify->energy_atom(nlocal,energy);
+  if (fixflag && modify->n_energy_atom) modify->energy_atom(nlocal, energy);
 
   // communicate ghost energy between neighbor procs
 
-  if (force->newton || (force->kspace && force->kspace->tip4pflag))
-    comm->reverse_comm(this);
+  if (force->newton || (force->kspace && force->kspace->tip4pflag)) comm->reverse_comm(this);
 
   // zero energy of atoms not in group
   // only do this after comm since ghost contributions must be included
@@ -174,7 +180,7 @@ void ComputePEAtom::compute_peratom()
 
 int ComputePEAtom::pack_reverse_comm(int n, int first, double *buf)
 {
-  int i,m,last;
+  int i, m, last;
 
   m = 0;
   last = first + n;
@@ -186,7 +192,7 @@ int ComputePEAtom::pack_reverse_comm(int n, int first, double *buf)
 
 void ComputePEAtom::unpack_reverse_comm(int n, int *list, double *buf)
 {
-  int i,j,m;
+  int i, j, m;
 
   m = 0;
   for (i = 0; i < n; i++) {
@@ -201,6 +207,6 @@ void ComputePEAtom::unpack_reverse_comm(int n, int *list, double *buf)
 
 double ComputePEAtom::memory_usage()
 {
-  double bytes = (double)nmax * sizeof(double);
+  double bytes = (double) nmax * sizeof(double);
   return bytes;
 }
diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index ad14b552a4..53ac58e505 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -202,7 +202,7 @@ void ComputePressure::init()
     vptr = new double*[nvirial];
     nvirial = 0;
     if (pairhybridflag && force->pair) {
-      auto ph = dynamic_cast<PairHybrid *>( force->pair);
+      auto ph = dynamic_cast<PairHybrid *>(force->pair);
       ph->no_virial_fdotr_compute = 1;
       vptr[nvirial++] = pairhybrid->virial;
     }
diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp
index 606da288de..e2b0c1e422 100644
--- a/src/compute_property_atom.cpp
+++ b/src/compute_property_atom.cpp
@@ -39,7 +39,7 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
   Compute(lmp, narg, arg),
   index(nullptr), colindex(nullptr), pack_choice(nullptr)
 {
-  if (narg < 4) error->all(FLERR,"Illegal compute property/atom command");
+  if (narg < 4)  utils::missing_cmd_args(FLERR, "compute property/atom", error);
 
   peratom_flag = 1;
   nvalues = narg - 3;
@@ -52,6 +52,10 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
   pack_choice = new FnPtrPack[nvalues];
   index = new int[nvalues];
   colindex = new int[nvalues];
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
 
   int i;
   for (int iarg = 3; iarg < narg; iarg++) {
@@ -61,8 +65,7 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
       pack_choice[i] = &ComputePropertyAtom::pack_id;
     } else if (strcmp(arg[iarg],"mol") == 0) {
       if (!atom->molecule_flag)
-        error->all(FLERR,"Compute property/atom for "
-                   "atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_molecule;
     } else if (strcmp(arg[iarg],"proc") == 0) {
       pack_choice[i] = &ComputePropertyAtom::pack_proc;
@@ -123,217 +126,204 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
 
     } else if (strcmp(arg[iarg],"q") == 0) {
       if (!atom->q_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_q;
     } else if (strcmp(arg[iarg],"mux") == 0) {
       if (!atom->mu_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_mux;
     } else if (strcmp(arg[iarg],"muy") == 0) {
       if (!atom->mu_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_muy;
     } else if (strcmp(arg[iarg],"muz") == 0) {
       if (!atom->mu_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_muz;
     } else if (strcmp(arg[iarg],"mu") == 0) {
       if (!atom->mu_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_mu;
 
     // pack magnetic variables
 
     } else if (strcmp(arg[iarg],"spx") == 0) {
       if (!atom->sp_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_spx;
     } else if (strcmp(arg[iarg],"spy") == 0) {
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       if (!atom->sp_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_spy;
     } else if (strcmp(arg[iarg],"spz") == 0) {
       if (!atom->sp_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_spz;
     } else if (strcmp(arg[iarg],"sp") == 0) {
       if (!atom->sp_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_sp;
     } else if (strcmp(arg[iarg],"fmx") == 0) {
       if (!atom->sp_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_fmx;
     } else if (strcmp(arg[iarg],"fmy") == 0) {
       if (!atom->sp_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_fmy;
     } else if (strcmp(arg[iarg],"fmz") == 0) {
       if (!atom->sp_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_fmz;
 
     // bond count
 
     } else if (strcmp(arg[iarg],"nbonds") == 0) {
       if (!atom->molecule_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_nbonds;
 
     // finite-size particles
 
     } else if (strcmp(arg[iarg],"radius") == 0) {
       if (!atom->radius_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_radius;
     } else if (strcmp(arg[iarg],"diameter") == 0) {
       if (!atom->radius_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_diameter;
     } else if (strcmp(arg[iarg],"omegax") == 0) {
       if (!atom->omega_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_omegax;
     } else if (strcmp(arg[iarg],"omegay") == 0) {
       if (!atom->omega_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_omegay;
     } else if (strcmp(arg[iarg],"omegaz") == 0) {
       if (!atom->omega_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_omegaz;
     } else if (strcmp(arg[iarg],"angmomx") == 0) {
       if (!atom->angmom_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_angmomx;
     } else if (strcmp(arg[iarg],"angmomy") == 0) {
       if (!atom->angmom_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_angmomy;
     } else if (strcmp(arg[iarg],"angmomz") == 0) {
       if (!atom->angmom_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_angmomz;
 
     } else if (strcmp(arg[iarg],"shapex") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_ellipsoid)
+        error->all(FLERR,"Compute property/atom {} requires atom style ellipsoid", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_shapex;
     } else if (strcmp(arg[iarg],"shapey") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_ellipsoid)
+        error->all(FLERR,"Compute property/atom {} requires atom style ellipsoid", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_shapey;
     } else if (strcmp(arg[iarg],"shapez") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_ellipsoid)
+        error->all(FLERR,"Compute property/atom {} requires atom style ellipsoid", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_shapez;
 
     } else if (strcmp(arg[iarg],"quatw") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
       if (!avec_ellipsoid && !avec_body && !atom->quat_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_quatw;
     } else if (strcmp(arg[iarg],"quati") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
       if (!avec_ellipsoid && !avec_body && !atom->quat_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_quati;
     } else if (strcmp(arg[iarg],"quatj") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
       if (!avec_ellipsoid && !avec_body && !atom->quat_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_quatj;
     } else if (strcmp(arg[iarg],"quatk") == 0) {
-      avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-      avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
       if (!avec_ellipsoid && !avec_body && !atom->quat_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_quatk;
 
     } else if (strcmp(arg[iarg],"tqx") == 0) {
       if (!atom->torque_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_tqx;
     } else if (strcmp(arg[iarg],"tqy") == 0) {
       if (!atom->torque_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_tqy;
     } else if (strcmp(arg[iarg],"tqz") == 0) {
       if (!atom->torque_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+        error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_tqz;
 
     } else if (strcmp(arg[iarg],"end1x") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-      if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_line)
+        error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_end1x;
     } else if (strcmp(arg[iarg],"end1y") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-      if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_line)
+        error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_end1y;
     } else if (strcmp(arg[iarg],"end1z") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-      if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_line)
+        error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_end1z;
     } else if (strcmp(arg[iarg],"end2x") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-      if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_line)
+        error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_end2x;
     } else if (strcmp(arg[iarg],"end2y") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-      if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_line)
+        error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_end2y;
     } else if (strcmp(arg[iarg],"end2z") == 0) {
-      avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-      if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_line)
+        error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_end2z;
 
     } else if (strcmp(arg[iarg],"corner1x") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner1x;
     } else if (strcmp(arg[iarg],"corner1y") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner1y;
     } else if (strcmp(arg[iarg],"corner1z") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner1z;
     } else if (strcmp(arg[iarg],"corner2x") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner2x;
-
     } else if (strcmp(arg[iarg],"corner2y") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner2y;
     } else if (strcmp(arg[iarg],"corner2z") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner2z;
     } else if (strcmp(arg[iarg],"corner3x") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner3x;
     } else if (strcmp(arg[iarg],"corner3y") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner3y;
     } else if (strcmp(arg[iarg],"corner3z") == 0) {
-      avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-      if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
+      if (!avec_tri)
+        error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_corner3z;
 
-    } else if (strcmp(arg[iarg],"nbonds") == 0) {
-      if (!atom->molecule_flag)
-        error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
-      pack_choice[i] = &ComputePropertyAtom::pack_nbonds;
-
     // custom per-atom vector or array
 
     } else if (utils::strmatch(arg[iarg],"^[id]2?_")) {
@@ -386,7 +376,8 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
     } else {
       index[i] = atom->avec->property_atom(arg[iarg]);
       if (index[i] < 0)
-        error->all(FLERR,"Invalid keyword in compute property/atom command");
+        error->all(FLERR,"Invalid keyword {} for atom style {} in compute property/atom command ",
+                   atom->get_style(), arg[iarg]);
       pack_choice[i] = &ComputePropertyAtom::pack_atom_style;
     }
   }
@@ -398,9 +389,9 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
 
 ComputePropertyAtom::~ComputePropertyAtom()
 {
-  delete [] pack_choice;
-  delete [] index;
-  delete [] colindex;
+  delete[] pack_choice;
+  delete[] index;
+  delete[] colindex;
   memory->destroy(vector_atom);
   memory->destroy(array_atom);
 }
@@ -409,10 +400,10 @@ ComputePropertyAtom::~ComputePropertyAtom()
 
 void ComputePropertyAtom::init()
 {
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-  avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+  avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
   // NOTE: could reset custom vector/array indices here, like dump custom does
   //       in case have been deleted
diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp
index 3154e01516..46914ca358 100644
--- a/src/compute_property_chunk.cpp
+++ b/src/compute_property_chunk.cpp
@@ -115,7 +115,7 @@ void ComputePropertyChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute property/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute property/chunk does not use chunk/atom compute");
 }
@@ -196,7 +196,7 @@ void ComputePropertyChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp
index 1749503254..11604998c8 100644
--- a/src/compute_reduce_chunk.cpp
+++ b/src/compute_reduce_chunk.cpp
@@ -229,7 +229,7 @@ void ComputeReduceChunk::init_chunk()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute reduce/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute reduce/chunk does not use chunk/atom compute");
 }
@@ -323,7 +323,7 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
 {
   // initialize per-chunk values in accumulation vector
 
-  for (int i = 0; i < nchunk; i += nstride) vchunk[i] = initvalue;
+  for (int i = 0; i < nvalues*nchunk; i += nstride) vchunk[i] = initvalue;
 
   // loop over my atoms
   // use peratom input and chunk ID of each atom to update vector
@@ -451,7 +451,7 @@ void ComputeReduceChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index bd17e3995d..c174c11ef9 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -164,7 +164,7 @@ void ComputeTempChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute temp/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute temp/chunk does not use chunk/atom compute");
 
@@ -774,7 +774,7 @@ void ComputeTempChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp
index 79c0ce5aed..01e91e0797 100644
--- a/src/compute_torque_chunk.cpp
+++ b/src/compute_torque_chunk.cpp
@@ -73,7 +73,7 @@ void ComputeTorqueChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute torque/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute torque/chunk does not use chunk/atom compute");
 }
@@ -185,7 +185,7 @@ void ComputeTorqueChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_vacf.cpp b/src/compute_vacf.cpp
index 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/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp
index 5ac73f8d1e..66e7dbeb48 100644
--- a/src/compute_vcm_chunk.cpp
+++ b/src/compute_vcm_chunk.cpp
@@ -73,7 +73,7 @@ void ComputeVCMChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for compute vcm/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute vcm/chunk does not use chunk/atom compute");
 }
@@ -175,7 +175,7 @@ void ComputeVCMChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index da352e3ae5..9fb3916965 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -299,7 +299,7 @@ void CreateAtoms::command(int narg, char **arg)
     if (onemol->tag_require && !atom->tag_enable)
       error->all(FLERR, "Create_atoms molecule has atom IDs, but system does not");
 
-    onemol->check_attributes(0);
+    onemol->check_attributes();
 
     // use geometric center of molecule for insertion
     // molecule random number generator, different for each proc
@@ -976,7 +976,7 @@ int CreateAtoms::add_quasirandom(const double vert[3][3], tagint molid)
   area = 0.5 * MathExtra::len3(temp);
   int nparticles = ceil(mesh_density * area);
   // estimate radius from number of particles and area
-  double rad = sqrt(area/MY_PI/nparticles);
+  double rad = sqrt(area / MY_PI / nparticles);
 
   for (int i = 0; i < nparticles; i++) {
     // Define point in unit square
diff --git a/src/create_atoms.h b/src/create_atoms.h
index dfd24ec1ba..826be1b8c4 100644
--- a/src/create_atoms.h
+++ b/src/create_atoms.h
@@ -67,8 +67,8 @@ class CreateAtoms : public Command {
   void add_single();
   void add_random();
   void add_mesh(const char *);
-  int add_bisection(const double [3][3], tagint);
-  int add_quasirandom(const double [3][3], tagint);
+  int add_bisection(const double[3][3], tagint);
+  int add_quasirandom(const double[3][3], tagint);
   void add_lattice();
   void loop_lattice(int);
   void add_molecule(double *);
diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index d316644e15..275463f4de 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -298,6 +298,7 @@ void CreateBonds::many()
       }
     }
   }
+  neighbor->init();
 
   // recount bonds
 
diff --git a/src/create_box.cpp b/src/create_box.cpp
index cd6a63ca44..679c1f31bd 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -35,7 +35,7 @@ CreateBox::CreateBox(LAMMPS *lmp) : Command(lmp) {}
 
 void CreateBox::command(int narg, char **arg)
 {
-  if (narg < 2) error->all(FLERR, "Illegal create_box command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "create_box", error);
 
   if (domain->box_exist) error->all(FLERR, "Cannot create_box after simulation box is defined");
   if (domain->dimension == 2 && domain->zperiodic == 0)
@@ -107,56 +107,63 @@ void CreateBox::command(int narg, char **arg)
   int iarg = 2;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "bond/types") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
-      if (!atom->avec->bonds_allow) error->all(FLERR, "No bonds allowed with this atom style");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box bond/type", error);
+      if (!atom->avec->bonds_allow)
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
       atom->nbondtypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "angle/types") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
-      if (!atom->avec->angles_allow) error->all(FLERR, "No angles allowed with this atom style");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box angle/types", error);
+      if (!atom->avec->angles_allow)
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
       atom->nangletypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "dihedral/types") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box dihedral/types", error);
       if (!atom->avec->dihedrals_allow)
-        error->all(FLERR, "No dihedrals allowed with this atom style");
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
       atom->ndihedraltypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "improper/types") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box improper/types", error);
       if (!atom->avec->impropers_allow)
-        error->all(FLERR, "No impropers allowed with this atom style");
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
       atom->nimpropertypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/bond/per/atom") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
-      if (!atom->avec->bonds_allow) error->all(FLERR, "No bonds allowed with this atom style");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/bond/per/atom", error);
+      if (!atom->avec->bonds_allow)
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
       atom->bond_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/angle/per/atom") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
-      if (!atom->avec->angles_allow) error->all(FLERR, "No angles allowed with this atom style");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/angle/per/atom", error);
+      if (!atom->avec->angles_allow)
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
       atom->angle_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/dihedral/per/atom") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "create_box extra/dihedral/per/atom", error);
       if (!atom->avec->dihedrals_allow)
-        error->all(FLERR, "No dihedrals allowed with this atom style");
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
       atom->dihedral_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/improper/per/atom") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "create_box extra/improper/per/atom", error);
       if (!atom->avec->impropers_allow)
-        error->all(FLERR, "No impropers allowed with this atom style");
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
       atom->improper_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/special/per/atom") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command");
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "create_box extra/special/per/atom", error);
       force->special_extra = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       atom->maxspecial += force->special_extra;
       iarg += 2;
     } else
-      error->all(FLERR, "Illegal create_box command");
+      error->all(FLERR, "Unknown create_box keyword: {}", arg[iarg]);
   }
 
   // problem setup using info from header
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index 0c9e9784a6..f9a4197b71 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -278,17 +278,19 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
 
   // read args
 
-  double cut = utils::numeric(FLERR, arg[1], false, lmp);
-  double cutsq = cut * cut;
+  const double cut = utils::numeric(FLERR, arg[1], false, lmp);
+  const double cutsq = cut * cut;
 
   int igroup1 = group->find(arg[2]);
+  if (igroup1 < 0)
+    error->all(FLERR, "Could not find delete_atoms overlap first group ID {}", arg[2]);
   int igroup2 = group->find(arg[3]);
-  if (igroup1 < 0 || igroup2 < 0)
-    error->all(FLERR, "Could not find delete_atoms group ID {}", arg[1]);
+  if (igroup2 < 0)
+    error->all(FLERR, "Could not find delete_atoms overlap second group ID {}", arg[3]);
   options(narg - 4, &arg[4]);
 
-  int group1bit = group->bitmask[igroup1];
-  int group2bit = group->bitmask[igroup2];
+  const int group1bit = group->bitmask[igroup1];
+  const int group2bit = group->bitmask[igroup2];
 
   if (comm->me == 0) utils::logmesg(lmp, "System init for delete_atoms ...\n");
 
@@ -356,6 +358,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
+    if (!(mask[i] & (group1bit | group2bit))) continue;
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
@@ -367,6 +370,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
       factor_lj = special_lj[sbmask(j)];
       factor_coul = special_coul[sbmask(j)];
       j &= NEIGHMASK;
+      if (!(mask[j] & (group1bit | group2bit))) continue;
 
       // if both weighting factors are 0, skip this pair
       // could be 0 and still be in neigh list for long-range Coulombics
@@ -416,6 +420,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
       break;
     }
   }
+  neighbor->init();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp
index 75298604c9..5dc862a023 100644
--- a/src/displace_atoms.cpp
+++ b/src/displace_atoms.cpp
@@ -263,10 +263,10 @@ void DisplaceAtoms::command(int narg, char **arg)
 
     // AtomVec pointers to retrieve per-atom storage of extra quantities
 
-    auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-    auto avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-    auto avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-    auto avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+    auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+    auto avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+    auto avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+    auto avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
     double **x = atom->x;
     int *ellipsoid = atom->ellipsoid;
diff --git a/src/domain.cpp b/src/domain.cpp
index ebc468faed..8df73852c2 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -125,7 +125,7 @@ Domain::~Domain()
 {
   if (copymode) return;
 
-  for (auto reg : regions) delete reg;
+  for (auto &reg : regions) delete reg;
   regions.clear();
   delete lattice;
   delete region_map;
@@ -182,7 +182,7 @@ void Domain::init()
   for (const auto &fix : fixes)
     if (utils::strmatch(fix->style,"^deform")) {
       deform_flag = 1;
-      if ((dynamic_cast<FixDeform *>( fix))->remapflag == Domain::V_REMAP) {
+      if ((dynamic_cast<FixDeform *>(fix))->remapflag == Domain::V_REMAP) {
         deform_vremap = 1;
         deform_groupbit = fix->groupbit;
       }
@@ -190,7 +190,7 @@ void Domain::init()
 
   // region inits
 
-  for (auto reg : regions) reg->init();
+  for (auto &reg : regions) reg->init();
 }
 
 /* ----------------------------------------------------------------------
@@ -209,7 +209,7 @@ void Domain::set_initial_box(int expandflag)
   if (boxlo[0] >= boxhi[0] || boxlo[1] >= boxhi[1] || boxlo[2] >= boxhi[2])
     error->one(FLERR,"Box bounds are invalid or missing");
 
-  if (domain->dimension == 2 && (xz != 0.0 || yz != 0.0))
+  if (dimension == 2 && (xz != 0.0 || yz != 0.0))
     error->all(FLERR,"Cannot skew triclinic box in z for 2d simulation");
 
   // error check or warning on triclinic tilt factors
@@ -1744,7 +1744,7 @@ void Domain::set_lattice(int narg, char **arg)
 
 void Domain::add_region(int narg, char **arg)
 {
-  if (narg < 2) error->all(FLERR,"Illegal region command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "region", error);
 
   if (strcmp(arg[1],"delete") == 0) {
     delete_region(arg[0]);
@@ -1856,7 +1856,7 @@ const std::vector<Region *> Domain::get_region_list()
 
 void Domain::set_boundary(int narg, char **arg, int flag)
 {
-  if (narg != 3) error->all(FLERR,"Illegal boundary command");
+  if (narg != 3) error->all(FLERR,"Illegal boundary command: expected 3 arguments but found {}", narg);
 
   char c;
   for (int idim = 0; idim < 3; idim++)
@@ -1870,8 +1870,8 @@ void Domain::set_boundary(int narg, char **arg, int flag)
       else if (c == 's') boundary[idim][iside] = 2;
       else if (c == 'm') boundary[idim][iside] = 3;
       else {
-        if (flag == 0) error->all(FLERR,"Illegal boundary command");
-        if (flag == 1) error->all(FLERR,"Illegal change_box command");
+        if (flag == 0) error->all(FLERR,"Unknown boundary keyword: {}", c);
+        if (flag == 1) error->all(FLERR,"Unknown change_box keyword: {}", c);
       }
     }
 
@@ -1935,17 +1935,17 @@ void Domain::set_boundary(int narg, char **arg, int flag)
 
 void Domain::set_box(int narg, char **arg)
 {
-  if (narg < 1) error->all(FLERR,"Illegal box command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "box", error);
 
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"tilt") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal box command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "box tilt", error);
       if (strcmp(arg[iarg+1],"small") == 0) tiltsmall = 1;
       else if (strcmp(arg[iarg+1],"large") == 0) tiltsmall = 0;
-      else error->all(FLERR,"Illegal box command");
+      else error->all(FLERR,"Unknown box tilt argument: {}", arg[iarg+1]);
       iarg += 2;
-    } else error->all(FLERR,"Illegal box command");
+    } else error->all(FLERR,"Unknown box keyword: {}", arg[iarg]);
   }
 }
 
diff --git a/src/dump.cpp b/src/dump.cpp
index 9a8bac052a..e8134adc0f 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -373,12 +373,12 @@ void Dump::write()
   // use nmax to insure filewriter proc can receive info from others
   // limit nmax*size_one to int since used as arg in MPI calls
 
-  if (nmax > maxbuf) {
+  if (nmax*size_one > maxbuf) {
     if ((bigint) nmax * size_one > MAXSMALLINT)
       error->all(FLERR,"Too much per-proc info for dump");
-    maxbuf = nmax;
+    maxbuf = nmax * size_one;
     memory->destroy(buf);
-    memory->create(buf,maxbuf*size_one,"dump:buf");
+    memory->create(buf,maxbuf,"dump:buf");
   }
 
   // insure ids buffer is sized for sorting
@@ -467,7 +467,7 @@ void Dump::write()
     if (filewriter) {
       for (int iproc = 0; iproc < nclusterprocs; iproc++) {
         if (iproc) {
-          MPI_Irecv(buf,maxbuf*size_one,MPI_DOUBLE,me+iproc,0,world,&request);
+          MPI_Irecv(buf,maxbuf,MPI_DOUBLE,me+iproc,0,world,&request);
           MPI_Send(&tmp,0,MPI_INT,me+iproc,0,world);
           MPI_Wait(&request,&status);
           MPI_Get_count(&status,MPI_DOUBLE,&nlines);
@@ -749,10 +749,10 @@ void Dump::sort()
   int nmax;
   MPI_Allreduce(&nme,&nmax,1,MPI_INT,MPI_MAX,world);
 
-  if (nmax > maxbuf) {
-    maxbuf = nmax;
+  if (nmax*size_one > maxbuf) {
+    maxbuf = nmax * size_one;
     memory->destroy(buf);
-    memory->create(buf,maxbuf*size_one,"dump:buf");
+    memory->create(buf,maxbuf,"dump:buf");
   }
 
   // copy data from bufsort to buf using index
@@ -933,12 +933,12 @@ void Dump::balance()
 
   int nmax;
   MPI_Allreduce(&nme_balance,&nmax,1,MPI_INT,MPI_MAX,world);
-  if (nmax > maxbuf) maxbuf = nmax;
+  if (nmax*size_one > maxbuf) maxbuf = nmax*size_one;
 
   // allocate a second buffer for balanced data
 
-  double* buf_balance;
-  memory->create(buf_balance,maxbuf*size_one,"dump:buf_balance");
+  double *buf_balance;
+  memory->create(buf_balance,maxbuf,"dump:buf_balance");
 
   // compute from which procs I am receiving atoms
   // post recvs first
@@ -1035,31 +1035,63 @@ void Dump::balance()
 
 void Dump::modify_params(int narg, char **arg)
 {
-  if (narg == 0) error->all(FLERR,"Illegal dump_modify command");
+  if (narg == 0) utils::missing_cmd_args(FLERR, "dump_modify", error);
 
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"append") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify append", error);
       append_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"balance") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify balance", error);
+      if (nprocs > 1)
+        balance_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+      iarg += 2;
+
     } else if (strcmp(arg[iarg],"buffer") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify buffer", error);
       buffer_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       if (buffer_flag && buffer_allow == 0)
         error->all(FLERR,"Dump_modify buffer yes not allowed for this style");
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"colname") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify colname", error);
+      if (strcmp(arg[iarg+1],"default") == 0) {
+        for (auto &item : keyword_user) item.clear();
+        iarg += 2;
+      } else {
+        if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "dump_modify colname", error);
+        int icol = -1;
+        if (utils::is_integer(arg[iarg + 1])) {
+          icol = utils::inumeric(FLERR,arg[iarg + 1],false,lmp);
+          if (icol < 0) icol = keyword_user.size() + icol + 1;
+          icol--;
+        } else {
+          try {
+            icol = key2col.at(arg[iarg + 1]);
+          } catch (std::out_of_range &) {
+            icol = -1;
+          }
+        }
+        if ((icol < 0) || (icol >= (int)keyword_user.size()))
+          error->all(FLERR, "Incorrect dump_modify arguments: {} {} {}",
+                     arg[iarg], arg[iarg+1], arg[iarg+2]);
+        keyword_user[icol] = arg[iarg+2];
+        iarg += 3;
+      }
+
     } else if (strcmp(arg[iarg],"delay") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify delay", error);
       delaystep = utils::bnumeric(FLERR,arg[iarg+1],false,lmp);
       if (delaystep >= 0) delay_flag = 1;
       else delay_flag = 0;
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"every") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify every", error);
       int idump;
       for (idump = 0; idump < output->ndump; idump++)
         if (strcmp(id,output->dump[idump]->id) == 0) break;
@@ -1067,17 +1099,19 @@ void Dump::modify_params(int narg, char **arg)
       if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
         delete[] output->var_dump[idump];
         output->var_dump[idump] = utils::strdup(&arg[iarg+1][2]);
+        output->last_dump[idump] = -1;
         n = 0;
       } else {
         n = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-        if (n <= 0) error->all(FLERR,"Illegal dump_modify command");
+        if (n <= 0) error->all(FLERR, "Invalid dump_modify every argument: {}", n);
+        output->next_dump[idump] = (update->ntimestep/n)*n+n;
       }
       output->mode_dump[idump] = 0;
       output->every_dump[idump] = n;
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"every/time") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify every/time", error);
       int idump;
       for (idump = 0; idump < output->ndump; idump++)
         if (strcmp(id,output->dump[idump]->id) == 0) break;
@@ -1088,7 +1122,7 @@ void Dump::modify_params(int narg, char **arg)
         delta = 0.0;
       } else {
         delta = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-        if (delta <= 0.0) error->all(FLERR,"Illegal dump_modify command");
+        if (delta <= 0.0) error->all(FLERR, "Invalid dump_modify every/time argument: {}", delta);
       }
       output->mode_dump[idump] = 1;
       output->every_time_dump[idump] = delta;
@@ -1096,11 +1130,11 @@ void Dump::modify_params(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"fileper") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify fileper", error);
       if (!multiproc)
         error->all(FLERR,"Cannot use dump_modify fileper without % in dump file name");
       int nper = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nper <= 0) error->all(FLERR,"Illegal dump_modify command");
+      if (nper <= 0) error->all(FLERR, "Invalid dump_modify fileper argument: {}", nper);
 
       multiproc = nprocs/nper;
       if (nprocs % nper) multiproc++;
@@ -1122,42 +1156,17 @@ void Dump::modify_params(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"first") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify first", error);
       first_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"flush") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify flush", error);
       flush_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
-    } else if (strcmp(arg[iarg],"colname") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
-      if (strcmp(arg[iarg+1],"default") == 0) {
-        for (auto item : keyword_user) item.clear();
-        iarg += 2;
-      } else {
-        if (iarg+3 > narg) error->all(FLERR,"Illegal dump_modify command");
-        int icol = -1;
-        if (utils::is_integer(arg[iarg + 1])) {
-          icol = utils::inumeric(FLERR,arg[iarg + 1],false,lmp);
-          if (icol < 0) icol = keyword_user.size() + icol + 1;
-          icol--;
-        } else {
-          try {
-            icol = key2col.at(arg[iarg + 1]);
-          } catch (std::out_of_range &) {
-            icol = -1;
-          }
-        }
-        if ((icol < 0) || (icol >= (int)keyword_user.size()))
-          error->all(FLERR, "Incorrect dump_modify arguments: {} {} {}",
-                     arg[iarg], arg[iarg+1], arg[iarg+2]);
-        keyword_user[icol] = arg[iarg+2];
-        iarg += 3;
-      }
     } else if (strcmp(arg[iarg],"format") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify format", error);
 
       if (strcmp(arg[iarg+1],"none") == 0) {
         delete[] format_line_user;
@@ -1175,7 +1184,7 @@ void Dump::modify_params(int narg, char **arg)
         continue;
       }
 
-      if (iarg+3 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "dump_modify format", error);
 
       if (strcmp(arg[iarg+1],"line") == 0) {
         delete[] format_line_user;
@@ -1183,17 +1192,17 @@ void Dump::modify_params(int narg, char **arg)
         iarg += 3;
       } else {   // pass other format options to child classes
         int n = modify_param(narg-iarg,&arg[iarg]);
-        if (n == 0) error->all(FLERR,"Illegal dump_modify command");
+        if (n == 0) error->all(FLERR,"Unknown dump_modify format keyword: {}", arg[iarg+1]);
         iarg += n;
       }
 
     } else if (strcmp(arg[iarg],"header") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify header", error);
       write_header_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"maxfiles") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify maxfiles", error);
       if (!multifile)
         error->all(FLERR,"Cannot use dump_modify maxfiles without * in dump file name");
       // wipe out existing storage
@@ -1203,7 +1212,7 @@ void Dump::modify_params(int narg, char **arg)
         delete[] nameslist;
       }
       maxfiles = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (maxfiles == 0) error->all(FLERR,"Illegal dump_modify command");
+      if (maxfiles == 0) error->all(FLERR, "Invalid dump_modify maxfiles argument: {}", maxfiles);
       if (maxfiles > 0) {
         nameslist = new char*[maxfiles];
         numfiles = 0;
@@ -1212,12 +1221,13 @@ void Dump::modify_params(int narg, char **arg)
         fileidx = 0;
       }
       iarg += 2;
+
     } else if (strcmp(arg[iarg],"nfile") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify nfile", error);
       if (!multiproc)
         error->all(FLERR,"Cannot use dump_modify nfile without % in dump file name");
       int nfile = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nfile <= 0) error->all(FLERR,"Illegal dump_modify command");
+      if (nfile <= 0) error->all(FLERR, "Invalid dump_modify nfile argument: {}", nfile);
       nfile = MIN(nfile,nprocs);
 
       multiproc = nfile;
@@ -1244,18 +1254,18 @@ void Dump::modify_params(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"pad") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify pad", error);
       padflag = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (padflag < 0) error->all(FLERR,"Illegal dump_modify command");
+      if (padflag < 0) error->all(FLERR, "Invalid dump_modify pad argument: {}", padflag);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"pbc") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify pbc", error);
       pbcflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"sort") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify sort", error);
       if (strcmp(arg[iarg+1],"off") == 0) sort_flag = 0;
       else if (strcmp(arg[iarg+1],"id") == 0) {
         sort_flag = 1;
@@ -1265,7 +1275,7 @@ void Dump::modify_params(int narg, char **arg)
         sort_flag = 1;
         sortcol = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
         sortorder = ASCEND;
-        if (sortcol == 0) error->all(FLERR,"Illegal dump_modify command");
+        if (sortcol == 0) error->all(FLERR, "Invalid dump_modify sort argument: {}", sortcol);
         if (sortcol < 0) {
           sortorder = DESCEND;
           sortcol = -sortcol;
@@ -1274,25 +1284,19 @@ void Dump::modify_params(int narg, char **arg)
       }
       iarg += 2;
 
-    } else if (strcmp(arg[iarg],"balance") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
-      if (nprocs > 1)
-        balance_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
-      iarg += 2;
-
     } else if (strcmp(arg[iarg],"time") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify time", error);
       time_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"units") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal dump_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify units", error);
       unit_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
     } else {
       int n = modify_param(narg-iarg,&arg[iarg]);
-      if (n == 0) error->all(FLERR,"Illegal dump_modify command");
+      if (n == 0) error->all(FLERR,"Unknown dump_modify keyword: {}", arg[iarg]);
       iarg += n;
     }
   }
@@ -1326,7 +1330,7 @@ void Dump::pbc_allocate()
 
 double Dump::memory_usage()
 {
-  double bytes = memory->usage(buf,size_one*maxbuf);
+  double bytes = memory->usage(buf,maxbuf);
   bytes += memory->usage(sbuf,maxsbuf);
   if (sort_flag) {
     if (sortcol == 0) bytes += memory->usage(ids,maxids);
diff --git a/src/dump.h b/src/dump.h
index 90866a3567..7d17288710 100644
--- a/src/dump.h
+++ b/src/dump.h
@@ -45,9 +45,15 @@ class Dump : protected Pointers {
   void init();
   virtual void write();
 
-  virtual int pack_forward_comm(int, int *, double *, int, int *) { return 0; }
+  virtual int pack_forward_comm(int, int *, double *, int, int *)
+  {
+    return 0;
+  }
   virtual void unpack_forward_comm(int, int, double *) {}
-  virtual int pack_reverse_comm(int, int, double *) { return 0; }
+  virtual int pack_reverse_comm(int, int, double *)
+  {
+    return 0;
+  }
   virtual void unpack_reverse_comm(int, int *, double *) {}
 
   void modify_params(int, char **);
@@ -147,11 +153,17 @@ class Dump : protected Pointers {
 
   virtual void init_style() = 0;
   virtual void openfile();
-  virtual int modify_param(int, char **) { return 0; }
+  virtual int modify_param(int, char **)
+  {
+    return 0;
+  }
   virtual void write_header(bigint) = 0;
   virtual int count();
   virtual void pack(tagint *) = 0;
-  virtual int convert_string(int, double *) { return 0; }
+  virtual int convert_string(int, double *)
+  {
+    return 0;
+  }
   virtual void write_data(int, double *) = 0;
   virtual void write_footer() {}
 
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index f52ba94f33..8daf2d1d0a 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -80,7 +80,7 @@ void DumpAtom::init_style()
 
   int icol = 0;
   columns.clear();
-  for (auto item : utils::split_words(default_columns)) {
+  for (const auto &item : utils::split_words(default_columns)) {
     if (columns.size()) columns += " ";
     if (keyword_user[icol].size()) columns += keyword_user[icol];
     else columns += item;
@@ -131,10 +131,12 @@ int DumpAtom::modify_param(int narg, char **arg)
   if (strcmp(arg[0],"scale") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     scale_flag = utils::logical(FLERR,arg[1],false,lmp);
+    for (auto &item : keyword_user) item.clear();
     return 2;
   } else if (strcmp(arg[0],"image") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     image_flag = utils::logical(FLERR,arg[1],false,lmp);
+    for (auto &item : keyword_user) item.clear();
     return 2;
   }
   return 0;
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 87bd04b2a9..2417a05c2c 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"
@@ -241,7 +241,7 @@ void DumpCustom::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size()) combined += keyword_user[icol];
     else combined += item;
@@ -262,10 +262,11 @@ void DumpCustom::init_style()
 
   auto words = utils::split_words(format);
   if ((int) words.size() < nfield)
-    error->all(FLERR,"Dump_modify format line is too short");
+    error->all(FLERR,"Dump_modify format line is too short: {}", format);
 
   int i=0;
   for (const auto &word : words) {
+    if (i >= nfield) break;
     delete[] vformat[i];
 
     if (format_column_user[i])
@@ -1673,7 +1674,7 @@ int DumpCustom::modify_param(int narg, char **arg)
   }
 
   if (strcmp(arg[0],"format") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "dump_modify format", error);
 
     if (strcmp(arg[1],"none") == 0) {
       // just clear format_column_user allocated by this dump child class
@@ -1684,7 +1685,7 @@ int DumpCustom::modify_param(int narg, char **arg)
       return 2;
     }
 
-    if (narg < 3) error->all(FLERR,"Illegal dump_modify command");
+    if (narg < 3) utils::missing_cmd_args(FLERR, "dump_modify format", error);
 
     if (strcmp(arg[1],"int") == 0) {
       delete[] format_int_user;
@@ -1710,7 +1711,7 @@ int DumpCustom::modify_param(int narg, char **arg)
     } else {
       int i = utils::inumeric(FLERR,arg[1],false,lmp) - 1;
       if (i < 0 || i >= nfield)
-        error->all(FLERR,"Illegal dump_modify command");
+        error->all(FLERR,"Unknown dump_modify format ID keyword: {}", arg[1]);
       delete[] format_column_user[i];
       format_column_user[i] = utils::strdup(arg[2]);
     }
@@ -1731,7 +1732,7 @@ int DumpCustom::modify_param(int narg, char **arg)
   }
 
   if (strcmp(arg[0],"refresh") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "dump_modify refresh", error);
     ArgInfo argi(arg[1],ArgInfo::COMPUTE);
     if ((argi.get_type() != ArgInfo::COMPUTE) || (argi.get_dim() != 0))
       error->all(FLERR,"Illegal dump_modify command");
@@ -1743,7 +1744,7 @@ int DumpCustom::modify_param(int narg, char **arg)
   }
 
   if (strcmp(arg[0],"thresh") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "dump_modify thresh", error);
     if (strcmp(arg[1],"none") == 0) {
       if (nthresh) {
         memory->destroy(thresh_array);
@@ -1765,7 +1766,7 @@ int DumpCustom::modify_param(int narg, char **arg)
       return 2;
     }
 
-    if (narg < 4) error->all(FLERR,"Illegal dump_modify command");
+    if (narg < 4) utils::missing_cmd_args(FLERR, "dump_modify thresh", error);
 
     // grow threshold arrays
 
@@ -2000,16 +2001,16 @@ 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_image.cpp b/src/dump_image.cpp
index 7a7f89801a..3f4e5c7457 100644
--- a/src/dump_image.cpp
+++ b/src/dump_image.cpp
@@ -332,17 +332,17 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
   // error checks and setup for lineflag, triflag, bodyflag, fixflag
 
   if (lineflag) {
-    avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+    avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
     if (!avec_line)
       error->all(FLERR,"Dump image line requires atom style line");
   }
   if (triflag) {
-    avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+    avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
     if (!avec_tri)
       error->all(FLERR,"Dump image tri requires atom style tri");
   }
   if (bodyflag) {
-    avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+    avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
     if (!avec_body)
       error->all(FLERR,"Dump image body yes requires atom style body");
   }
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index 5fad243e74..b7a390a749 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -161,7 +161,7 @@ void DumpLocal::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size()) combined += keyword_user[icol];
     else combined += item;
@@ -185,10 +185,11 @@ void DumpLocal::init_style()
 
   auto words = utils::split_words(format);
   if ((int) words.size() <  size_one)
-    error->all(FLERR,"Dump_modify format line is too short");
+    error->all(FLERR,"Dump_modify format line is too short: {}", format);
 
   int i=0;
   for (const auto &word : words) {
+    if (i >= size_one) break;
     delete[] vformat[i];
 
     if (format_column_user[i])
diff --git a/src/dump_local.h b/src/dump_local.h
index ae49d6c479..da06092522 100644
--- a/src/dump_local.h
+++ b/src/dump_local.h
@@ -37,7 +37,7 @@ 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 5300bf8ef7..b35fed0dde 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -346,7 +346,7 @@ void Finish::end(int flag)
   }
 
 #ifdef LMP_OPENMP
-  FixOMP *fixomp = dynamic_cast<FixOMP *>( modify->get_fix_by_id("package_omp"));
+  FixOMP *fixomp = dynamic_cast<FixOMP *>(modify->get_fix_by_id("package_omp"));
 
   // print thread breakdown only with full timer detail
 
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index c54e569c3a..75817ec083 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;
@@ -380,7 +380,7 @@ void FixAdapt::init()
       // if pair hybrid, test that ilo,ihi,jlo,jhi are valid for sub-style
 
       if (utils::strmatch(force->pair_style,"^hybrid")) {
-        auto pair = dynamic_cast<PairHybrid *>( force->pair);
+        auto pair = dynamic_cast<PairHybrid *>(force->pair);
         for (i = ad->ilo; i <= ad->ihi; i++)
           for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
             if (!pair->check_ijtype(i,j,pstyle))
@@ -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_addforce.cpp b/src/fix_addforce.cpp
index 48b006eb2d..b4d13ff5fa 100644
--- a/src/fix_addforce.cpp
+++ b/src/fix_addforce.cpp
@@ -38,7 +38,7 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
     Fix(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), estr(nullptr),
     idregion(nullptr), region(nullptr), sforce(nullptr)
 {
-  if (narg < 6) error->all(FLERR, "Illegal fix addforce command");
+  if (narg < 6) utils::missing_cmd_args(FLERR, "fix addforce", error);
 
   dynamic_group_allow = 1;
   scalar_flag = 1;
@@ -77,25 +77,25 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
   int iarg = 6;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "every") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix addforce command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix addforce every", error);
       nevery = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
-      if (nevery <= 0) error->all(FLERR, "Illegal fix addforce command");
+      if (nevery <= 0) error->all(FLERR, "Invalid fix addforce every argument: {}", nevery);
       iarg += 2;
     } else if (strcmp(arg[iarg], "region") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix addforce command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix addforce region", error);
       region = domain->get_region_by_id(arg[iarg + 1]);
       if (!region) error->all(FLERR, "Region {} for fix addforce does not exist", arg[iarg + 1]);
       idregion = utils::strdup(arg[iarg + 1]);
       iarg += 2;
     } else if (strcmp(arg[iarg], "energy") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix addforce command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix addforce energy", error);
       if (utils::strmatch(arg[iarg + 1], "^v_")) {
         estr = utils::strdup(arg[iarg + 1] + 2);
       } else
-        error->all(FLERR, "Illegal fix addforce command");
+        error->all(FLERR, "Invalid fix addforce energy argument: {}", arg[iarg + 1]);
       iarg += 2;
     } else
-      error->all(FLERR, "Illegal fix addforce command");
+      error->all(FLERR, "Unknown fix addforce keyword: {}", arg[iarg]);
   }
 
   force_flag = 0;
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 46c0abfc8f..688c4676e1 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;
@@ -260,45 +260,36 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
 
   for (int i = 0; i < nvalues; i++) {
     if (which[i] == ArgInfo::COMPUTE) {
-      int icompute = modify->find_compute(ids[i]);
-      if (icompute < 0)
-        error->all(FLERR,"Compute ID for fix ave/chunk does not exist");
-      if (modify->compute[icompute]->peratom_flag == 0)
-        error->all(FLERR,"Fix ave/chunk compute does not "
-                   "calculate per-atom values");
-      if (argindex[i] == 0 &&
-          modify->compute[icompute]->size_peratom_cols != 0)
-        error->all(FLERR,"Fix ave/chunk compute does not "
-                   "calculate a per-atom vector");
-      if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0)
-        error->all(FLERR,"Fix ave/chunk compute does not "
-                   "calculate a per-atom array");
-      if (argindex[i] &&
-          argindex[i] > modify->compute[icompute]->size_peratom_cols)
-        error->all(FLERR,
-                   "Fix ave/chunk compute vector is accessed out-of-range");
+      auto icompute = modify->get_compute_by_id(ids[i]);
+      if (!icompute)
+        error->all(FLERR,"Compute ID {} for fix ave/chunk does not exist",ids[i]);
+      if (icompute->peratom_flag == 0)
+        error->all(FLERR,"Fix ave/chunk compute {} does not calculate per-atom values",ids[i]);
+      if (argindex[i] == 0 && (icompute->size_peratom_cols != 0))
+        error->all(FLERR,"Fix ave/chunk compute {} does not calculate a per-atom vector",ids[i]);
+      if (argindex[i] && (icompute->size_peratom_cols == 0))
+        error->all(FLERR,"Fix ave/chunk compute {} does not calculate a per-atom array",ids[i]);
+      if (argindex[i] && (argindex[i] > icompute->size_peratom_cols))
+        error->all(FLERR,"Fix ave/chunk compute {} vector is accessed out-of-range",ids[i]);
 
     } else if (which[i] == ArgInfo::FIX) {
-      int ifix = modify->find_fix(ids[i]);
-      if (ifix < 0)
-        error->all(FLERR,"Fix ID for fix ave/chunk does not exist");
-      if (modify->fix[ifix]->peratom_flag == 0)
-        error->all(FLERR,
-                   "Fix ave/chunk fix does not calculate per-atom values");
-      if (argindex[i] == 0 && modify->fix[ifix]->size_peratom_cols != 0)
-        error->all(FLERR,
-                   "Fix ave/chunk fix does not calculate a per-atom vector");
-      if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0)
-        error->all(FLERR,
-                   "Fix ave/chunk fix does not calculate a per-atom array");
-      if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols)
-        error->all(FLERR,"Fix ave/chunk fix vector is accessed out-of-range");
+      auto ifix = modify->get_fix_by_id(ids[i]);
+      if (!ifix)
+        error->all(FLERR, "Fix ID {} for fix ave/chunk does not exist",ids[i]);
+      if (ifix->peratom_flag == 0)
+        error->all(FLERR, "Fix ave/chunk fix {} does not calculate per-atom values",ids[i]);
+      if (argindex[i] == 0 && (ifix->size_peratom_cols != 0))
+        error->all(FLERR, "Fix ave/chunk fix {} does not calculate a per-atom vector",ids[i]);
+      if (argindex[i] && (ifix->size_peratom_cols == 0))
+        error->all(FLERR, "Fix ave/chunk fix {} does not calculate a per-atom array",ids[i]);
+      if (argindex[i] && argindex[i] > ifix->size_peratom_cols)
+        error->all(FLERR,"Fix ave/chunk fix {} vector is accessed out-of-range",ids[i]);
     } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
-        error->all(FLERR,"Variable name for fix ave/chunk does not exist");
+        error->all(FLERR,"Variable name {} for fix ave/chunk does not exist",ids[i]);
       if (input->variable->atomstyle(ivariable) == 0)
-        error->all(FLERR,"Fix ave/chunk variable is not atom-style variable");
+        error->all(FLERR,"Fix ave/chunk variable {} is not atom-style variable",ids[i]);
     }
   }
 
@@ -306,14 +297,12 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
   // only if nrepeat > 1 or ave = RUNNING/WINDOW,
   //   so that locking spans multiple timesteps
 
-  int icompute = modify->find_compute(idchunk);
-  if (icompute < 0)
-    error->all(FLERR,"Chunk/atom compute does not exist for fix ave/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
-  if (strcmp(cchunk->style,"chunk/atom") != 0)
-    error->all(FLERR,"Fix ave/chunk does not use chunk/atom compute");
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (!cchunk)
+    error->all(FLERR,"Chunk/atom compute {} does not exist or is "
+               "incorrect style for fix ave/chunk",idchunk);
 
-  if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) cchunk->lockcount++;
+  if ((nrepeat > 1) || (ave == RUNNING) || (ave == WINDOW)) cchunk->lockcount++;
   lockforever = 0;
 
   // print file comment lines
@@ -430,9 +419,8 @@ FixAveChunk::~FixAveChunk()
   // decrement lock counter in compute chunk/atom, it if still exists
 
   if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) {
-    int icompute = modify->find_compute(idchunk);
-    if (icompute >= 0) {
-      cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+    if (cchunk) {
       if (ave == RUNNING || ave == WINDOW) cchunk->unlock(this);
       cchunk->lockcount--;
     }
@@ -478,7 +466,7 @@ void FixAveChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for fix ave/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
 
   if (biasflag) {
     int i = modify->find_compute(id_bias);
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index 010170e149..1a437783e7 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -678,7 +678,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
       if (!yaml_header || overwrite) {
         yaml_header = true;
         fputs("keywords: ['Step', ", fp);
-        for (auto k : keyword) fmt::print(fp, "'{}', ", k);
+        for (const auto &k : keyword) fmt::print(fp, "'{}', ", k);
         fputs("]\ndata:\n", fp);
       }
       fmt::print(fp, "  - [{}, ", ntimestep);
@@ -900,7 +900,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
       if (!yaml_header || overwrite) {
         yaml_header = true;
         fputs("keywords: [", fp);
-        for (auto k : keyword) fmt::print(fp, "'{}', ", k);
+        for (const auto &k : keyword) fmt::print(fp, "'{}', ", k);
         fputs("]\ndata:\n", fp);
       }
       fmt::print(fp, "  {}:\n", ntimestep);
diff --git a/src/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_box_relax.cpp b/src/fix_box_relax.cpp
index 7988657339..756a62bb51 100644
--- a/src/fix_box_relax.cpp
+++ b/src/fix_box_relax.cpp
@@ -46,7 +46,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   id_temp(nullptr), id_press(nullptr), tflag(0), pflag(0)
 {
-  if (narg < 5) error->all(FLERR,"Illegal fix box/relax command");
+  if (narg < 5) utils::missing_cmd_args(FLERR, "fix box/relax", error);
 
   scalar_flag = 1;
   extscalar = 1;
@@ -89,7 +89,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
 
   while (iarg < narg) {
     if (strcmp(arg[iarg],"iso") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax iso", error);
       pcouple = XYZ;
       p_target[0] = p_target[1] = p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[0] = p_flag[1] = p_flag[2] = 1;
@@ -99,7 +99,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
       }
       iarg += 2;
     } else if (strcmp(arg[iarg],"aniso") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax aniso", error);
       pcouple = NONE;
       p_target[0] = p_target[1] = p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[0] = p_flag[1] = p_flag[2] = 1;
@@ -109,7 +109,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
       }
       iarg += 2;
     } else if (strcmp(arg[iarg],"tri") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax tri", error);
       pcouple = NONE;
       scalexy = scalexz = scaleyz = 0;
       p_target[0] = p_target[1] = p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
@@ -123,46 +123,43 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"x") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax x", error);
       p_target[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[0] = 1;
       deviatoric_flag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"y") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax y", error);
       p_target[1] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[1] = 1;
       deviatoric_flag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"z") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax z", error);
       p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[2] = 1;
       deviatoric_flag = 1;
       iarg += 2;
-      if (dimension == 2)
-        error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
+      if (dimension == 2) error->all(FLERR,"Fix box/relax z not allowed for a 2d simulation");
 
     } else if (strcmp(arg[iarg],"yz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax yz", error);
       p_target[3] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[3] = 1;
       deviatoric_flag = 1;
       scaleyz = 0;
       iarg += 2;
-      if (dimension == 2)
-        error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
+      if (dimension == 2) error->all(FLERR,"Fix box/relax yz not allowed for a 2d simulation");
     } else if (strcmp(arg[iarg],"xz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax xz", error);
       p_target[4] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[4] = 1;
       deviatoric_flag = 1;
       scalexz = 0;
       iarg += 2;
-      if (dimension == 2)
-        error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
+      if (dimension == 2) error->all(FLERR,"Fix box/relax xz not allowed for a 2d simulation");
     } else if (strcmp(arg[iarg],"xy") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax xy", error);
       p_target[5] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[5] = 1;
       deviatoric_flag = 1;
@@ -170,49 +167,50 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"couple") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax couple", error);
       if (strcmp(arg[iarg+1],"xyz") == 0) pcouple = XYZ;
       else if (strcmp(arg[iarg+1],"xy") == 0) pcouple = XY;
       else if (strcmp(arg[iarg+1],"yz") == 0) pcouple = YZ;
       else if (strcmp(arg[iarg+1],"xz") == 0) pcouple = XZ;
       else if (strcmp(arg[iarg+1],"none") == 0) pcouple = NONE;
-      else error->all(FLERR,"Illegal fix box/relax command");
+      else error->all(FLERR,"Illegal fix box/relax couple command: {} unknown", arg[iarg+1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"dilate") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax dilate", error);
       if (strcmp(arg[iarg+1],"all") == 0) allremap = 1;
       else if (strcmp(arg[iarg+1],"partial") == 0) allremap = 0;
-      else error->all(FLERR,"Illegal fix box/relax command");
+      else error->all(FLERR,"Illegal fix box/relax dilate command: {} unkown", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"vmax") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax vmax", error);
       vmax = utils::numeric(FLERR,arg[iarg+1],false,lmp);
+      if (vmax <= 0.0) error->all(FLERR,"Fix box/relax vmax value {} must be > 0", vmax);
       iarg += 2;
     } else if (strcmp(arg[iarg],"nreset") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax nreset", error);
       nreset_h0 = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nreset_h0 < 0) error->all(FLERR,"Illegal fix box/relax command");
+      if (nreset_h0 < 0) error->all(FLERR,"Fix box/relax nreset value {} must be >= 0", nreset_h0);
       iarg += 2;
     } else if (strcmp(arg[iarg],"scalexy") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax scalexy", error);
       scalexy = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"scalexz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax scalexz", error);
       scalexz = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"scaleyz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax scaleyz", error);
       scaleyz = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"fixedpoint") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix box/relax fixedpoint", error);
       fixedpoint[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       fixedpoint[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       fixedpoint[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       iarg += 4;
-    } else error->all(FLERR,"Illegal fix box/relax command");
+    } else error->all(FLERR,"Unknown fix box/relax keyword {}", arg[iarg]);
   }
 
   if (p_flag[0]) box_change |= BOX_CHANGE_X;
@@ -245,61 +243,55 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   // require periodicity in tensile dimension
 
   if (p_flag[0] && domain->xperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with non-periodic x dimension");
   if (p_flag[1] && domain->yperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with non-periodic y dimension");
   if (p_flag[2] && domain->zperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with non-periodic z dimension");
 
   // require periodicity in 2nd dim of off-diagonal tilt component
 
   if (p_flag[3] && domain->zperiodic == 0)
-    error->all(FLERR,
-               "Cannot use fix box/relax on a 2nd non-periodic dimension");
+    error->all(FLERR, "Cannot use fix box/relax yz with non-periodic z dimension");
   if (p_flag[4] && domain->zperiodic == 0)
-    error->all(FLERR,
-               "Cannot use fix box/relax on a 2nd non-periodic dimension");
+    error->all(FLERR, "Cannot use fix box/relax xz with non-periodic z dimension");
   if (p_flag[5] && domain->yperiodic == 0)
-    error->all(FLERR,
-               "Cannot use fix box/relax on a 2nd non-periodic dimension");
+    error->all(FLERR, "Cannot use fix box/relax xz with non-periodic y dimension");
 
   if (scaleyz == 1 && domain->zperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax "
-               "with tilt factor scaling on a 2nd non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with yz tilt factor scaling "
+               "with non-periodic z dimension");
   if (scalexz == 1 && domain->zperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax "
-               "with tilt factor scaling on a 2nd non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with xz tilt factor scaling "
+               "with non-periodic z dimension");
   if (scalexy == 1 && domain->yperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax "
-               "with tilt factor scaling on a 2nd non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with xy tilt factor scaling "
+               "with non-periodic y dimension");
 
   if (p_flag[3] && scaleyz == 1)
-    error->all(FLERR,"Cannot use fix box/relax with "
-               "both relaxation and scaling on a tilt factor");
+    error->all(FLERR,"Cannot use fix box/relax with both yz relaxation "
+               "and scaling on yz tilt factor");
   if (p_flag[4] && scalexz == 1)
-    error->all(FLERR,"Cannot use fix box/relax with "
-               "both relaxation and scaling on a tilt factor");
+    error->all(FLERR,"Cannot use fix box/relax with both xy relaxation "
+               "and scaling on xz tilt factor");
   if (p_flag[5] && scalexy == 1)
-    error->all(FLERR,"Cannot use fix box/relax with "
-               "both relaxation and scaling on a tilt factor");
+    error->all(FLERR,"Cannot use fix box/relax with both xy relaxation "
+               "and scaling on xy tilt factor");
 
   if (!domain->triclinic && (p_flag[3] || p_flag[4] || p_flag[5]))
-    error->all(FLERR,"Can not specify Pxy/Pxz/Pyz in "
-               "fix box/relax with non-triclinic box");
+    error->all(FLERR,"Cannot specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box");
 
   if (pcouple == XYZ && dimension == 3 &&
       (p_target[0] != p_target[1] || p_target[0] != p_target[2]))
-    error->all(FLERR,"Invalid fix box/relax pressure settings");
+    error->all(FLERR,"Fix box/relax pressure for x, y, and z must be the same with couple xyz");
   if (pcouple == XYZ && dimension == 2 && p_target[0] != p_target[1])
-    error->all(FLERR,"Invalid fix box/relax pressure settings");
+    error->all(FLERR,"Fix box/relax pressure for x and y must be the same with couple xyz");
   if (pcouple == XY && p_target[0] != p_target[1])
-    error->all(FLERR,"Invalid fix box/relax pressure settings");
+    error->all(FLERR,"Fix box/relax pressure for x and y must be the same with couple xy");
   if (pcouple == YZ && p_target[1] != p_target[2])
-    error->all(FLERR,"Invalid fix box/relax pressure settings");
+    error->all(FLERR,"Fix box/relax pressure for y and z must be the same with couple yz");
   if (pcouple == XZ && p_target[0] != p_target[2])
-    error->all(FLERR,"Invalid fix box/relax pressure settings");
-
-  if (vmax <= 0.0) error->all(FLERR,"Illegal fix box/relax command");
+    error->all(FLERR,"Fix box/relax pressure for x and z must be the same with couple xz");
 
   // pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof
   // else pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof
@@ -315,7 +307,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   //   and thus its KE/temperature contribution should use group all
 
   id_temp = utils::strdup(std::string(id) + "_temp");
-  modify->add_compute(fmt::format("{} all temp",id_temp));
+  temperature = modify->add_compute(fmt::format("{} all temp",id_temp));
   tflag = 1;
 
   // create a new compute pressure style (virial only)
@@ -323,7 +315,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   // pass id_temp as 4th arg to pressure constructor
 
   id_press = utils::strdup(std::string(id) + "_press");
-  modify->add_compute(fmt::format("{} all pressure {} virial",id_press, id_temp));
+  pressure = modify->add_compute(fmt::format("{} all pressure {} virial", id_press, id_temp));
   pflag = 1;
 
   dimension = domain->dimension;
@@ -337,14 +329,14 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
 
 FixBoxRelax::~FixBoxRelax()
 {
-  delete [] rfix;
+  delete[] rfix;
 
   // delete temperature and pressure if fix created them
 
   if (tflag) modify->delete_compute(id_temp);
   if (pflag) modify->delete_compute(id_press);
-  delete [] id_temp;
-  delete [] id_press;
+  delete[] id_temp;
+  delete[] id_press;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -362,15 +354,13 @@ void FixBoxRelax::init()
 {
   // set temperature and pressure ptrs
 
-  int icompute = modify->find_compute(id_temp);
-  if (icompute < 0)
-    error->all(FLERR,"Temperature ID for fix box/relax does not exist");
-  temperature = modify->compute[icompute];
+  temperature = modify->get_compute_by_id(id_temp);
+  if (!temperature)
+    error->all(FLERR,"Temperature compute ID {} for fix box/relax does not exist", id_temp);
 
-  icompute = modify->find_compute(id_press);
-  if (icompute < 0)
-    error->all(FLERR,"Pressure ID for fix box/relax does not exist");
-  pressure = modify->compute[icompute];
+  pressure = modify->get_compute_by_id(id_press);
+  if (!pressure)
+    error->all(FLERR,"Pressure compute ID {} for fix box/relax does not exist", id_press);
 
   pv2e = 1.0 / force->nktv2p;
 
@@ -380,7 +370,7 @@ void FixBoxRelax::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;
 
@@ -742,49 +732,49 @@ void FixBoxRelax::couple()
 int FixBoxRelax::modify_param(int narg, char **arg)
 {
   if (strcmp(arg[0],"temp") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
     if (tflag) {
       modify->delete_compute(id_temp);
       tflag = 0;
     }
-    delete [] id_temp;
+    delete[] id_temp;
     id_temp = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(arg[1]);
-    if (icompute < 0)
-      error->all(FLERR,"Could not find fix_modify temperature ID");
-    temperature = modify->compute[icompute];
+    temperature = modify->get_compute_by_id(id_temp);
+    if (!temperature)
+      error->all(FLERR,"Could not find fix_modify {} temperature compute ID {}", id, id_temp);
 
     if (temperature->tempflag == 0)
-      error->all(FLERR,
-                 "Fix_modify temperature ID does not compute temperature");
+      error->all(FLERR, "Fix_modify {} temperature compute {} does not compute temperature",
+                 id, id_temp);
     if (temperature->igroup != 0 && comm->me == 0)
-      error->warning(FLERR,"Temperature for fix modify is not for group all");
+      error->warning(FLERR,"Temperature compute {} for fix modify {} is not for group all",
+                     id, id_temp);
 
     // reset id_temp of pressure to new temperature ID
 
-    icompute = modify->find_compute(id_press);
-    if (icompute < 0)
-      error->all(FLERR,"Pressure ID for fix modify does not exist");
-    modify->compute[icompute]->reset_extra_compute_fix(id_temp);
+    pressure = modify->get_compute_by_id(id_press);
+    if (!pressure)
+      error->all(FLERR,"Pressure compute ID {} for fix modify {} does not exist", id_press, id);
+    pressure->reset_extra_compute_fix(id_temp);
 
     return 2;
 
   } else if (strcmp(arg[0],"press") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
     if (pflag) {
       modify->delete_compute(id_press);
       pflag = 0;
     }
-    delete [] id_press;
+    delete[] id_press;
     id_press = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(arg[1]);
-    if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
-    pressure = modify->compute[icompute];
+    pressure = modify->get_compute_by_id(id_press);
+    if (!pressure)
+      error->all(FLERR,"Could not find fix_modify {} compute pressure ID {}", id, id_press);
 
     if (pressure->pressflag == 0)
-      error->all(FLERR,"Fix_modify pressure ID does not compute pressure");
+      error->all(FLERR,"Fix_modify {} pressure compute {} does not compute pressure", id, id_press);
     return 2;
   }
   return 0;
diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp
index de24d9d652..bc6e61a69e 100644
--- a/src/fix_deform.cpp
+++ b/src/fix_deform.cpp
@@ -882,7 +882,7 @@ void FixDeform::end_of_step()
       if (mask[i] & groupbit)
         domain->x2lamda(x[i],x[i]);
 
-    for (auto ifix : rfix)
+    for (auto &ifix : rfix)
       ifix->deform(0);
   }
 
@@ -921,7 +921,7 @@ void FixDeform::end_of_step()
       if (mask[i] & groupbit)
         domain->lamda2x(x[i],x[i]);
 
-    for (auto ifix : rfix)
+    for (auto &ifix : rfix)
       ifix->deform(1);
   }
 
diff --git a/src/fix_deposit.cpp b/src/fix_deposit.cpp
index fd6eb3e36a..be30fbc97b 100644
--- a/src/fix_deposit.cpp
+++ b/src/fix_deposit.cpp
@@ -117,7 +117,7 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
       if (atom->molecular == Atom::TEMPLATE && onemols != atom->avec->onemols)
         error->all(FLERR,"Fix deposit molecule template ID must be same "
                    "as atom_style template ID");
-      onemols[i]->check_attributes(0);
+      onemols[i]->check_attributes();
 
       // fix deposit uses geoemetric center of molecule for insertion
 
diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp
index cc3b79c45d..fc8240ae44 100644
--- a/src/fix_enforce2d.cpp
+++ b/src/fix_enforce2d.cpp
@@ -93,11 +93,11 @@ void FixEnforce2D::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp
index cf559043cf..7d8b5aa906 100644
--- a/src/fix_gravity.cpp
+++ b/src/fix_gravity.cpp
@@ -181,7 +181,7 @@ int FixGravity::setmask()
 void FixGravity::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -245,9 +245,9 @@ void FixGravity::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp
index 3f99d14a8c..ab9ef08e30 100644
--- a/src/fix_indent.cpp
+++ b/src/fix_indent.cpp
@@ -43,7 +43,7 @@ FixIndent::FixIndent(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   xstr(nullptr), ystr(nullptr), zstr(nullptr), rstr(nullptr), pstr(nullptr)
 {
-  if (narg < 4) error->all(FLERR,"Illegal fix indent command");
+  if (narg < 4) utils::missing_cmd_args(FLERR, "fix indent", error);
 
   scalar_flag = 1;
   vector_flag = 1;
@@ -83,7 +83,7 @@ FixIndent::FixIndent(LAMMPS *lmp, int narg, char **arg) :
     if (cdim == 0 && !pstr) pvalue *= xscale;
     else if (cdim == 1 && !pstr) pvalue *= yscale;
     else if (cdim == 2 && !pstr) pvalue *= zscale;
-  } else error->all(FLERR,"Illegal fix indent command");
+  } else error->all(FLERR,"Unknown fix indent keyword: {}", istyle);
 
   varflag = 0;
   if (xstr || ystr || zstr || rstr || pstr) varflag = 1;
@@ -121,41 +121,41 @@ void FixIndent::init()
   if (xstr) {
     xvar = input->variable->find(xstr);
     if (xvar < 0)
-      error->all(FLERR,"Variable name for fix indent does not exist");
+      error->all(FLERR,"Variable {} for fix indent does not exist", xstr);
     if (!input->variable->equalstyle(xvar))
-      error->all(FLERR,"Variable for fix indent is invalid style");
+      error->all(FLERR,"Variable {} for fix indent is invalid style", xstr);
   }
   if (ystr) {
     yvar = input->variable->find(ystr);
     if (yvar < 0)
-      error->all(FLERR,"Variable name for fix indent does not exist");
+      error->all(FLERR,"Variable {} for fix indent does not exist", ystr);
     if (!input->variable->equalstyle(yvar))
-      error->all(FLERR,"Variable for fix indent is not equal style");
+      error->all(FLERR,"Variable {} for fix indent is invalid style", ystr);
   }
   if (zstr) {
     zvar = input->variable->find(zstr);
     if (zvar < 0)
-      error->all(FLERR,"Variable name for fix indent does not exist");
+      error->all(FLERR,"Variable {} for fix indent does not exist", zstr);
     if (!input->variable->equalstyle(zvar))
-      error->all(FLERR,"Variable for fix indent is not equal style");
+      error->all(FLERR,"Variable {} for fix indent is invalid style", zstr);
   }
   if (rstr) {
     rvar = input->variable->find(rstr);
     if (rvar < 0)
-      error->all(FLERR,"Variable name for fix indent does not exist");
+      error->all(FLERR,"Variable {} for fix indent does not exist", rstr);
     if (!input->variable->equalstyle(rvar))
-      error->all(FLERR,"Variable for fix indent is not equal style");
+      error->all(FLERR,"Variable {} for fix indent is invalid style", rstr);
   }
   if (pstr) {
     pvar = input->variable->find(pstr);
     if (pvar < 0)
-      error->all(FLERR,"Variable name for fix indent does not exist");
+      error->all(FLERR,"Variable {} for fix indent does not exist", pstr);
     if (!input->variable->equalstyle(pvar))
-      error->all(FLERR,"Variable for fix indent is not equal style");
+      error->all(FLERR,"Variable {} for fix indent is invalid style", pstr);
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -167,9 +167,9 @@ void FixIndent::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
@@ -405,7 +405,7 @@ double FixIndent::compute_vector(int n)
 
 void FixIndent::options(int narg, char **arg)
 {
-  if (narg < 0) error->all(FLERR,"Illegal fix indent command");
+  if (narg < 0) utils::missing_cmd_args(FLERR, "fix indent", error);
 
   istyle = NONE;
   xstr = ystr = zstr = rstr = pstr = nullptr;
@@ -416,7 +416,7 @@ void FixIndent::options(int narg, char **arg)
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"sphere") == 0) {
-      if (iarg+5 > narg) error->all(FLERR,"Illegal fix indent command");
+      if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "fix indent sphere", error);
 
       if (utils::strmatch(arg[iarg+1],"^v_")) {
         xstr = utils::strdup(arg[iarg+1]+2);
@@ -435,7 +435,7 @@ void FixIndent::options(int narg, char **arg)
       iarg += 5;
 
     } else if (strcmp(arg[iarg],"cylinder") == 0) {
-      if (iarg+5 > narg) error->all(FLERR,"Illegal fix indent command");
+      if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "fix indent cylinder", error);
 
       if (strcmp(arg[iarg+1],"x") == 0) {
         cdim = 0;
@@ -461,7 +461,7 @@ void FixIndent::options(int narg, char **arg)
         if (utils::strmatch(arg[iarg+3],"^v_")) {
           ystr = utils::strdup(arg[iarg+3]+2);
         } else yvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
-      } else error->all(FLERR,"Illegal fix indent command");
+      } else error->all(FLERR,"Unknown fix indent cylinder argument: {}", arg[iarg+1]);
 
       if (utils::strmatch(arg[iarg+4],"^v_")) {
         rstr = utils::strdup(arg[iarg+4]+2);
@@ -471,11 +471,11 @@ void FixIndent::options(int narg, char **arg)
       iarg += 5;
 
     } else if (strcmp(arg[iarg],"plane") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix indent command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix indent plane", error);
       if (strcmp(arg[iarg+1],"x") == 0) cdim = 0;
       else if (strcmp(arg[iarg+1],"y") == 0) cdim = 1;
       else if (strcmp(arg[iarg+1],"z") == 0) cdim = 2;
-      else error->all(FLERR,"Illegal fix indent command");
+      else error->all(FLERR,"Unknown fix indent plane argument: {}", arg[iarg+1]);
 
       if (utils::strmatch(arg[iarg+2],"^v_")) {
         pstr = utils::strdup(arg[iarg+2]+2);
@@ -483,23 +483,23 @@ void FixIndent::options(int narg, char **arg)
 
       if (strcmp(arg[iarg+3],"lo") == 0) planeside = -1;
       else if (strcmp(arg[iarg+3],"hi") == 0) planeside = 1;
-      else error->all(FLERR,"Illegal fix indent command");
+      else error->all(FLERR,"Unknown fix indent plane argument: {}", arg[iarg+3]);
       istyle = PLANE;
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"units") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix indent command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix indent units", error);
       if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
       else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
-      else error->all(FLERR,"Illegal fix indent command");
+      else error->all(FLERR,"Unknown fix indent units argument: {}", arg[iarg+1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"side") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix indent command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix indent side", error);
       if (strcmp(arg[iarg+1],"in") == 0) side = INSIDE;
       else if (strcmp(arg[iarg+1],"out") == 0) side = OUTSIDE;
-      else error->all(FLERR,"Illegal fix indent command");
+      else error->all(FLERR,"Unknown fix indent side argument: {}", arg[iarg+1]);
       iarg += 2;
-    } else error->all(FLERR,"Illegal fix indent command");
+    } else error->all(FLERR,"Unknown fix indent argument: {}", arg[iarg]);
   }
 }
diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 98b8f5274a..84a628eefe 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -44,21 +43,20 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{NOBIAS,BIAS};
-enum{CONSTANT,EQUAL,ATOM};
+enum { NOBIAS, BIAS };
+enum { CONSTANT, EQUAL, ATOM };
 
-#define SINERTIA 0.4          // moment of inertia prefactor for sphere
-#define EINERTIA 0.2          // moment of inertia prefactor for ellipsoid
+#define SINERTIA 0.4    // moment of inertia prefactor for sphere
+#define EINERTIA 0.2    // moment of inertia prefactor for ellipsoid
 
 /* ---------------------------------------------------------------------- */
 
 FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg),
-  gjfflag(0), gfactor1(nullptr), gfactor2(nullptr), ratio(nullptr), tstr(nullptr),
-  flangevin(nullptr), tforce(nullptr), franprev(nullptr),
-  lv(nullptr), id_temp(nullptr), random(nullptr)
+    Fix(lmp, narg, arg), gjfflag(0), gfactor1(nullptr), gfactor2(nullptr), ratio(nullptr),
+    tstr(nullptr), flangevin(nullptr), tforce(nullptr), franprev(nullptr), lv(nullptr),
+    id_temp(nullptr), random(nullptr)
 {
-  if (narg < 7) error->all(FLERR,"Illegal fix langevin command");
+  if (narg < 7) error->all(FLERR, "Illegal fix langevin command");
 
   dynamic_group_allow = 1;
   scalar_flag = 1;
@@ -67,30 +65,30 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
   ecouple_flag = 1;
   nevery = 1;
 
-  if (utils::strmatch(arg[3],"^v_")) {
-    tstr = utils::strdup(arg[3]+2);
+  if (utils::strmatch(arg[3], "^v_")) {
+    tstr = utils::strdup(arg[3] + 2);
   } else {
-    t_start = utils::numeric(FLERR,arg[3],false,lmp);
+    t_start = utils::numeric(FLERR, arg[3], false, lmp);
     t_target = t_start;
     tstyle = CONSTANT;
   }
 
-  t_stop = utils::numeric(FLERR,arg[4],false,lmp);
-  t_period = utils::numeric(FLERR,arg[5],false,lmp);
-  seed = utils::inumeric(FLERR,arg[6],false,lmp);
+  t_stop = utils::numeric(FLERR, arg[4], false, lmp);
+  t_period = utils::numeric(FLERR, arg[5], false, lmp);
+  seed = utils::inumeric(FLERR, arg[6], false, lmp);
 
-  if (t_period <= 0.0) error->all(FLERR,"Fix langevin period must be > 0.0");
-  if (seed <= 0) error->all(FLERR,"Illegal fix langevin command");
+  if (t_period <= 0.0) error->all(FLERR, "Fix langevin period must be > 0.0");
+  if (seed <= 0) error->all(FLERR, "Illegal fix langevin command");
 
   // initialize Marsaglia RNG with processor-unique seed
 
-  random = new RanMars(lmp,seed + comm->me);
+  random = new RanMars(lmp, seed + comm->me);
 
   // allocate per-type arrays for force prefactors
 
-  gfactor1 = new double[atom->ntypes+1];
-  gfactor2 = new double[atom->ntypes+1];
-  ratio = new double[atom->ntypes+1];
+  gfactor1 = new double[atom->ntypes + 1];
+  gfactor2 = new double[atom->ntypes + 1];
+  ratio = new double[atom->ntypes + 1];
 
   // optional args
 
@@ -105,48 +103,48 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
 
   int iarg = 7;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"angmom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
-      if (strcmp(arg[iarg+1],"no") == 0) ascale = 0.0;
-      else ascale = utils::numeric(FLERR,arg[iarg+1],false,lmp);
+    if (strcmp(arg[iarg], "angmom") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix langevin command");
+      if (strcmp(arg[iarg + 1], "no") == 0)
+        ascale = 0.0;
+      else
+        ascale = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"gjf") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
-      if (strcmp(arg[iarg+1],"no") == 0) {
+    } else if (strcmp(arg[iarg], "gjf") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix langevin command");
+      if (strcmp(arg[iarg + 1], "no") == 0) {
         gjfflag = 0;
         osflag = 0;
-      }
-      else if (strcmp(arg[iarg+1],"vfull") == 0) {
+      } else if (strcmp(arg[iarg + 1], "vfull") == 0) {
         gjfflag = 1;
         osflag = 1;
-      }
-      else if (strcmp(arg[iarg+1],"vhalf") == 0) {
+      } else if (strcmp(arg[iarg + 1], "vhalf") == 0) {
         gjfflag = 1;
         osflag = 0;
-      }
-      else error->all(FLERR,"Illegal fix langevin command");
+      } else
+        error->all(FLERR, "Illegal fix langevin command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"omega") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
-      oflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+    } else if (strcmp(arg[iarg], "omega") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix langevin command");
+      oflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"scale") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal fix langevin command");
-      int itype = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      double scale = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      if (itype <= 0 || itype > atom->ntypes)
-        error->all(FLERR,"Illegal fix langevin command");
+    } else if (strcmp(arg[iarg], "scale") == 0) {
+      if (iarg + 3 > narg) error->all(FLERR, "Illegal fix langevin command");
+      int itype = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      double scale = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
+      if (itype <= 0 || itype > atom->ntypes) error->all(FLERR, "Illegal fix langevin command");
       ratio[itype] = scale;
       iarg += 3;
-    } else if (strcmp(arg[iarg],"tally") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
-      tallyflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+    } else if (strcmp(arg[iarg], "tally") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix langevin command");
+      tallyflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"zero") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin command");
-      zeroflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+    } else if (strcmp(arg[iarg], "zero") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix langevin command");
+      zeroflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else error->all(FLERR,"Illegal fix langevin command");
+    } else
+      error->all(FLERR, "Illegal fix langevin command");
   }
 
   // set temperature = nullptr, user can override via fix_modify if wants bias
@@ -175,7 +173,7 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
     FixLangevin::grow_arrays(atom->nmax);
     atom->add_callback(Atom::GROW);
 
-  // initialize franprev to zero
+    // initialize franprev to zero
 
     int nlocal = atom->nlocal;
     for (int i = 0; i < nlocal; i++) {
@@ -194,18 +192,18 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
 FixLangevin::~FixLangevin()
 {
   delete random;
-  delete [] tstr;
-  delete [] gfactor1;
-  delete [] gfactor2;
-  delete [] ratio;
-  delete [] id_temp;
+  delete[] tstr;
+  delete[] gfactor1;
+  delete[] gfactor2;
+  delete[] ratio;
+  delete[] id_temp;
   memory->destroy(flangevin);
   memory->destroy(tforce);
 
   if (gjfflag) {
     memory->destroy(franprev);
     memory->destroy(lv);
-    atom->delete_callback(id,Atom::GROW);
+    atom->delete_callback(id, Atom::GROW);
   }
 }
 
@@ -226,34 +224,38 @@ int FixLangevin::setmask()
 void FixLangevin::init()
 {
   if (gjfflag) {
-    if (t_period*2 == update->dt)
-      error->all(FLERR,"Fix langevin gjf cannot have t_period equal to dt/2");
+    if (t_period * 2 == update->dt)
+      error->all(FLERR, "Fix langevin gjf cannot have t_period equal to dt/2");
 
     // warn if any integrate fix comes after this one
     int before = 1;
     int flag = 0;
     for (int i = 0; i < modify->nfix; i++) {
-      if (strcmp(id,modify->fix[i]->id) == 0) before = 0;
-      else if ((modify->fmask[i] && utils::strmatch(modify->fix[i]->style,"^nve")) && before) flag = 1;
+      auto ifix = modify->get_fix_by_index(i);
+      if (strcmp(id, ifix->id) == 0)
+        before = 0;
+      else if ((modify->fmask[i] && utils::strmatch(ifix->style, "^nve")) && before)
+        flag = 1;
     }
-    if (flag)
-      error->all(FLERR,"Fix langevin gjf should come before fix nve");
+    if (flag) error->all(FLERR, "Fix langevin gjf should come before fix nve");
   }
 
   if (oflag && !atom->sphere_flag)
-    error->all(FLERR,"Fix langevin omega requires atom style sphere");
+    error->all(FLERR, "Fix langevin omega requires atom style sphere");
   if (ascale && !atom->ellipsoid_flag)
-    error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid");
+    error->all(FLERR, "Fix langevin angmom requires atom style ellipsoid");
 
   // check variable
 
   if (tstr) {
     tvar = input->variable->find(tstr);
-    if (tvar < 0)
-      error->all(FLERR,"Variable name for fix langevin does not exist");
-    if (input->variable->equalstyle(tvar)) tstyle = EQUAL;
-    else if (input->variable->atomstyle(tvar)) tstyle = ATOM;
-    else error->all(FLERR,"Variable for fix langevin is invalid style");
+    if (tvar < 0) error->all(FLERR, "Variable name {} for fix langevin does not exist", tstr);
+    if (input->variable->equalstyle(tvar))
+      tstyle = EQUAL;
+    else if (input->variable->atomstyle(tvar))
+      tstyle = ATOM;
+    else
+      error->all(FLERR, "Variable {} for fix langevin is invalid style", tstr);
   }
 
   // if oflag or ascale set, check that all group particles are finite-size
@@ -265,14 +267,12 @@ void FixLangevin::init()
 
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit)
-        if (radius[i] == 0.0)
-          error->one(FLERR,"Fix langevin omega requires extended particles");
+        if (radius[i] == 0.0) error->one(FLERR, "Fix langevin omega requires extended particles");
   }
 
   if (ascale) {
-    avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-    if (!avec)
-      error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid");
+    avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+    if (!avec) error->all(FLERR, "Fix langevin angmom requires atom style ellipsoid");
 
     int *ellipsoid = atom->ellipsoid;
     int *mask = atom->mask;
@@ -280,8 +280,7 @@ void FixLangevin::init()
 
     for (int i = 0; i < nlocal; i++)
       if (mask[i] & groupbit)
-        if (ellipsoid[i] < 0)
-          error->one(FLERR,"Fix langevin angmom requires extended particles");
+        if (ellipsoid[i] < 0) error->one(FLERR, "Fix langevin angmom requires extended particles");
   }
 
   // set force prefactors
@@ -289,30 +288,30 @@ void FixLangevin::init()
   if (!atom->rmass) {
     for (int i = 1; i <= atom->ntypes; i++) {
       gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v;
+      gfactor2[i] = sqrt(atom->mass[i]) / force->ftm2v;
       if (gjfflag)
-        gfactor2[i] = sqrt(atom->mass[i]) *
-          sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
-          force->ftm2v;
+        gfactor2[i] *= sqrt(2.0 * force->boltz / t_period / update->dt / force->mvv2e);
       else
-        gfactor2[i] = sqrt(atom->mass[i]) *
-          sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
-          force->ftm2v;
-      gfactor1[i] *= 1.0/ratio[i];
-      gfactor2[i] *= 1.0/sqrt(ratio[i]);
+        gfactor2[i] *= sqrt(24.0 * force->boltz / t_period / update->dt / force->mvv2e);
+      gfactor1[i] *= 1.0 / ratio[i];
+      gfactor2[i] *= 1.0 / sqrt(ratio[i]);
     }
   }
 
-  if (temperature && temperature->tempbias) tbiasflag = BIAS;
-  else tbiasflag = NOBIAS;
+  if (temperature && temperature->tempbias)
+    tbiasflag = BIAS;
+  else
+    tbiasflag = NOBIAS;
 
-  if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+  if (utils::strmatch(update->integrate_style, "^respa")) {
+    nlevels_respa = (static_cast<Respa *>(update->integrate))->nlevels;
+    if (gjfflag) error->all(FLERR, "Fix langevin gjf and run style respa are not compatible");
+  }
 
-  if (utils::strmatch(update->integrate_style,"^respa") && gjfflag)
-    error->all(FLERR,"Fix langevin gjf and respa are not compatible");
-
-  if (gjfflag) gjfa = (1.0-update->dt/2.0/t_period)/(1.0+update->dt/2.0/t_period);
-  if (gjfflag) gjfsib = sqrt(1.0+update->dt/2.0/t_period);
+  if (gjfflag) {
+    gjfa = (1.0 - update->dt / 2.0 / t_period) / (1.0 + update->dt / 2.0 / t_period);
+    gjfsib = sqrt(1.0 + update->dt / 2.0 / t_period);
+  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -336,13 +335,11 @@ void FixLangevin::setup(int vflag)
           v[i][0] -= dtfm * f[i][0];
           v[i][1] -= dtfm * f[i][1];
           v[i][2] -= dtfm * f[i][2];
-          if (tbiasflag)
-            temperature->remove_bias(i,v[i]);
-          v[i][0] /= gjfa*gjfsib*gjfsib;
-          v[i][1] /= gjfa*gjfsib*gjfsib;
-          v[i][2] /= gjfa*gjfsib*gjfsib;
-          if (tbiasflag)
-            temperature->restore_bias(i,v[i]);
+          if (tbiasflag) temperature->remove_bias(i, v[i]);
+          v[i][0] /= gjfa * gjfsib * gjfsib;
+          v[i][1] /= gjfa * gjfsib * gjfsib;
+          v[i][2] /= gjfa * gjfsib * gjfsib;
+          if (tbiasflag) temperature->restore_bias(i, v[i]);
         }
 
     } else {
@@ -352,22 +349,21 @@ void FixLangevin::setup(int vflag)
           v[i][0] -= dtfm * f[i][0];
           v[i][1] -= dtfm * f[i][1];
           v[i][2] -= dtfm * f[i][2];
-          if (tbiasflag)
-            temperature->remove_bias(i,v[i]);
-          v[i][0] /= gjfa*gjfsib*gjfsib;
-          v[i][1] /= gjfa*gjfsib*gjfsib;
-          v[i][2] /= gjfa*gjfsib*gjfsib;
-          if (tbiasflag)
-            temperature->restore_bias(i,v[i]);
+          if (tbiasflag) temperature->remove_bias(i, v[i]);
+          v[i][0] /= gjfa * gjfsib * gjfsib;
+          v[i][1] /= gjfa * gjfsib * gjfsib;
+          v[i][2] /= gjfa * gjfsib * gjfsib;
+          if (tbiasflag) temperature->restore_bias(i, v[i]);
         }
     }
   }
-  if (utils::strmatch(update->integrate_style,"^verlet"))
+  if (utils::strmatch(update->integrate_style, "^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
-    post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    auto respa = static_cast<Respa *>(update->integrate);
+    respa->copy_flevel_f(nlevels_respa - 1);
+    post_force_respa(vflag, nlevels_respa - 1, 0);
+    respa->copy_f_flevel(nlevels_respa - 1);
   }
   if (gjfflag) {
     double dtfm;
@@ -390,7 +386,7 @@ void FixLangevin::setup(int vflag)
           lv[i][1] = v[i][1];
           lv[i][2] = v[i][2];
         }
-//
+      //
     } else {
       for (int i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) {
@@ -427,6 +423,7 @@ void FixLangevin::initial_integrate(int /* vflag */)
 }
 
 /* ---------------------------------------------------------------------- */
+// clang-format off
 
 void FixLangevin::post_force(int /*vflag*/)
 {
@@ -575,8 +572,7 @@ void FixLangevin::post_force_respa(int vflag, int ilevel, int /*iloop*/)
    modify forces using one of the many Langevin styles
 ------------------------------------------------------------------------- */
 
-template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
-           int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
+template<int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, int Tp_BIAS, int Tp_RMASS, int Tp_ZERO>
 void FixLangevin::post_force_templated()
 {
   double gamma1,gamma2;
@@ -988,6 +984,7 @@ void FixLangevin::end_of_step()
   energy += energy_onestep*update->dt;
 }
 
+// clang-format on
 /* ---------------------------------------------------------------------- */
 
 void FixLangevin::reset_target(double t_new)
@@ -1001,20 +998,17 @@ void FixLangevin::reset_dt()
 {
   if (atom->mass) {
     for (int i = 1; i <= atom->ntypes; i++) {
+      gfactor2[i] = sqrt(atom->mass[i]) / force->ftm2v;
       if (gjfflag)
-        gfactor2[i] = sqrt(atom->mass[i]) *
-          sqrt(2.0*force->boltz/t_period/update->dt/force->mvv2e) /
-          force->ftm2v;
+        gfactor2[i] *= sqrt(2.0 * force->boltz / t_period / update->dt / force->mvv2e);
       else
-        gfactor2[i] = sqrt(atom->mass[i]) *
-          sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) /
-          force->ftm2v;
-      gfactor2[i] *= 1.0/sqrt(ratio[i]);
+        gfactor2[i] *= sqrt(24.0 * force->boltz / t_period / update->dt / force->mvv2e);
+      gfactor2[i] *= 1.0 / sqrt(ratio[i]);
     }
   }
   if (gjfflag) {
-    gjfa = (1.0-update->dt/2.0/t_period)/(1.0+update->dt/2.0/t_period);
-    gjfsib = sqrt(1.0+update->dt/2.0/t_period);
+    gjfa = (1.0 - update->dt / 2.0 / t_period) / (1.0 + update->dt / 2.0 / t_period);
+    gjfsib = sqrt(1.0 + update->dt / 2.0 / t_period);
   }
 }
 
@@ -1022,21 +1016,19 @@ void FixLangevin::reset_dt()
 
 int FixLangevin::modify_param(int narg, char **arg)
 {
-  if (strcmp(arg[0],"temp") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
-    delete [] id_temp;
+  if (strcmp(arg[0], "temp") == 0) {
+    if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
+    delete[] id_temp;
     id_temp = utils::strdup(arg[1]);
-
-    int icompute = modify->find_compute(id_temp);
-    if (icompute < 0)
-      error->all(FLERR,"Could not find fix_modify temperature ID");
-    temperature = modify->compute[icompute];
+    temperature = modify->get_compute_by_id(id_temp);
+    if (!temperature)
+      error->all(FLERR, "Could not find fix_modify temperature compute ID: {}", id_temp);
 
     if (temperature->tempflag == 0)
-      error->all(FLERR,
-                 "Fix_modify temperature ID does not compute temperature");
+      error->all(FLERR, "Fix_modify temperature compute {} does not compute temperature", id_temp);
     if (temperature->igroup != igroup && comm->me == 0)
-      error->warning(FLERR,"Group for fix_modify temp != fix group");
+      error->warning(FLERR, "Group for fix_modify temp != fix group: {} vs {}",
+                     group->names[igroup], group->names[temperature->igroup]);
     return 2;
   }
   return 0;
@@ -1059,29 +1051,27 @@ double FixLangevin::compute_scalar()
     if (!gjfflag) {
       for (int i = 0; i < nlocal; i++)
         if (mask[i] & groupbit)
-          energy_onestep += flangevin[i][0]*v[i][0] + flangevin[i][1]*v[i][1] +
-                            flangevin[i][2]*v[i][2];
-      energy = 0.5*energy_onestep*update->dt;
+          energy_onestep +=
+              flangevin[i][0] * v[i][0] + flangevin[i][1] * v[i][1] + flangevin[i][2] * v[i][2];
+      energy = 0.5 * energy_onestep * update->dt;
     } else {
       for (int i = 0; i < nlocal; i++)
         if (mask[i] & groupbit) {
-          if (tbiasflag)
-            temperature->remove_bias(i, lv[i]);
-          energy_onestep += flangevin[i][0]*lv[i][0] + flangevin[i][1]*lv[i][1] +
-                            flangevin[i][2]*lv[i][2];
-          if (tbiasflag)
-            temperature->restore_bias(i, lv[i]);
+          if (tbiasflag) temperature->remove_bias(i, lv[i]);
+          energy_onestep +=
+              flangevin[i][0] * lv[i][0] + flangevin[i][1] * lv[i][1] + flangevin[i][2] * lv[i][2];
+          if (tbiasflag) temperature->restore_bias(i, lv[i]);
         }
-      energy = -0.5*energy_onestep*update->dt;
+      energy = -0.5 * energy_onestep * update->dt;
     }
   }
 
   // convert midstep energy back to previous fullstep energy
 
-  double energy_me = energy - 0.5*energy_onestep*update->dt;
+  double energy_me = energy - 0.5 * energy_onestep * update->dt;
 
   double energy_all;
-  MPI_Allreduce(&energy_me,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
+  MPI_Allreduce(&energy_me, &energy_all, 1, MPI_DOUBLE, MPI_SUM, world);
   return -energy_all;
 }
 
@@ -1092,9 +1082,7 @@ double FixLangevin::compute_scalar()
 void *FixLangevin::extract(const char *str, int &dim)
 {
   dim = 0;
-  if (strcmp(str,"t_target") == 0) {
-    return &t_target;
-  }
+  if (strcmp(str, "t_target") == 0) { return &t_target; }
   return nullptr;
 }
 
@@ -1105,9 +1093,9 @@ void *FixLangevin::extract(const char *str, int &dim)
 double FixLangevin::memory_usage()
 {
   double bytes = 0.0;
-  if (gjfflag) bytes += (double)atom->nmax*6 * sizeof(double);
-  if (tallyflag || osflag) bytes += (double)atom->nmax*3 * sizeof(double);
-  if (tforce) bytes += (double)atom->nmax * sizeof(double);
+  if (gjfflag) bytes += (double) atom->nmax * 6 * sizeof(double);
+  if (tallyflag || osflag) bytes += (double) atom->nmax * 3 * sizeof(double);
+  if (tforce) bytes += (double) atom->nmax * sizeof(double);
   return bytes;
 }
 
@@ -1117,8 +1105,8 @@ double FixLangevin::memory_usage()
 
 void FixLangevin::grow_arrays(int nmax)
 {
-  memory->grow(franprev,nmax,3,"fix_langevin:franprev");
-  memory->grow(lv,nmax,3,"fix_langevin:lv");
+  memory->grow(franprev, nmax, 3, "fix_langevin:franprev");
+  memory->grow(lv, nmax, 3, "fix_langevin:lv");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/fix_lineforce.cpp b/src/fix_lineforce.cpp
index d9408efb48..fa284d3ed2 100644
--- a/src/fix_lineforce.cpp
+++ b/src/fix_lineforce.cpp
@@ -62,11 +62,11 @@ void FixLineForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index cb0408a50c..a1b46c51fb 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -60,7 +60,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
   eta_mass(nullptr), etap(nullptr), etap_dot(nullptr), etap_dotdot(nullptr),
   etap_mass(nullptr)
 {
-  if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+  if (narg < 4) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph", error);
 
   restart_global = 1;
   dynamic_group_allow = 1;
@@ -130,7 +130,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
 
   while (iarg < narg) {
     if (strcmp(arg[iarg],"temp") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph temp", error);
       tstat_flag = 1;
       t_start = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       t_target = t_start;
@@ -142,7 +142,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"iso") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph iso", error);
       pcouple = XYZ;
       p_start[0] = p_start[1] = p_start[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[0] = p_stop[1] = p_stop[2] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
@@ -155,7 +155,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       }
       iarg += 4;
     } else if (strcmp(arg[iarg],"aniso") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph aniso", error);
       pcouple = NONE;
       p_start[0] = p_start[1] = p_start[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[0] = p_stop[1] = p_stop[2] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
@@ -168,7 +168,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       }
       iarg += 4;
     } else if (strcmp(arg[iarg],"tri") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph tri", error);
       pcouple = NONE;
       scalexy = scalexz = scaleyz = 0;
       p_start[0] = p_start[1] = p_start[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
@@ -191,7 +191,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       }
       iarg += 4;
     } else if (strcmp(arg[iarg],"x") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph x", error);
       p_start[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[0] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       p_period[0] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -199,7 +199,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       deviatoric_flag = 1;
       iarg += 4;
     } else if (strcmp(arg[iarg],"y") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph y", error);
       p_start[1] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       p_period[1] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -207,7 +207,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       deviatoric_flag = 1;
       iarg += 4;
     } else if (strcmp(arg[iarg],"z") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph z", error);
       p_start[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[2] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       p_period[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -218,7 +218,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation");
 
     } else if (strcmp(arg[iarg],"yz") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph yz", error);
       p_start[3] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[3] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       p_period[3] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -229,7 +229,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       if (dimension == 2)
         error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation");
     } else if (strcmp(arg[iarg],"xz") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph xz", error);
       p_start[4] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[4] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       p_period[4] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -240,7 +240,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       if (dimension == 2)
         error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation");
     } else if (strcmp(arg[iarg],"xy") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph xy", error);
       p_start[5] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_stop[5] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       p_period[5] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -250,7 +250,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"couple") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph couple", error);
       if (strcmp(arg[iarg+1],"xyz") == 0) pcouple = XYZ;
       else if (strcmp(arg[iarg+1],"xy") == 0) pcouple = XY;
       else if (strcmp(arg[iarg+1],"yz") == 0) pcouple = YZ;
@@ -260,18 +260,18 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"drag") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph drag", error);
       drag = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      if (drag < 0.0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (drag < 0.0) error->all(FLERR, "Invalid fix nvt/npt/nph drag argument: {}", drag);
       iarg += 2;
     } else if (strcmp(arg[iarg],"ptemp") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph ptemp", error);
       p_temp = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_temp_flag = 1;
-      if (p_temp <= 0.0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (p_temp <= 0.0) error->all(FLERR, "Invalid fix nvt/npt/nph ptemp argument: {}", p_temp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"dilate") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph dilate", error);
       if (strcmp(arg[iarg+1],"all") == 0) allremap = 1;
       else {
         allremap = 0;
@@ -284,62 +284,62 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"tchain") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph tchain", error);
       mtchain = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       // used by FixNVTSllod to preserve non-default value
       mtchain_default_flag = 0;
-      if (mtchain < 1) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (mtchain < 1) error->all(FLERR, "Invalid fix nvt/npt/nph tchain argument: {}", mtchain);
       iarg += 2;
     } else if (strcmp(arg[iarg],"pchain") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph pchain", error);
       mpchain = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (mpchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (mpchain < 0) error->all(FLERR, "Invalid fix nvt/npt/nph pchain argument: {}", mpchain);
       iarg += 2;
     } else if (strcmp(arg[iarg],"mtk") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph mtk", error);
       mtk_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"tloop") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph tloop", error);
       nc_tchain = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nc_tchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (nc_tchain < 0) error->all(FLERR, "Invalid fix nvt/npt/nph tloop argument: {}", nc_tchain);
       iarg += 2;
     } else if (strcmp(arg[iarg],"ploop") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph ploop", error);
       nc_pchain = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nc_pchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (nc_pchain < 0) error->all(FLERR, "Invalid fix nvt/npt/nph ploop argument: {}", nc_pchain);
       iarg += 2;
     } else if (strcmp(arg[iarg],"nreset") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph nreset", error);
       nreset_h0 = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nreset_h0 < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (nreset_h0 < 0) error->all(FLERR, "Invalid fix nvt/npt/nph nreset argument: {}", nreset_h0);
       iarg += 2;
     } else if (strcmp(arg[iarg],"scalexy") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph scalexy", error);
       scalexy = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"scalexz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph scalexz", error);
       scalexz = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"scaleyz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph scaleyz", error);
       scaleyz = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"flip") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph flip", error);
       flipflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"update") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph update", error);
       if (strcmp(arg[iarg+1],"dipole") == 0) dipole_flag = 1;
       else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) {
         dipole_flag = 1;
         dlm_flag = 1;
-      } else error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      } else error->all(FLERR, "Invalid fix nvt/npt/nph update argument: {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"fixedpoint") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix nvt/npt/nph fixedpoint", error);
       fixedpoint[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       fixedpoint[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       fixedpoint[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@@ -359,7 +359,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"ext") == 0) {
       iarg += 2;
 
-    } else error->all(FLERR,"Illegal fix nvt/npt/nph command");
+    } else error->all(FLERR,"Unknown fix nvt/npt/nph keyword: {}", arg[iarg]);
   }
 
   // error checks
@@ -648,7 +648,7 @@ void FixNH::init()
   if (pstat_flag)
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -658,19 +658,17 @@ void FixNH::init()
 
   // set temperature and pressure ptrs
 
-  int icompute = modify->find_compute(id_temp);
-  if (icompute < 0)
-    error->all(FLERR,"Temperature ID for fix nvt/npt does not exist");
-  temperature = modify->compute[icompute];
+  temperature = modify->get_compute_by_id(id_temp);
+  if (!temperature)
+    error->all(FLERR,"Temperature ID {} for fix nvt/npt does not exist", id_temp);
 
   if (temperature->tempbias) which = BIAS;
   else which = NOBIAS;
 
   if (pstat_flag) {
-    icompute = modify->find_compute(id_press);
-    if (icompute < 0)
-      error->all(FLERR,"Pressure ID for fix npt/nph does not exist");
-    pressure = modify->compute[icompute];
+    pressure = modify->get_compute_by_id(id_press);
+    if (!pressure)
+      error->all(FLERR,"Pressure ID {} for fix npt/nph does not exist", id_press);
   }
 
   // set timesteps and frequencies
@@ -721,8 +719,8 @@ void FixNH::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
@@ -1411,10 +1409,9 @@ int FixNH::modify_param(int narg, char **arg)
     delete [] id_temp;
     id_temp = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(arg[1]);
-    if (icompute < 0)
-      error->all(FLERR,"Could not find fix_modify temperature ID");
-    temperature = modify->compute[icompute];
+    temperature = modify->get_compute_by_id(arg[1]);
+    if (!temperature)
+      error->all(FLERR,"Could not find fix_modify temperature ID {}", arg[1]);
 
     if (temperature->tempflag == 0)
       error->all(FLERR,
@@ -1425,10 +1422,10 @@ int FixNH::modify_param(int narg, char **arg)
     // reset id_temp of pressure to new temperature ID
 
     if (pstat_flag) {
-      icompute = modify->find_compute(id_press);
-      if (icompute < 0)
-        error->all(FLERR,"Pressure ID for fix modify does not exist");
-      modify->compute[icompute]->reset_extra_compute_fix(id_temp);
+      auto icompute = modify->get_compute_by_id(id_press);
+      if (!icompute)
+        error->all(FLERR,"Pressure ID {} for fix modify does not exist", id_press);
+      icompute->reset_extra_compute_fix(id_temp);
     }
 
     return 2;
@@ -1443,9 +1440,8 @@ int FixNH::modify_param(int narg, char **arg)
     delete [] id_press;
     id_press = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(arg[1]);
-    if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
-    pressure = modify->compute[icompute];
+    pressure = modify->get_compute_by_id(arg[1]);
+    if (!pressure) error->all(FLERR,"Could not find fix_modify pressure ID {}", arg[1]);
 
     if (pressure->pressflag == 0)
       error->all(FLERR,"Fix_modify pressure ID does not compute pressure");
diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp
index 728036128a..fd8c4a4099 100644
--- a/src/fix_nve.cpp
+++ b/src/fix_nve.cpp
@@ -29,7 +29,7 @@ FixNVE::FixNVE(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
   if (!utils::strmatch(style,"^nve/sphere") && narg < 3)
-    error->all(FLERR,"Illegal fix nve command");
+    utils::missing_cmd_args(FLERR, "fix nve", error);
 
   dynamic_group_allow = 1;
   time_integrate = 1;
@@ -55,7 +55,7 @@ void FixNVE::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp
index cb6d7c7302..0ce217168e 100644
--- a/src/fix_nve_limit.cpp
+++ b/src/fix_nve_limit.cpp
@@ -32,7 +32,7 @@ using namespace FixConst;
 FixNVELimit::FixNVELimit(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
-  if (narg != 4) error->all(FLERR,"Illegal fix nve/limit command");
+  if (narg != 4) utils::missing_cmd_args(FLERR, "fix nve/limit", error);
 
   time_integrate = 1;
   scalar_flag = 1;
@@ -67,7 +67,7 @@ void FixNVELimit::init()
   ncount = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 
   // warn if using fix shake, which will lead to invalid constraint forces
 
diff --git a/src/fix_nve_noforce.cpp b/src/fix_nve_noforce.cpp
index 7b79dcc267..9124dfac3e 100644
--- a/src/fix_nve_noforce.cpp
+++ b/src/fix_nve_noforce.cpp
@@ -25,7 +25,7 @@ using namespace FixConst;
 
 FixNVENoforce::FixNVENoforce(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
-  if (narg != 3) error->all(FLERR, "Illegal fix nve/noforce command");
+  if (narg != 3) utils::missing_cmd_args(FLERR, "fix nve/noforce", error);
 
   time_integrate = 1;
 }
diff --git a/src/fix_nve_sphere.cpp b/src/fix_nve_sphere.cpp
index 5cc9167ed5..8ece78d011 100644
--- a/src/fix_nve_sphere.cpp
+++ b/src/fix_nve_sphere.cpp
@@ -35,7 +35,7 @@ enum{NODLM,DLM};
 FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) :
   FixNVE(lmp, narg, arg)
 {
-  if (narg < 3) error->all(FLERR,"Illegal fix nve/sphere command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "fix nve/sphere", error);
 
   time_integrate = 1;
 
@@ -49,12 +49,12 @@ FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) :
   int iarg = 3;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"update") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nve/sphere command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nve/sphere update", error);
       if (strcmp(arg[iarg+1],"dipole") == 0) extra = DIPOLE;
       else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) {
         extra = DIPOLE;
         dlm = DLM;
-      } else error->all(FLERR,"Illegal fix nve/sphere command");
+      } else error->all(FLERR,"Unknown keyword in fix nve/sphere update command: {}",arg[iarg+1]);
       iarg += 2;
     }
     else if (strcmp(arg[iarg],"disc")==0) {
@@ -63,7 +63,7 @@ FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Fix nve/sphere disc requires 2d simulation");
       iarg++;
     }
-    else error->all(FLERR,"Illegal fix nve/sphere command");
+    else error->all(FLERR,"Unknown keyword in fix nve/sphere command: {}",arg[iarg]);
   }
 
   // error checks
diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp
index 8c5116c070..a721afd2ee 100644
--- a/src/fix_nvt_sllod.cpp
+++ b/src/fix_nvt_sllod.cpp
@@ -73,7 +73,7 @@ void FixNVTSllod::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform "
                    "remap option");
       break;
diff --git a/src/fix_planeforce.cpp b/src/fix_planeforce.cpp
index 0d91f2b90e..c58b87630a 100644
--- a/src/fix_planeforce.cpp
+++ b/src/fix_planeforce.cpp
@@ -62,11 +62,11 @@ void FixPlaneForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp
index f80acce8c4..67802654ba 100644
--- a/src/fix_press_berendsen.cpp
+++ b/src/fix_press_berendsen.cpp
@@ -21,6 +21,7 @@
 #include "error.h"
 #include "fix_deform.h"
 #include "force.h"
+#include "group.h"
 #include "kspace.h"
 #include "modify.h"
 #include "update.h"
@@ -240,14 +241,14 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) :
 
 FixPressBerendsen::~FixPressBerendsen()
 {
-  delete [] rfix;
+  delete[] rfix;
 
   // delete temperature and pressure if fix created them
 
   if (tflag) modify->delete_compute(id_temp);
   if (pflag) modify->delete_compute(id_press);
-  delete [] id_temp;
-  delete [] id_press;
+  delete[] id_temp;
+  delete[] id_press;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -268,9 +269,9 @@ void FixPressBerendsen::init()
 
   // insure no conflict with fix deform
 
-  for (int i = 0; i < modify->nfix; i++)
-    if (strcmp(modify->fix[i]->style,"deform") == 0) {
-      int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+  for (const auto &ifix : modify->get_fix_list())
+    if (strcmp(ifix->style, "^deform") == 0) {
+      int *dimflag = static_cast<FixDeform *>(ifix)->dimflag;
       if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
           (p_flag[2] && dimflag[2]))
         error->all(FLERR,"Cannot use fix press/berendsen and "
@@ -279,18 +280,16 @@ void FixPressBerendsen::init()
 
   // set temperature and pressure ptrs
 
-  int icompute = modify->find_compute(id_temp);
-  if (icompute < 0)
-    error->all(FLERR,"Temperature ID for fix press/berendsen does not exist");
-  temperature = modify->compute[icompute];
+  temperature = modify->get_compute_by_id(id_temp);
+  if (!temperature)
+    error->all(FLERR, "Temperature compute ID {} for fix press/berendsen does not exist", id_temp);
 
   if (temperature->tempbias) which = BIAS;
   else which = NOBIAS;
 
-  icompute = modify->find_compute(id_press);
-  if (icompute < 0)
-    error->all(FLERR,"Pressure ID for fix press/berendsen does not exist");
-  pressure = modify->compute[icompute];
+  pressure = modify->get_compute_by_id(id_press);
+  if (!pressure)
+    error->all(FLERR, "Pressure compute ID {} for fix press/berendsen does not exist", id_press);
 
   // Kspace setting
 
@@ -300,13 +299,13 @@ void FixPressBerendsen::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;
 
   for (int i = 0; i < modify->nfix; i++)
     if (modify->fix[i]->rigid_flag) nrigid++;
-  if (nrigid) {
+  if (nrigid > 0) {
     rfix = new int[nrigid];
     nrigid = 0;
     for (int i = 0; i < modify->nfix; i++)
@@ -460,24 +459,25 @@ int FixPressBerendsen::modify_param(int narg, char **arg)
       modify->delete_compute(id_temp);
       tflag = 0;
     }
-    delete [] id_temp;
+    delete[] id_temp;
     id_temp = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(arg[1]);
-    if (icompute < 0) error->all(FLERR,"Could not find fix_modify temperature ID");
-    temperature = modify->compute[icompute];
+    temperature = modify->get_compute_by_id(arg[1]);
+    if (!temperature)
+      error->all(FLERR,"Could not find fix_modify temperature compute ID: ", arg[1]);
 
     if (temperature->tempflag == 0)
-      error->all(FLERR,"Fix_modify temperature ID does not compute temperature");
+      error->all(FLERR,"Fix_modify temperature compute {} does not compute temperature", arg[1]);
     if (temperature->igroup != 0 && comm->me == 0)
-      error->warning(FLERR,"Temperature for NPT is not for group all");
+      error->warning(FLERR,"Temperature compute {} for fix {} is not for group all: {}",
+                     arg[1], style, group->names[temperature->igroup]);
 
     // reset id_temp of pressure to new temperature ID
 
-    icompute = modify->find_compute(id_press);
-    if (icompute < 0)
-      error->all(FLERR,"Pressure ID for fix press/berendsen does not exist");
-    modify->compute[icompute]->reset_extra_compute_fix(id_temp);
+    auto icompute = modify->get_compute_by_id(id_press);
+    if (!icompute)
+      error->all(FLERR,"Pressure compute ID {} for fix {} does not exist", id_press, style);
+    icompute->reset_extra_compute_fix(id_temp);
 
     return 2;
 
@@ -487,15 +487,13 @@ int FixPressBerendsen::modify_param(int narg, char **arg)
       modify->delete_compute(id_press);
       pflag = 0;
     }
-    delete [] id_press;
+    delete[] id_press;
     id_press = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(arg[1]);
-    if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
-    pressure = modify->compute[icompute];
-
+    pressure = modify->get_compute_by_id(arg[1]);
+    if (pressure) error->all(FLERR,"Could not find fix_modify pressure compute ID: {}", arg[1]);
     if (pressure->pressflag == 0)
-      error->all(FLERR,"Fix_modify pressure ID does not compute pressure");
+      error->all(FLERR,"Fix_modify pressure compute {} does not compute pressure", arg[1]);
     return 2;
   }
   return 0;
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index 3e09815dfe..a6a1b997e3 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -30,8 +30,7 @@ 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");
 
@@ -300,12 +299,10 @@ 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();
           }
         }
       }
@@ -566,12 +563,10 @@ 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];
     }
   }
 }
@@ -671,8 +666,7 @@ 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];
@@ -739,8 +733,7 @@ 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++];
@@ -776,12 +769,10 @@ 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_recenter.cpp b/src/fix_recenter.cpp
index 1f2fedc842..b5a1d39d1a 100644
--- a/src/fix_recenter.cpp
+++ b/src/fix_recenter.cpp
@@ -146,7 +146,7 @@ void FixRecenter::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp
index 8b97715ff6..0dde6a7f39 100644
--- a/src/fix_restrain.cpp
+++ b/src/fix_restrain.cpp
@@ -19,17 +19,18 @@
 
 #include "fix_restrain.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
-#include "force.h"
-#include "update.h"
-#include "domain.h"
 #include "comm.h"
-#include "respa.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -185,7 +186,7 @@ int FixRestrain::setmask()
 void FixRestrain::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -197,9 +198,9 @@ void FixRestrain::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
@@ -271,14 +272,12 @@ void FixRestrain::restrain_bond(int m)
   if (newton_bond) {
     if (i2 == -1 || i2 >= nlocal) return;
     if (i1 == -1)
-      error->one(FLERR,"Restrain atoms {} {} missing on "
-                                   "proc {} at step {}", ids[m][0],ids[m][1],
+      error->one(FLERR,"Restrain atoms {} {} missing on proc {} at step {}", ids[m][0],ids[m][1],
                                    comm->me,update->ntimestep);
   } else {
     if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal)) return;
     if (i1 == -1 || i2 == -1)
-      error->one(FLERR,"Restrain atoms {} {} missing on "
-                                   "proc {} at step {}", ids[m][0],ids[m][1],
+      error->one(FLERR,"Restrain atoms {} {} missing on proc {} at step {}", ids[m][0],ids[m][1],
                                    comm->me,update->ntimestep);
   }
 
diff --git a/src/fix_setforce.cpp b/src/fix_setforce.cpp
index 6a88e3ab17..8bd5477f76 100644
--- a/src/fix_setforce.cpp
+++ b/src/fix_setforce.cpp
@@ -37,7 +37,7 @@ FixSetForce::FixSetForce(LAMMPS *lmp, int narg, char **arg) :
     Fix(lmp, narg, arg), xstr(nullptr), ystr(nullptr), zstr(nullptr), idregion(nullptr),
     region(nullptr), sforce(nullptr)
 {
-  if (narg < 6) error->all(FLERR, "Illegal fix setforce command");
+  if (narg < 6) utils::missing_cmd_args(FLERR, "fix setforce", error);
 
   dynamic_group_allow = 1;
   vector_flag = 1;
@@ -77,13 +77,13 @@ FixSetForce::FixSetForce(LAMMPS *lmp, int narg, char **arg) :
   int iarg = 6;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "region") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix setforce command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix setforce region", error);
       region = domain->get_region_by_id(arg[iarg + 1]);
       if (!region) error->all(FLERR, "Region {} for fix setforce does not exist", arg[iarg + 1]);
       idregion = utils::strdup(arg[iarg + 1]);
       iarg += 2;
     } else
-      error->all(FLERR, "Illegal fix setforce command");
+      error->all(FLERR, "Unknown fix setforce keyword: {}", arg[iarg]);
   }
 
   force_flag = 0;
diff --git a/src/fix_spring.cpp b/src/fix_spring.cpp
index 46310ef181..ccc2b288a9 100644
--- a/src/fix_spring.cpp
+++ b/src/fix_spring.cpp
@@ -130,7 +130,7 @@ void FixSpring::init()
   if (styleflag == COUPLE) masstotal2 = group->mass(igroup2);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -142,9 +142,9 @@ void FixSpring::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp
index 411f056645..c727b14bad 100644
--- a/src/fix_spring_chunk.cpp
+++ b/src/fix_spring_chunk.cpp
@@ -38,7 +38,7 @@ FixSpringChunk::FixSpringChunk(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   idchunk(nullptr), idcom(nullptr), com0(nullptr), fcom(nullptr)
 {
-  if (narg != 6) error->all(FLERR,"Illegal fix spring/chunk command");
+  if (narg != 6) utils::missing_cmd_args(FLERR, "fix spring/chunk", error);
 
   restart_global = 1;
   scalar_flag = 1;
@@ -66,15 +66,14 @@ FixSpringChunk::~FixSpringChunk()
 
   // decrement lock counter in compute chunk/atom, it if still exists
 
-  int icompute = modify->find_compute(idchunk);
-  if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (cchunk) {
     cchunk->unlock(this);
     cchunk->lockcount--;
   }
 
-  delete [] idchunk;
-  delete [] idcom;
+  delete[] idchunk;
+  delete[] idcom;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -94,27 +93,22 @@ void FixSpringChunk::init()
 {
   // current indices for idchunk and idcom
 
-  int icompute = modify->find_compute(idchunk);
-  if (icompute < 0)
-    error->all(FLERR,"Chunk/atom compute does not exist for fix spring/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
-  if (strcmp(cchunk->style,"chunk/atom") != 0)
-    error->all(FLERR,"Fix spring/chunk does not use chunk/atom compute");
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (!cchunk)
+    error->all(FLERR,"Chunk/atom compute {} does not exist or is not chunk/atom style", idchunk);
 
-  icompute = modify->find_compute(idcom);
-  if (icompute < 0)
-    error->all(FLERR,"Com/chunk compute does not exist for fix spring/chunk");
-  ccom = dynamic_cast<ComputeCOMChunk *>( modify->compute[icompute]);
-  if (strcmp(ccom->style,"com/chunk") != 0)
-    error->all(FLERR,"Fix spring/chunk does not use com/chunk compute");
+  ccom = dynamic_cast<ComputeCOMChunk *>(modify->get_compute_by_id(idcom));
+  if (!ccom)
+    error->all(FLERR,"Com/chunk compute {} does not exist or is not com/chunk style", idcom);
 
   // check that idchunk is consistent with ccom->idchunk
 
-  if (strcmp(idchunk,ccom->idchunk) != 0)
-    error->all(FLERR,"Fix spring chunk chunkID not same as comID chunkID");
+  if (ccom && (strcmp(idchunk,ccom->idchunk) != 0))
+    error->all(FLERR,"Fix spring/chunk chunk ID {} not the same as compute com/chunk chunk ID {}",
+               idchunk, ccom->idchunk);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -126,9 +120,9 @@ void FixSpringChunk::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
@@ -268,21 +262,18 @@ void FixSpringChunk::restart(char *buf)
   memory->destroy(com0);
   memory->destroy(fcom);
 
-  int icompute = modify->find_compute(idchunk);
-  if (icompute < 0)
-    error->all(FLERR,"Chunk/atom compute does not exist for fix spring/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
-  if (strcmp(cchunk->style,"chunk/atom") != 0)
-    error->all(FLERR,"Fix spring/chunk does not use chunk/atom compute");
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (!cchunk)
+    error->all(FLERR,"Chunk/atom compute {} does not exist or is not chunk/atom style", idchunk);
+
   nchunk = cchunk->setup_chunks();
   cchunk->compute_ichunk();
   memory->create(com0,nchunk,3,"spring/chunk:com0");
   memory->create(fcom,nchunk,3,"spring/chunk:fcom");
-  printf("restart chunks:%d  computed chunks: %d\n",n,nchunk);
 
   if (n != nchunk) {
     if (comm->me == 0)
-      error->warning(FLERR,"Number of chunks has changed. Cannot use restart");
+      error->warning(FLERR,"Number of chunks changed from {} to {}. Cannot use restart", n, nchunk);
     memory->destroy(com0);
     memory->destroy(fcom);
     nchunk = 1;
diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp
index 180f7427ec..2c62bdc3c0 100644
--- a/src/fix_spring_self.cpp
+++ b/src/fix_spring_self.cpp
@@ -122,7 +122,7 @@ int FixSpringSelf::setmask()
 void FixSpringSelf::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -134,9 +134,9 @@ void FixSpringSelf::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
deleted file mode 100644
index b94f573376..0000000000
--- a/src/fix_store.cpp
+++ /dev/null
@@ -1,398 +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 && narg != 7) error->all(FLERR,"Illegal fix store command");
-
-  // 4th arg determines GLOBAL vs PERATOM values
-  // global syntax: id group style global n1 n2
-  //   N2 = 1 is vector, N2 > 1 is array, no tensor allowed (yet)
-  // peratom syntax: id group style peratom 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;
-  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
-
-  vecflag = arrayflag = tensorflag = 0;
-
-  if (flavor == GLOBAL) {
-    restart_global = 1;
-    n1 = utils::inumeric(FLERR,arg[4],false,lmp);
-    n2 = utils::inumeric(FLERR,arg[5],false,lmp);
-    if (narg == 7) error->all(FLERR,"Illegal fix store command");
-    if (n1 <= 0 || n2 <= 0) error->all(FLERR,"Illegal fix store command");
-    if (n2 == 1) vecflag = 1;
-    else arrayflag = 1;
-    nrow = n1;
-    ncol = n2;
-  }
-
-  if (flavor == PERATOM) {
-    restart_peratom = utils::inumeric(FLERR,arg[4],false,lmp);
-    n2 = utils::inumeric(FLERR,arg[5],false,lmp);
-    if (narg == 7) n3 = utils::inumeric(FLERR,arg[6],false,lmp);
-    else n3 = 1;
-    if (restart_peratom < 0 || restart_peratom > 1)
-      error->all(FLERR,"Illegal fix store command");
-    if (n2 <= 0 || n3 <= 0) error->all(FLERR,"Illegal fix store command");
-    if (n2 == 1 && narg == 6) vecflag = 1;
-    else if (narg == 6) arrayflag = 1;
-    else tensorflag = 1;
-    nvalues = n2*n3;
-    nbytes = nvalues * sizeof(double);
-  }
-
-  vstore = nullptr;
-  astore = nullptr;
-  tstore = nullptr;
-
-  // allocate data struct and restart buffer rbuf
-  // for PERATOM, register with Atom class
-
-  if (flavor == GLOBAL) {
-    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");
-  }
-
-  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 < 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;
-    }
-  }
-
-  if (flavor == PERATOM) {
-    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;
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-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(tstore);
-  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 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 FixStore::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 FixStore::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));
-}
-
-/* ----------------------------------------------------------------------
-   allocate atom-based array
-------------------------------------------------------------------------- */
-
-void FixStore::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 FixStore::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 FixStore::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 FixStore::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 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 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 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 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 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 global or peratom atom-based array
-------------------------------------------------------------------------- */
-
-double FixStore::memory_usage()
-{
-  double bytes = (double) n1 * n2;
-  if (flavor == GLOBAL) bytes *= sizeof(double);
-  if (flavor == PERATOM) bytes *= atom->nmax * sizeof(double);
-  return bytes;
-}
diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp
index 8e696c075c..d63d5e67ea 100644
--- a/src/fix_store_force.cpp
+++ b/src/fix_store_force.cpp
@@ -70,7 +70,7 @@ int FixStoreForce::setmask()
 void FixStoreForce::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -80,9 +80,9 @@ void FixStoreForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/fix_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 51%
rename from src/fix_store.h
rename to src/fix_store_peratom.h
index 3beafab21f..fcabae75b7 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;      // copy of n1,n2 for GLOBAL array for classes to access
-  double *vstore;     // vector storage for GLOBAL or PERATOM
-  double **astore;    // array storage for GLOBAL or PERATOM
-  double ***tstore;   // tensor (3d array) storage for 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;
@@ -52,16 +47,13 @@ class FixStore : public Fix {
   double memory_usage() override;
 
  private:
-  int flavor;                   // GLOBAL or PERATOM
-  int vecflag;                  // 1 if ncol=1 or nvalues=1
-  int arrayflag;                // 1 if a 2d array (vector per atom)
-  int tensorflag;               // 1 if a 3d array (array per atom)
+  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)
 
-  int n1,n2,n3;                 // size of 3d dims of 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
+  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
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/fix_temp_berendsen.cpp b/src/fix_temp_berendsen.cpp
index 26c14e842d..07ad556943 100644
--- a/src/fix_temp_berendsen.cpp
+++ b/src/fix_temp_berendsen.cpp
@@ -40,7 +40,8 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   tstr(nullptr), id_temp(nullptr), tflag(0)
 {
-  if (narg != 6) error->all(FLERR,"Illegal fix temp/berendsen command");
+  if (narg != 6)
+    error->all(FLERR,"Illegal fix {} command: expected 6 arguments but found {}", style, narg);
 
   // Berendsen thermostat should be applied every step
 
@@ -68,7 +69,7 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
   // error checks
 
   if (t_period <= 0.0)
-    error->all(FLERR,"Fix temp/berendsen period must be > 0.0");
+    error->all(FLERR,"Fix temp/berendsen Tdamp period must be > 0.0");
 
   // create a new compute temp style
   // id = fix-ID + temp, compute group = fix group
@@ -84,12 +85,12 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
 
 FixTempBerendsen::~FixTempBerendsen()
 {
-  delete [] tstr;
+  delete[] tstr;
 
   // delete temperature if fix created it
 
   if (tflag) modify->delete_compute(id_temp);
-  delete [] id_temp;
+  delete[] id_temp;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -110,18 +111,17 @@ void FixTempBerendsen::init()
   if (tstr) {
     tvar = input->variable->find(tstr);
     if (tvar < 0)
-      error->all(FLERR,"Variable name for fix temp/berendsen does not exist");
+      error->all(FLERR,"Variable name {} for fix temp/berendsen does not exist", tstr);
     if (input->variable->equalstyle(tvar)) tstyle = EQUAL;
-    else error->all(FLERR,"Variable for fix temp/berendsen is invalid style");
+    else error->all(FLERR,"Variable {} for fix temp/berendsen is invalid style", tstr);
   }
 
-  int icompute = modify->find_compute(id_temp);
-  if (icompute < 0)
-    error->all(FLERR,"Temperature ID for fix temp/berendsen does not exist");
-  temperature = modify->compute[icompute];
+  temperature = modify->get_compute_by_id(id_temp);
+  if (!temperature)
+    error->all(FLERR,"Temperature compute ID {} for fix {} does not exist", id_temp, style);
 
   if (modify->check_rigid_group_overlap(groupbit))
-    error->warning(FLERR,"Cannot thermostat atoms in rigid bodies");
+    error->warning(FLERR,"Cannot thermostat atoms in rigid bodies with fix {}", style);
 
   if (temperature->tempbias) which = BIAS;
   else which = NOBIAS;
@@ -139,8 +139,7 @@ void FixTempBerendsen::end_of_step()
   if (tdof < 1) return;
 
   if (t_current == 0.0)
-    error->all(FLERR,
-               "Computed temperature for fix temp/berendsen cannot be 0.0");
+    error->all(FLERR, "Computed current temperature for fix temp/berendsen must not be 0.0");
 
   double delta = update->ntimestep - update->beginstep;
   if (delta != 0.0) delta /= update->endstep - update->beginstep;
@@ -154,8 +153,8 @@ void FixTempBerendsen::end_of_step()
     modify->clearstep_compute();
     t_target = input->variable->compute_equal(tvar);
     if (t_target < 0.0)
-      error->one(FLERR,
-                 "Fix temp/berendsen variable returned negative temperature");
+      error->one(FLERR, "Fix temp/berendsen variable {} returned negative temperature",
+                 input->variable->names[tvar]);
     modify->addstep_compute(update->ntimestep + nevery);
   }
 
@@ -198,24 +197,23 @@ void FixTempBerendsen::end_of_step()
 int FixTempBerendsen::modify_param(int narg, char **arg)
 {
   if (strcmp(arg[0],"temp") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
     if (tflag) {
       modify->delete_compute(id_temp);
       tflag = 0;
     }
-    delete [] id_temp;
+    delete[] id_temp;
     id_temp = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(id_temp);
-    if (icompute < 0)
-      error->all(FLERR,"Could not find fix_modify temperature ID");
-    temperature = modify->compute[icompute];
+    temperature = modify->get_compute_by_id(id_temp);
+    if (!temperature)
+      error->all(FLERR,"Could not find fix_modify temperature compute {}", id_temp);
 
     if (temperature->tempflag == 0)
-      error->all(FLERR,
-                 "Fix_modify temperature ID does not compute temperature");
+      error->all(FLERR, "Fix_modify temperature compute {} does not compute temperature", id_temp);
     if (temperature->igroup != igroup && comm->me == 0)
-      error->warning(FLERR,"Group for fix_modify temp != fix group");
+      error->warning(FLERR, "Group for fix_modify temp != fix group: {} vs {}",
+                     group->names[igroup], group->names[temperature->igroup]);
     return 2;
   }
   return 0;
diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp
index 41fb49e3f4..e248dfe92c 100644
--- a/src/fix_temp_rescale.cpp
+++ b/src/fix_temp_rescale.cpp
@@ -40,10 +40,10 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   tstr(nullptr), id_temp(nullptr), tflag(0)
 {
-  if (narg < 8) error->all(FLERR,"Illegal fix temp/rescale command");
+  if (narg < 8) utils::missing_cmd_args(FLERR, "fix temp/rescale", error);
 
   nevery = utils::inumeric(FLERR,arg[3],false,lmp);
-  if (nevery <= 0) error->all(FLERR,"Illegal fix temp/rescale command");
+  if (nevery <= 0) error->all(FLERR, "Invalid fix temp/rescale every argument: {}", nevery);
 
   restart_global = 1;
   scalar_flag = 1;
@@ -66,6 +66,10 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
   t_window = utils::numeric(FLERR,arg[6],false,lmp);
   fraction = utils::numeric(FLERR,arg[7],false,lmp);
 
+  if (t_stop < 0) error->all(FLERR, "Invalid fix temp/rescale Tstop argument: {}", t_stop);
+  if (t_window < 0) error->all(FLERR, "Invalid fix temp/rescale window argument: {}", t_window);
+  if (fraction <= 0) error->all(FLERR, "Invalid fix temp/rescale fraction argument: {}", fraction);
+
   // create a new compute temp
   // id = fix-ID + temp, compute group = fix group
 
@@ -80,12 +84,12 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
 
 FixTempRescale::~FixTempRescale()
 {
-  delete [] tstr;
+  delete[] tstr;
 
   // delete temperature if fix created it
 
   if (tflag) modify->delete_compute(id_temp);
-  delete [] id_temp;
+  delete[] id_temp;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -106,15 +110,14 @@ void FixTempRescale::init()
   if (tstr) {
     tvar = input->variable->find(tstr);
     if (tvar < 0)
-      error->all(FLERR,"Variable name for fix temp/rescale does not exist");
+      error->all(FLERR,"Variable name {} for fix temp/rescale does not exist", tstr);
     if (input->variable->equalstyle(tvar)) tstyle = EQUAL;
-    else error->all(FLERR,"Variable for fix temp/rescale is invalid style");
+    else error->all(FLERR,"Variable {} for fix temp/rescale is invalid style", tstr);
   }
 
-  int icompute = modify->find_compute(id_temp);
-  if (icompute < 0)
-    error->all(FLERR,"Temperature ID for fix temp/rescale does not exist");
-  temperature = modify->compute[icompute];
+  temperature = modify->get_compute_by_id(id_temp);
+  if (!temperature)
+    error->all(FLERR,"Temperature ID {} for fix temp/rescale does not exist", id_temp);
 
   if (temperature->tempbias) which = BIAS;
   else which = NOBIAS;
@@ -147,8 +150,7 @@ void FixTempRescale::end_of_step()
     modify->clearstep_compute();
     t_target = input->variable->compute_equal(tvar);
     if (t_target < 0.0)
-      error->one(FLERR,
-                 "Fix temp/rescale variable returned negative temperature");
+      error->one(FLERR, "Fix temp/rescale variable returned negative temperature");
     modify->addstep_compute(update->ntimestep + nevery);
   }
 
@@ -195,24 +197,23 @@ void FixTempRescale::end_of_step()
 int FixTempRescale::modify_param(int narg, char **arg)
 {
   if (strcmp(arg[0],"temp") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify temp", error);
     if (tflag) {
       modify->delete_compute(id_temp);
       tflag = 0;
     }
-    delete [] id_temp;
+    delete[] id_temp;
     id_temp = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(id_temp);
-    if (icompute < 0)
-      error->all(FLERR,"Could not find fix_modify temperature ID");
-    temperature = modify->compute[icompute];
+    temperature = modify->get_compute_by_id(id_temp);
+    if (!temperature)
+      error->all(FLERR,"Could not find fix_modify temperature compute {}", id_temp);
 
     if (temperature->tempflag == 0)
-      error->all(FLERR,
-                 "Fix_modify temperature ID does not compute temperature");
+      error->all(FLERR, "Fix_modify temperature compute {} does not compute temperature", id_temp);
     if (temperature->igroup != igroup && comm->me == 0)
-      error->warning(FLERR,"Group for fix_modify temp != fix group");
+      error->warning(FLERR, "Group for fix_modify temp != fix group: {} vs {}",
+                     group->names[igroup], group->names[temperature->igroup]);
     return 2;
   }
   return 0;
diff --git a/src/fix_vector.cpp b/src/fix_vector.cpp
index e916b8e9fe..38169bfcff 100644
--- a/src/fix_vector.cpp
+++ b/src/fix_vector.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -26,41 +25,34 @@
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-enum{ONE,RUNNING,WINDOW};
-enum{SCALAR,VECTOR};
-
+enum { ONE, RUNNING, WINDOW };
+enum { SCALAR, VECTOR };
 
 /* ---------------------------------------------------------------------- */
 
 FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg),
-  nvalues(0), which(nullptr), argindex(nullptr), value2index(nullptr), ids(nullptr), vector(nullptr), array(nullptr)
+    Fix(lmp, narg, arg), vector(nullptr), array(nullptr)
 {
-  if (narg < 5) error->all(FLERR,"Illegal fix vector command");
+  if (narg < 5) utils::missing_cmd_args(FLERR, "fix vector", error);
 
-  nevery = utils::inumeric(FLERR,arg[3],false,lmp);
-  if (nevery <= 0) error->all(FLERR,"Illegal fix vector command");
+  nevery = utils::inumeric(FLERR, arg[3], false, lmp);
+  if (nevery <= 0) error->all(FLERR, "Invalid fix vector every argument: {}", nevery);
 
-  nvalues = narg-4;
-  which = new int[nvalues];
-  argindex = new int[nvalues];
-  value2index = new int[nvalues];
-  ids = new char*[nvalues];
-
-  nvalues = 0;
+  values.clear();
   for (int iarg = 4; iarg < narg; iarg++) {
     ArgInfo argi(arg[iarg]);
 
-    which[nvalues] = argi.get_type();
-    argindex[nvalues] = argi.get_index1();
-    ids[nvalues] = argi.copy_name();
+    value_t val;
+    val.which = argi.get_type();
+    val.argindex = argi.get_index1();
+    val.id = argi.get_name();
+    val.val.c = nullptr;
 
-    if ((argi.get_type() == ArgInfo::UNKNOWN)
-        || (argi.get_type() == ArgInfo::NONE)
-        || (argi.get_dim() > 1))
-      error->all(FLERR,"Illegal fix vector command");
+    if ((argi.get_type() == ArgInfo::UNKNOWN) || (argi.get_type() == ArgInfo::NONE) ||
+        (argi.get_dim() > 1))
+      error->all(FLERR, "Invalid fix vector argument: {}", arg[iarg]);
 
-    nvalues++;
+    values.push_back(val);
   }
 
   // setup and error check
@@ -68,59 +60,70 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
   // this fix produces either a global vector or array
   // intensive/extensive flags set by compute,fix,variable that produces value
 
-  int value,finalvalue;
-  for (int i = 0; i < nvalues; i++) {
-    if (which[i] == ArgInfo::COMPUTE) {
-      auto icompute = modify->get_compute_by_id(ids[i]);
-      if (!icompute) error->all(FLERR,"Compute ID {} for fix vector does not exist",ids[i]);
-      if (argindex[i] == 0 && icompute->scalar_flag == 0)
-        error->all(FLERR,"Fix vector compute {} does not calculate a scalar",ids[i]);
-      if (argindex[i] && icompute->vector_flag == 0)
-        error->all(FLERR,"Fix vector compute {} does not calculate a vector",ids[i]);
-      if (argindex[i] && argindex[i] > icompute->size_vector)
-        error->all(FLERR,"Fix vector compute {} vector is accessed out-of-range",ids[i]);
+  int value, finalvalue;
+  bool first = true;
+  for (auto &val : values) {
+    if (val.which == ArgInfo::COMPUTE) {
+      auto icompute = modify->get_compute_by_id(val.id);
+      if (!icompute) error->all(FLERR, "Compute ID {} for fix vector does not exist", val.id);
+      if (val.argindex == 0 && icompute->scalar_flag == 0)
+        error->all(FLERR, "Fix vector compute {} does not calculate a scalar", val.id);
+      if (val.argindex && icompute->vector_flag == 0)
+        error->all(FLERR, "Fix vector compute {} does not calculate a vector", val.id);
+      if (val.argindex && (val.argindex > icompute->size_vector))
+        error->all(FLERR, "Fix vector compute {} vector is accessed out-of-range", val.id);
 
-      if (argindex[i] == 0) value = icompute->extscalar;
-      else if (icompute->extvector >= 0) value = icompute->extvector;
-      else value = icompute->extlist[argindex[i]-1];
+      if (val.argindex == 0)
+        value = icompute->extscalar;
+      else if (icompute->extvector >= 0)
+        value = icompute->extvector;
+      else
+        value = icompute->extlist[val.argindex - 1];
+      val.val.c = icompute;
 
-    } else if (which[i] == ArgInfo::FIX) {
-      auto ifix = modify->get_fix_by_id(ids[i]);
-      if (!ifix) error->all(FLERR,"Fix ID {} for fix vector does not exist",ids[i]);
-      if (argindex[i] == 0 && ifix->scalar_flag == 0)
-        error->all(FLERR,"Fix vector fix {} does not calculate a scalar",ids[i]);
-      if (argindex[i] && ifix->vector_flag == 0)
-        error->all(FLERR,"Fix vector fix {} does not calculate a vector",ids[i]);
-      if (argindex[i] && argindex[i] > ifix->size_vector)
-        error->all(FLERR,"Fix vector fix {} vector is accessed out-of-range",ids[i]);
+    } else if (val.which == ArgInfo::FIX) {
+      auto ifix = modify->get_fix_by_id(val.id);
+      if (!ifix) error->all(FLERR, "Fix ID {} for fix vector does not exist", val.id);
+      if (val.argindex == 0 && ifix->scalar_flag == 0)
+        error->all(FLERR, "Fix vector fix {} does not calculate a scalar", val.id);
+      if (val.argindex && ifix->vector_flag == 0)
+        error->all(FLERR, "Fix vector fix {} does not calculate a vector", val.id);
+      if (val.argindex && val.argindex > ifix->size_vector)
+        error->all(FLERR, "Fix vector fix {} vector is accessed out-of-range", val.id);
       if (nevery % ifix->global_freq)
-        error->all(FLERR,"Fix for fix {} vector not computed at compatible time",ids[i]);
+        error->all(FLERR, "Fix for fix {} vector not computed at compatible time", val.id);
 
-      if (argindex[i] == 0) value = ifix->extvector;
-      else value = ifix->extarray;
+      if (val.argindex == 0)
+        value = ifix->extvector;
+      else
+        value = ifix->extarray;
+      val.val.f = ifix;
 
-    } else if (which[i] == ArgInfo::VARIABLE) {
-      int ivariable = input->variable->find(ids[i]);
+    } else if (val.which == ArgInfo::VARIABLE) {
+      int ivariable = input->variable->find(val.id.c_str());
       if (ivariable < 0)
-        error->all(FLERR,"Variable name {} for fix vector does not exist",ids[i]);
-      if (argindex[i] == 0 && input->variable->equalstyle(ivariable) == 0)
-        error->all(FLERR,"Fix vector variable {} is not equal-style variable",ids[i]);
-      if (argindex[i] && input->variable->vectorstyle(ivariable) == 0)
-        error->all(FLERR,"Fix vector variable {} is not vector-style variable",ids[i]);
+        error->all(FLERR, "Variable name {} for fix vector does not exist", val.id);
+      if (val.argindex == 0 && input->variable->equalstyle(ivariable) == 0)
+        error->all(FLERR, "Fix vector variable {} is not equal-style variable", val.id);
+      if (val.argindex && input->variable->vectorstyle(ivariable) == 0)
+        error->all(FLERR, "Fix vector variable {} is not vector-style variable", val.id);
       value = 0;
+      val.val.v = ivariable;
     }
 
-    if (i == 0) finalvalue = value;
-    else if (value != finalvalue)
-      error->all(FLERR,"Fix vector cannot set output array intensive/extensive from these inputs");
+    if (first) {
+      finalvalue = value;
+      first = false;
+    } else if (value != finalvalue)
+      error->all(FLERR, "Fix vector cannot set output array intensive/extensive from these inputs");
   }
 
-  if (nvalues == 1) {
+  if (values.size() == 1) {
     vector_flag = 1;
     extvector = finalvalue;
   } else {
     array_flag = 1;
-    size_array_cols = nvalues;
+    size_array_cols = values.size();
     extarray = finalvalue;
   }
 
@@ -132,15 +135,17 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
   vector = nullptr;
   array = nullptr;
   ncount = ncountmax = 0;
-  if (nvalues == 1) size_vector = 0;
-  else size_array_rows = 0;
+  if (values.size() == 1)
+    size_vector = 0;
+  else
+    size_array_rows = 0;
 
   // nextstep = next step on which end_of_step does something
   // add nextstep to all computes that store invocation times
   // since don't know a priori which are invoked by this fix
   // once in end_of_step() can set timestep for ones actually invoked
 
-  nextstep = (update->ntimestep/nevery)*nevery;
+  nextstep = (update->ntimestep / nevery) * nevery;
   if (nextstep < update->ntimestep) nextstep += nevery;
   modify->addstep_compute_all(nextstep);
 
@@ -153,12 +158,7 @@ FixVector::FixVector(LAMMPS *lmp, int narg, char **arg) :
 
 FixVector::~FixVector()
 {
-  delete [] which;
-  delete [] argindex;
-  delete [] value2index;
-  for (int i = 0; i < nvalues; i++) delete [] ids[i];
-  delete [] ids;
-
+  values.clear();
   memory->destroy(vector);
   memory->destroy(array);
 }
@@ -178,22 +178,19 @@ void FixVector::init()
 {
   // set current indices for all computes,fixes,variables
 
-  for (int i = 0; i < nvalues; i++) {
-    if (which[i] == ArgInfo::COMPUTE) {
-      int icompute = modify->find_compute(ids[i]);
-      if (icompute < 0) error->all(FLERR,"Compute ID {} for fix vector does not exist",id[i]);
-      value2index[i] = icompute;
+  for (auto &val : values) {
+    if (val.which == ArgInfo::COMPUTE) {
+      val.val.c = modify->get_compute_by_id(val.id);
+      if (!val.val.c) error->all(FLERR, "Compute ID {} for fix vector does not exist", val.id);
 
-    } else if (which[i] == ArgInfo::FIX) {
-      int ifix = modify->find_fix(ids[i]);
-      if (ifix < 0) error->all(FLERR,"Fix ID {} for fix vector does not exist",id[i]);
-      value2index[i] = ifix;
+    } else if (val.which == ArgInfo::FIX) {
+      val.val.f = modify->get_fix_by_id(val.id);
+      if (!val.val.f) error->all(FLERR, "Fix ID {} for fix vector does not exist", val.id);
 
-    } else if (which[i] == ArgInfo::VARIABLE) {
-      int ivariable = input->variable->find(ids[i]);
-      if (ivariable < 0)
-        error->all(FLERR,"Variable name for fix vector does not exist");
-      value2index[i] = ivariable;
+    } else if (val.which == ArgInfo::VARIABLE) {
+      int ivariable = input->variable->find(val.id.c_str());
+      if (ivariable < 0) error->all(FLERR, "Variable name for fix vector does not exist");
+      val.val.v = ivariable;
     }
   }
 
@@ -201,11 +198,13 @@ void FixVector::init()
   // use endstep to allow for subsequent runs with "pre no"
   // nsize = # of entries from initialstep to finalstep
 
-  bigint finalstep = update->endstep/nevery * nevery;
+  bigint finalstep = update->endstep / nevery * nevery;
   if (finalstep > update->endstep) finalstep -= nevery;
-  ncountmax = (finalstep-initialstep)/nevery + 1;
-  if (nvalues == 1) memory->grow(vector,ncountmax,"vector:vector");
-  else memory->grow(array,ncountmax,nvalues,"vector:array");
+  ncountmax = (finalstep - initialstep) / nevery + 1;
+  if (values.size() == 1)
+    memory->grow(vector, ncountmax, "vector:vector");
+  else
+    memory->grow(array, ncountmax, values.size(), "vector:array");
 }
 
 /* ----------------------------------------------------------------------
@@ -224,61 +223,64 @@ void FixVector::end_of_step()
   // skip if not step which requires doing something
 
   if (update->ntimestep != nextstep) return;
-  if (ncount == ncountmax)
-    error->all(FLERR,"Overflow of allocated fix vector storage");
+  if (ncount == ncountmax) error->all(FLERR, "Overflow of allocated fix vector storage");
 
   // accumulate results of computes,fixes,variables to local copy
   // compute/fix/variable may invoke computes so wrap with clear/add
 
   double *result;
-  if (nvalues == 1) result = &vector[ncount];
-  else result = array[ncount];
+  if (values.size() == 1)
+    result = &vector[ncount];
+  else
+    result = array[ncount];
 
   modify->clearstep_compute();
 
-  for (int i = 0; i < nvalues; i++) {
-    int m = value2index[i];
+  int i = 0;
+  for (auto &val : values) {
 
     // invoke compute if not previously invoked
 
-    if (which[i] == ArgInfo::COMPUTE) {
-      auto compute = modify->get_compute_by_index(m);
+    if (val.which == ArgInfo::COMPUTE) {
 
-      if (argindex[i] == 0) {
-        if (!(compute->invoked_flag & Compute::INVOKED_SCALAR)) {
-          compute->compute_scalar();
-          compute->invoked_flag |= Compute::INVOKED_SCALAR;
+      if (val.argindex == 0) {
+        if (!(val.val.c->invoked_flag & Compute::INVOKED_SCALAR)) {
+          val.val.c->compute_scalar();
+          val.val.c->invoked_flag |= Compute::INVOKED_SCALAR;
         }
-        result[i] = compute->scalar;
+        result[i] = val.val.c->scalar;
       } else {
-        if (!(compute->invoked_flag & Compute::INVOKED_VECTOR)) {
-          compute->compute_vector();
-          compute->invoked_flag |= Compute::INVOKED_VECTOR;
+        if (!(val.val.c->invoked_flag & Compute::INVOKED_VECTOR)) {
+          val.val.c->compute_vector();
+          val.val.c->invoked_flag |= Compute::INVOKED_VECTOR;
         }
-        result[i] = compute->vector[argindex[i]-1];
+        result[i] = val.val.c->vector[val.argindex - 1];
       }
 
-    // access fix fields, guaranteed to be ready
+      // access fix fields, guaranteed to be ready
 
-    } else if (which[i] == ArgInfo::FIX) {
-      if (argindex[i] == 0)
-        result[i] = modify->get_fix_by_index(m)->compute_scalar();
+    } else if (val.which == ArgInfo::FIX) {
+      if (val.argindex == 0)
+        result[i] = val.val.f->compute_scalar();
       else
-        result[i] = modify->get_fix_by_index(m)->compute_vector(argindex[i]-1);
+        result[i] = val.val.f->compute_vector(val.argindex - 1);
 
-    // evaluate equal-style or vector-style variable
+      // evaluate equal-style or vector-style variable
 
-    } else if (which[i] == ArgInfo::VARIABLE) {
-      if (argindex[i] == 0)
-        result[i] = input->variable->compute_equal(m);
+    } else if (val.which == ArgInfo::VARIABLE) {
+      if (val.argindex == 0)
+        result[i] = input->variable->compute_equal(val.val.v);
       else {
         double *varvec;
-        int nvec = input->variable->compute_vector(m,&varvec);
-        int index = argindex[i];
-        if (nvec < index) result[i] = 0.0;
-        else result[i] = varvec[index-1];
+        int nvec = input->variable->compute_vector(val.val.v, &varvec);
+        int index = val.argindex;
+        if (nvec < index)
+          result[i] = 0.0;
+        else
+          result[i] = varvec[index - 1];
       }
     }
+    ++i;
   }
 
   // trigger computes on next needed step
@@ -289,8 +291,10 @@ void FixVector::end_of_step()
   // update size of vector or array
 
   ncount++;
-  if (nvalues == 1) size_vector++;
-  else size_array_rows++;
+  if (values.size() == 1)
+    size_vector++;
+  else
+    size_array_rows++;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/fix_vector.h b/src/fix_vector.h
index 6d0db294c6..3c2f69b21b 100644
--- a/src/fix_vector.h
+++ b/src/fix_vector.h
@@ -36,9 +36,17 @@ class FixVector : public Fix {
   double compute_array(int, int) override;
 
  private:
-  int nvalues;
-  int *which, *argindex, *value2index;
-  char **ids;
+  struct value_t {
+    int which;
+    int argindex;
+    std::string id;
+    union {
+      class Compute *c;
+      class Fix *f;
+      int v;
+    } val;
+  };
+  std::vector<value_t> values;
 
   bigint nextstep, initialstep;
 
@@ -47,8 +55,6 @@ class FixVector : public Fix {
   double *vector;
   double **array;
 };
-
 }    // namespace LAMMPS_NS
-
 #endif
 #endif
diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp
index f0c6faa419..65515f2802 100644
--- a/src/fix_viscous.cpp
+++ b/src/fix_viscous.cpp
@@ -82,7 +82,7 @@ void FixViscous::init()
   int max_respa = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = max_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = max_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,max_respa);
   }
 }
@@ -94,9 +94,9 @@ void FixViscous::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index 2156ac321c..0eee94b1f7 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -261,7 +261,7 @@ void FixWall::init()
   for (int m = 0; m < nwall; m++) precompute(m);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -273,9 +273,9 @@ void FixWall::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) {
     if (!fldflag) post_force(vflag);
   } else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_wall_reflect.cpp b/src/fix_wall_reflect.cpp
index ac5940c513..27f3b41f8b 100644
--- a/src/fix_wall_reflect.cpp
+++ b/src/fix_wall_reflect.cpp
@@ -35,7 +35,7 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   nwall(0)
 {
-  if (narg < 4) error->all(FLERR,"Illegal fix wall/reflect command");
+  if (narg < 4) utils::missing_cmd_args(FLERR, "fix wall/reflect", error);
 
   // let child class process all args
 
@@ -53,7 +53,7 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
     if ((strcmp(arg[iarg],"xlo") == 0) || (strcmp(arg[iarg],"xhi") == 0) ||
         (strcmp(arg[iarg],"ylo") == 0) || (strcmp(arg[iarg],"yhi") == 0) ||
         (strcmp(arg[iarg],"zlo") == 0) || (strcmp(arg[iarg],"zhi") == 0)) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall/reflect command");
+      if (iarg+2 > narg) error->all(FLERR, "Illegal fix wall/reflect {} command: missing argument(s)", arg[iarg]);
 
       int newwall;
       if (strcmp(arg[iarg],"xlo") == 0) newwall = XLO;
@@ -86,26 +86,26 @@ FixWallReflect::FixWallReflect(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"units") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal wall/reflect command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix wall/reflect units", error);
       if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
       else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
-      else error->all(FLERR,"Illegal fix wall/reflect command");
+      else error->all(FLERR,"Unknown fix wall/reflect units argument: {}", arg[iarg+1]);
       iarg += 2;
 
-    } else error->all(FLERR,"Illegal fix wall/reflect command");
+    } else error->all(FLERR,"Unknown fix wall/reflect keyword: {}", arg[iarg]);
   }
 
   // error check
 
-  if (nwall == 0) error->all(FLERR,"Illegal fix wall command");
+  if (nwall == 0) utils::missing_cmd_args(FLERR, "fix wall/reflect", error);
 
   for (int m = 0; m < nwall; m++) {
     if ((wallwhich[m] == XLO || wallwhich[m] == XHI) && domain->xperiodic)
-      error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension");
+      error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension x");
     if ((wallwhich[m] == YLO || wallwhich[m] == YHI) && domain->yperiodic)
-      error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension");
+      error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension y");
     if ((wallwhich[m] == ZLO || wallwhich[m] == ZHI) && domain->zperiodic)
-      error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension");
+      error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension z");
   }
 
   for (int m = 0; m < nwall; m++)
@@ -170,9 +170,9 @@ void FixWallReflect::init()
     if (wallstyle[m] != VARIABLE) continue;
     varindex[m] = input->variable->find(varstr[m]);
     if (varindex[m] < 0)
-      error->all(FLERR,"Variable name for fix wall/reflect does not exist");
+      error->all(FLERR,"Variable {} for fix wall/reflect does not exist", varstr[m]);
     if (!input->variable->equalstyle(varindex[m]))
-      error->all(FLERR,"Variable for fix wall/reflect is invalid style");
+      error->all(FLERR,"Variable {} for fix wall/reflect is invalid style", varstr[m]);
   }
 
   int nrigid = 0;
diff --git a/src/fmt/args.h b/src/fmt/args.h
index 9a8e4ed2ce..a3966d1407 100644
--- a/src/fmt/args.h
+++ b/src/fmt/args.h
@@ -95,10 +95,10 @@ class dynamic_format_arg_store
   };
 
   template <typename T>
-  using stored_type = conditional_t<detail::is_string<T>::value &&
-                                        !has_formatter<T, Context>::value &&
-                                        !detail::is_reference_wrapper<T>::value,
-                                    std::basic_string<char_type>, T>;
+  using stored_type = conditional_t<
+      std::is_convertible<T, std::basic_string<char_type>>::value &&
+          !detail::is_reference_wrapper<T>::value,
+      std::basic_string<char_type>, T>;
 
   // Storage of basic_format_arg must be contiguous.
   std::vector<basic_format_arg<Context>> data_;
diff --git a/src/fmt/chrono.h b/src/fmt/chrono.h
index 908999ab5f..b112f76e99 100644
--- a/src/fmt/chrono.h
+++ b/src/fmt/chrono.h
@@ -10,6 +10,8 @@
 
 #include <algorithm>
 #include <chrono>
+#include <cmath>    // std::isfinite
+#include <cstring>  // std::memcpy
 #include <ctime>
 #include <iterator>
 #include <locale>
@@ -201,7 +203,7 @@ To safe_duration_cast(std::chrono::duration<FromRep, FromPeriod> from,
     }
     const auto min1 =
         (std::numeric_limits<IntermediateRep>::min)() / Factor::num;
-    if (count < min1) {
+    if (!std::is_unsigned<IntermediateRep>::value && count < min1) {
       ec = 1;
       return {};
     }
@@ -321,14 +323,13 @@ constexpr const size_t codecvt_result<CodeUnit>::max_size;
 template <typename CodeUnit>
 void write_codecvt(codecvt_result<CodeUnit>& out, string_view in_buf,
                    const std::locale& loc) {
-  using codecvt = std::codecvt<CodeUnit, char, std::mbstate_t>;
 #if FMT_CLANG_VERSION
 #  pragma clang diagnostic push
 #  pragma clang diagnostic ignored "-Wdeprecated"
-  auto& f = std::use_facet<codecvt>(loc);
+  auto& f = std::use_facet<std::codecvt<CodeUnit, char, std::mbstate_t>>(loc);
 #  pragma clang diagnostic pop
 #else
-  auto& f = std::use_facet<codecvt>(loc);
+  auto& f = std::use_facet<std::codecvt<CodeUnit, char, std::mbstate_t>>(loc);
 #endif
   auto mb = std::mbstate_t();
   const char* from_next = nullptr;
@@ -344,7 +345,7 @@ auto write_encoded_tm_str(OutputIt out, string_view in, const std::locale& loc)
   if (detail::is_utf8() && loc != get_classic_locale()) {
     // char16_t and char32_t codecvts are broken in MSVC (linkage errors) and
     // gcc-4.
-#if FMT_MSC_VER != 0 || \
+#if FMT_MSC_VERSION != 0 || \
     (defined(__GLIBCXX__) && !defined(_GLIBCXX_USE_DUAL_ABI))
     // The _GLIBCXX_USE_DUAL_ABI macro is always defined in libstdc++ from gcc-5
     // and newer.
@@ -468,7 +469,7 @@ inline std::tm localtime(std::time_t time) {
 
     bool fallback(int res) { return res == 0; }
 
-#if !FMT_MSC_VER
+#if !FMT_MSC_VERSION
     bool fallback(detail::null<>) {
       using namespace fmt::detail;
       std::tm* tm = std::localtime(&time_);
@@ -514,7 +515,7 @@ inline std::tm gmtime(std::time_t time) {
 
     bool fallback(int res) { return res == 0; }
 
-#if !FMT_MSC_VER
+#if !FMT_MSC_VERSION
     bool fallback(detail::null<>) {
       std::tm* tm = std::gmtime(&time_);
       if (tm) tm_ = *tm;
@@ -558,7 +559,15 @@ inline void write_digit2_separated(char* buf, unsigned a, unsigned b,
   auto usep = static_cast<unsigned long long>(sep);
   // Add ASCII '0' to each digit byte and insert separators.
   digits |= 0x3030003030003030 | (usep << 16) | (usep << 40);
-  memcpy(buf, &digits, 8);
+
+  constexpr const size_t len = 8;
+  if (const_check(is_big_endian())) {
+    char tmp[len];
+    std::memcpy(tmp, &digits, len);
+    std::reverse_copy(tmp, tmp + len, buf);
+  } else {
+    std::memcpy(buf, &digits, len);
+  }
 }
 
 template <typename Period> FMT_CONSTEXPR inline const char* get_units() {
@@ -1206,7 +1215,7 @@ template <typename OutputIt, typename Char> class tm_writer {
     char buf[10];
     size_t offset = 0;
     if (year >= 0 && year < 10000) {
-      copy2(buf, digits2(to_unsigned(year / 100)));
+      copy2(buf, digits2(static_cast<size_t>(year / 100)));
     } else {
       offset = 4;
       write_year_extended(year);
@@ -1379,15 +1388,6 @@ struct chrono_format_checker : null_chrono_spec_handler<chrono_format_checker> {
   FMT_CONSTEXPR void on_duration_unit() {}
 };
 
-template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
-inline bool isnan(T) {
-  return false;
-}
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
-inline bool isnan(T value) {
-  return std::isnan(value);
-}
-
 template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
 inline bool isfinite(T) {
   return true;
@@ -1396,7 +1396,8 @@ inline bool isfinite(T) {
 // Converts value to Int and checks that it's in the range [0, upper).
 template <typename T, typename Int, FMT_ENABLE_IF(std::is_integral<T>::value)>
 inline Int to_nonnegative_int(T value, Int upper) {
-  FMT_ASSERT(value >= 0 && to_unsigned(value) <= to_unsigned(upper),
+  FMT_ASSERT(std::is_unsigned<Int>::value ||
+             (value >= 0 && to_unsigned(value) <= to_unsigned(upper)),
              "invalid value");
   (void)upper;
   return static_cast<Int>(value);
@@ -1462,14 +1463,22 @@ inline std::chrono::duration<Rep, std::milli> get_milliseconds(
 #endif
 }
 
-// Returns the number of fractional digits in the range [0, 18] according to the
+// Counts the number of fractional digits in the range [0, 18] according to the
 // C++20 spec. If more than 18 fractional digits are required then returns 6 for
 // microseconds precision.
-constexpr int count_fractional_digits(long long num, long long den, int n = 0) {
-  return num % den == 0
-             ? n
-             : (n > 18 ? 6 : count_fractional_digits(num * 10, den, n + 1));
-}
+template <long long Num, long long Den, int N = 0,
+          bool Enabled = (N < 19) && (Num <= max_value<long long>() / 10)>
+struct count_fractional_digits {
+  static constexpr int value =
+      Num % Den == 0 ? N : count_fractional_digits<Num * 10, Den, N + 1>::value;
+};
+
+// Base case that doesn't instantiate any more templates
+// in order to avoid overflow.
+template <long long Num, long long Den, int N>
+struct count_fractional_digits<Num, Den, N, false> {
+  static constexpr int value = (Num % Den == 0) ? N : 6;
+};
 
 constexpr long long pow10(std::uint32_t n) {
   return n == 0 ? 1 : 10 * pow10(n - 1);
@@ -1655,9 +1664,11 @@ struct chrono_formatter {
     out = format_decimal<char_type>(out, n, num_digits).end;
   }
 
-  template <class Duration> void write_fractional_seconds(Duration d) {
+  template <typename Duration> void write_fractional_seconds(Duration d) {
+    FMT_ASSERT(!std::is_floating_point<typename Duration::rep>::value, "");
     constexpr auto num_fractional_digits =
-        count_fractional_digits(Duration::period::num, Duration::period::den);
+        count_fractional_digits<Duration::period::num,
+                                Duration::period::den>::value;
 
     using subsecond_precision = std::chrono::duration<
         typename std::common_type<typename Duration::rep,
@@ -1666,12 +1677,9 @@ struct chrono_formatter {
     if (std::ratio_less<typename subsecond_precision::period,
                         std::chrono::seconds::period>::value) {
       *out++ = '.';
-      // Don't convert long double to integer seconds to avoid overflow.
-      using sec = conditional_t<
-          std::is_same<typename Duration::rep, long double>::value,
-          std::chrono::duration<long double>, std::chrono::seconds>;
-      auto fractional = detail::abs(d) - std::chrono::duration_cast<sec>(d);
-      const auto subseconds =
+      auto fractional =
+          detail::abs(d) - std::chrono::duration_cast<std::chrono::seconds>(d);
+      auto subseconds =
           std::chrono::treat_as_floating_point<
               typename subsecond_precision::rep>::value
               ? fractional.count()
@@ -1762,8 +1770,22 @@ struct chrono_formatter {
     if (handle_nan_inf()) return;
 
     if (ns == numeric_system::standard) {
-      write(second(), 2);
-      write_fractional_seconds(std::chrono::duration<rep, Period>{val});
+      if (std::is_floating_point<rep>::value) {
+        constexpr auto num_fractional_digits =
+            count_fractional_digits<Period::num, Period::den>::value;
+        auto buf = memory_buffer();
+        format_to(std::back_inserter(buf), runtime("{:.{}f}"),
+                  std::fmod(val * static_cast<rep>(Period::num) /
+                                static_cast<rep>(Period::den),
+                            static_cast<rep>(60)),
+                  num_fractional_digits);
+        if (negative) *out++ = '-';
+        if (buf.size() < 2 || buf[1] == '.') *out++ = '0';
+        out = std::copy(buf.begin(), buf.end(), out);
+      } else {
+        write(second(), 2);
+        write_fractional_seconds(std::chrono::duration<rep, Period>(val));
+      }
       return;
     }
     auto time = tm();
@@ -1980,13 +2002,9 @@ template <typename Char, typename Duration>
 struct formatter<std::chrono::time_point<std::chrono::system_clock, Duration>,
                  Char> : formatter<std::tm, Char> {
   FMT_CONSTEXPR formatter() {
-    this->do_parse(default_specs,
-                   default_specs + sizeof(default_specs) / sizeof(Char));
-  }
-
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return this->do_parse(ctx.begin(), ctx.end(), true);
+    basic_string_view<Char> default_specs =
+        detail::string_literal<Char, '%', 'F', ' ', '%', 'T'>{};
+    this->do_parse(default_specs.begin(), default_specs.end());
   }
 
   template <typename FormatContext>
@@ -1994,15 +2012,8 @@ struct formatter<std::chrono::time_point<std::chrono::system_clock, Duration>,
               FormatContext& ctx) const -> decltype(ctx.out()) {
     return formatter<std::tm, Char>::format(localtime(val), ctx);
   }
-
-  static constexpr const Char default_specs[] = {'%', 'F', ' ', '%', 'T'};
 };
 
-template <typename Char, typename Duration>
-constexpr const Char
-    formatter<std::chrono::time_point<std::chrono::system_clock, Duration>,
-              Char>::default_specs[];
-
 template <typename Char> struct formatter<std::tm, Char> {
  private:
   enum class spec {
@@ -2014,13 +2025,18 @@ template <typename Char> struct formatter<std::tm, Char> {
   basic_string_view<Char> specs;
 
  protected:
-  template <typename It>
-  FMT_CONSTEXPR auto do_parse(It begin, It end, bool with_default = false)
-      -> It {
+  template <typename It> FMT_CONSTEXPR auto do_parse(It begin, It end) -> It {
     if (begin != end && *begin == ':') ++begin;
     end = detail::parse_chrono_format(begin, end, detail::tm_format_checker());
-    if (!with_default || end != begin)
-      specs = {begin, detail::to_unsigned(end - begin)};
+    // Replace default spec only if the new spec is not empty.
+    if (end != begin) specs = {begin, detail::to_unsigned(end - begin)};
+    return end;
+  }
+
+ public:
+  FMT_CONSTEXPR auto parse(basic_format_parse_context<Char>& ctx)
+      -> decltype(ctx.begin()) {
+    auto end = this->do_parse(ctx.begin(), ctx.end());
     // basic_string_view<>::compare isn't constexpr before C++17.
     if (specs.size() == 2 && specs[0] == Char('%')) {
       if (specs[1] == Char('F'))
@@ -2031,12 +2047,6 @@ template <typename Char> struct formatter<std::tm, Char> {
     return end;
   }
 
- public:
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return this->do_parse(ctx.begin(), ctx.end());
-  }
-
   template <typename FormatContext>
   auto format(const std::tm& tm, FormatContext& ctx) const
       -> decltype(ctx.out()) {
diff --git a/src/fmt/color.h b/src/fmt/color.h
index dfbe482938..4c163277ef 100644
--- a/src/fmt/color.h
+++ b/src/fmt/color.h
@@ -10,13 +10,6 @@
 
 #include "format.h"
 
-// __declspec(deprecated) is broken in some MSVC versions.
-#if FMT_MSC_VER
-#  define FMT_DEPRECATED_NONMSVC
-#else
-#  define FMT_DEPRECATED_NONMSVC FMT_DEPRECATED
-#endif
-
 FMT_BEGIN_NAMESPACE
 FMT_MODULE_EXPORT_BEGIN
 
@@ -214,17 +207,16 @@ FMT_BEGIN_DETAIL_NAMESPACE
 
 // color is a struct of either a rgb color or a terminal color.
 struct color_type {
-  FMT_CONSTEXPR color_type() FMT_NOEXCEPT : is_rgb(), value{} {}
-  FMT_CONSTEXPR color_type(color rgb_color) FMT_NOEXCEPT : is_rgb(true),
-                                                           value{} {
+  FMT_CONSTEXPR color_type() noexcept : is_rgb(), value{} {}
+  FMT_CONSTEXPR color_type(color rgb_color) noexcept : is_rgb(true), value{} {
     value.rgb_color = static_cast<uint32_t>(rgb_color);
   }
-  FMT_CONSTEXPR color_type(rgb rgb_color) FMT_NOEXCEPT : is_rgb(true), value{} {
+  FMT_CONSTEXPR color_type(rgb rgb_color) noexcept : is_rgb(true), value{} {
     value.rgb_color = (static_cast<uint32_t>(rgb_color.r) << 16) |
                       (static_cast<uint32_t>(rgb_color.g) << 8) | rgb_color.b;
   }
-  FMT_CONSTEXPR color_type(terminal_color term_color) FMT_NOEXCEPT : is_rgb(),
-                                                                     value{} {
+  FMT_CONSTEXPR color_type(terminal_color term_color) noexcept
+      : is_rgb(), value{} {
     value.term_color = static_cast<uint8_t>(term_color);
   }
   bool is_rgb;
@@ -239,10 +231,8 @@ FMT_END_DETAIL_NAMESPACE
 /** A text style consisting of foreground and background colors and emphasis. */
 class text_style {
  public:
-  FMT_CONSTEXPR text_style(emphasis em = emphasis()) FMT_NOEXCEPT
-      : set_foreground_color(),
-        set_background_color(),
-        ems(em) {}
+  FMT_CONSTEXPR text_style(emphasis em = emphasis()) noexcept
+      : set_foreground_color(), set_background_color(), ems(em) {}
 
   FMT_CONSTEXPR text_style& operator|=(const text_style& rhs) {
     if (!set_foreground_color) {
@@ -273,44 +263,32 @@ class text_style {
     return lhs |= rhs;
   }
 
-  FMT_DEPRECATED_NONMSVC FMT_CONSTEXPR text_style& operator&=(
-      const text_style& rhs) {
-    return and_assign(rhs);
-  }
-
-  FMT_DEPRECATED_NONMSVC friend FMT_CONSTEXPR text_style
-  operator&(text_style lhs, const text_style& rhs) {
-    return lhs.and_assign(rhs);
-  }
-
-  FMT_CONSTEXPR bool has_foreground() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR bool has_foreground() const noexcept {
     return set_foreground_color;
   }
-  FMT_CONSTEXPR bool has_background() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR bool has_background() const noexcept {
     return set_background_color;
   }
-  FMT_CONSTEXPR bool has_emphasis() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR bool has_emphasis() const noexcept {
     return static_cast<uint8_t>(ems) != 0;
   }
-  FMT_CONSTEXPR detail::color_type get_foreground() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR detail::color_type get_foreground() const noexcept {
     FMT_ASSERT(has_foreground(), "no foreground specified for this style");
     return foreground_color;
   }
-  FMT_CONSTEXPR detail::color_type get_background() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR detail::color_type get_background() const noexcept {
     FMT_ASSERT(has_background(), "no background specified for this style");
     return background_color;
   }
-  FMT_CONSTEXPR emphasis get_emphasis() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR emphasis get_emphasis() const noexcept {
     FMT_ASSERT(has_emphasis(), "no emphasis specified for this style");
     return ems;
   }
 
  private:
   FMT_CONSTEXPR text_style(bool is_foreground,
-                           detail::color_type text_color) FMT_NOEXCEPT
-      : set_foreground_color(),
-        set_background_color(),
-        ems() {
+                           detail::color_type text_color) noexcept
+      : set_foreground_color(), set_background_color(), ems() {
     if (is_foreground) {
       foreground_color = text_color;
       set_foreground_color = true;
@@ -320,36 +298,9 @@ class text_style {
     }
   }
 
-  // DEPRECATED!
-  FMT_CONSTEXPR text_style& and_assign(const text_style& rhs) {
-    if (!set_foreground_color) {
-      set_foreground_color = rhs.set_foreground_color;
-      foreground_color = rhs.foreground_color;
-    } else if (rhs.set_foreground_color) {
-      if (!foreground_color.is_rgb || !rhs.foreground_color.is_rgb)
-        FMT_THROW(format_error("can't AND a terminal color"));
-      foreground_color.value.rgb_color &= rhs.foreground_color.value.rgb_color;
-    }
+  friend FMT_CONSTEXPR text_style fg(detail::color_type foreground) noexcept;
 
-    if (!set_background_color) {
-      set_background_color = rhs.set_background_color;
-      background_color = rhs.background_color;
-    } else if (rhs.set_background_color) {
-      if (!background_color.is_rgb || !rhs.background_color.is_rgb)
-        FMT_THROW(format_error("can't AND a terminal color"));
-      background_color.value.rgb_color &= rhs.background_color.value.rgb_color;
-    }
-
-    ems = static_cast<emphasis>(static_cast<uint8_t>(ems) &
-                                static_cast<uint8_t>(rhs.ems));
-    return *this;
-  }
-
-  friend FMT_CONSTEXPR_DECL text_style fg(detail::color_type foreground)
-      FMT_NOEXCEPT;
-
-  friend FMT_CONSTEXPR_DECL text_style bg(detail::color_type background)
-      FMT_NOEXCEPT;
+  friend FMT_CONSTEXPR text_style bg(detail::color_type background) noexcept;
 
   detail::color_type foreground_color;
   detail::color_type background_color;
@@ -359,17 +310,16 @@ class text_style {
 };
 
 /** Creates a text style from the foreground (text) color. */
-FMT_CONSTEXPR inline text_style fg(detail::color_type foreground) FMT_NOEXCEPT {
+FMT_CONSTEXPR inline text_style fg(detail::color_type foreground) noexcept {
   return text_style(true, foreground);
 }
 
 /** Creates a text style from the background color. */
-FMT_CONSTEXPR inline text_style bg(detail::color_type background) FMT_NOEXCEPT {
+FMT_CONSTEXPR inline text_style bg(detail::color_type background) noexcept {
   return text_style(false, background);
 }
 
-FMT_CONSTEXPR inline text_style operator|(emphasis lhs,
-                                          emphasis rhs) FMT_NOEXCEPT {
+FMT_CONSTEXPR inline text_style operator|(emphasis lhs, emphasis rhs) noexcept {
   return text_style(lhs) | rhs;
 }
 
@@ -377,7 +327,7 @@ FMT_BEGIN_DETAIL_NAMESPACE
 
 template <typename Char> struct ansi_color_escape {
   FMT_CONSTEXPR ansi_color_escape(detail::color_type text_color,
-                                  const char* esc) FMT_NOEXCEPT {
+                                  const char* esc) noexcept {
     // If we have a terminal color, we need to output another escape code
     // sequence.
     if (!text_color.is_rgb) {
@@ -412,7 +362,7 @@ template <typename Char> struct ansi_color_escape {
     to_esc(color.b, buffer + 15, 'm');
     buffer[19] = static_cast<Char>(0);
   }
-  FMT_CONSTEXPR ansi_color_escape(emphasis em) FMT_NOEXCEPT {
+  FMT_CONSTEXPR ansi_color_escape(emphasis em) noexcept {
     uint8_t em_codes[num_emphases] = {};
     if (has_emphasis(em, emphasis::bold)) em_codes[0] = 1;
     if (has_emphasis(em, emphasis::faint)) em_codes[1] = 2;
@@ -433,10 +383,10 @@ template <typename Char> struct ansi_color_escape {
     }
     buffer[index++] = static_cast<Char>(0);
   }
-  FMT_CONSTEXPR operator const Char*() const FMT_NOEXCEPT { return buffer; }
+  FMT_CONSTEXPR operator const Char*() const noexcept { return buffer; }
 
-  FMT_CONSTEXPR const Char* begin() const FMT_NOEXCEPT { return buffer; }
-  FMT_CONSTEXPR_CHAR_TRAITS const Char* end() const FMT_NOEXCEPT {
+  FMT_CONSTEXPR const Char* begin() const noexcept { return buffer; }
+  FMT_CONSTEXPR_CHAR_TRAITS const Char* end() const noexcept {
     return buffer + std::char_traits<Char>::length(buffer);
   }
 
@@ -445,59 +395,64 @@ template <typename Char> struct ansi_color_escape {
   Char buffer[7u + 3u * num_emphases + 1u];
 
   static FMT_CONSTEXPR void to_esc(uint8_t c, Char* out,
-                                   char delimiter) FMT_NOEXCEPT {
+                                   char delimiter) noexcept {
     out[0] = static_cast<Char>('0' + c / 100);
     out[1] = static_cast<Char>('0' + c / 10 % 10);
     out[2] = static_cast<Char>('0' + c % 10);
     out[3] = static_cast<Char>(delimiter);
   }
-  static FMT_CONSTEXPR bool has_emphasis(emphasis em,
-                                         emphasis mask) FMT_NOEXCEPT {
+  static FMT_CONSTEXPR bool has_emphasis(emphasis em, emphasis mask) noexcept {
     return static_cast<uint8_t>(em) & static_cast<uint8_t>(mask);
   }
 };
 
 template <typename Char>
 FMT_CONSTEXPR ansi_color_escape<Char> make_foreground_color(
-    detail::color_type foreground) FMT_NOEXCEPT {
+    detail::color_type foreground) noexcept {
   return ansi_color_escape<Char>(foreground, "\x1b[38;2;");
 }
 
 template <typename Char>
 FMT_CONSTEXPR ansi_color_escape<Char> make_background_color(
-    detail::color_type background) FMT_NOEXCEPT {
+    detail::color_type background) noexcept {
   return ansi_color_escape<Char>(background, "\x1b[48;2;");
 }
 
 template <typename Char>
-FMT_CONSTEXPR ansi_color_escape<Char> make_emphasis(emphasis em) FMT_NOEXCEPT {
+FMT_CONSTEXPR ansi_color_escape<Char> make_emphasis(emphasis em) noexcept {
   return ansi_color_escape<Char>(em);
 }
 
-template <typename Char>
-inline void fputs(const Char* chars, FILE* stream) FMT_NOEXCEPT {
-  std::fputs(chars, stream);
+template <typename Char> inline void fputs(const Char* chars, FILE* stream) {
+  int result = std::fputs(chars, stream);
+  if (result < 0)
+    FMT_THROW(system_error(errno, FMT_STRING("cannot write to file")));
 }
 
-template <>
-inline void fputs<wchar_t>(const wchar_t* chars, FILE* stream) FMT_NOEXCEPT {
-  std::fputws(chars, stream);
+template <> inline void fputs<wchar_t>(const wchar_t* chars, FILE* stream) {
+  int result = std::fputws(chars, stream);
+  if (result < 0)
+    FMT_THROW(system_error(errno, FMT_STRING("cannot write to file")));
 }
 
-template <typename Char> inline void reset_color(FILE* stream) FMT_NOEXCEPT {
+template <typename Char> inline void reset_color(FILE* stream) {
   fputs("\x1b[0m", stream);
 }
 
-template <> inline void reset_color<wchar_t>(FILE* stream) FMT_NOEXCEPT {
+template <> inline void reset_color<wchar_t>(FILE* stream) {
   fputs(L"\x1b[0m", stream);
 }
 
-template <typename Char>
-inline void reset_color(buffer<Char>& buffer) FMT_NOEXCEPT {
+template <typename Char> inline void reset_color(buffer<Char>& buffer) {
   auto reset_color = string_view("\x1b[0m");
   buffer.append(reset_color.begin(), reset_color.end());
 }
 
+template <typename T> struct styled_arg {
+  const T& value;
+  text_style style;
+};
+
 template <typename Char>
 void vformat_to(buffer<Char>& buf, const text_style& ts,
                 basic_string_view<Char> format_str,
@@ -528,9 +483,13 @@ template <typename S, typename Char = char_t<S>>
 void vprint(std::FILE* f, const text_style& ts, const S& format,
             basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   basic_memory_buffer<Char> buf;
-  detail::vformat_to(buf, ts, to_string_view(format), args);
-  buf.push_back(Char(0));
-  detail::fputs(buf.data(), f);
+  detail::vformat_to(buf, ts, detail::to_string_view(format), args);
+  if (detail::is_utf8()) {
+    detail::print(f, basic_string_view<Char>(buf.begin(), buf.size()));
+  } else {
+    buf.push_back(Char(0));
+    detail::fputs(buf.data(), f);
+  }
 }
 
 /**
@@ -549,7 +508,7 @@ template <typename S, typename... Args,
 void print(std::FILE* f, const text_style& ts, const S& format_str,
            const Args&... args) {
   vprint(f, ts, format_str,
-         fmt::make_args_checked<Args...>(format_str, args...));
+         fmt::make_format_args<buffer_context<char_t<S>>>(args...));
 }
 
 /**
@@ -574,7 +533,7 @@ inline std::basic_string<Char> vformat(
     const text_style& ts, const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   basic_memory_buffer<Char> buf;
-  detail::vformat_to(buf, ts, to_string_view(format_str), args);
+  detail::vformat_to(buf, ts, detail::to_string_view(format_str), args);
   return fmt::to_string(buf);
 }
 
@@ -593,8 +552,8 @@ inline std::basic_string<Char> vformat(
 template <typename S, typename... Args, typename Char = char_t<S>>
 inline std::basic_string<Char> format(const text_style& ts, const S& format_str,
                                       const Args&... args) {
-  return fmt::vformat(ts, to_string_view(format_str),
-                      fmt::make_args_checked<Args...>(format_str, args...));
+  return fmt::vformat(ts, detail::to_string_view(format_str),
+                      fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 /**
@@ -628,8 +587,62 @@ template <typename OutputIt, typename S, typename... Args,
 inline auto format_to(OutputIt out, const text_style& ts, const S& format_str,
                       Args&&... args) ->
     typename std::enable_if<enable, OutputIt>::type {
-  return vformat_to(out, ts, to_string_view(format_str),
-                    fmt::make_args_checked<Args...>(format_str, args...));
+  return vformat_to(out, ts, detail::to_string_view(format_str),
+                    fmt::make_format_args<buffer_context<char_t<S>>>(args...));
+}
+
+template <typename T, typename Char>
+struct formatter<detail::styled_arg<T>, Char> : formatter<T, Char> {
+  template <typename FormatContext>
+  auto format(const detail::styled_arg<T>& arg, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    const auto& ts = arg.style;
+    const auto& value = arg.value;
+    auto out = ctx.out();
+
+    bool has_style = false;
+    if (ts.has_emphasis()) {
+      has_style = true;
+      auto emphasis = detail::make_emphasis<Char>(ts.get_emphasis());
+      out = std::copy(emphasis.begin(), emphasis.end(), out);
+    }
+    if (ts.has_foreground()) {
+      has_style = true;
+      auto foreground =
+          detail::make_foreground_color<Char>(ts.get_foreground());
+      out = std::copy(foreground.begin(), foreground.end(), out);
+    }
+    if (ts.has_background()) {
+      has_style = true;
+      auto background =
+          detail::make_background_color<Char>(ts.get_background());
+      out = std::copy(background.begin(), background.end(), out);
+    }
+    out = formatter<T, Char>::format(value, ctx);
+    if (has_style) {
+      auto reset_color = string_view("\x1b[0m");
+      out = std::copy(reset_color.begin(), reset_color.end(), out);
+    }
+    return out;
+  }
+};
+
+/**
+  \rst
+  Returns an argument that will be formatted using ANSI escape sequences,
+  to be used in a formatting function.
+
+  **Example**::
+
+    fmt::print("Elapsed time: {0:.2f} seconds",
+               fmt::styled(1.23, fmt::fg(fmt::color::green) |
+                                 fmt::bg(fmt::color::blue)));
+  \endrst
+ */
+template <typename T>
+FMT_CONSTEXPR auto styled(const T& value, text_style ts)
+    -> detail::styled_arg<remove_cvref_t<T>> {
+  return detail::styled_arg<remove_cvref_t<T>>{value, ts};
 }
 
 FMT_MODULE_EXPORT_END
diff --git a/src/fmt/compile.h b/src/fmt/compile.h
index 1dba3ddb52..933668c41c 100644
--- a/src/fmt/compile.h
+++ b/src/fmt/compile.h
@@ -13,48 +13,9 @@
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
-// An output iterator that counts the number of objects written to it and
-// discards them.
-class counting_iterator {
- private:
-  size_t count_;
-
- public:
-  using iterator_category = std::output_iterator_tag;
-  using difference_type = std::ptrdiff_t;
-  using pointer = void;
-  using reference = void;
-  using _Unchecked_type = counting_iterator;  // Mark iterator as checked.
-
-  struct value_type {
-    template <typename T> void operator=(const T&) {}
-  };
-
-  counting_iterator() : count_(0) {}
-
-  size_t count() const { return count_; }
-
-  counting_iterator& operator++() {
-    ++count_;
-    return *this;
-  }
-  counting_iterator operator++(int) {
-    auto it = *this;
-    ++*this;
-    return it;
-  }
-
-  friend counting_iterator operator+(counting_iterator it, difference_type n) {
-    it.count_ += static_cast<size_t>(n);
-    return it;
-  }
-
-  value_type operator*() const { return {}; }
-};
-
 template <typename Char, typename InputIt>
-inline counting_iterator copy_str(InputIt begin, InputIt end,
-                                  counting_iterator it) {
+FMT_CONSTEXPR inline counting_iterator copy_str(InputIt begin, InputIt end,
+                                                counting_iterator it) {
   return it + (end - begin);
 }
 
@@ -75,8 +36,7 @@ template <typename OutputIt> class truncating_iterator_base {
   using difference_type = std::ptrdiff_t;
   using pointer = void;
   using reference = void;
-  using _Unchecked_type =
-      truncating_iterator_base;  // Mark iterator as checked.
+  FMT_UNCHECKED_ITERATOR(truncating_iterator_base);
 
   OutputIt base() const { return out_; }
   size_t count() const { return count_; }
@@ -163,12 +123,12 @@ struct is_compiled_string : std::is_base_of<compiled_string, S> {};
 #  define FMT_COMPILE(s) FMT_STRING(s)
 #endif
 
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename Char, size_t N,
           fmt::detail_exported::fixed_string<Char, N> Str>
 struct udl_compiled_string : compiled_string {
   using char_type = Char;
-  constexpr operator basic_string_view<char_type>() const {
+  explicit constexpr operator basic_string_view<char_type>() const {
     return {Str.data, N - 1};
   }
 };
@@ -377,10 +337,11 @@ template <typename T, typename Char>
 constexpr parse_specs_result<T, Char> parse_specs(basic_string_view<Char> str,
                                                   size_t pos, int next_arg_id) {
   str.remove_prefix(pos);
-  auto ctx = basic_format_parse_context<Char>(str, {}, next_arg_id);
+  auto ctx = compile_parse_context<Char>(str, max_value<int>(), nullptr, {},
+                                         next_arg_id);
   auto f = formatter<T, Char>();
   auto end = f.parse(ctx);
-  return {f, pos + fmt::detail::to_unsigned(end - str.data()) + 1,
+  return {f, pos + fmt::detail::to_unsigned(end - str.data()),
           next_arg_id == 0 ? manual_indexing_id : ctx.next_arg_id()};
 }
 
@@ -436,13 +397,20 @@ constexpr auto parse_replacement_field_then_tail(S format_str) {
     return parse_tail<Args, END_POS + 1, NEXT_ID>(
         field<char_type, typename field_type<T>::type, ARG_INDEX>(),
         format_str);
-  } else if constexpr (c == ':') {
+  } else if constexpr (c != ':') {
+    FMT_THROW(format_error("expected ':'"));
+  } else {
     constexpr auto result = parse_specs<typename field_type<T>::type>(
         str, END_POS + 1, NEXT_ID == manual_indexing_id ? 0 : NEXT_ID);
-    return parse_tail<Args, result.end, result.next_arg_id>(
-        spec_field<char_type, typename field_type<T>::type, ARG_INDEX>{
-            result.fmt},
-        format_str);
+    if constexpr (result.end >= str.size() || str[result.end] != '}') {
+      FMT_THROW(format_error("expected '}'"));
+      return 0;
+    } else {
+      return parse_tail<Args, result.end + 1, result.next_arg_id>(
+          spec_field<char_type, typename field_type<T>::type, ARG_INDEX>{
+              result.fmt},
+          format_str);
+    }
   }
 }
 
@@ -573,10 +541,11 @@ FMT_INLINE std::basic_string<typename S::char_type> format(const S&,
   constexpr auto compiled = detail::compile<Args...>(S());
   if constexpr (std::is_same<remove_cvref_t<decltype(compiled)>,
                              detail::unknown_format>()) {
-    return format(static_cast<basic_string_view<typename S::char_type>>(S()),
-                  std::forward<Args>(args)...);
+    return fmt::format(
+        static_cast<basic_string_view<typename S::char_type>>(S()),
+        std::forward<Args>(args)...);
   } else {
-    return format(compiled, std::forward<Args>(args)...);
+    return fmt::format(compiled, std::forward<Args>(args)...);
   }
 }
 
@@ -586,11 +555,11 @@ FMT_CONSTEXPR OutputIt format_to(OutputIt out, const S&, Args&&... args) {
   constexpr auto compiled = detail::compile<Args...>(S());
   if constexpr (std::is_same<remove_cvref_t<decltype(compiled)>,
                              detail::unknown_format>()) {
-    return format_to(out,
-                     static_cast<basic_string_view<typename S::char_type>>(S()),
-                     std::forward<Args>(args)...);
+    return fmt::format_to(
+        out, static_cast<basic_string_view<typename S::char_type>>(S()),
+        std::forward<Args>(args)...);
   } else {
-    return format_to(out, compiled, std::forward<Args>(args)...);
+    return fmt::format_to(out, compiled, std::forward<Args>(args)...);
   }
 }
 #endif
@@ -599,22 +568,24 @@ template <typename OutputIt, typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
 format_to_n_result<OutputIt> format_to_n(OutputIt out, size_t n,
                                          const S& format_str, Args&&... args) {
-  auto it = format_to(detail::truncating_iterator<OutputIt>(out, n), format_str,
-                      std::forward<Args>(args)...);
+  auto it = fmt::format_to(detail::truncating_iterator<OutputIt>(out, n),
+                           format_str, std::forward<Args>(args)...);
   return {it.base(), it.count()};
 }
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
-size_t formatted_size(const S& format_str, const Args&... args) {
-  return format_to(detail::counting_iterator(), format_str, args...).count();
+FMT_CONSTEXPR20 size_t formatted_size(const S& format_str,
+                                      const Args&... args) {
+  return fmt::format_to(detail::counting_iterator(), format_str, args...)
+      .count();
 }
 
 template <typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_compiled_string<S>::value)>
 void print(std::FILE* f, const S& format_str, const Args&... args) {
   memory_buffer buffer;
-  format_to(std::back_inserter(buffer), format_str, args...);
+  fmt::format_to(std::back_inserter(buffer), format_str, args...);
   detail::print(f, {buffer.data(), buffer.size()});
 }
 
@@ -624,14 +595,12 @@ void print(const S& format_str, const Args&... args) {
   print(stdout, format_str, args...);
 }
 
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 inline namespace literals {
-template <detail_exported::fixed_string Str>
-constexpr detail::udl_compiled_string<
-    remove_cvref_t<decltype(Str.data[0])>,
-    sizeof(Str.data) / sizeof(decltype(Str.data[0])), Str>
-operator""_cf() {
-  return {};
+template <detail_exported::fixed_string Str> constexpr auto operator""_cf() {
+  using char_t = remove_cvref_t<decltype(Str.data[0])>;
+  return detail::udl_compiled_string<char_t, sizeof(Str.data) / sizeof(char_t),
+                                     Str>();
 }
 }  // namespace literals
 #endif
diff --git a/src/fmt/core.h b/src/fmt/core.h
index 2fafa777ba..39000078c0 100644
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@@ -10,14 +10,14 @@
 
 #include <cstddef>  // std::byte
 #include <cstdio>   // std::FILE
-#include <cstring>
+#include <cstring>  // std::strlen
 #include <iterator>
 #include <limits>
 #include <string>
 #include <type_traits>
 
 // The fmt library version in the form major * 10000 + minor * 100 + patch.
-#define FMT_VERSION 80101
+#define FMT_VERSION 90100
 
 #if defined(__clang__) && !defined(__ibmxl__)
 #  define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__)
@@ -49,29 +49,29 @@
 #  define FMT_ICC_VERSION 0
 #endif
 
-#ifdef __NVCC__
-#  define FMT_NVCC __NVCC__
-#else
-#  define FMT_NVCC 0
-#endif
-
 #ifdef _MSC_VER
-#  define FMT_MSC_VER _MSC_VER
+#  define FMT_MSC_VERSION _MSC_VER
 #  define FMT_MSC_WARNING(...) __pragma(warning(__VA_ARGS__))
 #else
-#  define FMT_MSC_VER 0
+#  define FMT_MSC_VERSION 0
 #  define FMT_MSC_WARNING(...)
 #endif
 
+#ifdef _MSVC_LANG
+#  define FMT_CPLUSPLUS _MSVC_LANG
+#else
+#  define FMT_CPLUSPLUS __cplusplus
+#endif
+
 #ifdef __has_feature
 #  define FMT_HAS_FEATURE(x) __has_feature(x)
 #else
 #  define FMT_HAS_FEATURE(x) 0
 #endif
 
-#if defined(__has_include) &&                             \
-    (!defined(__INTELLISENSE__) || FMT_MSC_VER > 1900) && \
-    (!FMT_ICC_VERSION || FMT_ICC_VERSION >= 1600)
+#if (defined(__has_include) || FMT_ICC_VERSION >= 1600 || \
+     FMT_MSC_VERSION > 1900) &&                           \
+    !defined(__INTELLISENSE__)
 #  define FMT_HAS_INCLUDE(x) __has_include(x)
 #else
 #  define FMT_HAS_INCLUDE(x) 0
@@ -83,12 +83,6 @@
 #  define FMT_HAS_CPP_ATTRIBUTE(x) 0
 #endif
 
-#ifdef _MSVC_LANG
-#  define FMT_CPLUSPLUS _MSVC_LANG
-#else
-#  define FMT_CPLUSPLUS __cplusplus
-#endif
-
 #define FMT_HAS_CPP14_ATTRIBUTE(attribute) \
   (FMT_CPLUSPLUS >= 201402L && FMT_HAS_CPP_ATTRIBUTE(attribute))
 
@@ -98,37 +92,38 @@
 // Check if relaxed C++14 constexpr is supported.
 // GCC doesn't allow throw in constexpr until version 6 (bug 67371).
 #ifndef FMT_USE_CONSTEXPR
-#  define FMT_USE_CONSTEXPR                                           \
-    (FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VER >= 1912 || \
-     (FMT_GCC_VERSION >= 600 && __cplusplus >= 201402L)) &&           \
-        !FMT_NVCC && !FMT_ICC_VERSION
+#  if (FMT_HAS_FEATURE(cxx_relaxed_constexpr) || FMT_MSC_VERSION >= 1912 || \
+       (FMT_GCC_VERSION >= 600 && FMT_CPLUSPLUS >= 201402L)) &&             \
+      !FMT_ICC_VERSION && !defined(__NVCC__)
+#    define FMT_USE_CONSTEXPR 1
+#  else
+#    define FMT_USE_CONSTEXPR 0
+#  endif
 #endif
 #if FMT_USE_CONSTEXPR
 #  define FMT_CONSTEXPR constexpr
-#  define FMT_CONSTEXPR_DECL constexpr
 #else
 #  define FMT_CONSTEXPR
-#  define FMT_CONSTEXPR_DECL
 #endif
 
-#if ((__cplusplus >= 202002L) &&                              \
+#if ((FMT_CPLUSPLUS >= 202002L) &&                            \
      (!defined(_GLIBCXX_RELEASE) || _GLIBCXX_RELEASE > 9)) || \
-    (__cplusplus >= 201709L && FMT_GCC_VERSION >= 1002)
+    (FMT_CPLUSPLUS >= 201709L && FMT_GCC_VERSION >= 1002)
 #  define FMT_CONSTEXPR20 constexpr
 #else
 #  define FMT_CONSTEXPR20
 #endif
 
-// Check if constexpr std::char_traits<>::compare,length is supported.
+// Check if constexpr std::char_traits<>::{compare,length} are supported.
 #if defined(__GLIBCXX__)
-#  if __cplusplus >= 201703L && defined(_GLIBCXX_RELEASE) && \
+#  if FMT_CPLUSPLUS >= 201703L && defined(_GLIBCXX_RELEASE) && \
       _GLIBCXX_RELEASE >= 7  // GCC 7+ libstdc++ has _GLIBCXX_RELEASE.
 #    define FMT_CONSTEXPR_CHAR_TRAITS constexpr
 #  endif
-#elif defined(_LIBCPP_VERSION) && __cplusplus >= 201703L && \
+#elif defined(_LIBCPP_VERSION) && FMT_CPLUSPLUS >= 201703L && \
     _LIBCPP_VERSION >= 4000
 #  define FMT_CONSTEXPR_CHAR_TRAITS constexpr
-#elif FMT_MSC_VER >= 1914 && _MSVC_LANG >= 201703L
+#elif FMT_MSC_VERSION >= 1914 && FMT_CPLUSPLUS >= 201703L
 #  define FMT_CONSTEXPR_CHAR_TRAITS constexpr
 #endif
 #ifndef FMT_CONSTEXPR_CHAR_TRAITS
@@ -138,57 +133,43 @@
 // Check if exceptions are disabled.
 #ifndef FMT_EXCEPTIONS
 #  if (defined(__GNUC__) && !defined(__EXCEPTIONS)) || \
-      FMT_MSC_VER && !_HAS_EXCEPTIONS
+      (FMT_MSC_VERSION && !_HAS_EXCEPTIONS)
 #    define FMT_EXCEPTIONS 0
 #  else
 #    define FMT_EXCEPTIONS 1
 #  endif
 #endif
 
-// Define FMT_USE_NOEXCEPT to make fmt use noexcept (C++11 feature).
-#ifndef FMT_USE_NOEXCEPT
-#  define FMT_USE_NOEXCEPT 0
-#endif
-
-#if FMT_USE_NOEXCEPT || FMT_HAS_FEATURE(cxx_noexcept) || \
-    FMT_GCC_VERSION >= 408 || FMT_MSC_VER >= 1900
-#  define FMT_DETECTED_NOEXCEPT noexcept
-#  define FMT_HAS_CXX11_NOEXCEPT 1
-#else
-#  define FMT_DETECTED_NOEXCEPT throw()
-#  define FMT_HAS_CXX11_NOEXCEPT 0
-#endif
-
-#ifndef FMT_NOEXCEPT
-#  if FMT_EXCEPTIONS || FMT_HAS_CXX11_NOEXCEPT
-#    define FMT_NOEXCEPT FMT_DETECTED_NOEXCEPT
+#ifndef FMT_DEPRECATED
+#  if FMT_HAS_CPP14_ATTRIBUTE(deprecated) || FMT_MSC_VERSION >= 1900
+#    define FMT_DEPRECATED [[deprecated]]
 #  else
-#    define FMT_NOEXCEPT
+#    if (defined(__GNUC__) && !defined(__LCC__)) || defined(__clang__)
+#      define FMT_DEPRECATED __attribute__((deprecated))
+#    elif FMT_MSC_VERSION
+#      define FMT_DEPRECATED __declspec(deprecated)
+#    else
+#      define FMT_DEPRECATED /* deprecated */
+#    endif
 #  endif
 #endif
 
 // [[noreturn]] is disabled on MSVC and NVCC because of bogus unreachable code
 // warnings.
-#if FMT_EXCEPTIONS && FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VER && \
-    !FMT_NVCC
+#if FMT_EXCEPTIONS && FMT_HAS_CPP_ATTRIBUTE(noreturn) && !FMT_MSC_VERSION && \
+    !defined(__NVCC__)
 #  define FMT_NORETURN [[noreturn]]
 #else
 #  define FMT_NORETURN
 #endif
 
-#if __cplusplus == 201103L || __cplusplus == 201402L
-#  if defined(__INTEL_COMPILER) || defined(__PGI)
-#    define FMT_FALLTHROUGH
-#  elif defined(__clang__)
-#    define FMT_FALLTHROUGH [[clang::fallthrough]]
-#  elif FMT_GCC_VERSION >= 700 && \
-      (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520)
-#    define FMT_FALLTHROUGH [[gnu::fallthrough]]
-#  else
-#    define FMT_FALLTHROUGH
-#  endif
-#elif FMT_HAS_CPP17_ATTRIBUTE(fallthrough)
+#if FMT_HAS_CPP17_ATTRIBUTE(fallthrough)
 #  define FMT_FALLTHROUGH [[fallthrough]]
+#elif defined(__clang__)
+#  define FMT_FALLTHROUGH [[clang::fallthrough]]
+#elif FMT_GCC_VERSION >= 700 && \
+    (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= 520)
+#  define FMT_FALLTHROUGH [[gnu::fallthrough]]
 #else
 #  define FMT_FALLTHROUGH
 #endif
@@ -219,22 +200,18 @@
 #  endif
 #endif
 
-#ifndef FMT_DEPRECATED
-#  if FMT_HAS_CPP14_ATTRIBUTE(deprecated) || FMT_MSC_VER >= 1900
-#    define FMT_DEPRECATED [[deprecated]]
-#  else
-#    if (defined(__GNUC__) && !defined(__LCC__)) || defined(__clang__)
-#      define FMT_DEPRECATED __attribute__((deprecated))
-#    elif FMT_MSC_VER
-#      define FMT_DEPRECATED __declspec(deprecated)
-#    else
-#      define FMT_DEPRECATED /* deprecated */
-#    endif
-#  endif
+// An inline std::forward replacement.
+#define FMT_FORWARD(...) static_cast<decltype(__VA_ARGS__)&&>(__VA_ARGS__)
+
+#ifdef _MSC_VER
+#  define FMT_UNCHECKED_ITERATOR(It) \
+    using _Unchecked_type = It  // Mark iterator as checked.
+#else
+#  define FMT_UNCHECKED_ITERATOR(It) using unchecked_type = It
 #endif
 
 // LAMMPS customization
-// use 'v8_lmp' namespace instead of 'v8' so that our
+// use 'v9_lmp' namespace instead of 'v9' so that our
 // bundled copy does not collide with linking other code
 // using system wide installations which may be using
 // a different version.
@@ -242,7 +219,7 @@
 #ifndef FMT_BEGIN_NAMESPACE
 #  define FMT_BEGIN_NAMESPACE \
     namespace fmt {           \
-    inline namespace v8_lmp {
+    inline namespace v9_lmp {
 #  define FMT_END_NAMESPACE \
     }                       \
     }
@@ -276,25 +253,24 @@
 #endif
 
 // libc++ supports string_view in pre-c++17.
-#if (FMT_HAS_INCLUDE(<string_view>) &&                       \
-     (__cplusplus > 201402L || defined(_LIBCPP_VERSION))) || \
-    (defined(_MSVC_LANG) && _MSVC_LANG > 201402L && _MSC_VER >= 1910)
+#if FMT_HAS_INCLUDE(<string_view>) && \
+    (FMT_CPLUSPLUS >= 201703L || defined(_LIBCPP_VERSION))
 #  include <string_view>
 #  define FMT_USE_STRING_VIEW
-#elif FMT_HAS_INCLUDE("experimental/string_view") && __cplusplus >= 201402L
+#elif FMT_HAS_INCLUDE("experimental/string_view") && FMT_CPLUSPLUS >= 201402L
 #  include <experimental/string_view>
 #  define FMT_USE_EXPERIMENTAL_STRING_VIEW
 #endif
 
 #ifndef FMT_UNICODE
-#  define FMT_UNICODE !FMT_MSC_VER
+#  define FMT_UNICODE !FMT_MSC_VERSION
 #endif
 
 #ifndef FMT_CONSTEVAL
-#  if ((FMT_GCC_VERSION >= 1000 || FMT_CLANG_VERSION >= 1101) &&      \
-       __cplusplus > 201703L && !defined(__apple_build_version__)) || \
-      (defined(__cpp_consteval) &&                                    \
-       (!FMT_MSC_VER || _MSC_FULL_VER >= 193030704))
+#  if ((FMT_GCC_VERSION >= 1000 || FMT_CLANG_VERSION >= 1101) &&         \
+       FMT_CPLUSPLUS >= 202002L && !defined(__apple_build_version__)) || \
+      (defined(__cpp_consteval) &&                                       \
+       (!FMT_MSC_VERSION || _MSC_FULL_VER >= 193030704))
 // consteval is broken in MSVC before VS2022 and Apple clang 13.
 #    define FMT_CONSTEVAL consteval
 #    define FMT_HAS_CONSTEVAL
@@ -303,21 +279,20 @@
 #  endif
 #endif
 
-#ifndef FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
-#  if defined(__cpp_nontype_template_args) &&                \
-      ((FMT_GCC_VERSION >= 903 && __cplusplus >= 201709L) || \
-       __cpp_nontype_template_args >= 201911L)
-#    define FMT_USE_NONTYPE_TEMPLATE_PARAMETERS 1
+#ifndef FMT_USE_NONTYPE_TEMPLATE_ARGS
+#  if defined(__cpp_nontype_template_args) &&                  \
+      ((FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L) || \
+       __cpp_nontype_template_args >= 201911L) &&              \
+      !defined(__NVCOMPILER)
+#    define FMT_USE_NONTYPE_TEMPLATE_ARGS 1
 #  else
-#    define FMT_USE_NONTYPE_TEMPLATE_PARAMETERS 0
+#    define FMT_USE_NONTYPE_TEMPLATE_ARGS 0
 #  endif
 #endif
 
 // Enable minimal optimizations for more compact code in debug mode.
 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 +313,20 @@ 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 +343,13 @@ 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 +358,7 @@ 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 +368,7 @@ 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 +379,6 @@ 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 +390,11 @@ 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 +402,27 @@ template <typename T> inline auto convert_for_visit(T value) -> T {
 #  define FMT_USE_INT128 0
 #endif
 #if !FMT_USE_INT128
-enum class int128_t {};
-enum class uint128_t {};
+enum class int128_opt {};
+enum class uint128_opt {};
 // Reduce template instantiations.
-template <typename T> inline auto convert_for_visit(T) -> monostate {
-  return {};
-}
+template <typename T> auto convert_for_visit(T) -> monostate { return {}; }
 #endif
 
 // Casts a nonnegative integer to unsigned.
 template <typename Int>
 FMT_CONSTEXPR auto to_unsigned(Int value) ->
     typename std::make_unsigned<Int>::type {
-  // LAMMPS  CUSTOMIZATION
-  // FMT_ASSERT(value >= 0, "negative value");
-  // END LAMMPS CUSTOMIZATION
+#if 0
+  // LAMMPS customization: disable assertion to avoid bogus warnings
+  FMT_ASSERT(std::is_unsigned<Int>::value || value >= 0, "negative value");
+#endif
   return static_cast<typename std::make_unsigned<Int>::type>(value);
 }
 
 FMT_MSC_WARNING(suppress : 4566) constexpr unsigned char micro[] = "\u00B5";
 
 constexpr auto is_utf8() -> bool {
-  // Avoid buggy sign extensions in MSVC's constant evaluation mode.
-  // https://developercommunity.visualstudio.com/t/C-difference-in-behavior-for-unsigned/1233612
+  // Avoid buggy sign extensions in MSVC's constant evaluation mode (#2297).
   using uchar = unsigned char;
   return FMT_UNICODE || (sizeof(micro) == 3 && uchar(micro[0]) == 0xC2 &&
                          uchar(micro[1]) == 0xB5);
@@ -464,12 +445,11 @@ 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 +469,28 @@ 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 +532,14 @@ 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 +556,21 @@ 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 +581,60 @@ 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 +643,9 @@ 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 +665,8 @@ 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 +680,14 @@ class basic_format_parse_context : private ErrorHandler {
     Returns an iterator to the beginning of the format string range being
     parsed.
    */
-  constexpr auto begin() const FMT_NOEXCEPT -> iterator {
+  constexpr auto begin() const noexcept -> iterator {
     return format_str_.begin();
   }
 
   /**
     Returns an iterator past the end of the format string range being parsed.
    */
-  constexpr auto end() const FMT_NOEXCEPT -> iterator {
-    return format_str_.end();
-  }
+  constexpr auto end() const noexcept -> iterator { return format_str_.end(); }
 
   /** Advances the begin iterator to ``it``. */
   FMT_CONSTEXPR void advance_to(iterator it) {
@@ -679,25 +699,29 @@ class basic_format_parse_context : private ErrorHandler {
     the next argument index and switches to the automatic indexing.
    */
   FMT_CONSTEXPR auto next_arg_id() -> int {
-    // Don't check if the argument id is valid to avoid overhead and because it
-    // will be checked during formatting anyway.
-    if (next_arg_id_ >= 0) return next_arg_id_++;
-    on_error("cannot switch from manual to automatic argument indexing");
-    return 0;
+    if (next_arg_id_ < 0) {
+      on_error("cannot switch from manual to automatic argument indexing");
+      return 0;
+    }
+    int id = next_arg_id_++;
+    do_check_arg_id(id);
+    return id;
   }
 
   /**
     Reports an error if using the automatic argument indexing; otherwise
     switches to the manual indexing.
    */
-  FMT_CONSTEXPR void check_arg_id(int) {
-    if (next_arg_id_ > 0)
+  FMT_CONSTEXPR void check_arg_id(int id) {
+    if (next_arg_id_ > 0) {
       on_error("cannot switch from automatic to manual argument indexing");
-    else
-      next_arg_id_ = -1;
+      return;
+    }
+    next_arg_id_ = -1;
+    do_check_arg_id(id);
   }
-
   FMT_CONSTEXPR void check_arg_id(basic_string_view<Char>) {}
+  FMT_CONSTEXPR void check_dynamic_spec(int arg_id);
 
   FMT_CONSTEXPR void on_error(const char* message) {
     ErrorHandler::on_error(message);
@@ -708,6 +732,65 @@ class basic_format_parse_context : private ErrorHandler {
 
 using format_parse_context = basic_format_parse_context<char>;
 
+FMT_BEGIN_DETAIL_NAMESPACE
+// A parse context with extra data used only in compile-time checks.
+template <typename Char, typename ErrorHandler = detail::error_handler>
+class compile_parse_context
+    : public basic_format_parse_context<Char, ErrorHandler> {
+ private:
+  int num_args_;
+  const type* types_;
+  using base = basic_format_parse_context<Char, ErrorHandler>;
+
+ public:
+  explicit FMT_CONSTEXPR compile_parse_context(
+      basic_string_view<Char> format_str, int num_args, const type* types,
+      ErrorHandler eh = {}, int next_arg_id = 0)
+      : base(format_str, eh, next_arg_id), num_args_(num_args), types_(types) {}
+
+  constexpr auto num_args() const -> int { return num_args_; }
+  constexpr auto arg_type(int id) const -> type { return types_[id]; }
+
+  FMT_CONSTEXPR auto next_arg_id() -> int {
+    int id = base::next_arg_id();
+    if (id >= num_args_) this->on_error("argument not found");
+    return id;
+  }
+
+  FMT_CONSTEXPR void check_arg_id(int id) {
+    base::check_arg_id(id);
+    if (id >= num_args_) this->on_error("argument not found");
+  }
+  using base::check_arg_id;
+
+  FMT_CONSTEXPR void check_dynamic_spec(int arg_id) {
+    if (arg_id < num_args_ && types_ && !is_integral_type(types_[arg_id]))
+      this->on_error("width/precision is not integer");
+  }
+};
+FMT_END_DETAIL_NAMESPACE
+
+template <typename Char, typename ErrorHandler>
+FMT_CONSTEXPR void
+basic_format_parse_context<Char, ErrorHandler>::do_check_arg_id(int id) {
+  // Argument id is only checked at compile-time during parsing because
+  // formatting has its own validation.
+  if (detail::is_constant_evaluated() && FMT_GCC_VERSION >= 1200) {
+    using context = detail::compile_parse_context<Char, ErrorHandler>;
+    if (id >= static_cast<context*>(this)->num_args())
+      on_error("argument not found");
+  }
+}
+
+template <typename Char, typename ErrorHandler>
+FMT_CONSTEXPR void
+basic_format_parse_context<Char, ErrorHandler>::check_dynamic_spec(int arg_id) {
+  if (detail::is_constant_evaluated()) {
+    using context = detail::compile_parse_context<Char, ErrorHandler>;
+    static_cast<context*>(this)->check_dynamic_spec(arg_id);
+  }
+}
+
 template <typename Context> class basic_format_arg;
 template <typename Context> class basic_format_args;
 template <typename Context> class dynamic_format_arg_store;
@@ -754,10 +837,10 @@ 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 +877,16 @@ 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 +901,23 @@ template <typename T> class buffer {
   buffer(const buffer&) = delete;
   void operator=(const buffer&) = delete;
 
-  auto begin() FMT_NOEXCEPT -> T* { return ptr_; }
-  auto end() FMT_NOEXCEPT -> T* { return ptr_ + size_; }
+  auto begin() noexcept -> T* { return ptr_; }
+  auto end() noexcept -> T* { return ptr_ + size_; }
 
-  auto begin() const FMT_NOEXCEPT -> const T* { return ptr_; }
-  auto end() const FMT_NOEXCEPT -> const T* { return ptr_ + size_; }
+  auto begin() const noexcept -> const T* { return ptr_; }
+  auto end() const noexcept -> const T* { return ptr_ + size_; }
 
   /** Returns the size of this buffer. */
-  constexpr auto size() const FMT_NOEXCEPT -> size_t { return size_; }
+  constexpr auto size() const noexcept -> size_t { return size_; }
 
   /** Returns the capacity of this buffer. */
-  constexpr auto capacity() const FMT_NOEXCEPT -> size_t { return capacity_; }
+  constexpr auto capacity() const noexcept -> size_t { return capacity_; }
 
   /** Returns a pointer to the buffer data. */
-  FMT_CONSTEXPR auto data() FMT_NOEXCEPT -> T* { return ptr_; }
+  FMT_CONSTEXPR auto data() noexcept -> T* { return ptr_; }
 
   /** Returns a pointer to the buffer data. */
-  FMT_CONSTEXPR auto data() const FMT_NOEXCEPT -> const T* { return ptr_; }
+  FMT_CONSTEXPR auto data() const noexcept -> const T* { return ptr_; }
 
   /** Clears this buffer. */
   void clear() { size_ = 0; }
@@ -864,11 +945,11 @@ template <typename T> class buffer {
   /** Appends data to the end of the buffer. */
   template <typename U> void append(const U* begin, const U* end);
 
-  template <typename I> FMT_CONSTEXPR auto operator[](I index) -> T& {
+  template <typename Idx> FMT_CONSTEXPR auto operator[](Idx index) -> T& {
     return ptr_[index];
   }
-  template <typename I>
-  FMT_CONSTEXPR auto operator[](I index) const -> const T& {
+  template <typename Idx>
+  FMT_CONSTEXPR auto operator[](Idx index) const -> const T& {
     return ptr_[index];
   }
 };
@@ -1003,6 +1084,7 @@ 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 +1136,11 @@ 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 +1224,6 @@ 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 +1256,8 @@ 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 +1274,8 @@ 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 +1325,7 @@ 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 +1333,21 @@ 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 +1373,12 @@ 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 +1425,24 @@ 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 +1456,11 @@ 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 +1474,19 @@ 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 +1495,9 @@ 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 +1515,8 @@ 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 +1559,11 @@ 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 +1574,7 @@ 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 +1609,7 @@ template <typename Context> class basic_format_arg {
 
   constexpr basic_format_arg() : type_(detail::type::none_type) {}
 
-  constexpr explicit operator bool() const FMT_NOEXCEPT {
+  constexpr explicit operator bool() const noexcept {
     return type_ != detail::type::none_type;
   }
 
@@ -1642,6 +1677,11 @@ auto copy_str(InputIt begin, InputIt end, appender out) -> appender {
   return out;
 }
 
+template <typename Char, typename R, typename OutputIt>
+FMT_CONSTEXPR auto copy_str(R&& rng, OutputIt out) -> OutputIt {
+  return detail::copy_str<Char>(rng.begin(), rng.end(), out);
+}
+
 #if FMT_GCC_VERSION && FMT_GCC_VERSION < 500
 // A workaround for gcc 4.8 to make void_t work in a SFINAE context.
 template <typename... Ts> struct void_t_impl { using type = void; };
@@ -1675,7 +1715,7 @@ 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 +1724,7 @@ class locale_ref {
   constexpr locale_ref() : locale_(nullptr) {}
   template <typename Locale> explicit locale_ref(const Locale& loc);
 
-  explicit operator bool() const FMT_NOEXCEPT { return locale_ != nullptr; }
+  explicit operator bool() const noexcept { return locale_ != nullptr; }
 
   template <typename Locale> auto get() const -> Locale;
 };
@@ -1700,20 +1740,8 @@ constexpr auto encode_types() -> unsigned long long {
 }
 
 template <typename Context, typename T>
-FMT_CONSTEXPR auto make_arg(const T& value) -> basic_format_arg<Context> {
-  basic_format_arg<Context> arg;
-  arg.type_ = mapped_type_constant<T, Context>::value;
-  arg.value_ = arg_mapper<Context>().map(value);
-  return arg;
-}
-
-// The type template parameter is there to avoid an ODR violation when using
-// a fallback formatter in one translation unit and an implicit conversion in
-// another (not recommended).
-template <bool IS_PACKED, typename Context, type, typename T,
-          FMT_ENABLE_IF(IS_PACKED)>
-FMT_CONSTEXPR FMT_INLINE auto make_arg(T&& val) -> value<Context> {
-  const auto& arg = arg_mapper<Context>().map(std::forward<T>(val));
+FMT_CONSTEXPR FMT_INLINE auto make_value(T&& val) -> value<Context> {
+  const auto& arg = arg_mapper<Context>().map(FMT_FORWARD(val));
 
   constexpr bool formattable_char =
       !std::is_same<decltype(arg), const unformattable_char&>::value;
@@ -1741,9 +1769,26 @@ FMT_CONSTEXPR FMT_INLINE auto make_arg(T&& val) -> value<Context> {
   return {arg};
 }
 
+template <typename Context, typename T>
+FMT_CONSTEXPR auto make_arg(T&& value) -> basic_format_arg<Context> {
+  basic_format_arg<Context> arg;
+  arg.type_ = mapped_type_constant<T, Context>::value;
+  arg.value_ = make_value<Context>(value);
+  return arg;
+}
+
+// The type template parameter is there to avoid an ODR violation when using
+// a fallback formatter in one translation unit and an implicit conversion in
+// another (not recommended).
+template <bool IS_PACKED, typename Context, type, typename T,
+          FMT_ENABLE_IF(IS_PACKED)>
+FMT_CONSTEXPR FMT_INLINE auto make_arg(T&& val) -> value<Context> {
+  return make_value<Context>(val);
+}
+
 template <bool IS_PACKED, typename Context, type, typename T,
           FMT_ENABLE_IF(!IS_PACKED)>
-inline auto make_arg(const T& value) -> basic_format_arg<Context> {
+FMT_CONSTEXPR inline auto make_arg(T&& value) -> basic_format_arg<Context> {
   return make_arg<Context>(value);
 }
 FMT_END_DETAIL_NAMESPACE
@@ -1863,7 +1908,7 @@ class format_arg_store
         data_{detail::make_arg<
             is_packed, Context,
             detail::mapped_type_constant<remove_cvref_t<T>, Context>::value>(
-            std::forward<T>(args))...} {
+            FMT_FORWARD(args))...} {
     detail::init_named_args(data_.named_args(), 0, 0, args...);
   }
 };
@@ -1879,7 +1924,7 @@ class format_arg_store
 template <typename Context = format_context, typename... Args>
 constexpr auto make_format_args(Args&&... args)
     -> format_arg_store<Context, remove_cvref_t<Args>...> {
-  return {std::forward<Args>(args)...};
+  return {FMT_FORWARD(args)...};
 }
 
 /**
@@ -2025,14 +2070,22 @@ 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 +2135,8 @@ enum class presentation_type : unsigned char {
   general_upper,   // 'G'
   chr,             // 'c'
   string,          // 's'
-  pointer          // 'p'
+  pointer,         // 'p'
+  debug            // '?'
 };
 
 // Format specifiers for built-in and string types.
@@ -2219,11 +2273,14 @@ class dynamic_specs_handler
 
   FMT_CONSTEXPR auto make_arg_ref(int arg_id) -> arg_ref_type {
     context_.check_arg_id(arg_id);
+    context_.check_dynamic_spec(arg_id);
     return arg_ref_type(arg_id);
   }
 
   FMT_CONSTEXPR auto make_arg_ref(auto_id) -> arg_ref_type {
-    return arg_ref_type(context_.next_arg_id());
+    int arg_id = context_.next_arg_id();
+    context_.check_dynamic_spec(arg_id);
+    return arg_ref_type(arg_id);
   }
 
   FMT_CONSTEXPR auto make_arg_ref(basic_string_view<char_type> arg_id)
@@ -2241,21 +2298,23 @@ template <typename Char> constexpr bool is_ascii_letter(Char c) {
 
 // Converts a character to ASCII. Returns a number > 127 on conversion failure.
 template <typename Char, FMT_ENABLE_IF(std::is_integral<Char>::value)>
-constexpr auto to_ascii(Char value) -> Char {
-  return value;
+constexpr auto to_ascii(Char c) -> Char {
+  return c;
 }
 template <typename Char, FMT_ENABLE_IF(std::is_enum<Char>::value)>
-constexpr auto to_ascii(Char value) ->
-    typename std::underlying_type<Char>::type {
-  return value;
+constexpr auto to_ascii(Char c) -> underlying_t<Char> {
+  return c;
+}
+
+FMT_CONSTEXPR inline auto code_point_length_impl(char c) -> int {
+  return "\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\0\0\0\0\0\0\0\0\2\2\2\2\3\3\4"
+      [static_cast<unsigned char>(c) >> 3];
 }
 
 template <typename Char>
 FMT_CONSTEXPR auto code_point_length(const Char* begin) -> int {
   if (const_check(sizeof(Char) != 1)) return 1;
-  auto lengths =
-      "\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\0\0\0\0\0\0\0\0\2\2\2\2\3\3\4";
-  int len = lengths[static_cast<unsigned char>(*begin) >> 3];
+  int len = code_point_length_impl(static_cast<char>(*begin));
 
   // Compute the pointer to the next character early so that the next
   // iteration can start working on the next character. Neither Clang
@@ -2312,7 +2371,7 @@ 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 +2557,8 @@ 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 +2706,21 @@ 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 +2732,29 @@ 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 +2767,8 @@ 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 +2792,6 @@ struct float_specs {
   bool upper : 1;
   bool locale : 1;
   bool binary32 : 1;
-  bool fallback : 1;
   bool showpoint : 1;
 };
 
@@ -2802,7 +2842,8 @@ FMT_CONSTEXPR auto parse_float_type_spec(const basic_format_specs<Char>& specs,
 template <typename ErrorHandler = error_handler>
 FMT_CONSTEXPR auto check_cstring_type_spec(presentation_type type,
                                            ErrorHandler&& eh = {}) -> bool {
-  if (type == presentation_type::none || type == presentation_type::string)
+  if (type == presentation_type::none || type == presentation_type::string ||
+      type == presentation_type::debug)
     return true;
   if (type != presentation_type::pointer) eh.on_error("invalid type specifier");
   return false;
@@ -2811,7 +2852,8 @@ 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 +2887,8 @@ 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 +2917,7 @@ 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 +2932,7 @@ 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 +2943,28 @@ FMT_CONSTEXPR auto get_arg_index_by_name(basic_string_view<Char> name) -> int {
 template <typename Char, typename ErrorHandler, typename... Args>
 class format_string_checker {
  private:
+  // In the future basic_format_parse_context will replace compile_parse_context
+  // here and will use is_constant_evaluated and downcasting to access the data
+  // needed for compile-time checks: https://godbolt.org/z/GvWzcTjh1.
   using parse_context_type = compile_parse_context<Char, ErrorHandler>;
-  enum { num_args = sizeof...(Args) };
+  static constexpr int num_args = sizeof...(Args);
 
   // Format specifier parsing function.
   using parse_func = const Char* (*)(parse_context_type&);
 
   parse_context_type context_;
-  parse_func parse_funcs_[num_args > 0 ? num_args : 1];
+  parse_func parse_funcs_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
+  type types_[num_args > 0 ? static_cast<size_t>(num_args) : 1];
 
  public:
   explicit FMT_CONSTEXPR format_string_checker(
       basic_string_view<Char> format_str, ErrorHandler eh)
-      : context_(format_str, num_args, eh),
-        parse_funcs_{&parse_format_specs<Args, parse_context_type>...} {}
+      : context_(format_str, num_args, types_, eh),
+        parse_funcs_{&parse_format_specs<Args, parse_context_type>...},
+        types_{
+            mapped_type_constant<Args,
+                                 basic_format_context<Char*, Char>>::value...} {
+  }
 
   FMT_CONSTEXPR void on_text(const Char*, const Char*) {}
 
@@ -2922,7 +2973,7 @@ 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 +2998,19 @@ class format_string_checker {
   }
 };
 
+// Reports a compile-time error if S is not a valid format string.
+template <typename..., typename S, FMT_ENABLE_IF(!is_compile_string<S>::value)>
+FMT_INLINE void check_format_string(const S&) {
+#ifdef FMT_ENFORCE_COMPILE_STRING
+  static_assert(is_compile_string<S>::value,
+                "FMT_ENFORCE_COMPILE_STRING requires all format strings to use "
+                "FMT_STRING.");
+#endif
+}
 template <typename... Args, typename S,
-          enable_if_t<(is_compile_string<S>::value), int>>
+          FMT_ENABLE_IF(is_compile_string<S>::value)>
 void check_format_string(S format_str) {
-  FMT_CONSTEXPR auto s = to_string_view(format_str);
+  FMT_CONSTEXPR auto s = basic_string_view<typename S::char_type>(format_str);
   using checker = format_string_checker<typename S::char_type, error_handler,
                                         remove_cvref_t<Args>...>;
   FMT_CONSTEXPR bool invalid_format =
@@ -3048,11 +3108,41 @@ struct formatter<T, Char,
     return it;
   }
 
+  template <detail::type U = detail::type_constant<T, Char>::value,
+            enable_if_t<(U == detail::type::string_type ||
+                         U == detail::type::cstring_type ||
+                         U == detail::type::char_type),
+                        int> = 0>
+  FMT_CONSTEXPR void set_debug_format() {
+    specs_.type = presentation_type::debug;
+  }
+
   template <typename FormatContext>
   FMT_CONSTEXPR auto format(const T& val, FormatContext& ctx) const
       -> decltype(ctx.out());
 };
 
+#define FMT_FORMAT_AS(Type, Base)                                        \
+  template <typename Char>                                               \
+  struct formatter<Type, Char> : formatter<Base, Char> {                 \
+    template <typename FormatContext>                                    \
+    auto format(Type const& val, FormatContext& ctx) const               \
+        -> decltype(ctx.out()) {                                         \
+      return formatter<Base, Char>::format(static_cast<Base>(val), ctx); \
+    }                                                                    \
+  }
+
+FMT_FORMAT_AS(signed char, int);
+FMT_FORMAT_AS(unsigned char, unsigned);
+FMT_FORMAT_AS(short, int);
+FMT_FORMAT_AS(unsigned short, unsigned);
+FMT_FORMAT_AS(long, long long);
+FMT_FORMAT_AS(unsigned long, unsigned long long);
+FMT_FORMAT_AS(Char*, const Char*);
+FMT_FORMAT_AS(std::basic_string<Char>, basic_string_view<Char>);
+FMT_FORMAT_AS(std::nullptr_t, const void*);
+FMT_FORMAT_AS(detail::std_string_view<Char>, basic_string_view<Char>);
+
 template <typename Char> struct basic_runtime { basic_string_view<Char> str; };
 
 /** A compile-time format string. */
@@ -3088,10 +3178,8 @@ template <typename Char, typename... Args> class basic_format_string {
 
 #if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
 // Workaround broken conversion on older gcc.
-template <typename... Args> using format_string = string_view;
-template <typename S> auto runtime(const S& s) -> basic_string_view<char_t<S>> {
-  return s;
-}
+template <typename...> using format_string = string_view;
+inline auto runtime(string_view s) -> string_view { return s; }
 #else
 template <typename... Args>
 using format_string = basic_format_string<char, type_identity_t<Args>...>;
@@ -3105,9 +3193,7 @@ using format_string = basic_format_string<char, type_identity_t<Args>...>;
     fmt::print(fmt::runtime("{:d}"), "I am not a number");
   \endrst
  */
-template <typename S> auto runtime(const S& s) -> basic_runtime<char_t<S>> {
-  return {{s}};
-}
+inline auto runtime(string_view s) -> basic_runtime<char> { return {{s}}; }
 #endif
 
 FMT_API auto vformat(string_view fmt, format_args args) -> std::string;
diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h
index 3c0739a1ed..22b1ec8df0 100644
--- a/src/fmt/format-inl.h
+++ b/src/fmt/format-inl.h
@@ -44,21 +44,8 @@ FMT_FUNC void throw_format_error(const char* message) {
   FMT_THROW(format_error(message));
 }
 
-#ifndef _MSC_VER
-#  define FMT_SNPRINTF snprintf
-#else  // _MSC_VER
-inline int fmt_snprintf(char* buffer, size_t size, const char* format, ...) {
-  va_list args;
-  va_start(args, format);
-  int result = vsnprintf_s(buffer, size, _TRUNCATE, format, args);
-  va_end(args);
-  return result;
-}
-#  define FMT_SNPRINTF fmt_snprintf
-#endif  // _MSC_VER
-
 FMT_FUNC void format_error_code(detail::buffer<char>& out, int error_code,
-                                string_view message) FMT_NOEXCEPT {
+                                string_view message) noexcept {
   // Report error code making sure that the output fits into
   // inline_buffer_size to avoid dynamic memory allocation and potential
   // bad_alloc.
@@ -81,7 +68,7 @@ FMT_FUNC void format_error_code(detail::buffer<char>& out, int error_code,
 }
 
 FMT_FUNC void report_error(format_func func, int error_code,
-                           const char* message) FMT_NOEXCEPT {
+                           const char* message) noexcept {
   memory_buffer full_message;
   func(full_message, error_code, message);
   // Don't use fwrite_fully because the latter may throw.
@@ -93,7 +80,8 @@ FMT_FUNC void report_error(format_func func, int error_code,
 inline void fwrite_fully(const void* ptr, size_t size, size_t count,
                          FILE* stream) {
   size_t written = std::fwrite(ptr, size, count, stream);
-  if (written < count) FMT_THROW(system_error(errno, "cannot write to file"));
+  if (written < count)
+    FMT_THROW(system_error(errno, FMT_STRING("cannot write to file")));
 }
 
 #ifndef FMT_STATIC_THOUSANDS_SEPARATOR
@@ -129,8 +117,8 @@ template <typename Char> FMT_FUNC Char decimal_point_impl(locale_ref) {
 #endif
 }  // namespace detail
 
-#if !FMT_MSC_VER
-FMT_API FMT_FUNC format_error::~format_error() FMT_NOEXCEPT = default;
+#if !FMT_MSC_VERSION
+FMT_API FMT_FUNC format_error::~format_error() noexcept = default;
 #endif
 
 FMT_FUNC std::system_error vsystem_error(int error_code, string_view format_str,
@@ -141,710 +129,31 @@ FMT_FUNC std::system_error vsystem_error(int error_code, string_view format_str,
 
 namespace detail {
 
-template <> FMT_FUNC int count_digits<4>(detail::fallback_uintptr n) {
-  // fallback_uintptr is always stored in little endian.
-  int i = static_cast<int>(sizeof(void*)) - 1;
-  while (i > 0 && n.value[i] == 0) --i;
-  auto char_digits = std::numeric_limits<unsigned char>::digits / 4;
-  return i >= 0 ? i * char_digits + count_digits<4, unsigned>(n.value[i]) : 1;
+template <typename F> inline bool operator==(basic_fp<F> x, basic_fp<F> y) {
+  return x.f == y.f && x.e == y.e;
 }
 
-// log10(2) = 0x0.4d104d427de7fbcc...
-static constexpr uint64_t log10_2_significand = 0x4d104d427de7fbcc;
-
-template <typename T = void> struct basic_impl_data {
-  // Normalized 64-bit significands of pow(10, k), for k = -348, -340, ..., 340.
-  // These are generated by support/compute-powers.py.
-  static constexpr uint64_t pow10_significands[87] = {
-      0xfa8fd5a0081c0288, 0xbaaee17fa23ebf76, 0x8b16fb203055ac76,
-      0xcf42894a5dce35ea, 0x9a6bb0aa55653b2d, 0xe61acf033d1a45df,
-      0xab70fe17c79ac6ca, 0xff77b1fcbebcdc4f, 0xbe5691ef416bd60c,
-      0x8dd01fad907ffc3c, 0xd3515c2831559a83, 0x9d71ac8fada6c9b5,
-      0xea9c227723ee8bcb, 0xaecc49914078536d, 0x823c12795db6ce57,
-      0xc21094364dfb5637, 0x9096ea6f3848984f, 0xd77485cb25823ac7,
-      0xa086cfcd97bf97f4, 0xef340a98172aace5, 0xb23867fb2a35b28e,
-      0x84c8d4dfd2c63f3b, 0xc5dd44271ad3cdba, 0x936b9fcebb25c996,
-      0xdbac6c247d62a584, 0xa3ab66580d5fdaf6, 0xf3e2f893dec3f126,
-      0xb5b5ada8aaff80b8, 0x87625f056c7c4a8b, 0xc9bcff6034c13053,
-      0x964e858c91ba2655, 0xdff9772470297ebd, 0xa6dfbd9fb8e5b88f,
-      0xf8a95fcf88747d94, 0xb94470938fa89bcf, 0x8a08f0f8bf0f156b,
-      0xcdb02555653131b6, 0x993fe2c6d07b7fac, 0xe45c10c42a2b3b06,
-      0xaa242499697392d3, 0xfd87b5f28300ca0e, 0xbce5086492111aeb,
-      0x8cbccc096f5088cc, 0xd1b71758e219652c, 0x9c40000000000000,
-      0xe8d4a51000000000, 0xad78ebc5ac620000, 0x813f3978f8940984,
-      0xc097ce7bc90715b3, 0x8f7e32ce7bea5c70, 0xd5d238a4abe98068,
-      0x9f4f2726179a2245, 0xed63a231d4c4fb27, 0xb0de65388cc8ada8,
-      0x83c7088e1aab65db, 0xc45d1df942711d9a, 0x924d692ca61be758,
-      0xda01ee641a708dea, 0xa26da3999aef774a, 0xf209787bb47d6b85,
-      0xb454e4a179dd1877, 0x865b86925b9bc5c2, 0xc83553c5c8965d3d,
-      0x952ab45cfa97a0b3, 0xde469fbd99a05fe3, 0xa59bc234db398c25,
-      0xf6c69a72a3989f5c, 0xb7dcbf5354e9bece, 0x88fcf317f22241e2,
-      0xcc20ce9bd35c78a5, 0x98165af37b2153df, 0xe2a0b5dc971f303a,
-      0xa8d9d1535ce3b396, 0xfb9b7cd9a4a7443c, 0xbb764c4ca7a44410,
-      0x8bab8eefb6409c1a, 0xd01fef10a657842c, 0x9b10a4e5e9913129,
-      0xe7109bfba19c0c9d, 0xac2820d9623bf429, 0x80444b5e7aa7cf85,
-      0xbf21e44003acdd2d, 0x8e679c2f5e44ff8f, 0xd433179d9c8cb841,
-      0x9e19db92b4e31ba9, 0xeb96bf6ebadf77d9, 0xaf87023b9bf0ee6b,
-  };
-
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
-#  pragma GCC diagnostic push
-#  pragma GCC diagnostic ignored "-Wnarrowing"
-#endif
-  // Binary exponents of pow(10, k), for k = -348, -340, ..., 340, corresponding
-  // to significands above.
-  static constexpr int16_t pow10_exponents[87] = {
-      -1220, -1193, -1166, -1140, -1113, -1087, -1060, -1034, -1007, -980, -954,
-      -927,  -901,  -874,  -847,  -821,  -794,  -768,  -741,  -715,  -688, -661,
-      -635,  -608,  -582,  -555,  -529,  -502,  -475,  -449,  -422,  -396, -369,
-      -343,  -316,  -289,  -263,  -236,  -210,  -183,  -157,  -130,  -103, -77,
-      -50,   -24,   3,     30,    56,    83,    109,   136,   162,   189,  216,
-      242,   269,   295,   322,   348,   375,   402,   428,   455,   481,  508,
-      534,   561,   588,   614,   641,   667,   694,   720,   747,   774,  800,
-      827,   853,   880,   907,   933,   960,   986,   1013,  1039,  1066};
-#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
-#  pragma GCC diagnostic pop
-#endif
-
-  static constexpr uint64_t power_of_10_64[20] = {
-      1, FMT_POWERS_OF_10(1ULL), FMT_POWERS_OF_10(1000000000ULL),
-      10000000000000000000ULL};
-};
-
-// This is a struct rather than an alias to avoid shadowing warnings in gcc.
-struct impl_data : basic_impl_data<> {};
-
-#if __cplusplus < 201703L
-template <typename T>
-constexpr uint64_t basic_impl_data<T>::pow10_significands[];
-template <typename T> constexpr int16_t basic_impl_data<T>::pow10_exponents[];
-template <typename T> constexpr uint64_t basic_impl_data<T>::power_of_10_64[];
-#endif
-
-template <typename T> struct bits {
-  static FMT_CONSTEXPR_DECL const int value =
-      static_cast<int>(sizeof(T) * std::numeric_limits<unsigned char>::digits);
-};
-
-// Returns the number of significand bits in Float excluding the implicit bit.
-template <typename Float> constexpr int num_significand_bits() {
-  // Subtract 1 to account for an implicit most significant bit in the
-  // normalized form.
-  return std::numeric_limits<Float>::digits - 1;
+// Compilers should be able to optimize this into the ror instruction.
+FMT_CONSTEXPR inline uint32_t rotr(uint32_t n, uint32_t r) noexcept {
+  r &= 31;
+  return (n >> r) | (n << (32 - r));
+}
+FMT_CONSTEXPR inline uint64_t rotr(uint64_t n, uint32_t r) noexcept {
+  r &= 63;
+  return (n >> r) | (n << (64 - r));
 }
 
-// A floating-point number f * pow(2, e).
-struct fp {
-  uint64_t f;
-  int e;
-
-  static constexpr const int num_significand_bits = bits<decltype(f)>::value;
-
-  constexpr fp() : f(0), e(0) {}
-  constexpr fp(uint64_t f_val, int e_val) : f(f_val), e(e_val) {}
-
-  // Constructs fp from an IEEE754 floating-point number. It is a template to
-  // prevent compile errors on systems where n is not IEEE754.
-  template <typename Float> explicit FMT_CONSTEXPR fp(Float n) { assign(n); }
-
-  template <typename Float>
-  using is_supported = bool_constant<sizeof(Float) == sizeof(uint64_t) ||
-                                     sizeof(Float) == sizeof(uint32_t)>;
-
-  // Assigns d to this and return true iff predecessor is closer than successor.
-  template <typename Float, FMT_ENABLE_IF(is_supported<Float>::value)>
-  FMT_CONSTEXPR bool assign(Float n) {
-    // Assume float is in the format [sign][exponent][significand].
-    const int num_float_significand_bits =
-        detail::num_significand_bits<Float>();
-    const uint64_t implicit_bit = 1ULL << num_float_significand_bits;
-    const uint64_t significand_mask = implicit_bit - 1;
-    constexpr bool is_double = sizeof(Float) == sizeof(uint64_t);
-    auto u = bit_cast<conditional_t<is_double, uint64_t, uint32_t>>(n);
-    f = u & significand_mask;
-    const uint64_t exponent_mask = (~0ULL >> 1) & ~significand_mask;
-    int biased_e =
-        static_cast<int>((u & exponent_mask) >> num_float_significand_bits);
-    // The predecessor is closer if n is a normalized power of 2 (f == 0) other
-    // than the smallest normalized number (biased_e > 1).
-    bool is_predecessor_closer = f == 0 && biased_e > 1;
-    if (biased_e != 0)
-      f += implicit_bit;
-    else
-      biased_e = 1;  // Subnormals use biased exponent 1 (min exponent).
-    const int exponent_bias = std::numeric_limits<Float>::max_exponent - 1;
-    e = biased_e - exponent_bias - num_float_significand_bits;
-    return is_predecessor_closer;
-  }
-
-  template <typename Float, FMT_ENABLE_IF(!is_supported<Float>::value)>
-  bool assign(Float) {
-    FMT_ASSERT(false, "");
-    return false;
-  }
-};
-
-// Normalizes the value converted from double and multiplied by (1 << SHIFT).
-template <int SHIFT = 0> FMT_CONSTEXPR fp normalize(fp value) {
-  // Handle subnormals.
-  const uint64_t implicit_bit = 1ULL << num_significand_bits<double>();
-  const auto shifted_implicit_bit = implicit_bit << SHIFT;
-  while ((value.f & shifted_implicit_bit) == 0) {
-    value.f <<= 1;
-    --value.e;
-  }
-  // Subtract 1 to account for hidden bit.
-  const auto offset =
-      fp::num_significand_bits - num_significand_bits<double>() - SHIFT - 1;
-  value.f <<= offset;
-  value.e -= offset;
-  return value;
-}
-
-inline bool operator==(fp x, fp y) { return x.f == y.f && x.e == y.e; }
-
-// Computes lhs * rhs / pow(2, 64) rounded to nearest with half-up tie breaking.
-FMT_CONSTEXPR inline uint64_t multiply(uint64_t lhs, uint64_t rhs) {
-#if FMT_USE_INT128
-  auto product = static_cast<__uint128_t>(lhs) * rhs;
-  auto f = static_cast<uint64_t>(product >> 64);
-  return (static_cast<uint64_t>(product) & (1ULL << 63)) != 0 ? f + 1 : f;
-#else
-  // Multiply 32-bit parts of significands.
-  uint64_t mask = (1ULL << 32) - 1;
-  uint64_t a = lhs >> 32, b = lhs & mask;
-  uint64_t c = rhs >> 32, d = rhs & mask;
-  uint64_t ac = a * c, bc = b * c, ad = a * d, bd = b * d;
-  // Compute mid 64-bit of result and round.
-  uint64_t mid = (bd >> 32) + (ad & mask) + (bc & mask) + (1U << 31);
-  return ac + (ad >> 32) + (bc >> 32) + (mid >> 32);
-#endif
-}
-
-FMT_CONSTEXPR inline fp operator*(fp x, fp y) {
-  return {multiply(x.f, y.f), x.e + y.e + 64};
-}
-
-// Returns a cached power of 10 `c_k = c_k.f * pow(2, c_k.e)` such that its
-// (binary) exponent satisfies `min_exponent <= c_k.e <= min_exponent + 28`.
-FMT_CONSTEXPR inline fp get_cached_power(int min_exponent,
-                                         int& pow10_exponent) {
-  const int shift = 32;
-  const auto significand = static_cast<int64_t>(log10_2_significand);
-  int index = static_cast<int>(
-      ((min_exponent + fp::num_significand_bits - 1) * (significand >> shift) +
-       ((int64_t(1) << shift) - 1))  // ceil
-      >> 32                          // arithmetic shift
-  );
-  // Decimal exponent of the first (smallest) cached power of 10.
-  const int first_dec_exp = -348;
-  // Difference between 2 consecutive decimal exponents in cached powers of 10.
-  const int dec_exp_step = 8;
-  index = (index - first_dec_exp - 1) / dec_exp_step + 1;
-  pow10_exponent = first_dec_exp + index * dec_exp_step;
-  return {impl_data::pow10_significands[index],
-          impl_data::pow10_exponents[index]};
-}
-
-// A simple accumulator to hold the sums of terms in bigint::square if uint128_t
-// is not available.
-struct accumulator {
-  uint64_t lower;
-  uint64_t upper;
-
-  constexpr accumulator() : lower(0), upper(0) {}
-  constexpr explicit operator uint32_t() const {
-    return static_cast<uint32_t>(lower);
-  }
-
-  FMT_CONSTEXPR void operator+=(uint64_t n) {
-    lower += n;
-    if (lower < n) ++upper;
-  }
-  FMT_CONSTEXPR void operator>>=(int shift) {
-    FMT_ASSERT(shift == 32, "");
-    (void)shift;
-    lower = (upper << 32) | (lower >> 32);
-    upper >>= 32;
-  }
-};
-
-class bigint {
- private:
-  // A bigint is stored as an array of bigits (big digits), with bigit at index
-  // 0 being the least significant one.
-  using bigit = uint32_t;
-  using double_bigit = uint64_t;
-  enum { bigits_capacity = 32 };
-  basic_memory_buffer<bigit, bigits_capacity> bigits_;
-  int exp_;
-
-  FMT_CONSTEXPR20 bigit operator[](int index) const {
-    return bigits_[to_unsigned(index)];
-  }
-  FMT_CONSTEXPR20 bigit& operator[](int index) {
-    return bigits_[to_unsigned(index)];
-  }
-
-  static FMT_CONSTEXPR_DECL const int bigit_bits = bits<bigit>::value;
-
-  friend struct formatter<bigint>;
-
-  FMT_CONSTEXPR20 void subtract_bigits(int index, bigit other, bigit& borrow) {
-    auto result = static_cast<double_bigit>((*this)[index]) - other - borrow;
-    (*this)[index] = static_cast<bigit>(result);
-    borrow = static_cast<bigit>(result >> (bigit_bits * 2 - 1));
-  }
-
-  FMT_CONSTEXPR20 void remove_leading_zeros() {
-    int num_bigits = static_cast<int>(bigits_.size()) - 1;
-    while (num_bigits > 0 && (*this)[num_bigits] == 0) --num_bigits;
-    bigits_.resize(to_unsigned(num_bigits + 1));
-  }
-
-  // Computes *this -= other assuming aligned bigints and *this >= other.
-  FMT_CONSTEXPR20 void subtract_aligned(const bigint& other) {
-    FMT_ASSERT(other.exp_ >= exp_, "unaligned bigints");
-    FMT_ASSERT(compare(*this, other) >= 0, "");
-    bigit borrow = 0;
-    int i = other.exp_ - exp_;
-    for (size_t j = 0, n = other.bigits_.size(); j != n; ++i, ++j)
-      subtract_bigits(i, other.bigits_[j], borrow);
-    while (borrow > 0) subtract_bigits(i, 0, borrow);
-    remove_leading_zeros();
-  }
-
-  FMT_CONSTEXPR20 void multiply(uint32_t value) {
-    const double_bigit wide_value = value;
-    bigit carry = 0;
-    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
-      double_bigit result = bigits_[i] * wide_value + carry;
-      bigits_[i] = static_cast<bigit>(result);
-      carry = static_cast<bigit>(result >> bigit_bits);
-    }
-    if (carry != 0) bigits_.push_back(carry);
-  }
-
-  FMT_CONSTEXPR20 void multiply(uint64_t value) {
-    const bigit mask = ~bigit(0);
-    const double_bigit lower = value & mask;
-    const double_bigit upper = value >> bigit_bits;
-    double_bigit carry = 0;
-    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
-      double_bigit result = bigits_[i] * lower + (carry & mask);
-      carry =
-          bigits_[i] * upper + (result >> bigit_bits) + (carry >> bigit_bits);
-      bigits_[i] = static_cast<bigit>(result);
-    }
-    while (carry != 0) {
-      bigits_.push_back(carry & mask);
-      carry >>= bigit_bits;
-    }
-  }
-
- public:
-  FMT_CONSTEXPR20 bigint() : exp_(0) {}
-  explicit bigint(uint64_t n) { assign(n); }
-  FMT_CONSTEXPR20 ~bigint() {
-    FMT_ASSERT(bigits_.capacity() <= bigits_capacity, "");
-  }
-
-  bigint(const bigint&) = delete;
-  void operator=(const bigint&) = delete;
-
-  FMT_CONSTEXPR20 void assign(const bigint& other) {
-    auto size = other.bigits_.size();
-    bigits_.resize(size);
-    auto data = other.bigits_.data();
-    std::copy(data, data + size, make_checked(bigits_.data(), size));
-    exp_ = other.exp_;
-  }
-
-  FMT_CONSTEXPR20 void assign(uint64_t n) {
-    size_t num_bigits = 0;
-    do {
-      bigits_[num_bigits++] = n & ~bigit(0);
-      n >>= bigit_bits;
-    } while (n != 0);
-    bigits_.resize(num_bigits);
-    exp_ = 0;
-  }
-
-  FMT_CONSTEXPR20 int num_bigits() const {
-    return static_cast<int>(bigits_.size()) + exp_;
-  }
-
-  FMT_NOINLINE FMT_CONSTEXPR20 bigint& operator<<=(int shift) {
-    FMT_ASSERT(shift >= 0, "");
-    exp_ += shift / bigit_bits;
-    shift %= bigit_bits;
-    if (shift == 0) return *this;
-    bigit carry = 0;
-    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
-      bigit c = bigits_[i] >> (bigit_bits - shift);
-      bigits_[i] = (bigits_[i] << shift) + carry;
-      carry = c;
-    }
-    if (carry != 0) bigits_.push_back(carry);
-    return *this;
-  }
-
-  template <typename Int> FMT_CONSTEXPR20 bigint& operator*=(Int value) {
-    FMT_ASSERT(value > 0, "");
-    multiply(uint32_or_64_or_128_t<Int>(value));
-    return *this;
-  }
-
-  friend FMT_CONSTEXPR20 int compare(const bigint& lhs, const bigint& rhs) {
-    int num_lhs_bigits = lhs.num_bigits(), num_rhs_bigits = rhs.num_bigits();
-    if (num_lhs_bigits != num_rhs_bigits)
-      return num_lhs_bigits > num_rhs_bigits ? 1 : -1;
-    int i = static_cast<int>(lhs.bigits_.size()) - 1;
-    int j = static_cast<int>(rhs.bigits_.size()) - 1;
-    int end = i - j;
-    if (end < 0) end = 0;
-    for (; i >= end; --i, --j) {
-      bigit lhs_bigit = lhs[i], rhs_bigit = rhs[j];
-      if (lhs_bigit != rhs_bigit) return lhs_bigit > rhs_bigit ? 1 : -1;
-    }
-    if (i != j) return i > j ? 1 : -1;
-    return 0;
-  }
-
-  // Returns compare(lhs1 + lhs2, rhs).
-  friend FMT_CONSTEXPR20 int add_compare(const bigint& lhs1, const bigint& lhs2,
-                                         const bigint& rhs) {
-    int max_lhs_bigits = (std::max)(lhs1.num_bigits(), lhs2.num_bigits());
-    int num_rhs_bigits = rhs.num_bigits();
-    if (max_lhs_bigits + 1 < num_rhs_bigits) return -1;
-    if (max_lhs_bigits > num_rhs_bigits) return 1;
-    auto get_bigit = [](const bigint& n, int i) -> bigit {
-      return i >= n.exp_ && i < n.num_bigits() ? n[i - n.exp_] : 0;
-    };
-    double_bigit borrow = 0;
-    int min_exp = (std::min)((std::min)(lhs1.exp_, lhs2.exp_), rhs.exp_);
-    for (int i = num_rhs_bigits - 1; i >= min_exp; --i) {
-      double_bigit sum =
-          static_cast<double_bigit>(get_bigit(lhs1, i)) + get_bigit(lhs2, i);
-      bigit rhs_bigit = get_bigit(rhs, i);
-      if (sum > rhs_bigit + borrow) return 1;
-      borrow = rhs_bigit + borrow - sum;
-      if (borrow > 1) return -1;
-      borrow <<= bigit_bits;
-    }
-    return borrow != 0 ? -1 : 0;
-  }
-
-  // Assigns pow(10, exp) to this bigint.
-  FMT_CONSTEXPR20 void assign_pow10(int exp) {
-    FMT_ASSERT(exp >= 0, "");
-    if (exp == 0) return assign(1);
-    // Find the top bit.
-    int bitmask = 1;
-    while (exp >= bitmask) bitmask <<= 1;
-    bitmask >>= 1;
-    // pow(10, exp) = pow(5, exp) * pow(2, exp). First compute pow(5, exp) by
-    // repeated squaring and multiplication.
-    assign(5);
-    bitmask >>= 1;
-    while (bitmask != 0) {
-      square();
-      if ((exp & bitmask) != 0) *this *= 5;
-      bitmask >>= 1;
-    }
-    *this <<= exp;  // Multiply by pow(2, exp) by shifting.
-  }
-
-  FMT_CONSTEXPR20 void square() {
-    int num_bigits = static_cast<int>(bigits_.size());
-    int num_result_bigits = 2 * num_bigits;
-    basic_memory_buffer<bigit, bigits_capacity> n(std::move(bigits_));
-    bigits_.resize(to_unsigned(num_result_bigits));
-    using accumulator_t = conditional_t<FMT_USE_INT128, uint128_t, accumulator>;
-    auto sum = accumulator_t();
-    for (int bigit_index = 0; bigit_index < num_bigits; ++bigit_index) {
-      // Compute bigit at position bigit_index of the result by adding
-      // cross-product terms n[i] * n[j] such that i + j == bigit_index.
-      for (int i = 0, j = bigit_index; j >= 0; ++i, --j) {
-        // Most terms are multiplied twice which can be optimized in the future.
-        sum += static_cast<double_bigit>(n[i]) * n[j];
-      }
-      (*this)[bigit_index] = static_cast<bigit>(sum);
-      sum >>= bits<bigit>::value;  // Compute the carry.
-    }
-    // Do the same for the top half.
-    for (int bigit_index = num_bigits; bigit_index < num_result_bigits;
-         ++bigit_index) {
-      for (int j = num_bigits - 1, i = bigit_index - j; i < num_bigits;)
-        sum += static_cast<double_bigit>(n[i++]) * n[j--];
-      (*this)[bigit_index] = static_cast<bigit>(sum);
-      sum >>= bits<bigit>::value;
-    }
-    remove_leading_zeros();
-    exp_ *= 2;
-  }
-
-  // If this bigint has a bigger exponent than other, adds trailing zero to make
-  // exponents equal. This simplifies some operations such as subtraction.
-  FMT_CONSTEXPR20 void align(const bigint& other) {
-    int exp_difference = exp_ - other.exp_;
-    if (exp_difference <= 0) return;
-    int num_bigits = static_cast<int>(bigits_.size());
-    bigits_.resize(to_unsigned(num_bigits + exp_difference));
-    for (int i = num_bigits - 1, j = i + exp_difference; i >= 0; --i, --j)
-      bigits_[j] = bigits_[i];
-    std::uninitialized_fill_n(bigits_.data(), exp_difference, 0);
-    exp_ -= exp_difference;
-  }
-
-  // Divides this bignum by divisor, assigning the remainder to this and
-  // returning the quotient.
-  FMT_CONSTEXPR20 int divmod_assign(const bigint& divisor) {
-    FMT_ASSERT(this != &divisor, "");
-    if (compare(*this, divisor) < 0) return 0;
-    FMT_ASSERT(divisor.bigits_[divisor.bigits_.size() - 1u] != 0, "");
-    align(divisor);
-    int quotient = 0;
-    do {
-      subtract_aligned(divisor);
-      ++quotient;
-    } while (compare(*this, divisor) >= 0);
-    return quotient;
-  }
-};
-
-enum class round_direction { unknown, up, down };
-
-// Given the divisor (normally a power of 10), the remainder = v % divisor for
-// some number v and the error, returns whether v should be rounded up, down, or
-// whether the rounding direction can't be determined due to error.
-// error should be less than divisor / 2.
-FMT_CONSTEXPR inline round_direction get_round_direction(uint64_t divisor,
-                                                         uint64_t remainder,
-                                                         uint64_t error) {
-  FMT_ASSERT(remainder < divisor, "");  // divisor - remainder won't overflow.
-  FMT_ASSERT(error < divisor, "");      // divisor - error won't overflow.
-  FMT_ASSERT(error < divisor - error, "");  // error * 2 won't overflow.
-  // Round down if (remainder + error) * 2 <= divisor.
-  if (remainder <= divisor - remainder && error * 2 <= divisor - remainder * 2)
-    return round_direction::down;
-  // Round up if (remainder - error) * 2 >= divisor.
-  if (remainder >= error &&
-      remainder - error >= divisor - (remainder - error)) {
-    return round_direction::up;
-  }
-  return round_direction::unknown;
-}
-
-namespace digits {
-enum result {
-  more,  // Generate more digits.
-  done,  // Done generating digits.
-  error  // Digit generation cancelled due to an error.
-};
-}
-
-struct gen_digits_handler {
-  char* buf;
-  int size;
-  int precision;
-  int exp10;
-  bool fixed;
-
-  FMT_CONSTEXPR digits::result on_digit(char digit, uint64_t divisor,
-                                        uint64_t remainder, uint64_t error,
-                                        bool integral) {
-    FMT_ASSERT(remainder < divisor, "");
-    buf[size++] = digit;
-    if (!integral && error >= remainder) return digits::error;
-    if (size < precision) return digits::more;
-    if (!integral) {
-      // Check if error * 2 < divisor with overflow prevention.
-      // The check is not needed for the integral part because error = 1
-      // and divisor > (1 << 32) there.
-      if (error >= divisor || error >= divisor - error) return digits::error;
-    } else {
-      FMT_ASSERT(error == 1 && divisor > 2, "");
-    }
-    auto dir = get_round_direction(divisor, remainder, error);
-    if (dir != round_direction::up)
-      return dir == round_direction::down ? digits::done : digits::error;
-    ++buf[size - 1];
-    for (int i = size - 1; i > 0 && buf[i] > '9'; --i) {
-      buf[i] = '0';
-      ++buf[i - 1];
-    }
-    if (buf[0] > '9') {
-      buf[0] = '1';
-      if (fixed)
-        buf[size++] = '0';
-      else
-        ++exp10;
-    }
-    return digits::done;
-  }
-};
-
-// Generates output using the Grisu digit-gen algorithm.
-// error: the size of the region (lower, upper) outside of which numbers
-// definitely do not round to value (Delta in Grisu3).
-FMT_INLINE FMT_CONSTEXPR20 digits::result grisu_gen_digits(
-    fp value, uint64_t error, int& exp, gen_digits_handler& handler) {
-  const fp one(1ULL << -value.e, value.e);
-  // The integral part of scaled value (p1 in Grisu) = value / one. It cannot be
-  // zero because it contains a product of two 64-bit numbers with MSB set (due
-  // to normalization) - 1, shifted right by at most 60 bits.
-  auto integral = static_cast<uint32_t>(value.f >> -one.e);
-  FMT_ASSERT(integral != 0, "");
-  FMT_ASSERT(integral == value.f >> -one.e, "");
-  // The fractional part of scaled value (p2 in Grisu) c = value % one.
-  uint64_t fractional = value.f & (one.f - 1);
-  exp = count_digits(integral);  // kappa in Grisu.
-  // Non-fixed formats require at least one digit and no precision adjustment.
-  if (handler.fixed) {
-    // Adjust fixed precision by exponent because it is relative to decimal
-    // point.
-    int precision_offset = exp + handler.exp10;
-    if (precision_offset > 0 &&
-        handler.precision > max_value<int>() - precision_offset) {
-      FMT_THROW(format_error("number is too big"));
-    }
-    handler.precision += precision_offset;
-    // Check if precision is satisfied just by leading zeros, e.g.
-    // format("{:.2f}", 0.001) gives "0.00" without generating any digits.
-    if (handler.precision <= 0) {
-      if (handler.precision < 0) return digits::done;
-      // Divide by 10 to prevent overflow.
-      uint64_t divisor = impl_data::power_of_10_64[exp - 1] << -one.e;
-      auto dir = get_round_direction(divisor, value.f / 10, error * 10);
-      if (dir == round_direction::unknown) return digits::error;
-      handler.buf[handler.size++] = dir == round_direction::up ? '1' : '0';
-      return digits::done;
-    }
-  }
-  // Generate digits for the integral part. This can produce up to 10 digits.
-  do {
-    uint32_t digit = 0;
-    auto divmod_integral = [&](uint32_t divisor) {
-      digit = integral / divisor;
-      integral %= divisor;
-    };
-    // This optimization by Milo Yip reduces the number of integer divisions by
-    // one per iteration.
-    switch (exp) {
-    case 10:
-      divmod_integral(1000000000);
-      break;
-    case 9:
-      divmod_integral(100000000);
-      break;
-    case 8:
-      divmod_integral(10000000);
-      break;
-    case 7:
-      divmod_integral(1000000);
-      break;
-    case 6:
-      divmod_integral(100000);
-      break;
-    case 5:
-      divmod_integral(10000);
-      break;
-    case 4:
-      divmod_integral(1000);
-      break;
-    case 3:
-      divmod_integral(100);
-      break;
-    case 2:
-      divmod_integral(10);
-      break;
-    case 1:
-      digit = integral;
-      integral = 0;
-      break;
-    default:
-      FMT_ASSERT(false, "invalid number of digits");
-    }
-    --exp;
-    auto remainder = (static_cast<uint64_t>(integral) << -one.e) + fractional;
-    auto result = handler.on_digit(static_cast<char>('0' + digit),
-                                   impl_data::power_of_10_64[exp] << -one.e,
-                                   remainder, error, true);
-    if (result != digits::more) return result;
-  } while (exp > 0);
-  // Generate digits for the fractional part.
-  for (;;) {
-    fractional *= 10;
-    error *= 10;
-    char digit = static_cast<char>('0' + (fractional >> -one.e));
-    fractional &= one.f - 1;
-    --exp;
-    auto result = handler.on_digit(digit, one.f, fractional, error, false);
-    if (result != digits::more) return result;
-  }
-}
-
-// A 128-bit integer type used internally,
-struct uint128_wrapper {
-  uint128_wrapper() = default;
-
-#if FMT_USE_INT128
-  uint128_t internal_;
-
-  constexpr uint128_wrapper(uint64_t high, uint64_t low) FMT_NOEXCEPT
-      : internal_{static_cast<uint128_t>(low) |
-                  (static_cast<uint128_t>(high) << 64)} {}
-
-  constexpr uint128_wrapper(uint128_t u) : internal_{u} {}
-
-  constexpr uint64_t high() const FMT_NOEXCEPT {
-    return uint64_t(internal_ >> 64);
-  }
-  constexpr uint64_t low() const FMT_NOEXCEPT { return uint64_t(internal_); }
-
-  uint128_wrapper& operator+=(uint64_t n) FMT_NOEXCEPT {
-    internal_ += n;
-    return *this;
-  }
-#else
-  uint64_t high_;
-  uint64_t low_;
-
-  constexpr uint128_wrapper(uint64_t high, uint64_t low) FMT_NOEXCEPT
-      : high_{high},
-        low_{low} {}
-
-  constexpr uint64_t high() const FMT_NOEXCEPT { return high_; }
-  constexpr uint64_t low() const FMT_NOEXCEPT { return low_; }
-
-  uint128_wrapper& operator+=(uint64_t n) FMT_NOEXCEPT {
-#  if defined(_MSC_VER) && defined(_M_X64)
-    unsigned char carry = _addcarry_u64(0, low_, n, &low_);
-    _addcarry_u64(carry, high_, 0, &high_);
-    return *this;
-#  else
-    uint64_t sum = low_ + n;
-    high_ += (sum < low_ ? 1 : 0);
-    low_ = sum;
-    return *this;
-#  endif
-  }
-#endif
-};
-
-// Implementation of Dragonbox algorithm: https://github.com/jk-jeon/dragonbox.
-namespace dragonbox {
 // Computes 128-bit result of multiplication of two 64-bit unsigned integers.
-inline uint128_wrapper umul128(uint64_t x, uint64_t y) FMT_NOEXCEPT {
+inline uint128_fallback umul128(uint64_t x, uint64_t y) noexcept {
 #if FMT_USE_INT128
-  return static_cast<uint128_t>(x) * static_cast<uint128_t>(y);
+  auto p = static_cast<uint128_opt>(x) * static_cast<uint128_opt>(y);
+  return {static_cast<uint64_t>(p >> 64), static_cast<uint64_t>(p)};
 #elif defined(_MSC_VER) && defined(_M_X64)
-  uint128_wrapper result;
-  result.low_ = _umul128(x, y, &result.high_);
+  auto result = uint128_fallback();
+  result.lo_ = _umul128(x, y, &result.hi_);
   return result;
 #else
-  const uint64_t mask = (uint64_t(1) << 32) - uint64_t(1);
+  const uint64_t mask = static_cast<uint64_t>(max_value<uint32_t>());
 
   uint64_t a = x >> 32;
   uint64_t b = x & mask;
@@ -863,10 +172,12 @@ inline uint128_wrapper umul128(uint64_t x, uint64_t y) FMT_NOEXCEPT {
 #endif
 }
 
+// Implementation of Dragonbox algorithm: https://github.com/jk-jeon/dragonbox.
+namespace dragonbox {
 // Computes upper 64 bits of multiplication of two 64-bit unsigned integers.
-inline uint64_t umul128_upper64(uint64_t x, uint64_t y) FMT_NOEXCEPT {
+inline uint64_t umul128_upper64(uint64_t x, uint64_t y) noexcept {
 #if FMT_USE_INT128
-  auto p = static_cast<uint128_t>(x) * static_cast<uint128_t>(y);
+  auto p = static_cast<uint128_opt>(x) * static_cast<uint128_opt>(y);
   return static_cast<uint64_t>(p >> 64);
 #elif defined(_MSC_VER) && defined(_M_X64)
   return __umulh(x, y);
@@ -875,190 +186,105 @@ inline uint64_t umul128_upper64(uint64_t x, uint64_t y) FMT_NOEXCEPT {
 #endif
 }
 
-// Computes upper 64 bits of multiplication of a 64-bit unsigned integer and a
+// Computes upper 128 bits of multiplication of a 64-bit unsigned integer and a
 // 128-bit unsigned integer.
-inline uint64_t umul192_upper64(uint64_t x, uint128_wrapper y) FMT_NOEXCEPT {
-  uint128_wrapper g0 = umul128(x, y.high());
-  g0 += umul128_upper64(x, y.low());
-  return g0.high();
+inline uint128_fallback umul192_upper128(uint64_t x,
+                                         uint128_fallback y) noexcept {
+  uint128_fallback r = umul128(x, y.high());
+  r += umul128_upper64(x, y.low());
+  return r;
 }
 
-// Computes upper 32 bits of multiplication of a 32-bit unsigned integer and a
+// Computes upper 64 bits of multiplication of a 32-bit unsigned integer and a
 // 64-bit unsigned integer.
-inline uint32_t umul96_upper32(uint32_t x, uint64_t y) FMT_NOEXCEPT {
-  return static_cast<uint32_t>(umul128_upper64(x, y));
+inline uint64_t umul96_upper64(uint32_t x, uint64_t y) noexcept {
+  return umul128_upper64(static_cast<uint64_t>(x) << 32, y);
 }
 
-// Computes middle 64 bits of multiplication of a 64-bit unsigned integer and a
+// Computes lower 128 bits of multiplication of a 64-bit unsigned integer and a
 // 128-bit unsigned integer.
-inline uint64_t umul192_middle64(uint64_t x, uint128_wrapper y) FMT_NOEXCEPT {
-  uint64_t g01 = x * y.high();
-  uint64_t g10 = umul128_upper64(x, y.low());
-  return g01 + g10;
+inline uint128_fallback umul192_lower128(uint64_t x,
+                                         uint128_fallback y) noexcept {
+  uint64_t high = x * y.high();
+  uint128_fallback high_low = umul128(x, y.low());
+  return {high + high_low.high(), high_low.low()};
 }
 
 // Computes lower 64 bits of multiplication of a 32-bit unsigned integer and a
 // 64-bit unsigned integer.
-inline uint64_t umul96_lower64(uint32_t x, uint64_t y) FMT_NOEXCEPT {
+inline uint64_t umul96_lower64(uint32_t x, uint64_t y) noexcept {
   return x * y;
 }
 
-// Computes floor(log10(pow(2, e))) for e in [-1700, 1700] using the method from
-// https://fmt.dev/papers/Grisu-Exact.pdf#page=5, section 3.4.
-inline int floor_log10_pow2(int e) FMT_NOEXCEPT {
-  FMT_ASSERT(e <= 1700 && e >= -1700, "too large exponent");
-  const int shift = 22;
-  return (e * static_cast<int>(log10_2_significand >> (64 - shift))) >> shift;
+// Computes floor(log10(pow(2, e))) for e in [-2620, 2620] using the method from
+// https://fmt.dev/papers/Dragonbox.pdf#page=28, section 6.1.
+inline int floor_log10_pow2(int e) noexcept {
+  FMT_ASSERT(e <= 2620 && e >= -2620, "too large exponent");
+  static_assert((-1 >> 1) == -1, "right shift is not arithmetic");
+  return (e * 315653) >> 20;
 }
 
 // Various fast log computations.
-inline int floor_log2_pow10(int e) FMT_NOEXCEPT {
+inline int floor_log2_pow10(int e) noexcept {
   FMT_ASSERT(e <= 1233 && e >= -1233, "too large exponent");
-  const uint64_t log2_10_integer_part = 3;
-  const uint64_t log2_10_fractional_digits = 0x5269e12f346e2bf9;
-  const int shift_amount = 19;
-  return (e * static_cast<int>(
-                  (log2_10_integer_part << shift_amount) |
-                  (log2_10_fractional_digits >> (64 - shift_amount)))) >>
-         shift_amount;
+  return (e * 1741647) >> 19;
 }
-inline int floor_log10_pow2_minus_log10_4_over_3(int e) FMT_NOEXCEPT {
-  FMT_ASSERT(e <= 1700 && e >= -1700, "too large exponent");
-  const uint64_t log10_4_over_3_fractional_digits = 0x1ffbfc2bbc780375;
-  const int shift_amount = 22;
-  return (e * static_cast<int>(log10_2_significand >> (64 - shift_amount)) -
-          static_cast<int>(log10_4_over_3_fractional_digits >>
-                           (64 - shift_amount))) >>
-         shift_amount;
+inline int floor_log10_pow2_minus_log10_4_over_3(int e) noexcept {
+  FMT_ASSERT(e <= 2936 && e >= -2985, "too large exponent");
+  return (e * 631305 - 261663) >> 21;
 }
 
-// Returns true iff x is divisible by pow(2, exp).
-inline bool divisible_by_power_of_2(uint32_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp >= 1, "");
-  FMT_ASSERT(x != 0, "");
-#ifdef FMT_BUILTIN_CTZ
-  return FMT_BUILTIN_CTZ(x) >= exp;
-#else
-  return exp < num_bits<uint32_t>() && x == ((x >> exp) << exp);
-#endif
-}
-inline bool divisible_by_power_of_2(uint64_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp >= 1, "");
-  FMT_ASSERT(x != 0, "");
-#ifdef FMT_BUILTIN_CTZLL
-  return FMT_BUILTIN_CTZLL(x) >= exp;
-#else
-  return exp < num_bits<uint64_t>() && x == ((x >> exp) << exp);
-#endif
-}
+static constexpr struct {
+  uint32_t divisor;
+  int shift_amount;
+} div_small_pow10_infos[] = {{10, 16}, {100, 16}};
 
-// Table entry type for divisibility test.
-template <typename T> struct divtest_table_entry {
-  T mod_inv;
-  T max_quotient;
-};
-
-// Returns true iff x is divisible by pow(5, exp).
-inline bool divisible_by_power_of_5(uint32_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp <= 10, "too large exponent");
-  static constexpr const divtest_table_entry<uint32_t> divtest_table[] = {
-      {0x00000001, 0xffffffff}, {0xcccccccd, 0x33333333},
-      {0xc28f5c29, 0x0a3d70a3}, {0x26e978d5, 0x020c49ba},
-      {0x3afb7e91, 0x0068db8b}, {0x0bcbe61d, 0x0014f8b5},
-      {0x68c26139, 0x000431bd}, {0xae8d46a5, 0x0000d6bf},
-      {0x22e90e21, 0x00002af3}, {0x3a2e9c6d, 0x00000897},
-      {0x3ed61f49, 0x000001b7}};
-  return x * divtest_table[exp].mod_inv <= divtest_table[exp].max_quotient;
-}
-inline bool divisible_by_power_of_5(uint64_t x, int exp) FMT_NOEXCEPT {
-  FMT_ASSERT(exp <= 23, "too large exponent");
-  static constexpr const divtest_table_entry<uint64_t> divtest_table[] = {
-      {0x0000000000000001, 0xffffffffffffffff},
-      {0xcccccccccccccccd, 0x3333333333333333},
-      {0x8f5c28f5c28f5c29, 0x0a3d70a3d70a3d70},
-      {0x1cac083126e978d5, 0x020c49ba5e353f7c},
-      {0xd288ce703afb7e91, 0x0068db8bac710cb2},
-      {0x5d4e8fb00bcbe61d, 0x0014f8b588e368f0},
-      {0x790fb65668c26139, 0x000431bde82d7b63},
-      {0xe5032477ae8d46a5, 0x0000d6bf94d5e57a},
-      {0xc767074b22e90e21, 0x00002af31dc46118},
-      {0x8e47ce423a2e9c6d, 0x0000089705f4136b},
-      {0x4fa7f60d3ed61f49, 0x000001b7cdfd9d7b},
-      {0x0fee64690c913975, 0x00000057f5ff85e5},
-      {0x3662e0e1cf503eb1, 0x000000119799812d},
-      {0xa47a2cf9f6433fbd, 0x0000000384b84d09},
-      {0x54186f653140a659, 0x00000000b424dc35},
-      {0x7738164770402145, 0x0000000024075f3d},
-      {0xe4a4d1417cd9a041, 0x000000000734aca5},
-      {0xc75429d9e5c5200d, 0x000000000170ef54},
-      {0xc1773b91fac10669, 0x000000000049c977},
-      {0x26b172506559ce15, 0x00000000000ec1e4},
-      {0xd489e3a9addec2d1, 0x000000000002f394},
-      {0x90e860bb892c8d5d, 0x000000000000971d},
-      {0x502e79bf1b6f4f79, 0x0000000000001e39},
-      {0xdcd618596be30fe5, 0x000000000000060b}};
-  return x * divtest_table[exp].mod_inv <= divtest_table[exp].max_quotient;
-}
-
-#define LAMMPS_WORKAROUND_FOR_DPCXX 1
-// Replaces n by floor(n / pow(5, N)) returning true if and only if n is
-// divisible by pow(5, N).
-// Precondition: n <= 2 * pow(5, N + 1).
+// Replaces n by floor(n / pow(10, N)) returning true if and only if n is
+// divisible by pow(10, N).
+// Precondition: n <= pow(10, N + 1).
 template <int N>
-bool check_divisibility_and_divide_by_pow5(uint32_t& n) FMT_NOEXCEPT {
-#if defined(LAMMPS_WORKAROUND_FOR_DPCXX)
-  struct infos1 {
-    uint32_t magic_number;
-    int bits_for_comparison;
-    uint32_t threshold;
-    int shift_amount;
-  };
-  static constexpr infos1 infos[] = {{0xcccd, 16, 0x3333, 18}, {0xa429, 8, 0x0a, 20}};
-#else
-  static constexpr struct {
-    uint32_t magic_number;
-    int bits_for_comparison;
-    uint32_t threshold;
-    int shift_amount;
-  } infos[] = {{0xcccd, 16, 0x3333, 18}, {0xa429, 8, 0x0a, 20}};
-#endif
-  constexpr auto info = infos[N - 1];
-  n *= info.magic_number;
-  const uint32_t comparison_mask = (1u << info.bits_for_comparison) - 1;
-  bool result = (n & comparison_mask) <= info.threshold;
+bool check_divisibility_and_divide_by_pow10(uint32_t& n) noexcept {
+  // The numbers below are chosen such that:
+  //   1. floor(n/d) = floor(nm / 2^k) where d=10 or d=100,
+  //   2. nm mod 2^k < m if and only if n is divisible by d,
+  // where m is magic_number, k is shift_amount
+  // and d is divisor.
+  //
+  // Item 1 is a common technique of replacing division by a constant with
+  // multiplication, see e.g. "Division by Invariant Integers Using
+  // Multiplication" by Granlund and Montgomery (1994). magic_number (m) is set
+  // to ceil(2^k/d) for large enough k.
+  // The idea for item 2 originates from Schubfach.
+  constexpr auto info = div_small_pow10_infos[N - 1];
+  FMT_ASSERT(n <= info.divisor * 10, "n is too large");
+  constexpr uint32_t magic_number =
+      (1u << info.shift_amount) / info.divisor + 1;
+  n *= magic_number;
+  const uint32_t comparison_mask = (1u << info.shift_amount) - 1;
+  bool result = (n & comparison_mask) < magic_number;
   n >>= info.shift_amount;
   return result;
 }
 
 // Computes floor(n / pow(10, N)) for small n and N.
 // Precondition: n <= pow(10, N + 1).
-template <int N> uint32_t small_division_by_pow10(uint32_t n) FMT_NOEXCEPT {
-#if defined(LAMMPS_WORKAROUND_FOR_DPCXX)
-  struct infos2 {
-    uint32_t magic_number;
-    int shift_amount;
-    uint32_t divisor_times_10;
-  };
-  static constexpr infos2 infos[] = {{0xcccd, 19, 100}, {0xa3d8, 22, 1000}};
-#else
-  static constexpr struct {
-    uint32_t magic_number;
-    int shift_amount;
-    uint32_t divisor_times_10;
-  } infos[] = {{0xcccd, 19, 100}, {0xa3d8, 22, 1000}};
-#endif
-  constexpr auto info = infos[N - 1];
-  FMT_ASSERT(n <= info.divisor_times_10, "n is too large");
-  return n * info.magic_number >> info.shift_amount;
+template <int N> uint32_t small_division_by_pow10(uint32_t n) noexcept {
+  constexpr auto info = div_small_pow10_infos[N - 1];
+  FMT_ASSERT(n <= info.divisor * 10, "n is too large");
+  constexpr uint32_t magic_number =
+      (1u << info.shift_amount) / info.divisor + 1;
+  return (n * magic_number) >> info.shift_amount;
 }
 
 // Computes floor(n / 10^(kappa + 1)) (float)
-inline uint32_t divide_by_10_to_kappa_plus_1(uint32_t n) FMT_NOEXCEPT {
-  return n / float_info<float>::big_divisor;
+inline uint32_t divide_by_10_to_kappa_plus_1(uint32_t n) noexcept {
+  // 1374389535 = ceil(2^37/100)
+  return static_cast<uint32_t>((static_cast<uint64_t>(n) * 1374389535) >> 37);
 }
 // Computes floor(n / 10^(kappa + 1)) (double)
-inline uint64_t divide_by_10_to_kappa_plus_1(uint64_t n) FMT_NOEXCEPT {
-  return umul128_upper64(n, 0x83126e978d4fdf3c) >> 9;
+inline uint64_t divide_by_10_to_kappa_plus_1(uint64_t n) noexcept {
+  // 2361183241434822607 = ceil(2^(64+7)/1000)
+  return umul128_upper64(n, 2361183241434822607ull) >> 7;
 }
 
 // Various subroutines using pow10 cache
@@ -1068,7 +294,7 @@ template <> struct cache_accessor<float> {
   using carrier_uint = float_info<float>::carrier_uint;
   using cache_entry_type = uint64_t;
 
-  static uint64_t get_cached_power(int k) FMT_NOEXCEPT {
+  static uint64_t get_cached_power(int k) noexcept {
     FMT_ASSERT(k >= float_info<float>::min_k && k <= float_info<float>::max_k,
                "k is out of range");
     static constexpr const uint64_t pow10_significands[] = {
@@ -1091,54 +317,65 @@ template <> struct cache_accessor<float> {
         0xb1a2bc2ec5000000, 0xde0b6b3a76400000, 0x8ac7230489e80000,
         0xad78ebc5ac620000, 0xd8d726b7177a8000, 0x878678326eac9000,
         0xa968163f0a57b400, 0xd3c21bcecceda100, 0x84595161401484a0,
-        0xa56fa5b99019a5c8, 0xcecb8f27f4200f3a, 0x813f3978f8940984,
-        0xa18f07d736b90be5, 0xc9f2c9cd04674ede, 0xfc6f7c4045812296,
-        0x9dc5ada82b70b59d, 0xc5371912364ce305, 0xf684df56c3e01bc6,
-        0x9a130b963a6c115c, 0xc097ce7bc90715b3, 0xf0bdc21abb48db20,
-        0x96769950b50d88f4, 0xbc143fa4e250eb31, 0xeb194f8e1ae525fd,
-        0x92efd1b8d0cf37be, 0xb7abc627050305ad, 0xe596b7b0c643c719,
-        0x8f7e32ce7bea5c6f, 0xb35dbf821ae4f38b, 0xe0352f62a19e306e};
+        0xa56fa5b99019a5c8, 0xcecb8f27f4200f3a, 0x813f3978f8940985,
+        0xa18f07d736b90be6, 0xc9f2c9cd04674edf, 0xfc6f7c4045812297,
+        0x9dc5ada82b70b59e, 0xc5371912364ce306, 0xf684df56c3e01bc7,
+        0x9a130b963a6c115d, 0xc097ce7bc90715b4, 0xf0bdc21abb48db21,
+        0x96769950b50d88f5, 0xbc143fa4e250eb32, 0xeb194f8e1ae525fe,
+        0x92efd1b8d0cf37bf, 0xb7abc627050305ae, 0xe596b7b0c643c71a,
+        0x8f7e32ce7bea5c70, 0xb35dbf821ae4f38c, 0xe0352f62a19e306f};
     return pow10_significands[k - float_info<float>::min_k];
   }
 
-  static carrier_uint compute_mul(carrier_uint u,
-                                  const cache_entry_type& cache) FMT_NOEXCEPT {
-    return umul96_upper32(u, cache);
+  struct compute_mul_result {
+    carrier_uint result;
+    bool is_integer;
+  };
+  struct compute_mul_parity_result {
+    bool parity;
+    bool is_integer;
+  };
+
+  static compute_mul_result compute_mul(
+      carrier_uint u, const cache_entry_type& cache) noexcept {
+    auto r = umul96_upper64(u, cache);
+    return {static_cast<carrier_uint>(r >> 32),
+            static_cast<carrier_uint>(r) == 0};
   }
 
   static uint32_t compute_delta(const cache_entry_type& cache,
-                                int beta_minus_1) FMT_NOEXCEPT {
-    return static_cast<uint32_t>(cache >> (64 - 1 - beta_minus_1));
+                                int beta) noexcept {
+    return static_cast<uint32_t>(cache >> (64 - 1 - beta));
   }
 
-  static bool compute_mul_parity(carrier_uint two_f,
-                                 const cache_entry_type& cache,
-                                 int beta_minus_1) FMT_NOEXCEPT {
-    FMT_ASSERT(beta_minus_1 >= 1, "");
-    FMT_ASSERT(beta_minus_1 < 64, "");
+  static compute_mul_parity_result compute_mul_parity(
+      carrier_uint two_f, const cache_entry_type& cache, int beta) noexcept {
+    FMT_ASSERT(beta >= 1, "");
+    FMT_ASSERT(beta < 64, "");
 
-    return ((umul96_lower64(two_f, cache) >> (64 - beta_minus_1)) & 1) != 0;
+    auto r = umul96_lower64(two_f, cache);
+    return {((r >> (64 - beta)) & 1) != 0,
+            static_cast<uint32_t>(r >> (32 - beta)) == 0};
   }
 
   static carrier_uint compute_left_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return static_cast<carrier_uint>(
-        (cache - (cache >> (float_info<float>::significand_bits + 2))) >>
-        (64 - float_info<float>::significand_bits - 1 - beta_minus_1));
+        (cache - (cache >> (num_significand_bits<float>() + 2))) >>
+        (64 - num_significand_bits<float>() - 1 - beta));
   }
 
   static carrier_uint compute_right_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return static_cast<carrier_uint>(
-        (cache + (cache >> (float_info<float>::significand_bits + 1))) >>
-        (64 - float_info<float>::significand_bits - 1 - beta_minus_1));
+        (cache + (cache >> (num_significand_bits<float>() + 1))) >>
+        (64 - num_significand_bits<float>() - 1 - beta));
   }
 
   static carrier_uint compute_round_up_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return (static_cast<carrier_uint>(
-                cache >>
-                (64 - float_info<float>::significand_bits - 2 - beta_minus_1)) +
+                cache >> (64 - num_significand_bits<float>() - 2 - beta)) +
             1) /
            2;
   }
@@ -1146,13 +383,13 @@ template <> struct cache_accessor<float> {
 
 template <> struct cache_accessor<double> {
   using carrier_uint = float_info<double>::carrier_uint;
-  using cache_entry_type = uint128_wrapper;
+  using cache_entry_type = uint128_fallback;
 
-  static uint128_wrapper get_cached_power(int k) FMT_NOEXCEPT {
+  static uint128_fallback get_cached_power(int k) noexcept {
     FMT_ASSERT(k >= float_info<double>::min_k && k <= float_info<double>::max_k,
                "k is out of range");
 
-    static constexpr const uint128_wrapper pow10_significands[] = {
+    static constexpr const uint128_fallback pow10_significands[] = {
 #if FMT_USE_FULL_CACHE_DRAGONBOX
       {0xff77b1fcbebcdc4f, 0x25e8e89c13bb0f7b},
       {0x9faacf3df73609b1, 0x77b191618c54e9ad},
@@ -1502,278 +739,278 @@ template <> struct cache_accessor<double> {
       {0x85a36366eb71f041, 0x47a6da2b7f864750},
       {0xa70c3c40a64e6c51, 0x999090b65f67d924},
       {0xd0cf4b50cfe20765, 0xfff4b4e3f741cf6d},
-      {0x82818f1281ed449f, 0xbff8f10e7a8921a4},
-      {0xa321f2d7226895c7, 0xaff72d52192b6a0d},
-      {0xcbea6f8ceb02bb39, 0x9bf4f8a69f764490},
-      {0xfee50b7025c36a08, 0x02f236d04753d5b4},
-      {0x9f4f2726179a2245, 0x01d762422c946590},
-      {0xc722f0ef9d80aad6, 0x424d3ad2b7b97ef5},
-      {0xf8ebad2b84e0d58b, 0xd2e0898765a7deb2},
-      {0x9b934c3b330c8577, 0x63cc55f49f88eb2f},
-      {0xc2781f49ffcfa6d5, 0x3cbf6b71c76b25fb},
-      {0xf316271c7fc3908a, 0x8bef464e3945ef7a},
-      {0x97edd871cfda3a56, 0x97758bf0e3cbb5ac},
-      {0xbde94e8e43d0c8ec, 0x3d52eeed1cbea317},
-      {0xed63a231d4c4fb27, 0x4ca7aaa863ee4bdd},
-      {0x945e455f24fb1cf8, 0x8fe8caa93e74ef6a},
-      {0xb975d6b6ee39e436, 0xb3e2fd538e122b44},
-      {0xe7d34c64a9c85d44, 0x60dbbca87196b616},
-      {0x90e40fbeea1d3a4a, 0xbc8955e946fe31cd},
-      {0xb51d13aea4a488dd, 0x6babab6398bdbe41},
-      {0xe264589a4dcdab14, 0xc696963c7eed2dd1},
-      {0x8d7eb76070a08aec, 0xfc1e1de5cf543ca2},
-      {0xb0de65388cc8ada8, 0x3b25a55f43294bcb},
-      {0xdd15fe86affad912, 0x49ef0eb713f39ebe},
-      {0x8a2dbf142dfcc7ab, 0x6e3569326c784337},
-      {0xacb92ed9397bf996, 0x49c2c37f07965404},
-      {0xd7e77a8f87daf7fb, 0xdc33745ec97be906},
-      {0x86f0ac99b4e8dafd, 0x69a028bb3ded71a3},
-      {0xa8acd7c0222311bc, 0xc40832ea0d68ce0c},
-      {0xd2d80db02aabd62b, 0xf50a3fa490c30190},
-      {0x83c7088e1aab65db, 0x792667c6da79e0fa},
-      {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},
-      {0x8c469ab843b89562, 0x93956d7478ccec8e},
-      {0xaf58416654a6babb, 0x387ac8d1970027b2},
-      {0xdb2e51bfe9d0696a, 0x06997b05fcc0319e},
-      {0x88fcf317f22241e2, 0x441fece3bdf81f03},
-      {0xab3c2fddeeaad25a, 0xd527e81cad7626c3},
-      {0xd60b3bd56a5586f1, 0x8a71e223d8d3b074},
-      {0x85c7056562757456, 0xf6872d5667844e49},
-      {0xa738c6bebb12d16c, 0xb428f8ac016561db},
-      {0xd106f86e69d785c7, 0xe13336d701beba52},
-      {0x82a45b450226b39c, 0xecc0024661173473},
-      {0xa34d721642b06084, 0x27f002d7f95d0190},
-      {0xcc20ce9bd35c78a5, 0x31ec038df7b441f4},
-      {0xff290242c83396ce, 0x7e67047175a15271},
-      {0x9f79a169bd203e41, 0x0f0062c6e984d386},
-      {0xc75809c42c684dd1, 0x52c07b78a3e60868},
-      {0xf92e0c3537826145, 0xa7709a56ccdf8a82},
-      {0x9bbcc7a142b17ccb, 0x88a66076400bb691},
-      {0xc2abf989935ddbfe, 0x6acff893d00ea435},
-      {0xf356f7ebf83552fe, 0x0583f6b8c4124d43},
-      {0x98165af37b2153de, 0xc3727a337a8b704a},
-      {0xbe1bf1b059e9a8d6, 0x744f18c0592e4c5c},
-      {0xeda2ee1c7064130c, 0x1162def06f79df73},
-      {0x9485d4d1c63e8be7, 0x8addcb5645ac2ba8},
-      {0xb9a74a0637ce2ee1, 0x6d953e2bd7173692},
-      {0xe8111c87c5c1ba99, 0xc8fa8db6ccdd0437},
-      {0x910ab1d4db9914a0, 0x1d9c9892400a22a2},
-      {0xb54d5e4a127f59c8, 0x2503beb6d00cab4b},
-      {0xe2a0b5dc971f303a, 0x2e44ae64840fd61d},
-      {0x8da471a9de737e24, 0x5ceaecfed289e5d2},
-      {0xb10d8e1456105dad, 0x7425a83e872c5f47},
-      {0xdd50f1996b947518, 0xd12f124e28f77719},
-      {0x8a5296ffe33cc92f, 0x82bd6b70d99aaa6f},
-      {0xace73cbfdc0bfb7b, 0x636cc64d1001550b},
-      {0xd8210befd30efa5a, 0x3c47f7e05401aa4e},
-      {0x8714a775e3e95c78, 0x65acfaec34810a71},
-      {0xa8d9d1535ce3b396, 0x7f1839a741a14d0d},
-      {0xd31045a8341ca07c, 0x1ede48111209a050},
-      {0x83ea2b892091e44d, 0x934aed0aab460432},
-      {0xa4e4b66b68b65d60, 0xf81da84d5617853f},
-      {0xce1de40642e3f4b9, 0x36251260ab9d668e},
-      {0x80d2ae83e9ce78f3, 0xc1d72b7c6b426019},
-      {0xa1075a24e4421730, 0xb24cf65b8612f81f},
-      {0xc94930ae1d529cfc, 0xdee033f26797b627},
-      {0xfb9b7cd9a4a7443c, 0x169840ef017da3b1},
-      {0x9d412e0806e88aa5, 0x8e1f289560ee864e},
-      {0xc491798a08a2ad4e, 0xf1a6f2bab92a27e2},
-      {0xf5b5d7ec8acb58a2, 0xae10af696774b1db},
-      {0x9991a6f3d6bf1765, 0xacca6da1e0a8ef29},
-      {0xbff610b0cc6edd3f, 0x17fd090a58d32af3},
-      {0xeff394dcff8a948e, 0xddfc4b4cef07f5b0},
-      {0x95f83d0a1fb69cd9, 0x4abdaf101564f98e},
-      {0xbb764c4ca7a4440f, 0x9d6d1ad41abe37f1},
-      {0xea53df5fd18d5513, 0x84c86189216dc5ed},
-      {0x92746b9be2f8552c, 0x32fd3cf5b4e49bb4},
-      {0xb7118682dbb66a77, 0x3fbc8c33221dc2a1},
-      {0xe4d5e82392a40515, 0x0fabaf3feaa5334a},
-      {0x8f05b1163ba6832d, 0x29cb4d87f2a7400e},
-      {0xb2c71d5bca9023f8, 0x743e20e9ef511012},
-      {0xdf78e4b2bd342cf6, 0x914da9246b255416},
-      {0x8bab8eefb6409c1a, 0x1ad089b6c2f7548e},
-      {0xae9672aba3d0c320, 0xa184ac2473b529b1},
-      {0xda3c0f568cc4f3e8, 0xc9e5d72d90a2741e},
-      {0x8865899617fb1871, 0x7e2fa67c7a658892},
-      {0xaa7eebfb9df9de8d, 0xddbb901b98feeab7},
-      {0xd51ea6fa85785631, 0x552a74227f3ea565},
-      {0x8533285c936b35de, 0xd53a88958f87275f},
-      {0xa67ff273b8460356, 0x8a892abaf368f137},
-      {0xd01fef10a657842c, 0x2d2b7569b0432d85},
-      {0x8213f56a67f6b29b, 0x9c3b29620e29fc73},
-      {0xa298f2c501f45f42, 0x8349f3ba91b47b8f},
-      {0xcb3f2f7642717713, 0x241c70a936219a73},
-      {0xfe0efb53d30dd4d7, 0xed238cd383aa0110},
-      {0x9ec95d1463e8a506, 0xf4363804324a40aa},
-      {0xc67bb4597ce2ce48, 0xb143c6053edcd0d5},
-      {0xf81aa16fdc1b81da, 0xdd94b7868e94050a},
-      {0x9b10a4e5e9913128, 0xca7cf2b4191c8326},
-      {0xc1d4ce1f63f57d72, 0xfd1c2f611f63a3f0},
-      {0xf24a01a73cf2dccf, 0xbc633b39673c8cec},
-      {0x976e41088617ca01, 0xd5be0503e085d813},
-      {0xbd49d14aa79dbc82, 0x4b2d8644d8a74e18},
-      {0xec9c459d51852ba2, 0xddf8e7d60ed1219e},
-      {0x93e1ab8252f33b45, 0xcabb90e5c942b503},
-      {0xb8da1662e7b00a17, 0x3d6a751f3b936243},
-      {0xe7109bfba19c0c9d, 0x0cc512670a783ad4},
-      {0x906a617d450187e2, 0x27fb2b80668b24c5},
-      {0xb484f9dc9641e9da, 0xb1f9f660802dedf6},
-      {0xe1a63853bbd26451, 0x5e7873f8a0396973},
-      {0x8d07e33455637eb2, 0xdb0b487b6423e1e8},
-      {0xb049dc016abc5e5f, 0x91ce1a9a3d2cda62},
-      {0xdc5c5301c56b75f7, 0x7641a140cc7810fb},
-      {0x89b9b3e11b6329ba, 0xa9e904c87fcb0a9d},
-      {0xac2820d9623bf429, 0x546345fa9fbdcd44},
-      {0xd732290fbacaf133, 0xa97c177947ad4095},
-      {0x867f59a9d4bed6c0, 0x49ed8eabcccc485d},
-      {0xa81f301449ee8c70, 0x5c68f256bfff5a74},
-      {0xd226fc195c6a2f8c, 0x73832eec6fff3111},
-      {0x83585d8fd9c25db7, 0xc831fd53c5ff7eab},
-      {0xa42e74f3d032f525, 0xba3e7ca8b77f5e55},
-      {0xcd3a1230c43fb26f, 0x28ce1bd2e55f35eb},
-      {0x80444b5e7aa7cf85, 0x7980d163cf5b81b3},
-      {0xa0555e361951c366, 0xd7e105bcc332621f},
-      {0xc86ab5c39fa63440, 0x8dd9472bf3fefaa7},
-      {0xfa856334878fc150, 0xb14f98f6f0feb951},
-      {0x9c935e00d4b9d8d2, 0x6ed1bf9a569f33d3},
-      {0xc3b8358109e84f07, 0x0a862f80ec4700c8},
-      {0xf4a642e14c6262c8, 0xcd27bb612758c0fa},
-      {0x98e7e9cccfbd7dbd, 0x8038d51cb897789c},
-      {0xbf21e44003acdd2c, 0xe0470a63e6bd56c3},
-      {0xeeea5d5004981478, 0x1858ccfce06cac74},
-      {0x95527a5202df0ccb, 0x0f37801e0c43ebc8},
-      {0xbaa718e68396cffd, 0xd30560258f54e6ba},
-      {0xe950df20247c83fd, 0x47c6b82ef32a2069},
-      {0x91d28b7416cdd27e, 0x4cdc331d57fa5441},
-      {0xb6472e511c81471d, 0xe0133fe4adf8e952},
-      {0xe3d8f9e563a198e5, 0x58180fddd97723a6},
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+      {0xde81e40a034bcf4f, 0xf8077f7ea65e58d2},
+      {0x8b112e86420f6191, 0xfb04afaf27faf783},
+      {0xadd57a27d29339f6, 0x79c5db9af1f9b564},
+      {0xd94ad8b1c7380874, 0x18375281ae7822bd},
+      {0x87cec76f1c830548, 0x8f2293910d0b15b6},
+      {0xa9c2794ae3a3c69a, 0xb2eb3875504ddb23},
+      {0xd433179d9c8cb841, 0x5fa60692a46151ec},
+      {0x849feec281d7f328, 0xdbc7c41ba6bcd334},
+      {0xa5c7ea73224deff3, 0x12b9b522906c0801},
+      {0xcf39e50feae16bef, 0xd768226b34870a01},
+      {0x81842f29f2cce375, 0xe6a1158300d46641},
+      {0xa1e53af46f801c53, 0x60495ae3c1097fd1},
+      {0xca5e89b18b602368, 0x385bb19cb14bdfc5},
+      {0xfcf62c1dee382c42, 0x46729e03dd9ed7b6},
+      {0x9e19db92b4e31ba9, 0x6c07a2c26a8346d2},
+      {0xc5a05277621be293, 0xc7098b7305241886},
       { 0xf70867153aa2db38,
-        0xb8cbee4fc66d1ea7 }
+        0xb8cbee4fc66d1ea8 }
 #else
       {0xff77b1fcbebcdc4f, 0x25e8e89c13bb0f7b},
       {0xce5d73ff402d98e3, 0xfb0a3d212dc81290},
@@ -1788,17 +1025,17 @@ template <> struct cache_accessor<double> {
       {0xf1c90080baf72cb1, 0x5324c68b12dd6339},
       {0xc350000000000000, 0x0000000000000000},
       {0x9dc5ada82b70b59d, 0xf020000000000000},
-      {0xfee50b7025c36a08, 0x02f236d04753d5b4},
-      {0xcde6fd5e09abcf26, 0xed4c0226b55e6f86},
-      {0xa6539930bf6bff45, 0x84db8346b786151c},
-      {0x865b86925b9bc5c2, 0x0b8a2392ba45a9b2},
-      {0xd910f7ff28069da4, 0x1b2ba1518094da04},
-      {0xaf58416654a6babb, 0x387ac8d1970027b2},
-      {0x8da471a9de737e24, 0x5ceaecfed289e5d2},
-      {0xe4d5e82392a40515, 0x0fabaf3feaa5334a},
-      {0xb8da1662e7b00a17, 0x3d6a751f3b936243},
+      {0xfee50b7025c36a08, 0x02f236d04753d5b5},
+      {0xcde6fd5e09abcf26, 0xed4c0226b55e6f87},
+      {0xa6539930bf6bff45, 0x84db8346b786151d},
+      {0x865b86925b9bc5c2, 0x0b8a2392ba45a9b3},
+      {0xd910f7ff28069da4, 0x1b2ba1518094da05},
+      {0xaf58416654a6babb, 0x387ac8d1970027b3},
+      {0x8da471a9de737e24, 0x5ceaecfed289e5d3},
+      {0xe4d5e82392a40515, 0x0fabaf3feaa5334b},
+      {0xb8da1662e7b00a17, 0x3d6a751f3b936244},
       { 0x95527a5202df0ccb,
-        0x0f37801e0c43ebc8 }
+        0x0f37801e0c43ebc9 }
 #endif
     };
 
@@ -1816,15 +1053,6 @@ template <> struct cache_accessor<double> {
         0x0001b1ae4d6e2ef5, 0x000878678326eac9, 0x002a5a058fc295ed,
         0x00d3c21bcecceda1, 0x0422ca8b0a00a425, 0x14adf4b7320334b9};
 
-    static constexpr const uint32_t pow10_recovery_errors[] = {
-        0x50001400, 0x54044100, 0x54014555, 0x55954415, 0x54115555, 0x00000001,
-        0x50000000, 0x00104000, 0x54010004, 0x05004001, 0x55555544, 0x41545555,
-        0x54040551, 0x15445545, 0x51555514, 0x10000015, 0x00101100, 0x01100015,
-        0x00000000, 0x00000000, 0x00000000, 0x00000000, 0x04450514, 0x45414110,
-        0x55555145, 0x50544050, 0x15040155, 0x11054140, 0x50111514, 0x11451454,
-        0x00400541, 0x00000000, 0x55555450, 0x10056551, 0x10054011, 0x55551014,
-        0x69514555, 0x05151109, 0x00155555};
-
     static const int compression_ratio = 27;
 
     // Compute base index.
@@ -1833,7 +1061,7 @@ template <> struct cache_accessor<double> {
     int offset = k - kb;
 
     // Get base cache.
-    uint128_wrapper base_cache = pow10_significands[cache_index];
+    uint128_fallback base_cache = pow10_significands[cache_index];
     if (offset == 0) return base_cache;
 
     // Compute the required amount of bit-shift.
@@ -1842,9 +1070,8 @@ template <> struct cache_accessor<double> {
 
     // Try to recover the real cache.
     uint64_t pow5 = powers_of_5_64[offset];
-    uint128_wrapper recovered_cache = umul128(base_cache.high(), pow5);
-    uint128_wrapper middle_low =
-        umul128(base_cache.low() - (kb < 0 ? 1u : 0u), pow5);
+    uint128_fallback recovered_cache = umul128(base_cache.high(), pow5);
+    uint128_fallback middle_low = umul128(base_cache.low(), pow5);
 
     recovered_cache += middle_low.high();
 
@@ -1852,60 +1079,60 @@ template <> struct cache_accessor<double> {
     uint64_t middle_to_low = recovered_cache.low() << (64 - alpha);
 
     recovered_cache =
-        uint128_wrapper{(recovered_cache.low() >> alpha) | high_to_middle,
-                        ((middle_low.low() >> alpha) | middle_to_low)};
-
-    if (kb < 0) recovered_cache += 1;
-
-    // Get error.
-    int error_idx = (k - float_info<double>::min_k) / 16;
-    uint32_t error = (pow10_recovery_errors[error_idx] >>
-                      ((k - float_info<double>::min_k) % 16) * 2) &
-                     0x3;
-
-    // Add the error back.
-    FMT_ASSERT(recovered_cache.low() + error >= recovered_cache.low(), "");
-    return {recovered_cache.high(), recovered_cache.low() + error};
+        uint128_fallback{(recovered_cache.low() >> alpha) | high_to_middle,
+                         ((middle_low.low() >> alpha) | middle_to_low)};
+    FMT_ASSERT(recovered_cache.low() + 1 != 0, "");
+    return {recovered_cache.high(), recovered_cache.low() + 1};
 #endif
   }
 
-  static carrier_uint compute_mul(carrier_uint u,
-                                  const cache_entry_type& cache) FMT_NOEXCEPT {
-    return umul192_upper64(u, cache);
+  struct compute_mul_result {
+    carrier_uint result;
+    bool is_integer;
+  };
+  struct compute_mul_parity_result {
+    bool parity;
+    bool is_integer;
+  };
+
+  static compute_mul_result compute_mul(
+      carrier_uint u, const cache_entry_type& cache) noexcept {
+    auto r = umul192_upper128(u, cache);
+    return {r.high(), r.low() == 0};
   }
 
   static uint32_t compute_delta(cache_entry_type const& cache,
-                                int beta_minus_1) FMT_NOEXCEPT {
-    return static_cast<uint32_t>(cache.high() >> (64 - 1 - beta_minus_1));
+                                int beta) noexcept {
+    return static_cast<uint32_t>(cache.high() >> (64 - 1 - beta));
   }
 
-  static bool compute_mul_parity(carrier_uint two_f,
-                                 const cache_entry_type& cache,
-                                 int beta_minus_1) FMT_NOEXCEPT {
-    FMT_ASSERT(beta_minus_1 >= 1, "");
-    FMT_ASSERT(beta_minus_1 < 64, "");
+  static compute_mul_parity_result compute_mul_parity(
+      carrier_uint two_f, const cache_entry_type& cache, int beta) noexcept {
+    FMT_ASSERT(beta >= 1, "");
+    FMT_ASSERT(beta < 64, "");
 
-    return ((umul192_middle64(two_f, cache) >> (64 - beta_minus_1)) & 1) != 0;
+    auto r = umul192_lower128(two_f, cache);
+    return {((r.high() >> (64 - beta)) & 1) != 0,
+            ((r.high() << beta) | (r.low() >> (64 - beta))) == 0};
   }
 
   static carrier_uint compute_left_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return (cache.high() -
-            (cache.high() >> (float_info<double>::significand_bits + 2))) >>
-           (64 - float_info<double>::significand_bits - 1 - beta_minus_1);
+            (cache.high() >> (num_significand_bits<double>() + 2))) >>
+           (64 - num_significand_bits<double>() - 1 - beta);
   }
 
   static carrier_uint compute_right_endpoint_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
+      const cache_entry_type& cache, int beta) noexcept {
     return (cache.high() +
-            (cache.high() >> (float_info<double>::significand_bits + 1))) >>
-           (64 - float_info<double>::significand_bits - 1 - beta_minus_1);
+            (cache.high() >> (num_significand_bits<double>() + 1))) >>
+           (64 - num_significand_bits<double>() - 1 - beta);
   }
 
   static carrier_uint compute_round_up_for_shorter_interval_case(
-      const cache_entry_type& cache, int beta_minus_1) FMT_NOEXCEPT {
-    return ((cache.high() >>
-             (64 - float_info<double>::significand_bits - 2 - beta_minus_1)) +
+      const cache_entry_type& cache, int beta) noexcept {
+    return ((cache.high() >> (64 - num_significand_bits<double>() - 2 - beta)) +
             1) /
            2;
   }
@@ -1913,166 +1140,104 @@ template <> struct cache_accessor<double> {
 
 // Various integer checks
 template <class T>
-bool is_left_endpoint_integer_shorter_interval(int exponent) FMT_NOEXCEPT {
-  return exponent >=
-             float_info<
-                 T>::case_shorter_interval_left_endpoint_lower_threshold &&
-         exponent <=
-             float_info<T>::case_shorter_interval_left_endpoint_upper_threshold;
-}
-template <class T>
-bool is_endpoint_integer(typename float_info<T>::carrier_uint two_f,
-                         int exponent, int minus_k) FMT_NOEXCEPT {
-  if (exponent < float_info<T>::case_fc_pm_half_lower_threshold) return false;
-  // For k >= 0.
-  if (exponent <= float_info<T>::case_fc_pm_half_upper_threshold) return true;
-  // For k < 0.
-  if (exponent > float_info<T>::divisibility_check_by_5_threshold) return false;
-  return divisible_by_power_of_5(two_f, minus_k);
-}
-
-template <class T>
-bool is_center_integer(typename float_info<T>::carrier_uint two_f, int exponent,
-                       int minus_k) FMT_NOEXCEPT {
-  // Exponent for 5 is negative.
-  if (exponent > float_info<T>::divisibility_check_by_5_threshold) return false;
-  if (exponent > float_info<T>::case_fc_upper_threshold)
-    return divisible_by_power_of_5(two_f, minus_k);
-  // Both exponents are nonnegative.
-  if (exponent >= float_info<T>::case_fc_lower_threshold) return true;
-  // Exponent for 2 is negative.
-  return divisible_by_power_of_2(two_f, minus_k - exponent + 1);
+bool is_left_endpoint_integer_shorter_interval(int exponent) noexcept {
+  const int case_shorter_interval_left_endpoint_lower_threshold = 2;
+  const int case_shorter_interval_left_endpoint_upper_threshold = 3;
+  return exponent >= case_shorter_interval_left_endpoint_lower_threshold &&
+         exponent <= case_shorter_interval_left_endpoint_upper_threshold;
 }
 
 // Remove trailing zeros from n and return the number of zeros removed (float)
-FMT_INLINE int remove_trailing_zeros(uint32_t& n) FMT_NOEXCEPT {
-#ifdef FMT_BUILTIN_CTZ
-  int t = FMT_BUILTIN_CTZ(n);
-#else
-  int t = ctz(n);
-#endif
-  if (t > float_info<float>::max_trailing_zeros)
-    t = float_info<float>::max_trailing_zeros;
-
-  const uint32_t mod_inv1 = 0xcccccccd;
-  const uint32_t max_quotient1 = 0x33333333;
-  const uint32_t mod_inv2 = 0xc28f5c29;
-  const uint32_t max_quotient2 = 0x0a3d70a3;
+FMT_INLINE int remove_trailing_zeros(uint32_t& n) noexcept {
+  FMT_ASSERT(n != 0, "");
+  const uint32_t mod_inv_5 = 0xcccccccd;
+  const uint32_t mod_inv_25 = mod_inv_5 * mod_inv_5;
 
   int s = 0;
-  for (; s < t - 1; s += 2) {
-    if (n * mod_inv2 > max_quotient2) break;
-    n *= mod_inv2;
+  while (true) {
+    auto q = rotr(n * mod_inv_25, 2);
+    if (q > max_value<uint32_t>() / 100) break;
+    n = q;
+    s += 2;
   }
-  if (s < t && n * mod_inv1 <= max_quotient1) {
-    n *= mod_inv1;
-    ++s;
+  auto q = rotr(n * mod_inv_5, 1);
+  if (q <= max_value<uint32_t>() / 10) {
+    n = q;
+    s |= 1;
   }
-  n >>= s;
+
   return s;
 }
 
 // Removes trailing zeros and returns the number of zeros removed (double)
-FMT_INLINE int remove_trailing_zeros(uint64_t& n) FMT_NOEXCEPT {
-#ifdef FMT_BUILTIN_CTZLL
-  int t = FMT_BUILTIN_CTZLL(n);
-#else
-  int t = ctzll(n);
-#endif
-  if (t > float_info<double>::max_trailing_zeros)
-    t = float_info<double>::max_trailing_zeros;
-  // Divide by 10^8 and reduce to 32-bits
-  // Since ret_value.significand <= (2^64 - 1) / 1000 < 10^17,
-  // both of the quotient and the r should fit in 32-bits
+FMT_INLINE int remove_trailing_zeros(uint64_t& n) noexcept {
+  FMT_ASSERT(n != 0, "");
 
-  const uint32_t mod_inv1 = 0xcccccccd;
-  const uint32_t max_quotient1 = 0x33333333;
-  const uint64_t mod_inv8 = 0xc767074b22e90e21;
-  const uint64_t max_quotient8 = 0x00002af31dc46118;
+  // This magic number is ceil(2^90 / 10^8).
+  constexpr uint64_t magic_number = 12379400392853802749ull;
+  auto nm = umul128(n, magic_number);
 
-  // If the number is divisible by 1'0000'0000, work with the quotient
-  if (t >= 8) {
-    auto quotient_candidate = n * mod_inv8;
+  // Is n is divisible by 10^8?
+  if ((nm.high() & ((1ull << (90 - 64)) - 1)) == 0 && nm.low() < magic_number) {
+    // If yes, work with the quotient.
+    auto n32 = static_cast<uint32_t>(nm.high() >> (90 - 64));
 
-    if (quotient_candidate <= max_quotient8) {
-      auto quotient = static_cast<uint32_t>(quotient_candidate >> 8);
+    const uint32_t mod_inv_5 = 0xcccccccd;
+    const uint32_t mod_inv_25 = mod_inv_5 * mod_inv_5;
 
-      int s = 8;
-      for (; s < t; ++s) {
-        if (quotient * mod_inv1 > max_quotient1) break;
-        quotient *= mod_inv1;
-      }
-      quotient >>= (s - 8);
-      n = quotient;
-      return s;
+    int s = 8;
+    while (true) {
+      auto q = rotr(n32 * mod_inv_25, 2);
+      if (q > max_value<uint32_t>() / 100) break;
+      n32 = q;
+      s += 2;
     }
+    auto q = rotr(n32 * mod_inv_5, 1);
+    if (q <= max_value<uint32_t>() / 10) {
+      n32 = q;
+      s |= 1;
+    }
+
+    n = n32;
+    return s;
   }
 
-  // Otherwise, work with the remainder
-  auto quotient = static_cast<uint32_t>(n / 100000000);
-  auto remainder = static_cast<uint32_t>(n - 100000000 * quotient);
+  // If n is not divisible by 10^8, work with n itself.
+  const uint64_t mod_inv_5 = 0xcccccccccccccccd;
+  const uint64_t mod_inv_25 = mod_inv_5 * mod_inv_5;
 
-  if (t == 0 || remainder * mod_inv1 > max_quotient1) {
-    return 0;
+  int s = 0;
+  while (true) {
+    auto q = rotr(n * mod_inv_25, 2);
+    if (q > max_value<uint64_t>() / 100) break;
+    n = q;
+    s += 2;
   }
-  remainder *= mod_inv1;
-
-  if (t == 1 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 1) + quotient * 10000000ull;
-    return 1;
+  auto q = rotr(n * mod_inv_5, 1);
+  if (q <= max_value<uint64_t>() / 10) {
+    n = q;
+    s |= 1;
   }
-  remainder *= mod_inv1;
 
-  if (t == 2 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 2) + quotient * 1000000ull;
-    return 2;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 3 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 3) + quotient * 100000ull;
-    return 3;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 4 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 4) + quotient * 10000ull;
-    return 4;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 5 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 5) + quotient * 1000ull;
-    return 5;
-  }
-  remainder *= mod_inv1;
-
-  if (t == 6 || remainder * mod_inv1 > max_quotient1) {
-    n = (remainder >> 6) + quotient * 100ull;
-    return 6;
-  }
-  remainder *= mod_inv1;
-
-  n = (remainder >> 7) + quotient * 10ull;
-  return 7;
+  return s;
 }
 
 // The main algorithm for shorter interval case
 template <class T>
-FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) FMT_NOEXCEPT {
+FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) noexcept {
   decimal_fp<T> ret_value;
   // Compute k and beta
   const int minus_k = floor_log10_pow2_minus_log10_4_over_3(exponent);
-  const int beta_minus_1 = exponent + floor_log2_pow10(-minus_k);
+  const int beta = exponent + floor_log2_pow10(-minus_k);
 
   // Compute xi and zi
   using cache_entry_type = typename cache_accessor<T>::cache_entry_type;
   const cache_entry_type cache = cache_accessor<T>::get_cached_power(-minus_k);
 
   auto xi = cache_accessor<T>::compute_left_endpoint_for_shorter_interval_case(
-      cache, beta_minus_1);
+      cache, beta);
   auto zi = cache_accessor<T>::compute_right_endpoint_for_shorter_interval_case(
-      cache, beta_minus_1);
+      cache, beta);
 
   // If the left endpoint is not an integer, increase it
   if (!is_left_endpoint_integer_shorter_interval<T>(exponent)) ++xi;
@@ -2089,8 +1254,8 @@ FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) FMT_NOEXCEPT {
 
   // Otherwise, compute the round-up of y
   ret_value.significand =
-      cache_accessor<T>::compute_round_up_for_shorter_interval_case(
-          cache, beta_minus_1);
+      cache_accessor<T>::compute_round_up_for_shorter_interval_case(cache,
+                                                                    beta);
   ret_value.exponent = minus_k;
 
   // When tie occurs, choose one of them according to the rule
@@ -2105,7 +1270,7 @@ FMT_INLINE decimal_fp<T> shorter_interval_case(int exponent) FMT_NOEXCEPT {
   return ret_value;
 }
 
-template <typename T> decimal_fp<T> to_decimal(T x) FMT_NOEXCEPT {
+template <typename T> decimal_fp<T> to_decimal(T x) noexcept {
   // Step 1: integer promotion & Schubfach multiplier calculation.
 
   using carrier_uint = typename float_info<T>::carrier_uint;
@@ -2114,23 +1279,25 @@ template <typename T> decimal_fp<T> to_decimal(T x) FMT_NOEXCEPT {
 
   // Extract significand bits and exponent bits.
   const carrier_uint significand_mask =
-      (static_cast<carrier_uint>(1) << float_info<T>::significand_bits) - 1;
+      (static_cast<carrier_uint>(1) << num_significand_bits<T>()) - 1;
   carrier_uint significand = (br & significand_mask);
-  int exponent = static_cast<int>((br & exponent_mask<T>()) >>
-                                  float_info<T>::significand_bits);
+  int exponent =
+      static_cast<int>((br & exponent_mask<T>()) >> num_significand_bits<T>());
 
   if (exponent != 0) {  // Check if normal.
-    exponent += float_info<T>::exponent_bias - float_info<T>::significand_bits;
+    exponent -= exponent_bias<T>() + num_significand_bits<T>();
 
     // Shorter interval case; proceed like Schubfach.
+    // In fact, when exponent == 1 and significand == 0, the interval is
+    // regular. However, it can be shown that the end-results are anyway same.
     if (significand == 0) return shorter_interval_case<T>(exponent);
 
-    significand |=
-        (static_cast<carrier_uint>(1) << float_info<T>::significand_bits);
+    significand |= (static_cast<carrier_uint>(1) << num_significand_bits<T>());
   } else {
     // Subnormal case; the interval is always regular.
     if (significand == 0) return {0, 0};
-    exponent = float_info<T>::min_exponent - float_info<T>::significand_bits;
+    exponent =
+        std::numeric_limits<T>::min_exponent - num_significand_bits<T>() - 1;
   }
 
   const bool include_left_endpoint = (significand % 2 == 0);
@@ -2139,413 +1306,116 @@ template <typename T> decimal_fp<T> to_decimal(T x) FMT_NOEXCEPT {
   // Compute k and beta.
   const int minus_k = floor_log10_pow2(exponent) - float_info<T>::kappa;
   const cache_entry_type cache = cache_accessor<T>::get_cached_power(-minus_k);
-  const int beta_minus_1 = exponent + floor_log2_pow10(-minus_k);
+  const int beta = exponent + floor_log2_pow10(-minus_k);
 
-  // Compute zi and deltai
+  // Compute zi and deltai.
   // 10^kappa <= deltai < 10^(kappa + 1)
-  const uint32_t deltai = cache_accessor<T>::compute_delta(cache, beta_minus_1);
+  const uint32_t deltai = cache_accessor<T>::compute_delta(cache, beta);
   const carrier_uint two_fc = significand << 1;
-  const carrier_uint two_fr = two_fc | 1;
-  const carrier_uint zi =
-      cache_accessor<T>::compute_mul(two_fr << beta_minus_1, cache);
 
-  // Step 2: Try larger divisor; remove trailing zeros if necessary
+  // For the case of binary32, the result of integer check is not correct for
+  // 29711844 * 2^-82
+  // = 6.1442653300000000008655037797566933477355632930994033813476... * 10^-18
+  // and 29711844 * 2^-81
+  // = 1.2288530660000000001731007559513386695471126586198806762695... * 10^-17,
+  // and they are the unique counterexamples. However, since 29711844 is even,
+  // this does not cause any problem for the endpoints calculations; it can only
+  // cause a problem when we need to perform integer check for the center.
+  // Fortunately, with these inputs, that branch is never executed, so we are
+  // fine.
+  const typename cache_accessor<T>::compute_mul_result z_mul =
+      cache_accessor<T>::compute_mul((two_fc | 1) << beta, cache);
+
+  // Step 2: Try larger divisor; remove trailing zeros if necessary.
 
   // Using an upper bound on zi, we might be able to optimize the division
-  // better than the compiler; we are computing zi / big_divisor here
+  // better than the compiler; we are computing zi / big_divisor here.
   decimal_fp<T> ret_value;
-  ret_value.significand = divide_by_10_to_kappa_plus_1(zi);
-  uint32_t r = static_cast<uint32_t>(zi - float_info<T>::big_divisor *
-                                              ret_value.significand);
+  ret_value.significand = divide_by_10_to_kappa_plus_1(z_mul.result);
+  uint32_t r = static_cast<uint32_t>(z_mul.result - float_info<T>::big_divisor *
+                                                        ret_value.significand);
 
-  if (r > deltai) {
-    goto small_divisor_case_label;
-  } else if (r < deltai) {
-    // Exclude the right endpoint if necessary
-    if (r == 0 && !include_right_endpoint &&
-        is_endpoint_integer<T>(two_fr, exponent, minus_k)) {
+  if (r < deltai) {
+    // Exclude the right endpoint if necessary.
+    if (r == 0 && (z_mul.is_integer & !include_right_endpoint)) {
       --ret_value.significand;
       r = float_info<T>::big_divisor;
       goto small_divisor_case_label;
     }
+  } else if (r > deltai) {
+    goto small_divisor_case_label;
   } else {
-    // r == deltai; compare fractional parts
-    // Check conditions in the order different from the paper
-    // to take advantage of short-circuiting
-    const carrier_uint two_fl = two_fc - 1;
-    if ((!include_left_endpoint ||
-         !is_endpoint_integer<T>(two_fl, exponent, minus_k)) &&
-        !cache_accessor<T>::compute_mul_parity(two_fl, cache, beta_minus_1)) {
+    // r == deltai; compare fractional parts.
+    const typename cache_accessor<T>::compute_mul_parity_result x_mul =
+        cache_accessor<T>::compute_mul_parity(two_fc - 1, cache, beta);
+
+    if (!(x_mul.parity | (x_mul.is_integer & include_left_endpoint)))
       goto small_divisor_case_label;
-    }
   }
   ret_value.exponent = minus_k + float_info<T>::kappa + 1;
 
-  // We may need to remove trailing zeros
+  // We may need to remove trailing zeros.
   ret_value.exponent += remove_trailing_zeros(ret_value.significand);
   return ret_value;
 
-  // Step 3: Find the significand with the smaller divisor
+  // Step 3: Find the significand with the smaller divisor.
 
 small_divisor_case_label:
   ret_value.significand *= 10;
   ret_value.exponent = minus_k + float_info<T>::kappa;
 
-  const uint32_t mask = (1u << float_info<T>::kappa) - 1;
-  auto dist = r - (deltai / 2) + (float_info<T>::small_divisor / 2);
+  uint32_t dist = r - (deltai / 2) + (float_info<T>::small_divisor / 2);
+  const bool approx_y_parity =
+      ((dist ^ (float_info<T>::small_divisor / 2)) & 1) != 0;
 
-  // Is dist divisible by 2^kappa?
-  if ((dist & mask) == 0) {
-    const bool approx_y_parity =
-        ((dist ^ (float_info<T>::small_divisor / 2)) & 1) != 0;
-    dist >>= float_info<T>::kappa;
+  // Is dist divisible by 10^kappa?
+  const bool divisible_by_small_divisor =
+      check_divisibility_and_divide_by_pow10<float_info<T>::kappa>(dist);
 
-    // Is dist divisible by 5^kappa?
-    if (check_divisibility_and_divide_by_pow5<float_info<T>::kappa>(dist)) {
-      ret_value.significand += dist;
+  // Add dist / 10^kappa to the significand.
+  ret_value.significand += dist;
 
-      // Check z^(f) >= epsilon^(f)
-      // We have either yi == zi - epsiloni or yi == (zi - epsiloni) - 1,
-      // where yi == zi - epsiloni if and only if z^(f) >= epsilon^(f)
-      // Since there are only 2 possibilities, we only need to care about the
-      // parity. Also, zi and r should have the same parity since the divisor
-      // is an even number
-      if (cache_accessor<T>::compute_mul_parity(two_fc, cache, beta_minus_1) !=
-          approx_y_parity) {
-        --ret_value.significand;
-      } else {
-        // If z^(f) >= epsilon^(f), we might have a tie
-        // when z^(f) == epsilon^(f), or equivalently, when y is an integer
-        if (is_center_integer<T>(two_fc, exponent, minus_k)) {
-          ret_value.significand = ret_value.significand % 2 == 0
-                                      ? ret_value.significand
-                                      : ret_value.significand - 1;
-        }
-      }
-    }
-    // Is dist not divisible by 5^kappa?
-    else {
-      ret_value.significand += dist;
-    }
-  }
-  // Is dist not divisible by 2^kappa?
-  else {
-    // Since we know dist is small, we might be able to optimize the division
-    // better than the compiler; we are computing dist / small_divisor here
-    ret_value.significand +=
-        small_division_by_pow10<float_info<T>::kappa>(dist);
-  }
+  if (!divisible_by_small_divisor) return ret_value;
+
+  // Check z^(f) >= epsilon^(f).
+  // We have either yi == zi - epsiloni or yi == (zi - epsiloni) - 1,
+  // where yi == zi - epsiloni if and only if z^(f) >= epsilon^(f).
+  // Since there are only 2 possibilities, we only need to care about the
+  // parity. Also, zi and r should have the same parity since the divisor
+  // is an even number.
+  const auto y_mul = cache_accessor<T>::compute_mul_parity(two_fc, cache, beta);
+
+  // If z^(f) >= epsilon^(f), we might have a tie when z^(f) == epsilon^(f),
+  // or equivalently, when y is an integer.
+  if (y_mul.parity != approx_y_parity)
+    --ret_value.significand;
+  else if (y_mul.is_integer & (ret_value.significand % 2 != 0))
+    --ret_value.significand;
   return ret_value;
 }
 }  // namespace dragonbox
 
-// Formats a floating-point number using a variation of the Fixed-Precision
-// Positive Floating-Point Printout ((FPP)^2) algorithm by Steele & White:
-// https://fmt.dev/papers/p372-steele.pdf.
-FMT_CONSTEXPR20 inline void format_dragon(fp value, bool is_predecessor_closer,
-                                          int num_digits, buffer<char>& buf,
-                                          int& exp10) {
-  bigint numerator;    // 2 * R in (FPP)^2.
-  bigint denominator;  // 2 * S in (FPP)^2.
-  // lower and upper are differences between value and corresponding boundaries.
-  bigint lower;             // (M^- in (FPP)^2).
-  bigint upper_store;       // upper's value if different from lower.
-  bigint* upper = nullptr;  // (M^+ in (FPP)^2).
-  // Shift numerator and denominator by an extra bit or two (if lower boundary
-  // is closer) to make lower and upper integers. This eliminates multiplication
-  // by 2 during later computations.
-  int shift = is_predecessor_closer ? 2 : 1;
-  uint64_t significand = value.f << shift;
-  if (value.e >= 0) {
-    numerator.assign(significand);
-    numerator <<= value.e;
-    lower.assign(1);
-    lower <<= value.e;
-    if (shift != 1) {
-      upper_store.assign(1);
-      upper_store <<= value.e + 1;
-      upper = &upper_store;
-    }
-    denominator.assign_pow10(exp10);
-    denominator <<= shift;
-  } else if (exp10 < 0) {
-    numerator.assign_pow10(-exp10);
-    lower.assign(numerator);
-    if (shift != 1) {
-      upper_store.assign(numerator);
-      upper_store <<= 1;
-      upper = &upper_store;
-    }
-    numerator *= significand;
-    denominator.assign(1);
-    denominator <<= shift - value.e;
-  } else {
-    numerator.assign(significand);
-    denominator.assign_pow10(exp10);
-    denominator <<= shift - value.e;
-    lower.assign(1);
-    if (shift != 1) {
-      upper_store.assign(1ULL << 1);
-      upper = &upper_store;
-    }
-  }
-  // Invariant: value == (numerator / denominator) * pow(10, exp10).
-  if (num_digits < 0) {
-    // Generate the shortest representation.
-    if (!upper) upper = &lower;
-    bool even = (value.f & 1) == 0;
-    num_digits = 0;
-    char* data = buf.data();
-    for (;;) {
-      int digit = numerator.divmod_assign(denominator);
-      bool low = compare(numerator, lower) - even < 0;  // numerator <[=] lower.
-      // numerator + upper >[=] pow10:
-      bool high = add_compare(numerator, *upper, denominator) + even > 0;
-      data[num_digits++] = static_cast<char>('0' + digit);
-      if (low || high) {
-        if (!low) {
-          ++data[num_digits - 1];
-        } else if (high) {
-          int result = add_compare(numerator, numerator, denominator);
-          // Round half to even.
-          if (result > 0 || (result == 0 && (digit % 2) != 0))
-            ++data[num_digits - 1];
-        }
-        buf.try_resize(to_unsigned(num_digits));
-        exp10 -= num_digits - 1;
-        return;
-      }
-      numerator *= 10;
-      lower *= 10;
-      if (upper != &lower) *upper *= 10;
-    }
-  }
-  // Generate the given number of digits.
-  exp10 -= num_digits - 1;
-  if (num_digits == 0) {
-    denominator *= 10;
-    auto digit = add_compare(numerator, numerator, denominator) > 0 ? '1' : '0';
-    buf.push_back(digit);
-    return;
-  }
-  buf.try_resize(to_unsigned(num_digits));
-  for (int i = 0; i < num_digits - 1; ++i) {
-    int digit = numerator.divmod_assign(denominator);
-    buf[i] = static_cast<char>('0' + digit);
-    numerator *= 10;
-  }
-  int digit = numerator.divmod_assign(denominator);
-  auto result = add_compare(numerator, numerator, denominator);
-  if (result > 0 || (result == 0 && (digit % 2) != 0)) {
-    if (digit == 9) {
-      const auto overflow = '0' + 10;
-      buf[num_digits - 1] = overflow;
-      // Propagate the carry.
-      for (int i = num_digits - 1; i > 0 && buf[i] == overflow; --i) {
-        buf[i] = '0';
-        ++buf[i - 1];
-      }
-      if (buf[0] == overflow) {
-        buf[0] = '1';
-        ++exp10;
-      }
-      return;
-    }
-    ++digit;
-  }
-  buf[num_digits - 1] = static_cast<char>('0' + digit);
+#ifdef _MSC_VER
+FMT_FUNC auto fmt_snprintf(char* buf, size_t size, const char* fmt, ...)
+    -> int {
+  auto args = va_list();
+  va_start(args, fmt);
+  int result = vsnprintf_s(buf, size, _TRUNCATE, fmt, args);
+  va_end(args);
+  return result;
 }
-
-template <typename Float>
-FMT_HEADER_ONLY_CONSTEXPR20 int format_float(Float value, int precision,
-                                             float_specs specs,
-                                             buffer<char>& buf) {
-  // float is passed as double to reduce the number of instantiations.
-  static_assert(!std::is_same<Float, float>::value, "");
-  FMT_ASSERT(value >= 0, "value is negative");
-
-  const bool fixed = specs.format == float_format::fixed;
-  if (value <= 0) {  // <= instead of == to silence a warning.
-    if (precision <= 0 || !fixed) {
-      buf.push_back('0');
-      return 0;
-    }
-    buf.try_resize(to_unsigned(precision));
-    fill_n(buf.data(), precision, '0');
-    return -precision;
-  }
-
-  if (specs.fallback) return snprintf_float(value, precision, specs, buf);
-
-  if (!is_constant_evaluated() && precision < 0) {
-    // Use Dragonbox for the shortest format.
-    if (specs.binary32) {
-      auto dec = dragonbox::to_decimal(static_cast<float>(value));
-      write<char>(buffer_appender<char>(buf), dec.significand);
-      return dec.exponent;
-    }
-    auto dec = dragonbox::to_decimal(static_cast<double>(value));
-    write<char>(buffer_appender<char>(buf), dec.significand);
-    return dec.exponent;
-  }
-
-  int exp = 0;
-  bool use_dragon = true;
-  if (is_fast_float<Float>()) {
-    // Use Grisu + Dragon4 for the given precision:
-    // https://www.cs.tufts.edu/~nr/cs257/archive/florian-loitsch/printf.pdf.
-    const int min_exp = -60;  // alpha in Grisu.
-    int cached_exp10 = 0;     // K in Grisu.
-    fp normalized = normalize(fp(value));
-    const auto cached_pow = get_cached_power(
-        min_exp - (normalized.e + fp::num_significand_bits), cached_exp10);
-    normalized = normalized * cached_pow;
-    gen_digits_handler handler{buf.data(), 0, precision, -cached_exp10, fixed};
-    if (grisu_gen_digits(normalized, 1, exp, handler) != digits::error &&
-        !is_constant_evaluated()) {
-      exp += handler.exp10;
-      buf.try_resize(to_unsigned(handler.size));
-      use_dragon = false;
-    } else {
-      exp += handler.size - cached_exp10 - 1;
-      precision = handler.precision;
-    }
-  }
-  if (use_dragon) {
-    auto f = fp();
-    bool is_predecessor_closer =
-        specs.binary32 ? f.assign(static_cast<float>(value)) : f.assign(value);
-    // Limit precision to the maximum possible number of significant digits in
-    // an IEEE754 double because we don't need to generate zeros.
-    const int max_double_digits = 767;
-    if (precision > max_double_digits) precision = max_double_digits;
-    format_dragon(f, is_predecessor_closer, precision, buf, exp);
-  }
-  if (!fixed && !specs.showpoint) {
-    // Remove trailing zeros.
-    auto num_digits = buf.size();
-    while (num_digits > 0 && buf[num_digits - 1] == '0') {
-      --num_digits;
-      ++exp;
-    }
-    buf.try_resize(num_digits);
-  }
-  return exp;
-}
-
-template <typename T>
-int snprintf_float(T value, int precision, float_specs specs,
-                   buffer<char>& buf) {
-  // Buffer capacity must be non-zero, otherwise MSVC's vsnprintf_s will fail.
-  FMT_ASSERT(buf.capacity() > buf.size(), "empty buffer");
-  static_assert(!std::is_same<T, float>::value, "");
-
-  // Subtract 1 to account for the difference in precision since we use %e for
-  // both general and exponent format.
-  if (specs.format == float_format::general ||
-      specs.format == float_format::exp)
-    precision = (precision >= 0 ? precision : 6) - 1;
-
-  // Build the format string.
-  enum { max_format_size = 7 };  // The longest format is "%#.*Le".
-  char format[max_format_size];
-  char* format_ptr = format;
-  *format_ptr++ = '%';
-  if (specs.showpoint && specs.format == float_format::hex) *format_ptr++ = '#';
-  if (precision >= 0) {
-    *format_ptr++ = '.';
-    *format_ptr++ = '*';
-  }
-  if (std::is_same<T, long double>()) *format_ptr++ = 'L';
-  *format_ptr++ = specs.format != float_format::hex
-                      ? (specs.format == float_format::fixed ? 'f' : 'e')
-                      : (specs.upper ? 'A' : 'a');
-  *format_ptr = '\0';
-
-  // Format using snprintf.
-  auto offset = buf.size();
-  for (;;) {
-    auto begin = buf.data() + offset;
-    auto capacity = buf.capacity() - offset;
-#ifdef FMT_FUZZ
-    if (precision > 100000)
-      throw std::runtime_error(
-          "fuzz mode - avoid large allocation inside snprintf");
 #endif
-    // Suppress the warning about a nonliteral format string.
-    // Cannot use auto because of a bug in MinGW (#1532).
-    int (*snprintf_ptr)(char*, size_t, const char*, ...) = FMT_SNPRINTF;
-    int result = precision >= 0
-                     ? snprintf_ptr(begin, capacity, format, precision, value)
-                     : snprintf_ptr(begin, capacity, format, value);
-    if (result < 0) {
-      // The buffer will grow exponentially.
-      buf.try_reserve(buf.capacity() + 1);
-      continue;
-    }
-    auto size = to_unsigned(result);
-    // Size equal to capacity means that the last character was truncated.
-    if (size >= capacity) {
-      buf.try_reserve(size + offset + 1);  // Add 1 for the terminating '\0'.
-      continue;
-    }
-    auto is_digit = [](char c) { return c >= '0' && c <= '9'; };
-    if (specs.format == float_format::fixed) {
-      if (precision == 0) {
-        buf.try_resize(size);
-        return 0;
-      }
-      // Find and remove the decimal point.
-      auto end = begin + size, p = end;
-      do {
-        --p;
-      } while (is_digit(*p));
-      int fraction_size = static_cast<int>(end - p - 1);
-      std::memmove(p, p + 1, to_unsigned(fraction_size));
-      buf.try_resize(size - 1);
-      return -fraction_size;
-    }
-    if (specs.format == float_format::hex) {
-      buf.try_resize(size + offset);
-      return 0;
-    }
-    // Find and parse the exponent.
-    auto end = begin + size, exp_pos = end;
-    do {
-      --exp_pos;
-    } while (*exp_pos != 'e');
-    char sign = exp_pos[1];
-    FMT_ASSERT(sign == '+' || sign == '-', "");
-    int exp = 0;
-    auto p = exp_pos + 2;  // Skip 'e' and sign.
-    do {
-      FMT_ASSERT(is_digit(*p), "");
-      exp = exp * 10 + (*p++ - '0');
-    } while (p != end);
-    if (sign == '-') exp = -exp;
-    int fraction_size = 0;
-    if (exp_pos != begin + 1) {
-      // Remove trailing zeros.
-      auto fraction_end = exp_pos - 1;
-      while (*fraction_end == '0') --fraction_end;
-      // Move the fractional part left to get rid of the decimal point.
-      fraction_size = static_cast<int>(fraction_end - begin - 1);
-      std::memmove(begin + 1, begin + 2, to_unsigned(fraction_size));
-    }
-    buf.try_resize(to_unsigned(fraction_size) + offset + 1);
-    return exp - fraction_size;
-  }
-}
 }  // namespace detail
 
 template <> struct formatter<detail::bigint> {
-  FMT_CONSTEXPR format_parse_context::iterator parse(
-      format_parse_context& ctx) {
+  FMT_CONSTEXPR auto parse(format_parse_context& ctx)
+      -> format_parse_context::iterator {
     return ctx.begin();
   }
 
-  format_context::iterator format(const detail::bigint& n,
-                                  format_context& ctx) {
+  template <typename FormatContext>
+  auto format(const detail::bigint& n, FormatContext& ctx) const ->
+      typename FormatContext::iterator {
     auto out = ctx.out();
     bool first = true;
     for (auto i = n.bigits_.size(); i > 0; --i) {
@@ -2580,7 +1450,7 @@ FMT_FUNC detail::utf8_to_utf16::utf8_to_utf16(string_view s) {
 }
 
 FMT_FUNC void format_system_error(detail::buffer<char>& out, int error_code,
-                                  const char* message) FMT_NOEXCEPT {
+                                  const char* message) noexcept {
   FMT_TRY {
     auto ec = std::error_code(error_code, std::generic_category());
     write(std::back_inserter(out), std::system_error(ec, message).what());
@@ -2591,16 +1461,10 @@ FMT_FUNC void format_system_error(detail::buffer<char>& out, int error_code,
 }
 
 FMT_FUNC void report_system_error(int error_code,
-                                  const char* message) FMT_NOEXCEPT {
+                                  const char* message) noexcept {
   report_error(format_system_error, error_code, message);
 }
 
-// DEPRECATED!
-// This function is defined here and not inline for ABI compatiblity.
-FMT_FUNC void detail::error_handler::on_error(const char* message) {
-  throw_format_error(message);
-}
-
 FMT_FUNC std::string vformat(string_view fmt, format_args args) {
   // Don't optimize the "{}" case to keep the binary size small and because it
   // can be better optimized in fmt::format anyway.
@@ -2609,17 +1473,13 @@ FMT_FUNC std::string vformat(string_view fmt, format_args args) {
   return to_string(buffer);
 }
 
-#ifdef _WIN32
 namespace detail {
+#ifdef _WIN32
 using dword = conditional_t<sizeof(long) == 4, unsigned long, unsigned>;
 extern "C" __declspec(dllimport) int __stdcall WriteConsoleW(  //
     void*, const void*, dword, dword*, void*);
-}  // namespace detail
-#endif
 
-namespace detail {
-FMT_FUNC void print(std::FILE* f, string_view text) {
-#ifdef _WIN32
+FMT_FUNC bool write_console(std::FILE* f, string_view text) {
   auto fd = _fileno(f);
   if (_isatty(fd)) {
     detail::utf8_to_utf16 u16(string_view(text.data(), text.size()));
@@ -2627,11 +1487,20 @@ FMT_FUNC void print(std::FILE* f, string_view text) {
     if (detail::WriteConsoleW(reinterpret_cast<void*>(_get_osfhandle(fd)),
                               u16.c_str(), static_cast<uint32_t>(u16.size()),
                               &written, nullptr)) {
-      return;
+      return true;
     }
-    // Fallback to fwrite on failure. It can happen if the output has been
-    // redirected to NUL.
   }
+  // We return false if the file descriptor was not TTY, or it was but
+  // SetConsoleW failed which can happen if the output has been redirected to
+  // NUL. In both cases when we return false, we should attempt to do regular
+  // write via fwrite or std::ostream::write.
+  return false;
+}
+#endif
+
+FMT_FUNC void print(std::FILE* f, string_view text) {
+#ifdef _WIN32
+  if (write_console(f, text)) return;
 #endif
   detail::fwrite_fully(text.data(), 1, text.size(), f);
 }
@@ -2658,6 +1527,197 @@ FMT_FUNC void vprint(string_view format_str, format_args args) {
   vprint(stdout, format_str, args);
 }
 
+namespace detail {
+
+struct singleton {
+  unsigned char upper;
+  unsigned char lower_count;
+};
+
+inline auto is_printable(uint16_t x, const singleton* singletons,
+                         size_t singletons_size,
+                         const unsigned char* singleton_lowers,
+                         const unsigned char* normal, size_t normal_size)
+    -> bool {
+  auto upper = x >> 8;
+  auto lower_start = 0;
+  for (size_t i = 0; i < singletons_size; ++i) {
+    auto s = singletons[i];
+    auto lower_end = lower_start + s.lower_count;
+    if (upper < s.upper) break;
+    if (upper == s.upper) {
+      for (auto j = lower_start; j < lower_end; ++j) {
+        if (singleton_lowers[j] == (x & 0xff)) return false;
+      }
+    }
+    lower_start = lower_end;
+  }
+
+  auto xsigned = static_cast<int>(x);
+  auto current = true;
+  for (size_t i = 0; i < normal_size; ++i) {
+    auto v = static_cast<int>(normal[i]);
+    auto len = (v & 0x80) != 0 ? (v & 0x7f) << 8 | normal[++i] : v;
+    xsigned -= len;
+    if (xsigned < 0) break;
+    current = !current;
+  }
+  return current;
+}
+
+// This code is generated by support/printable.py.
+FMT_FUNC auto is_printable(uint32_t cp) -> bool {
+  static constexpr singleton singletons0[] = {
+      {0x00, 1},  {0x03, 5},  {0x05, 6},  {0x06, 3},  {0x07, 6},  {0x08, 8},
+      {0x09, 17}, {0x0a, 28}, {0x0b, 25}, {0x0c, 20}, {0x0d, 16}, {0x0e, 13},
+      {0x0f, 4},  {0x10, 3},  {0x12, 18}, {0x13, 9},  {0x16, 1},  {0x17, 5},
+      {0x18, 2},  {0x19, 3},  {0x1a, 7},  {0x1c, 2},  {0x1d, 1},  {0x1f, 22},
+      {0x20, 3},  {0x2b, 3},  {0x2c, 2},  {0x2d, 11}, {0x2e, 1},  {0x30, 3},
+      {0x31, 2},  {0x32, 1},  {0xa7, 2},  {0xa9, 2},  {0xaa, 4},  {0xab, 8},
+      {0xfa, 2},  {0xfb, 5},  {0xfd, 4},  {0xfe, 3},  {0xff, 9},
+  };
+  static constexpr unsigned char singletons0_lower[] = {
+      0xad, 0x78, 0x79, 0x8b, 0x8d, 0xa2, 0x30, 0x57, 0x58, 0x8b, 0x8c, 0x90,
+      0x1c, 0x1d, 0xdd, 0x0e, 0x0f, 0x4b, 0x4c, 0xfb, 0xfc, 0x2e, 0x2f, 0x3f,
+      0x5c, 0x5d, 0x5f, 0xb5, 0xe2, 0x84, 0x8d, 0x8e, 0x91, 0x92, 0xa9, 0xb1,
+      0xba, 0xbb, 0xc5, 0xc6, 0xc9, 0xca, 0xde, 0xe4, 0xe5, 0xff, 0x00, 0x04,
+      0x11, 0x12, 0x29, 0x31, 0x34, 0x37, 0x3a, 0x3b, 0x3d, 0x49, 0x4a, 0x5d,
+      0x84, 0x8e, 0x92, 0xa9, 0xb1, 0xb4, 0xba, 0xbb, 0xc6, 0xca, 0xce, 0xcf,
+      0xe4, 0xe5, 0x00, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
+      0x3b, 0x45, 0x46, 0x49, 0x4a, 0x5e, 0x64, 0x65, 0x84, 0x91, 0x9b, 0x9d,
+      0xc9, 0xce, 0xcf, 0x0d, 0x11, 0x29, 0x45, 0x49, 0x57, 0x64, 0x65, 0x8d,
+      0x91, 0xa9, 0xb4, 0xba, 0xbb, 0xc5, 0xc9, 0xdf, 0xe4, 0xe5, 0xf0, 0x0d,
+      0x11, 0x45, 0x49, 0x64, 0x65, 0x80, 0x84, 0xb2, 0xbc, 0xbe, 0xbf, 0xd5,
+      0xd7, 0xf0, 0xf1, 0x83, 0x85, 0x8b, 0xa4, 0xa6, 0xbe, 0xbf, 0xc5, 0xc7,
+      0xce, 0xcf, 0xda, 0xdb, 0x48, 0x98, 0xbd, 0xcd, 0xc6, 0xce, 0xcf, 0x49,
+      0x4e, 0x4f, 0x57, 0x59, 0x5e, 0x5f, 0x89, 0x8e, 0x8f, 0xb1, 0xb6, 0xb7,
+      0xbf, 0xc1, 0xc6, 0xc7, 0xd7, 0x11, 0x16, 0x17, 0x5b, 0x5c, 0xf6, 0xf7,
+      0xfe, 0xff, 0x80, 0x0d, 0x6d, 0x71, 0xde, 0xdf, 0x0e, 0x0f, 0x1f, 0x6e,
+      0x6f, 0x1c, 0x1d, 0x5f, 0x7d, 0x7e, 0xae, 0xaf, 0xbb, 0xbc, 0xfa, 0x16,
+      0x17, 0x1e, 0x1f, 0x46, 0x47, 0x4e, 0x4f, 0x58, 0x5a, 0x5c, 0x5e, 0x7e,
+      0x7f, 0xb5, 0xc5, 0xd4, 0xd5, 0xdc, 0xf0, 0xf1, 0xf5, 0x72, 0x73, 0x8f,
+      0x74, 0x75, 0x96, 0x2f, 0x5f, 0x26, 0x2e, 0x2f, 0xa7, 0xaf, 0xb7, 0xbf,
+      0xc7, 0xcf, 0xd7, 0xdf, 0x9a, 0x40, 0x97, 0x98, 0x30, 0x8f, 0x1f, 0xc0,
+      0xc1, 0xce, 0xff, 0x4e, 0x4f, 0x5a, 0x5b, 0x07, 0x08, 0x0f, 0x10, 0x27,
+      0x2f, 0xee, 0xef, 0x6e, 0x6f, 0x37, 0x3d, 0x3f, 0x42, 0x45, 0x90, 0x91,
+      0xfe, 0xff, 0x53, 0x67, 0x75, 0xc8, 0xc9, 0xd0, 0xd1, 0xd8, 0xd9, 0xe7,
+      0xfe, 0xff,
+  };
+  static constexpr singleton singletons1[] = {
+      {0x00, 6},  {0x01, 1}, {0x03, 1},  {0x04, 2}, {0x08, 8},  {0x09, 2},
+      {0x0a, 5},  {0x0b, 2}, {0x0e, 4},  {0x10, 1}, {0x11, 2},  {0x12, 5},
+      {0x13, 17}, {0x14, 1}, {0x15, 2},  {0x17, 2}, {0x19, 13}, {0x1c, 5},
+      {0x1d, 8},  {0x24, 1}, {0x6a, 3},  {0x6b, 2}, {0xbc, 2},  {0xd1, 2},
+      {0xd4, 12}, {0xd5, 9}, {0xd6, 2},  {0xd7, 2}, {0xda, 1},  {0xe0, 5},
+      {0xe1, 2},  {0xe8, 2}, {0xee, 32}, {0xf0, 4}, {0xf8, 2},  {0xf9, 2},
+      {0xfa, 2},  {0xfb, 1},
+  };
+  static constexpr unsigned char singletons1_lower[] = {
+      0x0c, 0x27, 0x3b, 0x3e, 0x4e, 0x4f, 0x8f, 0x9e, 0x9e, 0x9f, 0x06, 0x07,
+      0x09, 0x36, 0x3d, 0x3e, 0x56, 0xf3, 0xd0, 0xd1, 0x04, 0x14, 0x18, 0x36,
+      0x37, 0x56, 0x57, 0x7f, 0xaa, 0xae, 0xaf, 0xbd, 0x35, 0xe0, 0x12, 0x87,
+      0x89, 0x8e, 0x9e, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
+      0x45, 0x46, 0x49, 0x4a, 0x4e, 0x4f, 0x64, 0x65, 0x5c, 0xb6, 0xb7, 0x1b,
+      0x1c, 0x07, 0x08, 0x0a, 0x0b, 0x14, 0x17, 0x36, 0x39, 0x3a, 0xa8, 0xa9,
+      0xd8, 0xd9, 0x09, 0x37, 0x90, 0x91, 0xa8, 0x07, 0x0a, 0x3b, 0x3e, 0x66,
+      0x69, 0x8f, 0x92, 0x6f, 0x5f, 0xee, 0xef, 0x5a, 0x62, 0x9a, 0x9b, 0x27,
+      0x28, 0x55, 0x9d, 0xa0, 0xa1, 0xa3, 0xa4, 0xa7, 0xa8, 0xad, 0xba, 0xbc,
+      0xc4, 0x06, 0x0b, 0x0c, 0x15, 0x1d, 0x3a, 0x3f, 0x45, 0x51, 0xa6, 0xa7,
+      0xcc, 0xcd, 0xa0, 0x07, 0x19, 0x1a, 0x22, 0x25, 0x3e, 0x3f, 0xc5, 0xc6,
+      0x04, 0x20, 0x23, 0x25, 0x26, 0x28, 0x33, 0x38, 0x3a, 0x48, 0x4a, 0x4c,
+      0x50, 0x53, 0x55, 0x56, 0x58, 0x5a, 0x5c, 0x5e, 0x60, 0x63, 0x65, 0x66,
+      0x6b, 0x73, 0x78, 0x7d, 0x7f, 0x8a, 0xa4, 0xaa, 0xaf, 0xb0, 0xc0, 0xd0,
+      0xae, 0xaf, 0x79, 0xcc, 0x6e, 0x6f, 0x93,
+  };
+  static constexpr unsigned char normal0[] = {
+      0x00, 0x20, 0x5f, 0x22, 0x82, 0xdf, 0x04, 0x82, 0x44, 0x08, 0x1b, 0x04,
+      0x06, 0x11, 0x81, 0xac, 0x0e, 0x80, 0xab, 0x35, 0x28, 0x0b, 0x80, 0xe0,
+      0x03, 0x19, 0x08, 0x01, 0x04, 0x2f, 0x04, 0x34, 0x04, 0x07, 0x03, 0x01,
+      0x07, 0x06, 0x07, 0x11, 0x0a, 0x50, 0x0f, 0x12, 0x07, 0x55, 0x07, 0x03,
+      0x04, 0x1c, 0x0a, 0x09, 0x03, 0x08, 0x03, 0x07, 0x03, 0x02, 0x03, 0x03,
+      0x03, 0x0c, 0x04, 0x05, 0x03, 0x0b, 0x06, 0x01, 0x0e, 0x15, 0x05, 0x3a,
+      0x03, 0x11, 0x07, 0x06, 0x05, 0x10, 0x07, 0x57, 0x07, 0x02, 0x07, 0x15,
+      0x0d, 0x50, 0x04, 0x43, 0x03, 0x2d, 0x03, 0x01, 0x04, 0x11, 0x06, 0x0f,
+      0x0c, 0x3a, 0x04, 0x1d, 0x25, 0x5f, 0x20, 0x6d, 0x04, 0x6a, 0x25, 0x80,
+      0xc8, 0x05, 0x82, 0xb0, 0x03, 0x1a, 0x06, 0x82, 0xfd, 0x03, 0x59, 0x07,
+      0x15, 0x0b, 0x17, 0x09, 0x14, 0x0c, 0x14, 0x0c, 0x6a, 0x06, 0x0a, 0x06,
+      0x1a, 0x06, 0x59, 0x07, 0x2b, 0x05, 0x46, 0x0a, 0x2c, 0x04, 0x0c, 0x04,
+      0x01, 0x03, 0x31, 0x0b, 0x2c, 0x04, 0x1a, 0x06, 0x0b, 0x03, 0x80, 0xac,
+      0x06, 0x0a, 0x06, 0x21, 0x3f, 0x4c, 0x04, 0x2d, 0x03, 0x74, 0x08, 0x3c,
+      0x03, 0x0f, 0x03, 0x3c, 0x07, 0x38, 0x08, 0x2b, 0x05, 0x82, 0xff, 0x11,
+      0x18, 0x08, 0x2f, 0x11, 0x2d, 0x03, 0x20, 0x10, 0x21, 0x0f, 0x80, 0x8c,
+      0x04, 0x82, 0x97, 0x19, 0x0b, 0x15, 0x88, 0x94, 0x05, 0x2f, 0x05, 0x3b,
+      0x07, 0x02, 0x0e, 0x18, 0x09, 0x80, 0xb3, 0x2d, 0x74, 0x0c, 0x80, 0xd6,
+      0x1a, 0x0c, 0x05, 0x80, 0xff, 0x05, 0x80, 0xdf, 0x0c, 0xee, 0x0d, 0x03,
+      0x84, 0x8d, 0x03, 0x37, 0x09, 0x81, 0x5c, 0x14, 0x80, 0xb8, 0x08, 0x80,
+      0xcb, 0x2a, 0x38, 0x03, 0x0a, 0x06, 0x38, 0x08, 0x46, 0x08, 0x0c, 0x06,
+      0x74, 0x0b, 0x1e, 0x03, 0x5a, 0x04, 0x59, 0x09, 0x80, 0x83, 0x18, 0x1c,
+      0x0a, 0x16, 0x09, 0x4c, 0x04, 0x80, 0x8a, 0x06, 0xab, 0xa4, 0x0c, 0x17,
+      0x04, 0x31, 0xa1, 0x04, 0x81, 0xda, 0x26, 0x07, 0x0c, 0x05, 0x05, 0x80,
+      0xa5, 0x11, 0x81, 0x6d, 0x10, 0x78, 0x28, 0x2a, 0x06, 0x4c, 0x04, 0x80,
+      0x8d, 0x04, 0x80, 0xbe, 0x03, 0x1b, 0x03, 0x0f, 0x0d,
+  };
+  static constexpr unsigned char normal1[] = {
+      0x5e, 0x22, 0x7b, 0x05, 0x03, 0x04, 0x2d, 0x03, 0x66, 0x03, 0x01, 0x2f,
+      0x2e, 0x80, 0x82, 0x1d, 0x03, 0x31, 0x0f, 0x1c, 0x04, 0x24, 0x09, 0x1e,
+      0x05, 0x2b, 0x05, 0x44, 0x04, 0x0e, 0x2a, 0x80, 0xaa, 0x06, 0x24, 0x04,
+      0x24, 0x04, 0x28, 0x08, 0x34, 0x0b, 0x01, 0x80, 0x90, 0x81, 0x37, 0x09,
+      0x16, 0x0a, 0x08, 0x80, 0x98, 0x39, 0x03, 0x63, 0x08, 0x09, 0x30, 0x16,
+      0x05, 0x21, 0x03, 0x1b, 0x05, 0x01, 0x40, 0x38, 0x04, 0x4b, 0x05, 0x2f,
+      0x04, 0x0a, 0x07, 0x09, 0x07, 0x40, 0x20, 0x27, 0x04, 0x0c, 0x09, 0x36,
+      0x03, 0x3a, 0x05, 0x1a, 0x07, 0x04, 0x0c, 0x07, 0x50, 0x49, 0x37, 0x33,
+      0x0d, 0x33, 0x07, 0x2e, 0x08, 0x0a, 0x81, 0x26, 0x52, 0x4e, 0x28, 0x08,
+      0x2a, 0x56, 0x1c, 0x14, 0x17, 0x09, 0x4e, 0x04, 0x1e, 0x0f, 0x43, 0x0e,
+      0x19, 0x07, 0x0a, 0x06, 0x48, 0x08, 0x27, 0x09, 0x75, 0x0b, 0x3f, 0x41,
+      0x2a, 0x06, 0x3b, 0x05, 0x0a, 0x06, 0x51, 0x06, 0x01, 0x05, 0x10, 0x03,
+      0x05, 0x80, 0x8b, 0x62, 0x1e, 0x48, 0x08, 0x0a, 0x80, 0xa6, 0x5e, 0x22,
+      0x45, 0x0b, 0x0a, 0x06, 0x0d, 0x13, 0x39, 0x07, 0x0a, 0x36, 0x2c, 0x04,
+      0x10, 0x80, 0xc0, 0x3c, 0x64, 0x53, 0x0c, 0x48, 0x09, 0x0a, 0x46, 0x45,
+      0x1b, 0x48, 0x08, 0x53, 0x1d, 0x39, 0x81, 0x07, 0x46, 0x0a, 0x1d, 0x03,
+      0x47, 0x49, 0x37, 0x03, 0x0e, 0x08, 0x0a, 0x06, 0x39, 0x07, 0x0a, 0x81,
+      0x36, 0x19, 0x80, 0xb7, 0x01, 0x0f, 0x32, 0x0d, 0x83, 0x9b, 0x66, 0x75,
+      0x0b, 0x80, 0xc4, 0x8a, 0xbc, 0x84, 0x2f, 0x8f, 0xd1, 0x82, 0x47, 0xa1,
+      0xb9, 0x82, 0x39, 0x07, 0x2a, 0x04, 0x02, 0x60, 0x26, 0x0a, 0x46, 0x0a,
+      0x28, 0x05, 0x13, 0x82, 0xb0, 0x5b, 0x65, 0x4b, 0x04, 0x39, 0x07, 0x11,
+      0x40, 0x05, 0x0b, 0x02, 0x0e, 0x97, 0xf8, 0x08, 0x84, 0xd6, 0x2a, 0x09,
+      0xa2, 0xf7, 0x81, 0x1f, 0x31, 0x03, 0x11, 0x04, 0x08, 0x81, 0x8c, 0x89,
+      0x04, 0x6b, 0x05, 0x0d, 0x03, 0x09, 0x07, 0x10, 0x93, 0x60, 0x80, 0xf6,
+      0x0a, 0x73, 0x08, 0x6e, 0x17, 0x46, 0x80, 0x9a, 0x14, 0x0c, 0x57, 0x09,
+      0x19, 0x80, 0x87, 0x81, 0x47, 0x03, 0x85, 0x42, 0x0f, 0x15, 0x85, 0x50,
+      0x2b, 0x80, 0xd5, 0x2d, 0x03, 0x1a, 0x04, 0x02, 0x81, 0x70, 0x3a, 0x05,
+      0x01, 0x85, 0x00, 0x80, 0xd7, 0x29, 0x4c, 0x04, 0x0a, 0x04, 0x02, 0x83,
+      0x11, 0x44, 0x4c, 0x3d, 0x80, 0xc2, 0x3c, 0x06, 0x01, 0x04, 0x55, 0x05,
+      0x1b, 0x34, 0x02, 0x81, 0x0e, 0x2c, 0x04, 0x64, 0x0c, 0x56, 0x0a, 0x80,
+      0xae, 0x38, 0x1d, 0x0d, 0x2c, 0x04, 0x09, 0x07, 0x02, 0x0e, 0x06, 0x80,
+      0x9a, 0x83, 0xd8, 0x08, 0x0d, 0x03, 0x0d, 0x03, 0x74, 0x0c, 0x59, 0x07,
+      0x0c, 0x14, 0x0c, 0x04, 0x38, 0x08, 0x0a, 0x06, 0x28, 0x08, 0x22, 0x4e,
+      0x81, 0x54, 0x0c, 0x15, 0x03, 0x03, 0x05, 0x07, 0x09, 0x19, 0x07, 0x07,
+      0x09, 0x03, 0x0d, 0x07, 0x29, 0x80, 0xcb, 0x25, 0x0a, 0x84, 0x06,
+  };
+  auto lower = static_cast<uint16_t>(cp);
+  if (cp < 0x10000) {
+    return is_printable(lower, singletons0,
+                        sizeof(singletons0) / sizeof(*singletons0),
+                        singletons0_lower, normal0, sizeof(normal0));
+  }
+  if (cp < 0x20000) {
+    return is_printable(lower, singletons1,
+                        sizeof(singletons1) / sizeof(*singletons1),
+                        singletons1_lower, normal1, sizeof(normal1));
+  }
+  if (0x2a6de <= cp && cp < 0x2a700) return false;
+  if (0x2b735 <= cp && cp < 0x2b740) return false;
+  if (0x2b81e <= cp && cp < 0x2b820) return false;
+  if (0x2cea2 <= cp && cp < 0x2ceb0) return false;
+  if (0x2ebe1 <= cp && cp < 0x2f800) return false;
+  if (0x2fa1e <= cp && cp < 0x30000) return false;
+  if (0x3134b <= cp && cp < 0xe0100) return false;
+  if (0xe01f0 <= cp && cp < 0x110000) return false;
+  return cp < 0x110000;
+}
+
+}  // namespace detail
+
 FMT_END_NAMESPACE
 
 #endif  // FMT_FORMAT_INL_H_
diff --git a/src/fmt/format.h b/src/fmt/format.h
index ee69651ca5..49b7fb6d3f 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -1,33 +1,33 @@
 /*
- Formatting library for C++
+  Formatting library for C++
 
- Copyright (c) 2012 - present, Victor Zverovich
+  Copyright (c) 2012 - present, Victor Zverovich
 
- Permission is hereby granted, free of charge, to any person obtaining
- a copy of this software and associated documentation files (the
- "Software"), to deal in the Software without restriction, including
- without limitation the rights to use, copy, modify, merge, publish,
- distribute, sublicense, and/or sell copies of the Software, and to
- permit persons to whom the Software is furnished to do so, subject to
- the following conditions:
+  Permission is hereby granted, free of charge, to any person obtaining
+  a copy of this software and associated documentation files (the
+  "Software"), to deal in the Software without restriction, including
+  without limitation the rights to use, copy, modify, merge, publish,
+  distribute, sublicense, and/or sell copies of the Software, and to
+  permit persons to whom the Software is furnished to do so, subject to
+  the following conditions:
 
- The above copyright notice and this permission notice shall be
- included in all copies or substantial portions of the Software.
+  The above copyright notice and this permission notice shall be
+  included in all copies or substantial portions of the Software.
 
- THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
- EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
- MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
- NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE
- LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
- OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
- WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+  THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
+  EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
+  MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
+  NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE
+  LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
+  OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
+  WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
 
- --- Optional exception to the license ---
+  --- Optional exception to the license ---
 
- As an exception, if, as a result of your compiling your source code, portions
- of this Software are embedded into a machine-executable object form of such
- source code, you may redistribute such embedded portions in such object form
- without including the above copyright and permission notices.
+  As an exception, if, as a result of your compiling your source code, portions
+  of this Software are embedded into a machine-executable object form of such
+  source code, you may redistribute such embedded portions in such object form
+  without including the above copyright and permission notices.
  */
 
 #ifndef FMT_FORMAT_H_
@@ -35,11 +35,11 @@
 
 #include <cmath>         // std::signbit
 #include <cstdint>       // uint32_t
+#include <cstring>       // std::memcpy
 #include <limits>        // std::numeric_limits
 #include <memory>        // std::uninitialized_copy
 #include <stdexcept>     // std::runtime_error
 #include <system_error>  // std::system_error
-#include <utility>       // std::swap
 
 #ifdef __cpp_lib_bit_cast
 #  include <bit>  // std::bitcast
@@ -71,7 +71,7 @@
 #  define FMT_NOINLINE
 #endif
 
-#if FMT_MSC_VER
+#if FMT_MSC_VERSION
 #  define FMT_MSC_DEFAULT = default
 #else
 #  define FMT_MSC_DEFAULT
@@ -79,7 +79,7 @@
 
 #ifndef FMT_THROW
 #  if FMT_EXCEPTIONS
-#    if FMT_MSC_VER || FMT_NVCC
+#    if FMT_MSC_VERSION || defined(__NVCC__)
 FMT_BEGIN_NAMESPACE
 namespace detail {
 template <typename Exception> inline void do_throw(const Exception& x) {
@@ -118,17 +118,10 @@ FMT_END_NAMESPACE
 #  endif
 #endif
 
-// Workaround broken [[deprecated]] in the Intel, PGI and NVCC compilers.
-#if FMT_ICC_VERSION || defined(__PGI) || FMT_NVCC
-#  define FMT_DEPRECATED_ALIAS
-#else
-#  define FMT_DEPRECATED_ALIAS FMT_DEPRECATED
-#endif
-
 #ifndef FMT_USE_USER_DEFINED_LITERALS
 // EDG based compilers (Intel, NVIDIA, Elbrus, etc), GCC and MSVC support UDLs.
 #  if (FMT_HAS_FEATURE(cxx_user_literals) || FMT_GCC_VERSION >= 407 || \
-       FMT_MSC_VER >= 1900) &&                                         \
+       FMT_MSC_VERSION >= 1900) &&                                     \
       (!defined(__EDG_VERSION__) || __EDG_VERSION__ >= /* UDL feature */ 480)
 #    define FMT_USE_USER_DEFINED_LITERALS 1
 #  else
@@ -146,7 +139,7 @@ FMT_END_NAMESPACE
 
 // __builtin_clz is broken in clang with Microsoft CodeGen:
 // https://github.com/fmtlib/fmt/issues/519.
-#if !FMT_MSC_VER
+#if !FMT_MSC_VERSION
 #  if FMT_HAS_BUILTIN(__builtin_clz) || FMT_GCC_VERSION || FMT_ICC_VERSION
 #    define FMT_BUILTIN_CLZ(n) __builtin_clz(n)
 #  endif
@@ -158,22 +151,25 @@ FMT_END_NAMESPACE
 // __builtin_ctz is broken in Intel Compiler Classic on Windows:
 // https://github.com/fmtlib/fmt/issues/2510.
 #ifndef __ICL
-#  if FMT_HAS_BUILTIN(__builtin_ctz) || FMT_GCC_VERSION || FMT_ICC_VERSION
+#  if FMT_HAS_BUILTIN(__builtin_ctz) || FMT_GCC_VERSION || FMT_ICC_VERSION || \
+      defined(__NVCOMPILER)
 #    define FMT_BUILTIN_CTZ(n) __builtin_ctz(n)
 #  endif
-#  if FMT_HAS_BUILTIN(__builtin_ctzll) || FMT_GCC_VERSION || FMT_ICC_VERSION
+#  if FMT_HAS_BUILTIN(__builtin_ctzll) || FMT_GCC_VERSION || \
+      FMT_ICC_VERSION || defined(__NVCOMPILER)
 #    define FMT_BUILTIN_CTZLL(n) __builtin_ctzll(n)
 #  endif
 #endif
 
-#if FMT_MSC_VER
+#if FMT_MSC_VERSION
 #  include <intrin.h>  // _BitScanReverse[64], _BitScanForward[64], _umul128
 #endif
 
 // Some compilers masquerade as both MSVC and GCC-likes or otherwise support
 // __builtin_clz and __builtin_clzll, so only define FMT_BUILTIN_CLZ using the
 // MSVC intrinsics if the clz and clzll builtins are not available.
-#if FMT_MSC_VER && !defined(FMT_BUILTIN_CLZLL) && !defined(FMT_BUILTIN_CTZLL)
+#if FMT_MSC_VERSION && !defined(FMT_BUILTIN_CLZLL) && \
+    !defined(FMT_BUILTIN_CTZLL)
 FMT_BEGIN_NAMESPACE
 namespace detail {
 // Avoid Clang with Microsoft CodeGen's -Wunknown-pragmas warning.
@@ -243,15 +239,28 @@ inline auto ctzll(uint64_t x) -> int {
 FMT_END_NAMESPACE
 #endif
 
-#ifdef FMT_HEADER_ONLY
-#  define FMT_HEADER_ONLY_CONSTEXPR20 FMT_CONSTEXPR20
-#else
-#  define FMT_HEADER_ONLY_CONSTEXPR20
-#endif
-
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
+FMT_CONSTEXPR inline void abort_fuzzing_if(bool condition) {
+  ignore_unused(condition);
+#ifdef FMT_FUZZ
+  if (condition) throw std::runtime_error("fuzzing limit reached");
+#endif
+}
+
+template <typename CharT, CharT... C> struct string_literal {
+  static constexpr CharT value[sizeof...(C)] = {C...};
+  constexpr operator basic_string_view<CharT>() const {
+    return {value, sizeof...(C)};
+  }
+};
+
+#if FMT_CPLUSPLUS < 201703L
+template <typename CharT, CharT... C>
+constexpr CharT string_literal<CharT, C...>::value[sizeof...(C)];
+#endif
+
 template <typename Streambuf> class formatbuf : public Streambuf {
  private:
   using char_type = typename Streambuf::char_type;
@@ -284,14 +293,14 @@ template <typename Streambuf> class formatbuf : public Streambuf {
 };
 
 // Implementation of std::bit_cast for pre-C++20.
-template <typename To, typename From>
+template <typename To, typename From, FMT_ENABLE_IF(sizeof(To) == sizeof(From))>
 FMT_CONSTEXPR20 auto bit_cast(const From& from) -> To {
-  static_assert(sizeof(To) == sizeof(From), "size mismatch");
 #ifdef __cpp_lib_bit_cast
   if (is_constant_evaluated()) return std::bit_cast<To>(from);
 #endif
   auto to = To();
-  std::memcpy(&to, &from, sizeof(to));
+  // The cast suppresses a bogus -Wclass-memaccess on GCC.
+  std::memcpy(static_cast<void*>(&to), &from, sizeof(to));
   return to;
 }
 
@@ -310,29 +319,117 @@ inline auto is_big_endian() -> bool {
 #endif
 }
 
-// A fallback implementation of uintptr_t for systems that lack it.
-struct fallback_uintptr {
-  unsigned char value[sizeof(void*)];
+class uint128_fallback {
+ private:
+  uint64_t lo_, hi_;
 
-  fallback_uintptr() = default;
-  explicit fallback_uintptr(const void* p) {
-    *this = bit_cast<fallback_uintptr>(p);
-    if (const_check(is_big_endian())) {
-      for (size_t i = 0, j = sizeof(void*) - 1; i < j; ++i, --j)
-        std::swap(value[i], value[j]);
+  friend uint128_fallback umul128(uint64_t x, uint64_t y) noexcept;
+
+ public:
+  constexpr uint128_fallback(uint64_t hi, uint64_t lo) : lo_(lo), hi_(hi) {}
+  constexpr uint128_fallback(uint64_t value = 0) : lo_(value), hi_(0) {}
+
+  constexpr uint64_t high() const noexcept { return hi_; }
+  constexpr uint64_t low() const noexcept { return lo_; }
+
+  template <typename T, FMT_ENABLE_IF(std::is_integral<T>::value)>
+  constexpr explicit operator T() const {
+    return static_cast<T>(lo_);
+  }
+
+  friend constexpr auto operator==(const uint128_fallback& lhs,
+                                   const uint128_fallback& rhs) -> bool {
+    return lhs.hi_ == rhs.hi_ && lhs.lo_ == rhs.lo_;
+  }
+  friend constexpr auto operator!=(const uint128_fallback& lhs,
+                                   const uint128_fallback& rhs) -> bool {
+    return !(lhs == rhs);
+  }
+  friend constexpr auto operator>(const uint128_fallback& lhs,
+                                  const uint128_fallback& rhs) -> bool {
+    return lhs.hi_ != rhs.hi_ ? lhs.hi_ > rhs.hi_ : lhs.lo_ > rhs.lo_;
+  }
+  friend constexpr auto operator|(const uint128_fallback& lhs,
+                                  const uint128_fallback& rhs)
+      -> uint128_fallback {
+    return {lhs.hi_ | rhs.hi_, lhs.lo_ | rhs.lo_};
+  }
+  friend constexpr auto operator&(const uint128_fallback& lhs,
+                                  const uint128_fallback& rhs)
+      -> uint128_fallback {
+    return {lhs.hi_ & rhs.hi_, lhs.lo_ & rhs.lo_};
+  }
+  friend auto operator+(const uint128_fallback& lhs,
+                        const uint128_fallback& rhs) -> uint128_fallback {
+    auto result = uint128_fallback(lhs);
+    result += rhs;
+    return result;
+  }
+  friend auto operator*(const uint128_fallback& lhs, uint32_t rhs)
+      -> uint128_fallback {
+    FMT_ASSERT(lhs.hi_ == 0, "");
+    uint64_t hi = (lhs.lo_ >> 32) * rhs;
+    uint64_t lo = (lhs.lo_ & ~uint32_t()) * rhs;
+    uint64_t new_lo = (hi << 32) + lo;
+    return {(hi >> 32) + (new_lo < lo ? 1 : 0), new_lo};
+  }
+  friend auto operator-(const uint128_fallback& lhs, uint64_t rhs)
+      -> uint128_fallback {
+    return {lhs.hi_ - (lhs.lo_ < rhs ? 1 : 0), lhs.lo_ - rhs};
+  }
+  FMT_CONSTEXPR auto operator>>(int shift) const -> uint128_fallback {
+    if (shift == 64) return {0, hi_};
+    if (shift > 64) return uint128_fallback(0, hi_) >> (shift - 64);
+    return {hi_ >> shift, (hi_ << (64 - shift)) | (lo_ >> shift)};
+  }
+  FMT_CONSTEXPR auto operator<<(int shift) const -> uint128_fallback {
+    if (shift == 64) return {lo_, 0};
+    if (shift > 64) return uint128_fallback(lo_, 0) << (shift - 64);
+    return {hi_ << shift | (lo_ >> (64 - shift)), (lo_ << shift)};
+  }
+  FMT_CONSTEXPR auto operator>>=(int shift) -> uint128_fallback& {
+    return *this = *this >> shift;
+  }
+  FMT_CONSTEXPR void operator+=(uint128_fallback n) {
+    uint64_t new_lo = lo_ + n.lo_;
+    uint64_t new_hi = hi_ + n.hi_ + (new_lo < lo_ ? 1 : 0);
+    FMT_ASSERT(new_hi >= hi_, "");
+    lo_ = new_lo;
+    hi_ = new_hi;
+  }
+
+  FMT_CONSTEXPR20 uint128_fallback& operator+=(uint64_t n) noexcept {
+    if (is_constant_evaluated()) {
+      lo_ += n;
+      hi_ += (lo_ < n ? 1 : 0);
+      return *this;
     }
+#if FMT_HAS_BUILTIN(__builtin_addcll) && !defined(__ibmxl__)
+    unsigned long long carry;
+    lo_ = __builtin_addcll(lo_, n, 0, &carry);
+    hi_ += carry;
+#elif FMT_HAS_BUILTIN(__builtin_ia32_addcarryx_u64) && !defined(__ibmxl__)
+    unsigned long long result;
+    auto carry = __builtin_ia32_addcarryx_u64(0, lo_, n, &result);
+    lo_ = result;
+    hi_ += carry;
+#elif defined(_MSC_VER) && defined(_M_X64)
+    auto carry = _addcarry_u64(0, lo_, n, &lo_);
+    _addcarry_u64(carry, hi_, 0, &hi_);
+#else
+    lo_ += n;
+    hi_ += (lo_ < n ? 1 : 0);
+#endif
+    return *this;
   }
 };
+
+using uint128_t = conditional_t<FMT_USE_INT128, uint128_opt, uint128_fallback>;
+
 #ifdef UINTPTR_MAX
 using uintptr_t = ::uintptr_t;
-inline auto to_uintptr(const void* p) -> uintptr_t {
-  return bit_cast<uintptr_t>(p);
-}
 #else
-using uintptr_t = fallback_uintptr;
-inline auto to_uintptr(const void* p) -> fallback_uintptr {
-  return fallback_uintptr(p);
-}
+using uintptr_t = uint128_t;
 #endif
 
 // Returns the largest possible value for type T. Same as
@@ -344,16 +441,31 @@ template <typename T> constexpr auto num_bits() -> int {
   return std::numeric_limits<T>::digits;
 }
 // std::numeric_limits<T>::digits may return 0 for 128-bit ints.
-template <> constexpr auto num_bits<int128_t>() -> int { return 128; }
+template <> constexpr auto num_bits<int128_opt>() -> int { return 128; }
 template <> constexpr auto num_bits<uint128_t>() -> int { return 128; }
-template <> constexpr auto num_bits<fallback_uintptr>() -> int {
-  return static_cast<int>(sizeof(void*) *
-                          std::numeric_limits<unsigned char>::digits);
+
+// A heterogeneous bit_cast used for converting 96-bit long double to uint128_t
+// and 128-bit pointers to uint128_fallback.
+template <typename To, typename From, FMT_ENABLE_IF(sizeof(To) > sizeof(From))>
+inline auto bit_cast(const From& from) -> To {
+  constexpr auto size = static_cast<int>(sizeof(From) / sizeof(unsigned));
+  struct data_t {
+    unsigned value[static_cast<unsigned>(size)];
+  } data = bit_cast<data_t>(from);
+  auto result = To();
+  if (const_check(is_big_endian())) {
+    for (int i = 0; i < size; ++i)
+      result = (result << num_bits<unsigned>()) | data.value[i];
+  } else {
+    for (int i = size - 1; i >= 0; --i)
+      result = (result << num_bits<unsigned>()) | data.value[i];
+  }
+  return result;
 }
 
 FMT_INLINE void assume(bool condition) {
   (void)condition;
-#if FMT_HAS_BUILTIN(__builtin_assume)
+#if FMT_HAS_BUILTIN(__builtin_assume) && !FMT_ICC_VERSION
   __builtin_assume(condition);
 #endif
 }
@@ -495,19 +607,23 @@ FMT_CONSTEXPR inline auto utf8_decode(const char* s, uint32_t* c, int* e)
   constexpr const int shiftc[] = {0, 18, 12, 6, 0};
   constexpr const int shifte[] = {0, 6, 4, 2, 0};
 
-  int len = code_point_length(s);
-  const char* next = s + len;
+  int len = code_point_length_impl(*s);
+  // Compute the pointer to the next character early so that the next
+  // iteration can start working on the next character. Neither Clang
+  // nor GCC figure out this reordering on their own.
+  const char* next = s + len + !len;
+
+  using uchar = unsigned char;
 
   // Assume a four-byte character and load four bytes. Unused bits are
   // shifted out.
-  *c = uint32_t(s[0] & masks[len]) << 18;
-  *c |= uint32_t(s[1] & 0x3f) << 12;
-  *c |= uint32_t(s[2] & 0x3f) << 6;
-  *c |= uint32_t(s[3] & 0x3f) << 0;
+  *c = uint32_t(uchar(s[0]) & masks[len]) << 18;
+  *c |= uint32_t(uchar(s[1]) & 0x3f) << 12;
+  *c |= uint32_t(uchar(s[2]) & 0x3f) << 6;
+  *c |= uint32_t(uchar(s[3]) & 0x3f) << 0;
   *c >>= shiftc[len];
 
   // Accumulate the various error conditions.
-  using uchar = unsigned char;
   *e = (*c < mins[len]) << 6;       // non-canonical encoding
   *e |= ((*c >> 11) == 0x1b) << 7;  // surrogate half?
   *e |= (*c > 0x10FFFF) << 8;       // out of range?
@@ -531,8 +647,8 @@ FMT_CONSTEXPR void for_each_codepoint(string_view s, F f) {
     auto error = 0;
     auto end = utf8_decode(buf_ptr, &cp, &error);
     bool result = f(error ? invalid_code_point : cp,
-                    string_view(ptr, to_unsigned(end - buf_ptr)));
-    return result ? end : nullptr;
+                    string_view(ptr, error ? 1 : to_unsigned(end - buf_ptr)));
+    return result ? (error ? buf_ptr + 1 : end) : nullptr;
   };
   auto p = s.data();
   const size_t block_size = 4;  // utf8_decode always reads blocks of 4 chars.
@@ -595,8 +711,8 @@ FMT_CONSTEXPR inline size_t compute_width(string_view s) {
 }
 
 inline auto compute_width(basic_string_view<char8_type> s) -> size_t {
-  return compute_width(basic_string_view<char>(
-      reinterpret_cast<const char*>(s.data()), s.size()));
+  return compute_width(
+      string_view(reinterpret_cast<const char*>(s.data()), s.size()));
 }
 
 template <typename Char>
@@ -606,9 +722,8 @@ inline auto code_point_index(basic_string_view<Char> s, size_t n) -> size_t {
 }
 
 // Calculates the index of the nth code point in a UTF-8 string.
-inline auto code_point_index(basic_string_view<char8_type> s, size_t n)
-    -> size_t {
-  const char8_type* data = s.data();
+inline auto code_point_index(string_view s, size_t n) -> size_t {
+  const char* data = s.data();
   size_t num_code_points = 0;
   for (size_t i = 0, size = s.size(); i != size; ++i) {
     if ((data[i] & 0xc0) != 0x80 && ++num_code_points > n) return i;
@@ -616,11 +731,38 @@ inline auto code_point_index(basic_string_view<char8_type> s, size_t n)
   return s.size();
 }
 
+inline auto code_point_index(basic_string_view<char8_type> s, size_t n)
+    -> size_t {
+  return code_point_index(
+      string_view(reinterpret_cast<const char*>(s.data()), s.size()), n);
+}
+
+#ifndef FMT_USE_FLOAT128
+#  ifdef __SIZEOF_FLOAT128__
+#    define FMT_USE_FLOAT128 1
+#  else
+#    define FMT_USE_FLOAT128 0
+#  endif
+#endif
+#if FMT_USE_FLOAT128
+using float128 = __float128;
+#else
+using float128 = void;
+#endif
+template <typename T> using is_float128 = std::is_same<T, float128>;
+
+template <typename T>
+using is_floating_point =
+    bool_constant<std::is_floating_point<T>::value || is_float128<T>::value>;
+
 template <typename T, bool = std::is_floating_point<T>::value>
 struct is_fast_float : bool_constant<std::numeric_limits<T>::is_iec559 &&
                                      sizeof(T) <= sizeof(double)> {};
 template <typename T> struct is_fast_float<T, false> : std::false_type {};
 
+template <typename T>
+using is_double_double = bool_constant<std::numeric_limits<T>::digits == 106>;
+
 #ifndef FMT_USE_FULL_CACHE_DRAGONBOX
 #  define FMT_USE_FULL_CACHE_DRAGONBOX 0
 #endif
@@ -698,9 +840,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
       const Allocator& alloc = Allocator())
       : alloc_(alloc) {
     this->set(store_, SIZE);
-    if (detail::is_constant_evaluated()) {
-      detail::fill_n(store_, SIZE, T{});
-    }
+    if (detail::is_constant_evaluated()) detail::fill_n(store_, SIZE, T());
   }
   FMT_CONSTEXPR20 ~basic_memory_buffer() { deallocate(); }
 
@@ -712,18 +852,14 @@ class basic_memory_buffer final : public detail::buffer<T> {
     size_t size = other.size(), capacity = other.capacity();
     if (data == other.store_) {
       this->set(store_, capacity);
-      if (detail::is_constant_evaluated()) {
-        detail::copy_str<T>(other.store_, other.store_ + size,
-                            detail::make_checked(store_, capacity));
-      } else {
-        std::uninitialized_copy(other.store_, other.store_ + size,
-                                detail::make_checked(store_, capacity));
-      }
+      detail::copy_str<T>(other.store_, other.store_ + size,
+                          detail::make_checked(store_, capacity));
     } else {
       this->set(data, capacity);
       // Set pointer to the inline array so that delete is not called
       // when deallocating.
       other.set(other.store_, 0);
+      other.clear();
     }
     this->resize(size);
   }
@@ -735,8 +871,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
     of the other object to it.
     \endrst
    */
-  FMT_CONSTEXPR20 basic_memory_buffer(basic_memory_buffer&& other)
-      FMT_NOEXCEPT {
+  FMT_CONSTEXPR20 basic_memory_buffer(basic_memory_buffer&& other) noexcept {
     move(other);
   }
 
@@ -745,8 +880,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
     Moves the content of the other ``basic_memory_buffer`` object to this one.
     \endrst
    */
-  auto operator=(basic_memory_buffer&& other) FMT_NOEXCEPT
-      -> basic_memory_buffer& {
+  auto operator=(basic_memory_buffer&& other) noexcept -> basic_memory_buffer& {
     FMT_ASSERT(this != &other, "");
     deallocate();
     move(other);
@@ -776,9 +910,7 @@ class basic_memory_buffer final : public detail::buffer<T> {
 template <typename T, size_t SIZE, typename Allocator>
 FMT_CONSTEXPR20 void basic_memory_buffer<T, SIZE, Allocator>::grow(
     size_t size) {
-#ifdef FMT_FUZZ
-  if (size > 5000) throw std::runtime_error("fuzz mode - won't grow that much");
-#endif
+  detail::abort_fuzzing_if(size > 5000);
   const size_t max_size = std::allocator_traits<Allocator>::max_size(alloc_);
   size_t old_capacity = this->capacity();
   size_t new_capacity = old_capacity + old_capacity / 2;
@@ -806,8 +938,11 @@ struct is_contiguous<basic_memory_buffer<T, SIZE, Allocator>> : std::true_type {
 };
 
 namespace detail {
+#ifdef _WIN32
+FMT_API bool write_console(std::FILE* f, string_view text);
+#endif
 FMT_API void print(std::FILE*, string_view);
-}
+}  // namespace detail
 
 /** A formatting error such as invalid format string. */
 FMT_CLASS_API
@@ -820,39 +955,17 @@ class FMT_API format_error : public std::runtime_error {
   format_error& operator=(const format_error&) = default;
   format_error(format_error&&) = default;
   format_error& operator=(format_error&&) = default;
-  ~format_error() FMT_NOEXCEPT override FMT_MSC_DEFAULT;
+  ~format_error() noexcept override FMT_MSC_DEFAULT;
 };
 
-/**
-  \rst
-  Constructs a `~fmt::format_arg_store` object that contains references
-  to arguments and can be implicitly converted to `~fmt::format_args`.
-  If ``fmt`` is a compile-time string then `make_args_checked` checks
-  its validity at compile time.
-  \endrst
- */
-template <typename... Args, typename S, typename Char = char_t<S>>
-FMT_INLINE auto make_args_checked(const S& fmt,
-                                  const remove_reference_t<Args>&... args)
-    -> format_arg_store<buffer_context<Char>, remove_reference_t<Args>...> {
-  static_assert(
-      detail::count<(
-              std::is_base_of<detail::view, remove_reference_t<Args>>::value &&
-              std::is_reference<Args>::value)...>() == 0,
-      "passing views as lvalues is disallowed");
-  detail::check_format_string<Args...>(fmt);
-  return {args...};
-}
-
-// compile-time support
 namespace detail_exported {
-#if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename Char, size_t N> struct fixed_string {
   constexpr fixed_string(const Char (&str)[N]) {
     detail::copy_str<Char, const Char*, Char*>(static_cast<const Char*>(str),
                                                str + N, data);
   }
-  Char data[N]{};
+  Char data[N] = {};
 };
 #endif
 
@@ -874,30 +987,31 @@ constexpr auto compile_string_to_view(detail::std_string_view<Char> s)
 FMT_BEGIN_DETAIL_NAMESPACE
 
 template <typename T> struct is_integral : std::is_integral<T> {};
-template <> struct is_integral<int128_t> : std::true_type {};
+template <> struct is_integral<int128_opt> : std::true_type {};
 template <> struct is_integral<uint128_t> : std::true_type {};
 
 template <typename T>
 using is_signed =
     std::integral_constant<bool, std::numeric_limits<T>::is_signed ||
-                                     std::is_same<T, int128_t>::value>;
+                                     std::is_same<T, int128_opt>::value>;
 
 // Returns true if value is negative, false otherwise.
 // Same as `value < 0` but doesn't produce warnings if T is an unsigned type.
 template <typename T, FMT_ENABLE_IF(is_signed<T>::value)>
-FMT_CONSTEXPR auto is_negative(T value) -> bool {
+constexpr auto is_negative(T value) -> bool {
   return value < 0;
 }
 template <typename T, FMT_ENABLE_IF(!is_signed<T>::value)>
-FMT_CONSTEXPR auto is_negative(T) -> bool {
+constexpr auto is_negative(T) -> bool {
   return false;
 }
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
-FMT_CONSTEXPR auto is_supported_floating_point(T) -> uint16_t {
-  return (std::is_same<T, float>::value && FMT_USE_FLOAT) ||
-         (std::is_same<T, double>::value && FMT_USE_DOUBLE) ||
-         (std::is_same<T, long double>::value && FMT_USE_LONG_DOUBLE);
+template <typename T>
+FMT_CONSTEXPR auto is_supported_floating_point(T) -> bool {
+  if (std::is_same<T, float>()) return FMT_USE_FLOAT;
+  if (std::is_same<T, double>()) return FMT_USE_DOUBLE;
+  if (std::is_same<T, long double>()) return FMT_USE_LONG_DOUBLE;
+  return true;
 }
 
 // Smallest of uint32_t, uint64_t, uint128_t that is large enough to
@@ -948,7 +1062,7 @@ template <typename T> FMT_CONSTEXPR auto count_digits_fallback(T n) -> int {
   }
 }
 #if FMT_USE_INT128
-FMT_CONSTEXPR inline auto count_digits(uint128_t n) -> int {
+FMT_CONSTEXPR inline auto count_digits(uint128_opt n) -> int {
   return count_digits_fallback(n);
 }
 #endif
@@ -989,7 +1103,7 @@ FMT_CONSTEXPR20 inline auto count_digits(uint64_t n) -> int {
 template <int BITS, typename UInt>
 FMT_CONSTEXPR auto count_digits(UInt n) -> int {
 #ifdef FMT_BUILTIN_CLZ
-  if (num_bits<UInt>() == 32)
+  if (!is_constant_evaluated() && num_bits<UInt>() == 32)
     return (FMT_BUILTIN_CLZ(static_cast<uint32_t>(n) | 1) ^ 31) / BITS + 1;
 #endif
   // Lambda avoids unreachable code warnings from NVHPC.
@@ -1002,8 +1116,6 @@ FMT_CONSTEXPR auto count_digits(UInt n) -> int {
   }(n);
 }
 
-template <> auto count_digits<4>(detail::fallback_uintptr n) -> int;
-
 #ifdef FMT_BUILTIN_CLZ
 // It is a separate function rather than a part of count_digits to workaround
 // the lack of static constexpr in constexpr functions.
@@ -1039,15 +1151,11 @@ FMT_CONSTEXPR20 inline auto count_digits(uint32_t n) -> int {
   return count_digits_fallback(n);
 }
 
-template <typename Int> constexpr auto digits10() FMT_NOEXCEPT -> int {
+template <typename Int> constexpr auto digits10() noexcept -> int {
   return std::numeric_limits<Int>::digits10;
 }
-template <> constexpr auto digits10<int128_t>() FMT_NOEXCEPT -> int {
-  return 38;
-}
-template <> constexpr auto digits10<uint128_t>() FMT_NOEXCEPT -> int {
-  return 38;
-}
+template <> constexpr auto digits10<int128_opt>() noexcept -> int { return 38; }
+template <> constexpr auto digits10<uint128_t>() noexcept -> int { return 38; }
 
 template <typename Char> struct thousands_sep_result {
   std::string grouping;
@@ -1127,7 +1235,7 @@ FMT_CONSTEXPR20 auto format_decimal(Char* out, UInt value, int size)
 
 template <typename Char, typename UInt, typename Iterator,
           FMT_ENABLE_IF(!std::is_pointer<remove_cvref_t<Iterator>>::value)>
-inline auto format_decimal(Iterator out, UInt value, int size)
+FMT_CONSTEXPR inline auto format_decimal(Iterator out, UInt value, int size)
     -> format_decimal_result<Iterator> {
   // Buffer is large enough to hold all digits (digits10 + 1).
   Char buffer[digits10<UInt>() + 1];
@@ -1142,35 +1250,13 @@ FMT_CONSTEXPR auto format_uint(Char* buffer, UInt value, int num_digits,
   Char* end = buffer;
   do {
     const char* digits = upper ? "0123456789ABCDEF" : "0123456789abcdef";
-    unsigned digit = (value & ((1 << BASE_BITS) - 1));
+    unsigned digit = static_cast<unsigned>(value & ((1 << BASE_BITS) - 1));
     *--buffer = static_cast<Char>(BASE_BITS < 4 ? static_cast<char>('0' + digit)
                                                 : digits[digit]);
   } while ((value >>= BASE_BITS) != 0);
   return end;
 }
 
-template <unsigned BASE_BITS, typename Char>
-auto format_uint(Char* buffer, detail::fallback_uintptr n, int num_digits,
-                 bool = false) -> Char* {
-  auto char_digits = std::numeric_limits<unsigned char>::digits / 4;
-  int start = (num_digits + char_digits - 1) / char_digits - 1;
-  if (int start_digits = num_digits % char_digits) {
-    unsigned value = n.value[start--];
-    buffer = format_uint<BASE_BITS>(buffer, value, start_digits);
-  }
-  for (; start >= 0; --start) {
-    unsigned value = n.value[start];
-    buffer += char_digits;
-    auto p = buffer;
-    for (int i = 0; i < char_digits; ++i) {
-      unsigned digit = (value & ((1 << BASE_BITS) - 1));
-      *--p = static_cast<Char>("0123456789abcdef"[digit]);
-      value >>= BASE_BITS;
-    }
-  }
-  return buffer;
-}
-
 template <unsigned BASE_BITS, typename Char, typename It, typename UInt>
 inline auto format_uint(It out, UInt value, int num_digits, bool upper = false)
     -> It {
@@ -1200,58 +1286,45 @@ class utf8_to_utf16 {
 namespace dragonbox {
 
 // Type-specific information that Dragonbox uses.
-template <class T> struct float_info;
+template <typename T, typename Enable = void> struct float_info;
 
 template <> struct float_info<float> {
   using carrier_uint = uint32_t;
-  static const int significand_bits = 23;
   static const int exponent_bits = 8;
-  static const int min_exponent = -126;
-  static const int max_exponent = 127;
-  static const int exponent_bias = -127;
-  static const int decimal_digits = 9;
   static const int kappa = 1;
   static const int big_divisor = 100;
   static const int small_divisor = 10;
   static const int min_k = -31;
   static const int max_k = 46;
-  static const int cache_bits = 64;
-  static const int divisibility_check_by_5_threshold = 39;
-  static const int case_fc_pm_half_lower_threshold = -1;
-  static const int case_fc_pm_half_upper_threshold = 6;
-  static const int case_fc_lower_threshold = -2;
-  static const int case_fc_upper_threshold = 6;
-  static const int case_shorter_interval_left_endpoint_lower_threshold = 2;
-  static const int case_shorter_interval_left_endpoint_upper_threshold = 3;
   static const int shorter_interval_tie_lower_threshold = -35;
   static const int shorter_interval_tie_upper_threshold = -35;
-  static const int max_trailing_zeros = 7;
 };
 
 template <> struct float_info<double> {
   using carrier_uint = uint64_t;
-  static const int significand_bits = 52;
   static const int exponent_bits = 11;
-  static const int min_exponent = -1022;
-  static const int max_exponent = 1023;
-  static const int exponent_bias = -1023;
-  static const int decimal_digits = 17;
   static const int kappa = 2;
   static const int big_divisor = 1000;
   static const int small_divisor = 100;
   static const int min_k = -292;
   static const int max_k = 326;
-  static const int cache_bits = 128;
-  static const int divisibility_check_by_5_threshold = 86;
-  static const int case_fc_pm_half_lower_threshold = -2;
-  static const int case_fc_pm_half_upper_threshold = 9;
-  static const int case_fc_lower_threshold = -4;
-  static const int case_fc_upper_threshold = 9;
-  static const int case_shorter_interval_left_endpoint_lower_threshold = 2;
-  static const int case_shorter_interval_left_endpoint_upper_threshold = 3;
   static const int shorter_interval_tie_lower_threshold = -77;
   static const int shorter_interval_tie_upper_threshold = -77;
-  static const int max_trailing_zeros = 16;
+};
+
+// An 80- or 128-bit floating point number.
+template <typename T>
+struct float_info<T, enable_if_t<std::numeric_limits<T>::digits == 64 ||
+                                 std::numeric_limits<T>::digits == 113 ||
+                                 is_float128<T>::value>> {
+  using carrier_uint = detail::uint128_t;
+  static const int exponent_bits = 15;
+};
+
+// A double-double floating point number.
+template <typename T>
+struct float_info<T, enable_if_t<is_double_double<T>::value>> {
+  using carrier_uint = detail::uint128_t;
 };
 
 template <typename T> struct decimal_fp {
@@ -1260,16 +1333,35 @@ template <typename T> struct decimal_fp {
   int exponent;
 };
 
-template <typename T>
-FMT_API auto to_decimal(T x) FMT_NOEXCEPT -> decimal_fp<T>;
+template <typename T> FMT_API auto to_decimal(T x) noexcept -> decimal_fp<T>;
 }  // namespace dragonbox
 
-template <typename T>
+// Returns true iff Float has the implicit bit which is not stored.
+template <typename Float> constexpr bool has_implicit_bit() {
+  // An 80-bit FP number has a 64-bit significand an no implicit bit.
+  return std::numeric_limits<Float>::digits != 64;
+}
+
+// Returns the number of significand bits stored in Float. The implicit bit is
+// not counted since it is not stored.
+template <typename Float> constexpr int num_significand_bits() {
+  // std::numeric_limits may not support __float128.
+  return is_float128<Float>() ? 112
+                              : (std::numeric_limits<Float>::digits -
+                                 (has_implicit_bit<Float>() ? 1 : 0));
+}
+
+template <typename Float>
 constexpr auto exponent_mask() ->
-    typename dragonbox::float_info<T>::carrier_uint {
-  using uint = typename dragonbox::float_info<T>::carrier_uint;
-  return ((uint(1) << dragonbox::float_info<T>::exponent_bits) - 1)
-         << dragonbox::float_info<T>::significand_bits;
+    typename dragonbox::float_info<Float>::carrier_uint {
+  using uint = typename dragonbox::float_info<Float>::carrier_uint;
+  return ((uint(1) << dragonbox::float_info<Float>::exponent_bits) - 1)
+         << num_significand_bits<Float>();
+}
+template <typename Float> constexpr auto exponent_bias() -> int {
+  // std::numeric_limits may not support __float128.
+  return is_float128<Float>() ? 16383
+                              : std::numeric_limits<Float>::max_exponent - 1;
 }
 
 // Writes the exponent exp in the form "[+-]d{2,3}" to buffer.
@@ -1294,21 +1386,253 @@ FMT_CONSTEXPR auto write_exponent(int exp, It it) -> It {
   return it;
 }
 
-template <typename T>
-FMT_HEADER_ONLY_CONSTEXPR20 auto format_float(T value, int precision,
-                                              float_specs specs,
-                                              buffer<char>& buf) -> int;
+// A floating-point number f * pow(2, e) where F is an unsigned type.
+template <typename F> struct basic_fp {
+  F f;
+  int e;
 
-// Formats a floating-point number with snprintf.
-template <typename T>
-auto snprintf_float(T value, int precision, float_specs specs,
-                    buffer<char>& buf) -> int;
+  static constexpr const int num_significand_bits =
+      static_cast<int>(sizeof(F) * num_bits<unsigned char>());
 
-template <typename T> constexpr auto promote_float(T value) -> T {
+  constexpr basic_fp() : f(0), e(0) {}
+  constexpr basic_fp(uint64_t f_val, int e_val) : f(f_val), e(e_val) {}
+
+  // Constructs fp from an IEEE754 floating-point number.
+  template <typename Float> FMT_CONSTEXPR basic_fp(Float n) { assign(n); }
+
+  // Assigns n to this and return true iff predecessor is closer than successor.
+  template <typename Float, FMT_ENABLE_IF(!is_double_double<Float>::value)>
+  FMT_CONSTEXPR auto assign(Float n) -> bool {
+    static_assert(std::numeric_limits<Float>::digits <= 113, "unsupported FP");
+    // Assume Float is in the format [sign][exponent][significand].
+    using carrier_uint = typename dragonbox::float_info<Float>::carrier_uint;
+    const auto num_float_significand_bits =
+        detail::num_significand_bits<Float>();
+    const auto implicit_bit = carrier_uint(1) << num_float_significand_bits;
+    const auto significand_mask = implicit_bit - 1;
+    auto u = bit_cast<carrier_uint>(n);
+    f = static_cast<F>(u & significand_mask);
+    auto biased_e = static_cast<int>((u & exponent_mask<Float>()) >>
+                                     num_float_significand_bits);
+    // The predecessor is closer if n is a normalized power of 2 (f == 0)
+    // other than the smallest normalized number (biased_e > 1).
+    auto is_predecessor_closer = f == 0 && biased_e > 1;
+    if (biased_e == 0)
+      biased_e = 1;  // Subnormals use biased exponent 1 (min exponent).
+    else if (has_implicit_bit<Float>())
+      f += static_cast<F>(implicit_bit);
+    e = biased_e - exponent_bias<Float>() - num_float_significand_bits;
+    if (!has_implicit_bit<Float>()) ++e;
+    return is_predecessor_closer;
+  }
+
+  template <typename Float, FMT_ENABLE_IF(is_double_double<Float>::value)>
+  FMT_CONSTEXPR auto assign(Float n) -> bool {
+    static_assert(std::numeric_limits<double>::is_iec559, "unsupported FP");
+    return assign(static_cast<double>(n));
+  }
+};
+
+using fp = basic_fp<unsigned long long>;
+
+// Normalizes the value converted from double and multiplied by (1 << SHIFT).
+template <int SHIFT = 0, typename F>
+FMT_CONSTEXPR basic_fp<F> normalize(basic_fp<F> value) {
+  // Handle subnormals.
+  const auto implicit_bit = F(1) << num_significand_bits<double>();
+  const auto shifted_implicit_bit = implicit_bit << SHIFT;
+  while ((value.f & shifted_implicit_bit) == 0) {
+    value.f <<= 1;
+    --value.e;
+  }
+  // Subtract 1 to account for hidden bit.
+  const auto offset = basic_fp<F>::num_significand_bits -
+                      num_significand_bits<double>() - SHIFT - 1;
+  value.f <<= offset;
+  value.e -= offset;
   return value;
 }
-constexpr auto promote_float(float value) -> double {
-  return static_cast<double>(value);
+
+// Computes lhs * rhs / pow(2, 64) rounded to nearest with half-up tie breaking.
+FMT_CONSTEXPR inline uint64_t multiply(uint64_t lhs, uint64_t rhs) {
+#if FMT_USE_INT128
+  auto product = static_cast<__uint128_t>(lhs) * rhs;
+  auto f = static_cast<uint64_t>(product >> 64);
+  return (static_cast<uint64_t>(product) & (1ULL << 63)) != 0 ? f + 1 : f;
+#else
+  // Multiply 32-bit parts of significands.
+  uint64_t mask = (1ULL << 32) - 1;
+  uint64_t a = lhs >> 32, b = lhs & mask;
+  uint64_t c = rhs >> 32, d = rhs & mask;
+  uint64_t ac = a * c, bc = b * c, ad = a * d, bd = b * d;
+  // Compute mid 64-bit of result and round.
+  uint64_t mid = (bd >> 32) + (ad & mask) + (bc & mask) + (1U << 31);
+  return ac + (ad >> 32) + (bc >> 32) + (mid >> 32);
+#endif
+}
+
+FMT_CONSTEXPR inline fp operator*(fp x, fp y) {
+  return {multiply(x.f, y.f), x.e + y.e + 64};
+}
+
+template <typename T = void> struct basic_data {
+  // Normalized 64-bit significands of pow(10, k), for k = -348, -340, ..., 340.
+  // These are generated by support/compute-powers.py.
+  static constexpr uint64_t pow10_significands[87] = {
+      0xfa8fd5a0081c0288, 0xbaaee17fa23ebf76, 0x8b16fb203055ac76,
+      0xcf42894a5dce35ea, 0x9a6bb0aa55653b2d, 0xe61acf033d1a45df,
+      0xab70fe17c79ac6ca, 0xff77b1fcbebcdc4f, 0xbe5691ef416bd60c,
+      0x8dd01fad907ffc3c, 0xd3515c2831559a83, 0x9d71ac8fada6c9b5,
+      0xea9c227723ee8bcb, 0xaecc49914078536d, 0x823c12795db6ce57,
+      0xc21094364dfb5637, 0x9096ea6f3848984f, 0xd77485cb25823ac7,
+      0xa086cfcd97bf97f4, 0xef340a98172aace5, 0xb23867fb2a35b28e,
+      0x84c8d4dfd2c63f3b, 0xc5dd44271ad3cdba, 0x936b9fcebb25c996,
+      0xdbac6c247d62a584, 0xa3ab66580d5fdaf6, 0xf3e2f893dec3f126,
+      0xb5b5ada8aaff80b8, 0x87625f056c7c4a8b, 0xc9bcff6034c13053,
+      0x964e858c91ba2655, 0xdff9772470297ebd, 0xa6dfbd9fb8e5b88f,
+      0xf8a95fcf88747d94, 0xb94470938fa89bcf, 0x8a08f0f8bf0f156b,
+      0xcdb02555653131b6, 0x993fe2c6d07b7fac, 0xe45c10c42a2b3b06,
+      0xaa242499697392d3, 0xfd87b5f28300ca0e, 0xbce5086492111aeb,
+      0x8cbccc096f5088cc, 0xd1b71758e219652c, 0x9c40000000000000,
+      0xe8d4a51000000000, 0xad78ebc5ac620000, 0x813f3978f8940984,
+      0xc097ce7bc90715b3, 0x8f7e32ce7bea5c70, 0xd5d238a4abe98068,
+      0x9f4f2726179a2245, 0xed63a231d4c4fb27, 0xb0de65388cc8ada8,
+      0x83c7088e1aab65db, 0xc45d1df942711d9a, 0x924d692ca61be758,
+      0xda01ee641a708dea, 0xa26da3999aef774a, 0xf209787bb47d6b85,
+      0xb454e4a179dd1877, 0x865b86925b9bc5c2, 0xc83553c5c8965d3d,
+      0x952ab45cfa97a0b3, 0xde469fbd99a05fe3, 0xa59bc234db398c25,
+      0xf6c69a72a3989f5c, 0xb7dcbf5354e9bece, 0x88fcf317f22241e2,
+      0xcc20ce9bd35c78a5, 0x98165af37b2153df, 0xe2a0b5dc971f303a,
+      0xa8d9d1535ce3b396, 0xfb9b7cd9a4a7443c, 0xbb764c4ca7a44410,
+      0x8bab8eefb6409c1a, 0xd01fef10a657842c, 0x9b10a4e5e9913129,
+      0xe7109bfba19c0c9d, 0xac2820d9623bf429, 0x80444b5e7aa7cf85,
+      0xbf21e44003acdd2d, 0x8e679c2f5e44ff8f, 0xd433179d9c8cb841,
+      0x9e19db92b4e31ba9, 0xeb96bf6ebadf77d9, 0xaf87023b9bf0ee6b,
+  };
+
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
+#  pragma GCC diagnostic push
+#  pragma GCC diagnostic ignored "-Wnarrowing"
+#endif
+  // Binary exponents of pow(10, k), for k = -348, -340, ..., 340, corresponding
+  // to significands above.
+  static constexpr int16_t pow10_exponents[87] = {
+      -1220, -1193, -1166, -1140, -1113, -1087, -1060, -1034, -1007, -980, -954,
+      -927,  -901,  -874,  -847,  -821,  -794,  -768,  -741,  -715,  -688, -661,
+      -635,  -608,  -582,  -555,  -529,  -502,  -475,  -449,  -422,  -396, -369,
+      -343,  -316,  -289,  -263,  -236,  -210,  -183,  -157,  -130,  -103, -77,
+      -50,   -24,   3,     30,    56,    83,    109,   136,   162,   189,  216,
+      242,   269,   295,   322,   348,   375,   402,   428,   455,   481,  508,
+      534,   561,   588,   614,   641,   667,   694,   720,   747,   774,  800,
+      827,   853,   880,   907,   933,   960,   986,   1013,  1039,  1066};
+#if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
+#  pragma GCC diagnostic pop
+#endif
+
+  static constexpr uint64_t power_of_10_64[20] = {
+      1, FMT_POWERS_OF_10(1ULL), FMT_POWERS_OF_10(1000000000ULL),
+      10000000000000000000ULL};
+};
+
+#if FMT_CPLUSPLUS < 201703L
+template <typename T> constexpr uint64_t basic_data<T>::pow10_significands[];
+template <typename T> constexpr int16_t basic_data<T>::pow10_exponents[];
+template <typename T> constexpr uint64_t basic_data<T>::power_of_10_64[];
+#endif
+
+// This is a struct rather than an alias to avoid shadowing warnings in gcc.
+struct data : basic_data<> {};
+
+// Returns a cached power of 10 `c_k = c_k.f * pow(2, c_k.e)` such that its
+// (binary) exponent satisfies `min_exponent <= c_k.e <= min_exponent + 28`.
+FMT_CONSTEXPR inline fp get_cached_power(int min_exponent,
+                                         int& pow10_exponent) {
+  const int shift = 32;
+  // log10(2) = 0x0.4d104d427de7fbcc...
+  const int64_t significand = 0x4d104d427de7fbcc;
+  int index = static_cast<int>(
+      ((min_exponent + fp::num_significand_bits - 1) * (significand >> shift) +
+       ((int64_t(1) << shift) - 1))  // ceil
+      >> 32                          // arithmetic shift
+  );
+  // Decimal exponent of the first (smallest) cached power of 10.
+  const int first_dec_exp = -348;
+  // Difference between 2 consecutive decimal exponents in cached powers of 10.
+  const int dec_exp_step = 8;
+  index = (index - first_dec_exp - 1) / dec_exp_step + 1;
+  pow10_exponent = first_dec_exp + index * dec_exp_step;
+  // Using *(x + index) instead of x[index] avoids an issue with some compilers
+  // using the EDG frontend (e.g. nvhpc/22.3 in C++17 mode).
+  return {*(data::pow10_significands + index),
+          *(data::pow10_exponents + index)};
+}
+
+#ifndef _MSC_VER
+#  define FMT_SNPRINTF snprintf
+#else
+FMT_API auto fmt_snprintf(char* buf, size_t size, const char* fmt, ...) -> int;
+#  define FMT_SNPRINTF fmt_snprintf
+#endif  // _MSC_VER
+
+// Formats a floating-point number with snprintf using the hexfloat format.
+template <typename T>
+auto snprintf_float(T value, int precision, float_specs specs,
+                    buffer<char>& buf) -> int {
+  // Buffer capacity must be non-zero, otherwise MSVC's vsnprintf_s will fail.
+  FMT_ASSERT(buf.capacity() > buf.size(), "empty buffer");
+  FMT_ASSERT(specs.format == float_format::hex, "");
+  static_assert(!std::is_same<T, float>::value, "");
+
+  // Build the format string.
+  char format[7];  // The longest format is "%#.*Le".
+  char* format_ptr = format;
+  *format_ptr++ = '%';
+  if (specs.showpoint) *format_ptr++ = '#';
+  if (precision >= 0) {
+    *format_ptr++ = '.';
+    *format_ptr++ = '*';
+  }
+  if (std::is_same<T, long double>()) *format_ptr++ = 'L';
+  *format_ptr++ = specs.upper ? 'A' : 'a';
+  *format_ptr = '\0';
+
+  // Format using snprintf.
+  auto offset = buf.size();
+  for (;;) {
+    auto begin = buf.data() + offset;
+    auto capacity = buf.capacity() - offset;
+    abort_fuzzing_if(precision > 100000);
+    // Suppress the warning about a nonliteral format string.
+    // Cannot use auto because of a bug in MinGW (#1532).
+    int (*snprintf_ptr)(char*, size_t, const char*, ...) = FMT_SNPRINTF;
+    int result = precision >= 0
+                     ? snprintf_ptr(begin, capacity, format, precision, value)
+                     : snprintf_ptr(begin, capacity, format, value);
+    if (result < 0) {
+      // The buffer will grow exponentially.
+      buf.try_reserve(buf.capacity() + 1);
+      continue;
+    }
+    auto size = to_unsigned(result);
+    // Size equal to capacity means that the last character was truncated.
+    if (size < capacity) {
+      buf.try_resize(size + offset);
+      return 0;
+    }
+    buf.try_reserve(size + offset + 1);  // Add 1 for the terminating '\0'.
+  }
+}
+
+template <typename T>
+using convert_float_result =
+    conditional_t<std::is_same<T, float>::value ||
+                      std::numeric_limits<T>::digits ==
+                          std::numeric_limits<double>::digits,
+                  double, T>;
+
+template <typename T>
+constexpr auto convert_float(T value) -> convert_float_result<T> {
+  return static_cast<convert_float_result<T>>(value);
 }
 
 template <typename OutputIt, typename Char>
@@ -1377,11 +1701,172 @@ auto write_ptr(OutputIt out, UIntPtr value,
                : base_iterator(out, write(reserve(out, size)));
 }
 
+// Returns true iff the code point cp is printable.
+FMT_API auto is_printable(uint32_t cp) -> bool;
+
+inline auto needs_escape(uint32_t cp) -> bool {
+  return cp < 0x20 || cp == 0x7f || cp == '"' || cp == '\\' ||
+         !is_printable(cp);
+}
+
+template <typename Char> struct find_escape_result {
+  const Char* begin;
+  const Char* end;
+  uint32_t cp;
+};
+
+template <typename Char>
+using make_unsigned_char =
+    typename conditional_t<std::is_integral<Char>::value,
+                           std::make_unsigned<Char>,
+                           type_identity<uint32_t>>::type;
+
+template <typename Char>
+auto find_escape(const Char* begin, const Char* end)
+    -> find_escape_result<Char> {
+  for (; begin != end; ++begin) {
+    uint32_t cp = static_cast<make_unsigned_char<Char>>(*begin);
+    if (const_check(sizeof(Char) == 1) && cp >= 0x80) continue;
+    if (needs_escape(cp)) return {begin, begin + 1, cp};
+  }
+  return {begin, nullptr, 0};
+}
+
+inline auto find_escape(const char* begin, const char* end)
+    -> find_escape_result<char> {
+  if (!is_utf8()) return find_escape<char>(begin, end);
+  auto result = find_escape_result<char>{end, nullptr, 0};
+  for_each_codepoint(string_view(begin, to_unsigned(end - begin)),
+                     [&](uint32_t cp, string_view sv) {
+                       if (needs_escape(cp)) {
+                         result = {sv.begin(), sv.end(), cp};
+                         return false;
+                       }
+                       return true;
+                     });
+  return result;
+}
+
+#define FMT_STRING_IMPL(s, base, explicit)                                    \
+  [] {                                                                        \
+    /* Use the hidden visibility as a workaround for a GCC bug (#1973). */    \
+    /* Use a macro-like name to avoid shadowing warnings. */                  \
+    struct FMT_GCC_VISIBILITY_HIDDEN FMT_COMPILE_STRING : base {              \
+      using char_type FMT_MAYBE_UNUSED = fmt::remove_cvref_t<decltype(s[0])>; \
+      FMT_MAYBE_UNUSED FMT_CONSTEXPR explicit                                 \
+      operator fmt::basic_string_view<char_type>() const {                    \
+        return fmt::detail_exported::compile_string_to_view<char_type>(s);    \
+      }                                                                       \
+    };                                                                        \
+    return FMT_COMPILE_STRING();                                              \
+  }()
+
+/**
+  \rst
+  Constructs a compile-time format string from a string literal *s*.
+
+  **Example**::
+
+    // A compile-time error because 'd' is an invalid specifier for strings.
+    std::string s = fmt::format(FMT_STRING("{:d}"), "foo");
+  \endrst
+ */
+#define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::detail::compile_string, )
+
+template <size_t width, typename Char, typename OutputIt>
+auto write_codepoint(OutputIt out, char prefix, uint32_t cp) -> OutputIt {
+  *out++ = static_cast<Char>('\\');
+  *out++ = static_cast<Char>(prefix);
+  Char buf[width];
+  fill_n(buf, width, static_cast<Char>('0'));
+  format_uint<4>(buf, cp, width);
+  return copy_str<Char>(buf, buf + width, out);
+}
+
+template <typename OutputIt, typename Char>
+auto write_escaped_cp(OutputIt out, const find_escape_result<Char>& escape)
+    -> OutputIt {
+  auto c = static_cast<Char>(escape.cp);
+  switch (escape.cp) {
+  case '\n':
+    *out++ = static_cast<Char>('\\');
+    c = static_cast<Char>('n');
+    break;
+  case '\r':
+    *out++ = static_cast<Char>('\\');
+    c = static_cast<Char>('r');
+    break;
+  case '\t':
+    *out++ = static_cast<Char>('\\');
+    c = static_cast<Char>('t');
+    break;
+  case '"':
+    FMT_FALLTHROUGH;
+  case '\'':
+    FMT_FALLTHROUGH;
+  case '\\':
+    *out++ = static_cast<Char>('\\');
+    break;
+  default:
+    if (is_utf8()) {
+      if (escape.cp < 0x100) {
+        return write_codepoint<2, Char>(out, 'x', escape.cp);
+      }
+      if (escape.cp < 0x10000) {
+        return write_codepoint<4, Char>(out, 'u', escape.cp);
+      }
+      if (escape.cp < 0x110000) {
+        return write_codepoint<8, Char>(out, 'U', escape.cp);
+      }
+    }
+    for (Char escape_char : basic_string_view<Char>(
+             escape.begin, to_unsigned(escape.end - escape.begin))) {
+      out = write_codepoint<2, Char>(out, 'x',
+                                     static_cast<uint32_t>(escape_char) & 0xFF);
+    }
+    return out;
+  }
+  *out++ = c;
+  return out;
+}
+
+template <typename Char, typename OutputIt>
+auto write_escaped_string(OutputIt out, basic_string_view<Char> str)
+    -> OutputIt {
+  *out++ = static_cast<Char>('"');
+  auto begin = str.begin(), end = str.end();
+  do {
+    auto escape = find_escape(begin, end);
+    out = copy_str<Char>(begin, escape.begin, out);
+    begin = escape.end;
+    if (!begin) break;
+    out = write_escaped_cp<OutputIt, Char>(out, escape);
+  } while (begin != end);
+  *out++ = static_cast<Char>('"');
+  return out;
+}
+
+template <typename Char, typename OutputIt>
+auto write_escaped_char(OutputIt out, Char v) -> OutputIt {
+  *out++ = static_cast<Char>('\'');
+  if ((needs_escape(static_cast<uint32_t>(v)) && v != static_cast<Char>('"')) ||
+      v == static_cast<Char>('\'')) {
+    out = write_escaped_cp(
+        out, find_escape_result<Char>{&v, &v + 1, static_cast<uint32_t>(v)});
+  } else {
+    *out++ = v;
+  }
+  *out++ = static_cast<Char>('\'');
+  return out;
+}
+
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write_char(OutputIt out, Char value,
                               const basic_format_specs<Char>& specs)
     -> OutputIt {
+  bool is_debug = specs.type == presentation_type::debug;
   return write_padded(out, specs, 1, [=](reserve_iterator<OutputIt> it) {
+    if (is_debug) return write_escaped_char(it, value);
     *it++ = value;
     return it;
   });
@@ -1519,7 +2004,10 @@ auto write_int_localized(OutputIt out, UInt value, unsigned prefix,
                               grouping.count_separators(num_digits));
   return write_padded<align::right>(
       out, specs, size, size, [&](reserve_iterator<OutputIt> it) {
-        if (prefix != 0) *it++ = static_cast<Char>(prefix);
+        if (prefix != 0) {
+          char sign = static_cast<char>(prefix);
+          *it++ = static_cast<Char>(sign);
+        }
         return grouping.apply(it, string_view(digits, to_unsigned(num_digits)));
       });
 }
@@ -1647,6 +2135,46 @@ FMT_CONSTEXPR FMT_INLINE auto write(OutputIt out, T value,
   return write_int(out, make_write_int_arg(value, specs.sign), specs, loc);
 }
 
+// An output iterator that counts the number of objects written to it and
+// discards them.
+class counting_iterator {
+ private:
+  size_t count_;
+
+ public:
+  using iterator_category = std::output_iterator_tag;
+  using difference_type = std::ptrdiff_t;
+  using pointer = void;
+  using reference = void;
+  FMT_UNCHECKED_ITERATOR(counting_iterator);
+
+  struct value_type {
+    template <typename T> FMT_CONSTEXPR void operator=(const T&) {}
+  };
+
+  FMT_CONSTEXPR counting_iterator() : count_(0) {}
+
+  FMT_CONSTEXPR size_t count() const { return count_; }
+
+  FMT_CONSTEXPR counting_iterator& operator++() {
+    ++count_;
+    return *this;
+  }
+  FMT_CONSTEXPR counting_iterator operator++(int) {
+    auto it = *this;
+    ++*this;
+    return it;
+  }
+
+  FMT_CONSTEXPR friend counting_iterator operator+(counting_iterator it,
+                                                   difference_type n) {
+    it.count_ += static_cast<size_t>(n);
+    return it;
+  }
+
+  FMT_CONSTEXPR value_type operator*() const { return {}; }
+};
+
 template <typename Char, typename OutputIt>
 FMT_CONSTEXPR auto write(OutputIt out, basic_string_view<Char> s,
                          const basic_format_specs<Char>& specs) -> OutputIt {
@@ -1654,10 +2182,17 @@ FMT_CONSTEXPR auto write(OutputIt out, basic_string_view<Char> s,
   auto size = s.size();
   if (specs.precision >= 0 && to_unsigned(specs.precision) < size)
     size = code_point_index(s, to_unsigned(specs.precision));
-  auto width =
-      specs.width != 0 ? compute_width(basic_string_view<Char>(data, size)) : 0;
+  bool is_debug = specs.type == presentation_type::debug;
+  size_t width = 0;
+  if (specs.width != 0) {
+    if (is_debug)
+      width = write_escaped_string(counting_iterator{}, s).count();
+    else
+      width = compute_width(basic_string_view<Char>(data, size));
+  }
   return write_padded(out, specs, size, width,
                       [=](reserve_iterator<OutputIt> it) {
+                        if (is_debug) return write_escaped_string(it, s);
                         return copy_str<Char>(data, data + size, it);
                       });
 }
@@ -1675,15 +2210,37 @@ FMT_CONSTEXPR auto write(OutputIt out, const Char* s,
     -> OutputIt {
   return check_cstring_type_spec(specs.type)
              ? write(out, basic_string_view<Char>(s), specs, {})
-             : write_ptr<Char>(out, to_uintptr(s), &specs);
+             : write_ptr<Char>(out, bit_cast<uintptr_t>(s), &specs);
+}
+
+template <typename Char, typename OutputIt, typename T,
+          FMT_ENABLE_IF(is_integral<T>::value &&
+                        !std::is_same<T, bool>::value &&
+                        !std::is_same<T, Char>::value)>
+FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
+  auto abs_value = static_cast<uint32_or_64_or_128_t<T>>(value);
+  bool negative = is_negative(value);
+  // Don't do -abs_value since it trips unsigned-integer-overflow sanitizer.
+  if (negative) abs_value = ~abs_value + 1;
+  int num_digits = count_digits(abs_value);
+  auto size = (negative ? 1 : 0) + static_cast<size_t>(num_digits);
+  auto it = reserve(out, size);
+  if (auto ptr = to_pointer<Char>(it, size)) {
+    if (negative) *ptr++ = static_cast<Char>('-');
+    format_decimal<Char>(ptr, abs_value, num_digits);
+    return out;
+  }
+  if (negative) *it++ = static_cast<Char>('-');
+  it = format_decimal<Char>(it, abs_value, num_digits).end;
+  return base_iterator(out, it);
 }
 
 template <typename Char, typename OutputIt>
-FMT_CONSTEXPR20 auto write_nonfinite(OutputIt out, bool isinf,
+FMT_CONSTEXPR20 auto write_nonfinite(OutputIt out, bool isnan,
                                      basic_format_specs<Char> specs,
                                      const float_specs& fspecs) -> OutputIt {
   auto str =
-      isinf ? (fspecs.upper ? "INF" : "inf") : (fspecs.upper ? "NAN" : "nan");
+      isnan ? (fspecs.upper ? "NAN" : "nan") : (fspecs.upper ? "INF" : "inf");
   constexpr size_t str_size = 3;
   auto sign = fspecs.sign;
   auto size = str_size + (sign ? 1 : 0);
@@ -1704,12 +2261,12 @@ struct big_decimal_fp {
   int exponent;
 };
 
-constexpr auto get_significand_size(const big_decimal_fp& fp) -> int {
-  return fp.significand_size;
+constexpr auto get_significand_size(const big_decimal_fp& f) -> int {
+  return f.significand_size;
 }
 template <typename T>
-inline auto get_significand_size(const dragonbox::decimal_fp<T>& fp) -> int {
-  return count_digits(fp.significand);
+inline auto get_significand_size(const dragonbox::decimal_fp<T>& f) -> int {
+  return count_digits(f.significand);
 }
 
 template <typename Char, typename OutputIt>
@@ -1747,7 +2304,7 @@ inline auto write_significand(Char* out, UInt significand, int significand_size,
   int floating_size = significand_size - integral_size;
   for (int i = floating_size / 2; i > 0; --i) {
     out -= 2;
-    copy2(out, digits2(significand % 100));
+    copy2(out, digits2(static_cast<std::size_t>(significand % 100)));
     significand /= 100;
   }
   if (floating_size % 2 != 0) {
@@ -1803,13 +2360,13 @@ FMT_CONSTEXPR20 auto write_significand(OutputIt out, T significand,
 
 template <typename OutputIt, typename DecimalFP, typename Char,
           typename Grouping = digit_grouping<Char>>
-FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& fp,
+FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& f,
                                     const basic_format_specs<Char>& specs,
                                     float_specs fspecs, locale_ref loc)
     -> OutputIt {
-  auto significand = fp.significand;
-  int significand_size = get_significand_size(fp);
-  constexpr Char zero = static_cast<Char>('0');
+  auto significand = f.significand;
+  int significand_size = get_significand_size(f);
+  const Char zero = static_cast<Char>('0');
   auto sign = fspecs.sign;
   size_t size = to_unsigned(significand_size) + (sign ? 1 : 0);
   using iterator = reserve_iterator<OutputIt>;
@@ -1817,7 +2374,7 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& fp,
   Char decimal_point =
       fspecs.locale ? detail::decimal_point<Char>(loc) : static_cast<Char>('.');
 
-  int output_exp = fp.exponent + significand_size - 1;
+  int output_exp = f.exponent + significand_size - 1;
   auto use_exp_format = [=]() {
     if (fspecs.format == float_format::exp) return true;
     if (fspecs.format != float_format::general) return false;
@@ -1855,25 +2412,23 @@ FMT_CONSTEXPR20 auto do_write_float(OutputIt out, const DecimalFP& fp,
                            : base_iterator(out, write(reserve(out, size)));
   }
 
-  int exp = fp.exponent + significand_size;
-  if (fp.exponent >= 0) {
+  int exp = f.exponent + significand_size;
+  if (f.exponent >= 0) {
     // 1234e5 -> 123400000[.0+]
-    size += to_unsigned(fp.exponent);
+    size += to_unsigned(f.exponent);
     int num_zeros = fspecs.precision - exp;
-#ifdef FMT_FUZZ
-    if (num_zeros > 5000)
-      throw std::runtime_error("fuzz mode - avoiding excessive cpu use");
-#endif
+    abort_fuzzing_if(num_zeros > 5000);
     if (fspecs.showpoint) {
+      ++size;
       if (num_zeros <= 0 && fspecs.format != float_format::fixed) num_zeros = 1;
-      if (num_zeros > 0) size += to_unsigned(num_zeros) + 1;
+      if (num_zeros > 0) size += to_unsigned(num_zeros);
     }
     auto grouping = Grouping(loc, fspecs.locale);
-    size += to_unsigned(grouping.count_separators(significand_size));
+    size += to_unsigned(grouping.count_separators(exp));
     return write_padded<align::right>(out, specs, size, [&](iterator it) {
       if (sign) *it++ = detail::sign<Char>(sign);
       it = write_significand<Char>(it, significand, significand_size,
-                                   fp.exponent, grouping);
+                                   f.exponent, grouping);
       if (!fspecs.showpoint) return it;
       *it++ = decimal_point;
       return num_zeros > 0 ? detail::fill_n(it, num_zeros, zero) : it;
@@ -1924,63 +2479,713 @@ template <typename Char> class fallback_digit_grouping {
 };
 
 template <typename OutputIt, typename DecimalFP, typename Char>
-FMT_CONSTEXPR20 auto write_float(OutputIt out, const DecimalFP& fp,
+FMT_CONSTEXPR20 auto write_float(OutputIt out, const DecimalFP& f,
                                  const basic_format_specs<Char>& specs,
                                  float_specs fspecs, locale_ref loc)
     -> OutputIt {
   if (is_constant_evaluated()) {
     return do_write_float<OutputIt, DecimalFP, Char,
-                          fallback_digit_grouping<Char>>(out, fp, specs, fspecs,
+                          fallback_digit_grouping<Char>>(out, f, specs, fspecs,
                                                          loc);
   } else {
-    return do_write_float(out, fp, specs, fspecs, loc);
+    return do_write_float(out, f, specs, fspecs, loc);
   }
 }
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
-FMT_CONSTEXPR20 bool isinf(T value) {
-  if (is_constant_evaluated()) {
-#if defined(__cpp_if_constexpr)
-    if constexpr (std::numeric_limits<double>::is_iec559) {
-      auto bits = detail::bit_cast<uint64_t>(static_cast<double>(value));
-      constexpr auto significand_bits =
-          dragonbox::float_info<double>::significand_bits;
-      return (bits & exponent_mask<double>()) &&
-             !(bits & ((uint64_t(1) << significand_bits) - 1));
-    }
-#endif
-  }
-  return std::isinf(value);
+template <typename T> constexpr bool isnan(T value) {
+  return !(value >= value);  // std::isnan doesn't support __float128.
 }
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
+template <typename T, typename Enable = void>
+struct has_isfinite : std::false_type {};
+
+template <typename T>
+struct has_isfinite<T, enable_if_t<sizeof(std::isfinite(T())) != 0>>
+    : std::true_type {};
+
+template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value&&
+                                        has_isfinite<T>::value)>
 FMT_CONSTEXPR20 bool isfinite(T value) {
-  if (is_constant_evaluated()) {
-#if defined(__cpp_if_constexpr)
-    if constexpr (std::numeric_limits<double>::is_iec559) {
-      auto bits = detail::bit_cast<uint64_t>(static_cast<double>(value));
-      return (bits & exponent_mask<double>()) != exponent_mask<double>();
-    }
-#endif
-  }
+  constexpr T inf = T(std::numeric_limits<double>::infinity());
+  if (is_constant_evaluated())
+    return !detail::isnan(value) && value != inf && value != -inf;
   return std::isfinite(value);
 }
+template <typename T, FMT_ENABLE_IF(!has_isfinite<T>::value)>
+FMT_CONSTEXPR bool isfinite(T value) {
+  T inf = T(std::numeric_limits<double>::infinity());
+  // std::isfinite doesn't support __float128.
+  return !detail::isnan(value) && value != inf && value != -inf;
+}
 
-template <typename T, FMT_ENABLE_IF(std::is_floating_point<T>::value)>
+template <typename T, FMT_ENABLE_IF(is_floating_point<T>::value)>
 FMT_INLINE FMT_CONSTEXPR bool signbit(T value) {
   if (is_constant_evaluated()) {
 #ifdef __cpp_if_constexpr
     if constexpr (std::numeric_limits<double>::is_iec559) {
       auto bits = detail::bit_cast<uint64_t>(static_cast<double>(value));
-      return (bits & (uint64_t(1) << (num_bits<uint64_t>() - 1))) != 0;
+      return (bits >> (num_bits<uint64_t>() - 1)) != 0;
     }
 #endif
   }
-  return std::signbit(value);
+  return std::signbit(static_cast<double>(value));
+}
+
+enum class round_direction { unknown, up, down };
+
+// Given the divisor (normally a power of 10), the remainder = v % divisor for
+// some number v and the error, returns whether v should be rounded up, down, or
+// whether the rounding direction can't be determined due to error.
+// error should be less than divisor / 2.
+FMT_CONSTEXPR inline round_direction get_round_direction(uint64_t divisor,
+                                                         uint64_t remainder,
+                                                         uint64_t error) {
+  FMT_ASSERT(remainder < divisor, "");  // divisor - remainder won't overflow.
+  FMT_ASSERT(error < divisor, "");      // divisor - error won't overflow.
+  FMT_ASSERT(error < divisor - error, "");  // error * 2 won't overflow.
+  // Round down if (remainder + error) * 2 <= divisor.
+  if (remainder <= divisor - remainder && error * 2 <= divisor - remainder * 2)
+    return round_direction::down;
+  // Round up if (remainder - error) * 2 >= divisor.
+  if (remainder >= error &&
+      remainder - error >= divisor - (remainder - error)) {
+    return round_direction::up;
+  }
+  return round_direction::unknown;
+}
+
+namespace digits {
+enum result {
+  more,  // Generate more digits.
+  done,  // Done generating digits.
+  error  // Digit generation cancelled due to an error.
+};
+}
+
+struct gen_digits_handler {
+  char* buf;
+  int size;
+  int precision;
+  int exp10;
+  bool fixed;
+
+  FMT_CONSTEXPR digits::result on_digit(char digit, uint64_t divisor,
+                                        uint64_t remainder, uint64_t error,
+                                        bool integral) {
+    FMT_ASSERT(remainder < divisor, "");
+    buf[size++] = digit;
+    if (!integral && error >= remainder) return digits::error;
+    if (size < precision) return digits::more;
+    if (!integral) {
+      // Check if error * 2 < divisor with overflow prevention.
+      // The check is not needed for the integral part because error = 1
+      // and divisor > (1 << 32) there.
+      if (error >= divisor || error >= divisor - error) return digits::error;
+    } else {
+      FMT_ASSERT(error == 1 && divisor > 2, "");
+    }
+    auto dir = get_round_direction(divisor, remainder, error);
+    if (dir != round_direction::up)
+      return dir == round_direction::down ? digits::done : digits::error;
+    ++buf[size - 1];
+    for (int i = size - 1; i > 0 && buf[i] > '9'; --i) {
+      buf[i] = '0';
+      ++buf[i - 1];
+    }
+    if (buf[0] > '9') {
+      buf[0] = '1';
+      if (fixed)
+        buf[size++] = '0';
+      else
+        ++exp10;
+    }
+    return digits::done;
+  }
+};
+
+inline FMT_CONSTEXPR20 void adjust_precision(int& precision, int exp10) {
+  // Adjust fixed precision by exponent because it is relative to decimal
+  // point.
+  if (exp10 > 0 && precision > max_value<int>() - exp10)
+    FMT_THROW(format_error("number is too big"));
+  precision += exp10;
+}
+
+// Generates output using the Grisu digit-gen algorithm.
+// error: the size of the region (lower, upper) outside of which numbers
+// definitely do not round to value (Delta in Grisu3).
+FMT_INLINE FMT_CONSTEXPR20 auto grisu_gen_digits(fp value, uint64_t error,
+                                                 int& exp,
+                                                 gen_digits_handler& handler)
+    -> digits::result {
+  const fp one(1ULL << -value.e, value.e);
+  // The integral part of scaled value (p1 in Grisu) = value / one. It cannot be
+  // zero because it contains a product of two 64-bit numbers with MSB set (due
+  // to normalization) - 1, shifted right by at most 60 bits.
+  auto integral = static_cast<uint32_t>(value.f >> -one.e);
+  FMT_ASSERT(integral != 0, "");
+  FMT_ASSERT(integral == value.f >> -one.e, "");
+  // The fractional part of scaled value (p2 in Grisu) c = value % one.
+  uint64_t fractional = value.f & (one.f - 1);
+  exp = count_digits(integral);  // kappa in Grisu.
+  // Non-fixed formats require at least one digit and no precision adjustment.
+  if (handler.fixed) {
+    adjust_precision(handler.precision, exp + handler.exp10);
+    // Check if precision is satisfied just by leading zeros, e.g.
+    // format("{:.2f}", 0.001) gives "0.00" without generating any digits.
+    if (handler.precision <= 0) {
+      if (handler.precision < 0) return digits::done;
+      // Divide by 10 to prevent overflow.
+      uint64_t divisor = data::power_of_10_64[exp - 1] << -one.e;
+      auto dir = get_round_direction(divisor, value.f / 10, error * 10);
+      if (dir == round_direction::unknown) return digits::error;
+      handler.buf[handler.size++] = dir == round_direction::up ? '1' : '0';
+      return digits::done;
+    }
+  }
+  // Generate digits for the integral part. This can produce up to 10 digits.
+  do {
+    uint32_t digit = 0;
+    auto divmod_integral = [&](uint32_t divisor) {
+      digit = integral / divisor;
+      integral %= divisor;
+    };
+    // This optimization by Milo Yip reduces the number of integer divisions by
+    // one per iteration.
+    switch (exp) {
+    case 10:
+      divmod_integral(1000000000);
+      break;
+    case 9:
+      divmod_integral(100000000);
+      break;
+    case 8:
+      divmod_integral(10000000);
+      break;
+    case 7:
+      divmod_integral(1000000);
+      break;
+    case 6:
+      divmod_integral(100000);
+      break;
+    case 5:
+      divmod_integral(10000);
+      break;
+    case 4:
+      divmod_integral(1000);
+      break;
+    case 3:
+      divmod_integral(100);
+      break;
+    case 2:
+      divmod_integral(10);
+      break;
+    case 1:
+      digit = integral;
+      integral = 0;
+      break;
+    default:
+      FMT_ASSERT(false, "invalid number of digits");
+    }
+    --exp;
+    auto remainder = (static_cast<uint64_t>(integral) << -one.e) + fractional;
+    auto result = handler.on_digit(static_cast<char>('0' + digit),
+                                   data::power_of_10_64[exp] << -one.e,
+                                   remainder, error, true);
+    if (result != digits::more) return result;
+  } while (exp > 0);
+  // Generate digits for the fractional part.
+  for (;;) {
+    fractional *= 10;
+    error *= 10;
+    char digit = static_cast<char>('0' + (fractional >> -one.e));
+    fractional &= one.f - 1;
+    --exp;
+    auto result = handler.on_digit(digit, one.f, fractional, error, false);
+    if (result != digits::more) return result;
+  }
+}
+
+class bigint {
+ private:
+  // A bigint is stored as an array of bigits (big digits), with bigit at index
+  // 0 being the least significant one.
+  using bigit = uint32_t;
+  using double_bigit = uint64_t;
+  enum { bigits_capacity = 32 };
+  basic_memory_buffer<bigit, bigits_capacity> bigits_;
+  int exp_;
+
+  FMT_CONSTEXPR20 bigit operator[](int index) const {
+    return bigits_[to_unsigned(index)];
+  }
+  FMT_CONSTEXPR20 bigit& operator[](int index) {
+    return bigits_[to_unsigned(index)];
+  }
+
+  static constexpr const int bigit_bits = num_bits<bigit>();
+
+  friend struct formatter<bigint>;
+
+  FMT_CONSTEXPR20 void subtract_bigits(int index, bigit other, bigit& borrow) {
+    auto result = static_cast<double_bigit>((*this)[index]) - other - borrow;
+    (*this)[index] = static_cast<bigit>(result);
+    borrow = static_cast<bigit>(result >> (bigit_bits * 2 - 1));
+  }
+
+  FMT_CONSTEXPR20 void remove_leading_zeros() {
+    int num_bigits = static_cast<int>(bigits_.size()) - 1;
+    while (num_bigits > 0 && (*this)[num_bigits] == 0) --num_bigits;
+    bigits_.resize(to_unsigned(num_bigits + 1));
+  }
+
+  // Computes *this -= other assuming aligned bigints and *this >= other.
+  FMT_CONSTEXPR20 void subtract_aligned(const bigint& other) {
+    FMT_ASSERT(other.exp_ >= exp_, "unaligned bigints");
+    FMT_ASSERT(compare(*this, other) >= 0, "");
+    bigit borrow = 0;
+    int i = other.exp_ - exp_;
+    for (size_t j = 0, n = other.bigits_.size(); j != n; ++i, ++j)
+      subtract_bigits(i, other.bigits_[j], borrow);
+    while (borrow > 0) subtract_bigits(i, 0, borrow);
+    remove_leading_zeros();
+  }
+
+  FMT_CONSTEXPR20 void multiply(uint32_t value) {
+    const double_bigit wide_value = value;
+    bigit carry = 0;
+    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
+      double_bigit result = bigits_[i] * wide_value + carry;
+      bigits_[i] = static_cast<bigit>(result);
+      carry = static_cast<bigit>(result >> bigit_bits);
+    }
+    if (carry != 0) bigits_.push_back(carry);
+  }
+
+  template <typename UInt, FMT_ENABLE_IF(std::is_same<UInt, uint64_t>::value ||
+                                         std::is_same<UInt, uint128_t>::value)>
+  FMT_CONSTEXPR20 void multiply(UInt value) {
+    using half_uint =
+        conditional_t<std::is_same<UInt, uint128_t>::value, uint64_t, uint32_t>;
+    const int shift = num_bits<half_uint>() - bigit_bits;
+    const UInt lower = static_cast<half_uint>(value);
+    const UInt upper = value >> num_bits<half_uint>();
+    UInt carry = 0;
+    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
+      UInt result = lower * bigits_[i] + static_cast<bigit>(carry);
+      carry = (upper * bigits_[i] << shift) + (result >> bigit_bits) +
+              (carry >> bigit_bits);
+      bigits_[i] = static_cast<bigit>(result);
+    }
+    while (carry != 0) {
+      bigits_.push_back(static_cast<bigit>(carry));
+      carry >>= bigit_bits;
+    }
+  }
+
+  template <typename UInt, FMT_ENABLE_IF(std::is_same<UInt, uint64_t>::value ||
+                                         std::is_same<UInt, uint128_t>::value)>
+  FMT_CONSTEXPR20 void assign(UInt n) {
+    size_t num_bigits = 0;
+    do {
+      bigits_[num_bigits++] = static_cast<bigit>(n);
+      n >>= bigit_bits;
+    } while (n != 0);
+    bigits_.resize(num_bigits);
+    exp_ = 0;
+  }
+
+ public:
+  FMT_CONSTEXPR20 bigint() : exp_(0) {}
+  explicit bigint(uint64_t n) { assign(n); }
+
+  bigint(const bigint&) = delete;
+  void operator=(const bigint&) = delete;
+
+  FMT_CONSTEXPR20 void assign(const bigint& other) {
+    auto size = other.bigits_.size();
+    bigits_.resize(size);
+    auto data = other.bigits_.data();
+    std::copy(data, data + size, make_checked(bigits_.data(), size));
+    exp_ = other.exp_;
+  }
+
+  template <typename Int> FMT_CONSTEXPR20 void operator=(Int n) {
+    FMT_ASSERT(n > 0, "");
+    assign(uint64_or_128_t<Int>(n));
+  }
+
+  FMT_CONSTEXPR20 int num_bigits() const {
+    return static_cast<int>(bigits_.size()) + exp_;
+  }
+
+  FMT_NOINLINE FMT_CONSTEXPR20 bigint& operator<<=(int shift) {
+    FMT_ASSERT(shift >= 0, "");
+    exp_ += shift / bigit_bits;
+    shift %= bigit_bits;
+    if (shift == 0) return *this;
+    bigit carry = 0;
+    for (size_t i = 0, n = bigits_.size(); i < n; ++i) {
+      bigit c = bigits_[i] >> (bigit_bits - shift);
+      bigits_[i] = (bigits_[i] << shift) + carry;
+      carry = c;
+    }
+    if (carry != 0) bigits_.push_back(carry);
+    return *this;
+  }
+
+  template <typename Int> FMT_CONSTEXPR20 bigint& operator*=(Int value) {
+    FMT_ASSERT(value > 0, "");
+    multiply(uint32_or_64_or_128_t<Int>(value));
+    return *this;
+  }
+
+  friend FMT_CONSTEXPR20 int compare(const bigint& lhs, const bigint& rhs) {
+    int num_lhs_bigits = lhs.num_bigits(), num_rhs_bigits = rhs.num_bigits();
+    if (num_lhs_bigits != num_rhs_bigits)
+      return num_lhs_bigits > num_rhs_bigits ? 1 : -1;
+    int i = static_cast<int>(lhs.bigits_.size()) - 1;
+    int j = static_cast<int>(rhs.bigits_.size()) - 1;
+    int end = i - j;
+    if (end < 0) end = 0;
+    for (; i >= end; --i, --j) {
+      bigit lhs_bigit = lhs[i], rhs_bigit = rhs[j];
+      if (lhs_bigit != rhs_bigit) return lhs_bigit > rhs_bigit ? 1 : -1;
+    }
+    if (i != j) return i > j ? 1 : -1;
+    return 0;
+  }
+
+  // Returns compare(lhs1 + lhs2, rhs).
+  friend FMT_CONSTEXPR20 int add_compare(const bigint& lhs1, const bigint& lhs2,
+                                         const bigint& rhs) {
+    auto minimum = [](int a, int b) { return a < b ? a : b; };
+    auto maximum = [](int a, int b) { return a > b ? a : b; };
+    int max_lhs_bigits = maximum(lhs1.num_bigits(), lhs2.num_bigits());
+    int num_rhs_bigits = rhs.num_bigits();
+    if (max_lhs_bigits + 1 < num_rhs_bigits) return -1;
+    if (max_lhs_bigits > num_rhs_bigits) return 1;
+    auto get_bigit = [](const bigint& n, int i) -> bigit {
+      return i >= n.exp_ && i < n.num_bigits() ? n[i - n.exp_] : 0;
+    };
+    double_bigit borrow = 0;
+    int min_exp = minimum(minimum(lhs1.exp_, lhs2.exp_), rhs.exp_);
+    for (int i = num_rhs_bigits - 1; i >= min_exp; --i) {
+      double_bigit sum =
+          static_cast<double_bigit>(get_bigit(lhs1, i)) + get_bigit(lhs2, i);
+      bigit rhs_bigit = get_bigit(rhs, i);
+      if (sum > rhs_bigit + borrow) return 1;
+      borrow = rhs_bigit + borrow - sum;
+      if (borrow > 1) return -1;
+      borrow <<= bigit_bits;
+    }
+    return borrow != 0 ? -1 : 0;
+  }
+
+  // Assigns pow(10, exp) to this bigint.
+  FMT_CONSTEXPR20 void assign_pow10(int exp) {
+    FMT_ASSERT(exp >= 0, "");
+    if (exp == 0) return *this = 1;
+    // Find the top bit.
+    int bitmask = 1;
+    while (exp >= bitmask) bitmask <<= 1;
+    bitmask >>= 1;
+    // pow(10, exp) = pow(5, exp) * pow(2, exp). First compute pow(5, exp) by
+    // repeated squaring and multiplication.
+    *this = 5;
+    bitmask >>= 1;
+    while (bitmask != 0) {
+      square();
+      if ((exp & bitmask) != 0) *this *= 5;
+      bitmask >>= 1;
+    }
+    *this <<= exp;  // Multiply by pow(2, exp) by shifting.
+  }
+
+  FMT_CONSTEXPR20 void square() {
+    int num_bigits = static_cast<int>(bigits_.size());
+    int num_result_bigits = 2 * num_bigits;
+    basic_memory_buffer<bigit, bigits_capacity> n(std::move(bigits_));
+    bigits_.resize(to_unsigned(num_result_bigits));
+    auto sum = uint128_t();
+    for (int bigit_index = 0; bigit_index < num_bigits; ++bigit_index) {
+      // Compute bigit at position bigit_index of the result by adding
+      // cross-product terms n[i] * n[j] such that i + j == bigit_index.
+      for (int i = 0, j = bigit_index; j >= 0; ++i, --j) {
+        // Most terms are multiplied twice which can be optimized in the future.
+        sum += static_cast<double_bigit>(n[i]) * n[j];
+      }
+      (*this)[bigit_index] = static_cast<bigit>(sum);
+      sum >>= num_bits<bigit>();  // Compute the carry.
+    }
+    // Do the same for the top half.
+    for (int bigit_index = num_bigits; bigit_index < num_result_bigits;
+         ++bigit_index) {
+      for (int j = num_bigits - 1, i = bigit_index - j; i < num_bigits;)
+        sum += static_cast<double_bigit>(n[i++]) * n[j--];
+      (*this)[bigit_index] = static_cast<bigit>(sum);
+      sum >>= num_bits<bigit>();
+    }
+    remove_leading_zeros();
+    exp_ *= 2;
+  }
+
+  // If this bigint has a bigger exponent than other, adds trailing zero to make
+  // exponents equal. This simplifies some operations such as subtraction.
+  FMT_CONSTEXPR20 void align(const bigint& other) {
+    int exp_difference = exp_ - other.exp_;
+    if (exp_difference <= 0) return;
+    int num_bigits = static_cast<int>(bigits_.size());
+    bigits_.resize(to_unsigned(num_bigits + exp_difference));
+    for (int i = num_bigits - 1, j = i + exp_difference; i >= 0; --i, --j)
+      bigits_[j] = bigits_[i];
+    std::uninitialized_fill_n(bigits_.data(), exp_difference, 0);
+    exp_ -= exp_difference;
+  }
+
+  // Divides this bignum by divisor, assigning the remainder to this and
+  // returning the quotient.
+  FMT_CONSTEXPR20 int divmod_assign(const bigint& divisor) {
+    FMT_ASSERT(this != &divisor, "");
+    if (compare(*this, divisor) < 0) return 0;
+    FMT_ASSERT(divisor.bigits_[divisor.bigits_.size() - 1u] != 0, "");
+    align(divisor);
+    int quotient = 0;
+    do {
+      subtract_aligned(divisor);
+      ++quotient;
+    } while (compare(*this, divisor) >= 0);
+    return quotient;
+  }
+};
+
+// format_dragon flags.
+enum dragon {
+  predecessor_closer = 1,
+  fixup = 2,  // Run fixup to correct exp10 which can be off by one.
+  fixed = 4,
+};
+
+// Formats a floating-point number using a variation of the Fixed-Precision
+// Positive Floating-Point Printout ((FPP)^2) algorithm by Steele & White:
+// https://fmt.dev/papers/p372-steele.pdf.
+FMT_CONSTEXPR20 inline void format_dragon(basic_fp<uint128_t> value,
+                                          unsigned flags, int num_digits,
+                                          buffer<char>& buf, int& exp10) {
+  bigint numerator;    // 2 * R in (FPP)^2.
+  bigint denominator;  // 2 * S in (FPP)^2.
+  // lower and upper are differences between value and corresponding boundaries.
+  bigint lower;             // (M^- in (FPP)^2).
+  bigint upper_store;       // upper's value if different from lower.
+  bigint* upper = nullptr;  // (M^+ in (FPP)^2).
+  // Shift numerator and denominator by an extra bit or two (if lower boundary
+  // is closer) to make lower and upper integers. This eliminates multiplication
+  // by 2 during later computations.
+  bool is_predecessor_closer = (flags & dragon::predecessor_closer) != 0;
+  int shift = is_predecessor_closer ? 2 : 1;
+  if (value.e >= 0) {
+    numerator = value.f;
+    numerator <<= value.e + shift;
+    lower = 1;
+    lower <<= value.e;
+    if (is_predecessor_closer) {
+      upper_store = 1;
+      upper_store <<= value.e + 1;
+      upper = &upper_store;
+    }
+    denominator.assign_pow10(exp10);
+    denominator <<= shift;
+  } else if (exp10 < 0) {
+    numerator.assign_pow10(-exp10);
+    lower.assign(numerator);
+    if (is_predecessor_closer) {
+      upper_store.assign(numerator);
+      upper_store <<= 1;
+      upper = &upper_store;
+    }
+    numerator *= value.f;
+    numerator <<= shift;
+    denominator = 1;
+    denominator <<= shift - value.e;
+  } else {
+    numerator = value.f;
+    numerator <<= shift;
+    denominator.assign_pow10(exp10);
+    denominator <<= shift - value.e;
+    lower = 1;
+    if (is_predecessor_closer) {
+      upper_store = 1ULL << 1;
+      upper = &upper_store;
+    }
+  }
+  int even = static_cast<int>((value.f & 1) == 0);
+  if (!upper) upper = &lower;
+  if ((flags & dragon::fixup) != 0) {
+    if (add_compare(numerator, *upper, denominator) + even <= 0) {
+      --exp10;
+      numerator *= 10;
+      if (num_digits < 0) {
+        lower *= 10;
+        if (upper != &lower) *upper *= 10;
+      }
+    }
+    if ((flags & dragon::fixed) != 0) adjust_precision(num_digits, exp10 + 1);
+  }
+  // Invariant: value == (numerator / denominator) * pow(10, exp10).
+  if (num_digits < 0) {
+    // Generate the shortest representation.
+    num_digits = 0;
+    char* data = buf.data();
+    for (;;) {
+      int digit = numerator.divmod_assign(denominator);
+      bool low = compare(numerator, lower) - even < 0;  // numerator <[=] lower.
+      // numerator + upper >[=] pow10:
+      bool high = add_compare(numerator, *upper, denominator) + even > 0;
+      data[num_digits++] = static_cast<char>('0' + digit);
+      if (low || high) {
+        if (!low) {
+          ++data[num_digits - 1];
+        } else if (high) {
+          int result = add_compare(numerator, numerator, denominator);
+          // Round half to even.
+          if (result > 0 || (result == 0 && (digit % 2) != 0))
+            ++data[num_digits - 1];
+        }
+        buf.try_resize(to_unsigned(num_digits));
+        exp10 -= num_digits - 1;
+        return;
+      }
+      numerator *= 10;
+      lower *= 10;
+      if (upper != &lower) *upper *= 10;
+    }
+  }
+  // Generate the given number of digits.
+  exp10 -= num_digits - 1;
+  if (num_digits == 0) {
+    denominator *= 10;
+    auto digit = add_compare(numerator, numerator, denominator) > 0 ? '1' : '0';
+    buf.push_back(digit);
+    return;
+  }
+  buf.try_resize(to_unsigned(num_digits));
+  for (int i = 0; i < num_digits - 1; ++i) {
+    int digit = numerator.divmod_assign(denominator);
+    buf[i] = static_cast<char>('0' + digit);
+    numerator *= 10;
+  }
+  int digit = numerator.divmod_assign(denominator);
+  auto result = add_compare(numerator, numerator, denominator);
+  if (result > 0 || (result == 0 && (digit % 2) != 0)) {
+    if (digit == 9) {
+      const auto overflow = '0' + 10;
+      buf[num_digits - 1] = overflow;
+      // Propagate the carry.
+      for (int i = num_digits - 1; i > 0 && buf[i] == overflow; --i) {
+        buf[i] = '0';
+        ++buf[i - 1];
+      }
+      if (buf[0] == overflow) {
+        buf[0] = '1';
+        ++exp10;
+      }
+      return;
+    }
+    ++digit;
+  }
+  buf[num_digits - 1] = static_cast<char>('0' + digit);
+}
+
+template <typename Float>
+FMT_CONSTEXPR20 auto format_float(Float value, int precision, float_specs specs,
+                                  buffer<char>& buf) -> int {
+  // float is passed as double to reduce the number of instantiations.
+  static_assert(!std::is_same<Float, float>::value, "");
+  FMT_ASSERT(value >= 0, "value is negative");
+  auto converted_value = convert_float(value);
+
+  const bool fixed = specs.format == float_format::fixed;
+  if (value <= 0) {  // <= instead of == to silence a warning.
+    if (precision <= 0 || !fixed) {
+      buf.push_back('0');
+      return 0;
+    }
+    buf.try_resize(to_unsigned(precision));
+    fill_n(buf.data(), precision, '0');
+    return -precision;
+  }
+
+  int exp = 0;
+  bool use_dragon = true;
+  unsigned dragon_flags = 0;
+  if (!is_fast_float<Float>()) {
+    const auto inv_log2_10 = 0.3010299956639812;  // 1 / log2(10)
+    using info = dragonbox::float_info<decltype(converted_value)>;
+    const auto f = basic_fp<typename info::carrier_uint>(converted_value);
+    // Compute exp, an approximate power of 10, such that
+    //   10^(exp - 1) <= value < 10^exp or 10^exp <= value < 10^(exp + 1).
+    // This is based on log10(value) == log2(value) / log2(10) and approximation
+    // of log2(value) by e + num_fraction_bits idea from double-conversion.
+    exp = static_cast<int>(
+        std::ceil((f.e + count_digits<1>(f.f) - 1) * inv_log2_10 - 1e-10));
+    dragon_flags = dragon::fixup;
+  } else if (!is_constant_evaluated() && precision < 0) {
+    // Use Dragonbox for the shortest format.
+    if (specs.binary32) {
+      auto dec = dragonbox::to_decimal(static_cast<float>(value));
+      write<char>(buffer_appender<char>(buf), dec.significand);
+      return dec.exponent;
+    }
+    auto dec = dragonbox::to_decimal(static_cast<double>(value));
+    write<char>(buffer_appender<char>(buf), dec.significand);
+    return dec.exponent;
+  } else {
+    // Use Grisu + Dragon4 for the given precision:
+    // https://www.cs.tufts.edu/~nr/cs257/archive/florian-loitsch/printf.pdf.
+    const int min_exp = -60;  // alpha in Grisu.
+    int cached_exp10 = 0;     // K in Grisu.
+    fp normalized = normalize(fp(converted_value));
+    const auto cached_pow = get_cached_power(
+        min_exp - (normalized.e + fp::num_significand_bits), cached_exp10);
+    normalized = normalized * cached_pow;
+    gen_digits_handler handler{buf.data(), 0, precision, -cached_exp10, fixed};
+    if (grisu_gen_digits(normalized, 1, exp, handler) != digits::error &&
+        !is_constant_evaluated()) {
+      exp += handler.exp10;
+      buf.try_resize(to_unsigned(handler.size));
+      use_dragon = false;
+    } else {
+      exp += handler.size - cached_exp10 - 1;
+      precision = handler.precision;
+    }
+  }
+  if (use_dragon) {
+    auto f = basic_fp<uint128_t>();
+    bool is_predecessor_closer = specs.binary32
+                                     ? f.assign(static_cast<float>(value))
+                                     : f.assign(converted_value);
+    if (is_predecessor_closer) dragon_flags |= dragon::predecessor_closer;
+    if (fixed) dragon_flags |= dragon::fixed;
+    // Limit precision to the maximum possible number of significant digits in
+    // an IEEE754 double because we don't need to generate zeros.
+    const int max_double_digits = 767;
+    if (precision > max_double_digits) precision = max_double_digits;
+    format_dragon(f, dragon_flags, precision, buf, exp);
+  }
+  if (!fixed && !specs.showpoint) {
+    // Remove trailing zeros.
+    auto num_digits = buf.size();
+    while (num_digits > 0 && buf[num_digits - 1] == '0') {
+      --num_digits;
+      ++exp;
+    }
+    buf.try_resize(num_digits);
+  }
+  return exp;
 }
 
 template <typename Char, typename OutputIt, typename T,
-          FMT_ENABLE_IF(std::is_floating_point<T>::value)>
+          FMT_ENABLE_IF(is_floating_point<T>::value)>
 FMT_CONSTEXPR20 auto write(OutputIt out, T value,
                            basic_format_specs<Char> specs, locale_ref loc = {})
     -> OutputIt {
@@ -1995,7 +3200,7 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value,
   }
 
   if (!detail::isfinite(value))
-    return write_nonfinite(out, detail::isinf(value), specs, fspecs);
+    return write_nonfinite(out, detail::isnan(value), specs, fspecs);
 
   if (specs.align == align::numeric && fspecs.sign) {
     auto it = reserve(out, 1);
@@ -2008,7 +3213,7 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value,
   memory_buffer buffer;
   if (fspecs.format == float_format::hex) {
     if (fspecs.sign) buffer.push_back(detail::sign<char>(fspecs.sign));
-    snprintf_float(promote_float(value), specs.precision, fspecs, buffer);
+    snprintf_float(convert_float(value), specs.precision, fspecs, buffer);
     return write_bytes<align::right>(out, {buffer.data(), buffer.size()},
                                      specs);
   }
@@ -2020,28 +3225,23 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value,
       throw_format_error("number is too big");
     else
       ++precision;
+  } else if (fspecs.format != float_format::fixed && precision == 0) {
+    precision = 1;
   }
   if (const_check(std::is_same<T, float>())) fspecs.binary32 = true;
-  if (!is_fast_float<T>()) fspecs.fallback = true;
-  int exp = format_float(promote_float(value), precision, fspecs, buffer);
+  int exp = format_float(convert_float(value), precision, fspecs, buffer);
   fspecs.precision = precision;
-  auto fp = big_decimal_fp{buffer.data(), static_cast<int>(buffer.size()), exp};
-  return write_float(out, fp, specs, fspecs, loc);
+  auto f = big_decimal_fp{buffer.data(), static_cast<int>(buffer.size()), exp};
+  return write_float(out, f, specs, fspecs, loc);
 }
 
 template <typename Char, typename OutputIt, typename T,
           FMT_ENABLE_IF(is_fast_float<T>::value)>
 FMT_CONSTEXPR20 auto write(OutputIt out, T value) -> OutputIt {
-  if (is_constant_evaluated()) {
+  if (is_constant_evaluated())
     return write(out, value, basic_format_specs<Char>());
-  }
-
   if (const_check(!is_supported_floating_point(value))) return out;
 
-  using floaty = conditional_t<std::is_same<T, long double>::value, double, T>;
-  using uint = typename dragonbox::float_info<floaty>::carrier_uint;
-  auto bits = bit_cast<uint>(value);
-
   auto fspecs = float_specs();
   if (detail::signbit(value)) {
     fspecs.sign = sign::minus;
@@ -2049,16 +3249,18 @@ FMT_CONSTEXPR20 auto write(OutputIt out, T value) -> OutputIt {
   }
 
   constexpr auto specs = basic_format_specs<Char>();
+  using floaty = conditional_t<std::is_same<T, long double>::value, double, T>;
+  using uint = typename dragonbox::float_info<floaty>::carrier_uint;
   uint mask = exponent_mask<floaty>();
-  if ((bits & mask) == mask)
-    return write_nonfinite(out, std::isinf(value), specs, fspecs);
+  if ((bit_cast<uint>(value) & mask) == mask)
+    return write_nonfinite(out, std::isnan(value), specs, fspecs);
 
   auto dec = dragonbox::to_decimal(static_cast<floaty>(value));
   return write_float(out, dec, specs, fspecs, {});
 }
 
 template <typename Char, typename OutputIt, typename T,
-          FMT_ENABLE_IF(std::is_floating_point<T>::value &&
+          FMT_ENABLE_IF(is_floating_point<T>::value &&
                         !is_fast_float<T>::value)>
 inline auto write(OutputIt out, T value) -> OutputIt {
   return write(out, value, basic_format_specs<Char>());
@@ -2085,28 +3287,6 @@ constexpr auto write(OutputIt out, const T& value) -> OutputIt {
   return write<Char>(out, to_string_view(value));
 }
 
-template <typename Char, typename OutputIt, typename T,
-          FMT_ENABLE_IF(is_integral<T>::value &&
-                        !std::is_same<T, bool>::value &&
-                        !std::is_same<T, Char>::value)>
-FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
-  auto abs_value = static_cast<uint32_or_64_or_128_t<T>>(value);
-  bool negative = is_negative(value);
-  // Don't do -abs_value since it trips unsigned-integer-overflow sanitizer.
-  if (negative) abs_value = ~abs_value + 1;
-  int num_digits = count_digits(abs_value);
-  auto size = (negative ? 1 : 0) + static_cast<size_t>(num_digits);
-  auto it = reserve(out, size);
-  if (auto ptr = to_pointer<Char>(it, size)) {
-    if (negative) *ptr++ = static_cast<Char>('-');
-    format_decimal<Char>(ptr, abs_value, num_digits);
-    return out;
-  }
-  if (negative) *it++ = static_cast<Char>('-');
-  it = format_decimal<Char>(it, abs_value, num_digits).end;
-  return base_iterator(out, it);
-}
-
 // FMT_ENABLE_IF() condition separated to workaround an MSVC bug.
 template <
     typename Char, typename OutputIt, typename T,
@@ -2116,8 +3296,7 @@ template <
             type::custom_type,
     FMT_ENABLE_IF(check)>
 FMT_CONSTEXPR auto write(OutputIt out, T value) -> OutputIt {
-  return write<Char>(
-      out, static_cast<typename std::underlying_type<T>::type>(value));
+  return write<Char>(out, static_cast<underlying_t<T>>(value));
 }
 
 template <typename Char, typename OutputIt, typename T,
@@ -2155,7 +3334,7 @@ auto write(OutputIt out, const T* value,
            const basic_format_specs<Char>& specs = {}, locale_ref = {})
     -> OutputIt {
   check_pointer_type_spec(specs.type, error_handler());
-  return write_ptr<Char>(out, to_uintptr(value), &specs);
+  return write_ptr<Char>(out, bit_cast<uintptr_t>(value), &specs);
 }
 
 // A write overload that handles implicit conversions.
@@ -2163,7 +3342,7 @@ template <typename Char, typename OutputIt, typename T,
           typename Context = basic_format_context<OutputIt, Char>>
 FMT_CONSTEXPR auto write(OutputIt out, const T& value) -> enable_if_t<
     std::is_class<T>::value && !is_string<T>::value &&
-        !std::is_same<T, Char>::value &&
+        !is_floating_point<T>::value && !std::is_same<T, Char>::value &&
         !std::is_same<const T&,
                       decltype(arg_mapper<Context>().map(value))>::value,
     OutputIt> {
@@ -2356,43 +3535,17 @@ FMT_CONSTEXPR void handle_dynamic_spec(int& value,
   }
 }
 
-#define FMT_STRING_IMPL(s, base, explicit)                                 \
-  [] {                                                                     \
-    /* Use the hidden visibility as a workaround for a GCC bug (#1973). */ \
-    /* Use a macro-like name to avoid shadowing warnings. */               \
-    struct FMT_GCC_VISIBILITY_HIDDEN FMT_COMPILE_STRING : base {           \
-      using char_type = fmt::remove_cvref_t<decltype(s[0])>;               \
-      FMT_MAYBE_UNUSED FMT_CONSTEXPR explicit                              \
-      operator fmt::basic_string_view<char_type>() const {                 \
-        return fmt::detail_exported::compile_string_to_view<char_type>(s); \
-      }                                                                    \
-    };                                                                     \
-    return FMT_COMPILE_STRING();                                           \
-  }()
-
-/**
-  \rst
-  Constructs a compile-time format string from a string literal *s*.
-
-  **Example**::
-
-    // A compile-time error because 'd' is an invalid specifier for strings.
-    std::string s = fmt::format(FMT_STRING("{:d}"), "foo");
-  \endrst
- */
-#define FMT_STRING(s) FMT_STRING_IMPL(s, fmt::compile_string, )
-
 #if FMT_USE_USER_DEFINED_LITERALS
 template <typename Char> struct udl_formatter {
   basic_string_view<Char> str;
 
   template <typename... T>
   auto operator()(T&&... args) const -> std::basic_string<Char> {
-    return vformat(str, fmt::make_args_checked<T...>(str, args...));
+    return vformat(str, fmt::make_format_args<buffer_context<Char>>(args...));
   }
 };
 
-#  if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#  if FMT_USE_NONTYPE_TEMPLATE_ARGS
 template <typename T, typename Char, size_t N,
           fmt::detail_exported::fixed_string<Char, N> Str>
 struct statically_named_arg : view {
@@ -2441,10 +3594,10 @@ auto vformat(const Locale& loc, basic_string_view<Char> format_str,
 using format_func = void (*)(detail::buffer<char>&, int, const char*);
 
 FMT_API void format_error_code(buffer<char>& out, int error_code,
-                               string_view message) FMT_NOEXCEPT;
+                               string_view message) noexcept;
 
 FMT_API void report_error(format_func func, int error_code,
-                          const char* message) FMT_NOEXCEPT;
+                          const char* message) noexcept;
 FMT_END_DETAIL_NAMESPACE
 
 FMT_API auto vsystem_error(int error_code, string_view format_str,
@@ -2490,12 +3643,11 @@ auto system_error(int error_code, format_string<T...> fmt, T&&... args)
   \endrst
  */
 FMT_API void format_system_error(detail::buffer<char>& out, int error_code,
-                                 const char* message) FMT_NOEXCEPT;
+                                 const char* message) noexcept;
 
 // Reports a system error without throwing an exception.
 // Can be used to report errors from destructors.
-FMT_API void report_system_error(int error_code,
-                                 const char* message) FMT_NOEXCEPT;
+FMT_API void report_system_error(int error_code, const char* message) noexcept;
 
 /** Fast integer formatter. */
 class format_int {
@@ -2577,28 +3729,6 @@ formatter<T, Char,
   return detail::write<Char>(ctx.out(), val, specs_, ctx.locale());
 }
 
-#define FMT_FORMAT_AS(Type, Base)                                        \
-  template <typename Char>                                               \
-  struct formatter<Type, Char> : formatter<Base, Char> {                 \
-    template <typename FormatContext>                                    \
-    auto format(Type const& val, FormatContext& ctx) const               \
-        -> decltype(ctx.out()) {                                         \
-      return formatter<Base, Char>::format(static_cast<Base>(val), ctx); \
-    }                                                                    \
-  }
-
-FMT_FORMAT_AS(signed char, int);
-FMT_FORMAT_AS(unsigned char, unsigned);
-FMT_FORMAT_AS(short, int);
-FMT_FORMAT_AS(unsigned short, unsigned);
-FMT_FORMAT_AS(long, long long);
-FMT_FORMAT_AS(unsigned long, unsigned long long);
-FMT_FORMAT_AS(Char*, const Char*);
-FMT_FORMAT_AS(std::basic_string<Char>, basic_string_view<Char>);
-FMT_FORMAT_AS(std::nullptr_t, const void*);
-FMT_FORMAT_AS(detail::byte, unsigned char);
-FMT_FORMAT_AS(detail::std_string_view<Char>, basic_string_view<Char>);
-
 template <typename Char>
 struct formatter<void*, Char> : formatter<const void*, Char> {
   template <typename FormatContext>
@@ -2688,6 +3818,28 @@ template <typename T> auto ptr(const std::shared_ptr<T>& p) -> const void* {
   return p.get();
 }
 
+/**
+  \rst
+  Converts ``e`` to the underlying type.
+
+  **Example**::
+
+    enum class color { red, green, blue };
+    auto s = fmt::format("{}", fmt::underlying(color::red));
+  \endrst
+ */
+template <typename Enum>
+constexpr auto underlying(Enum e) noexcept -> underlying_t<Enum> {
+  return static_cast<underlying_t<Enum>>(e);
+}
+
+namespace enums {
+template <typename Enum, FMT_ENABLE_IF(std::is_enum<Enum>::value)>
+constexpr auto format_as(Enum e) noexcept -> underlying_t<Enum> {
+  return static_cast<underlying_t<Enum>>(e);
+}
+}  // namespace enums
+
 class bytes {
  private:
   string_view data_;
@@ -2778,9 +3930,6 @@ struct join_view : detail::view {
       : begin(b), end(e), sep(s) {}
 };
 
-template <typename It, typename Sentinel, typename Char>
-using arg_join FMT_DEPRECATED_ALIAS = join_view<It, Sentinel, Char>;
-
 template <typename It, typename Sentinel, typename Char>
 struct formatter<join_view<It, Sentinel, Char>, Char> {
  private:
@@ -2818,8 +3967,8 @@ struct formatter<join_view<It, Sentinel, Char>, Char> {
   }
 
   template <typename FormatContext>
-  auto format(const join_view<It, Sentinel, Char>& value, FormatContext& ctx)
-      -> decltype(ctx.out()) {
+  auto format(const join_view<It, Sentinel, Char>& value,
+              FormatContext& ctx) const -> decltype(ctx.out()) {
     auto it = value.begin;
     auto out = ctx.out();
     if (it != value.end) {
@@ -2936,9 +4085,10 @@ void vformat_to(
     basic_format_parse_context<Char> parse_context;
     buffer_context<Char> context;
 
-    format_handler(buffer_appender<Char> out, basic_string_view<Char> str,
-                   basic_format_args<buffer_context<Char>> args, locale_ref loc)
-        : parse_context(str), context(out, args, loc) {}
+    format_handler(buffer_appender<Char> p_out, basic_string_view<Char> str,
+                   basic_format_args<buffer_context<Char>> p_args,
+                   locale_ref p_loc)
+        : parse_context(str), context(p_out, p_args, p_loc) {}
 
     void on_text(const Char* begin, const Char* end) {
       auto text = basic_string_view<Char>(begin, to_unsigned(end - begin));
@@ -2995,20 +4145,6 @@ extern template FMT_API auto thousands_sep_impl<wchar_t>(locale_ref)
     -> thousands_sep_result<wchar_t>;
 extern template FMT_API auto decimal_point_impl(locale_ref) -> char;
 extern template FMT_API auto decimal_point_impl(locale_ref) -> wchar_t;
-extern template auto format_float<double>(double value, int precision,
-                                          float_specs specs, buffer<char>& buf)
-    -> int;
-extern template auto format_float<long double>(long double value, int precision,
-                                               float_specs specs,
-                                               buffer<char>& buf) -> int;
-void snprintf_float(float, int, float_specs, buffer<char>&) = delete;
-extern template auto snprintf_float<double>(double value, int precision,
-                                            float_specs specs,
-                                            buffer<char>& buf) -> int;
-extern template auto snprintf_float<long double>(long double value,
-                                                 int precision,
-                                                 float_specs specs,
-                                                 buffer<char>& buf) -> int;
 #endif  // FMT_HEADER_ONLY
 
 FMT_END_DETAIL_NAMESPACE
@@ -3025,25 +4161,16 @@ inline namespace literals {
     fmt::print("Elapsed time: {s:.2f} seconds", "s"_a=1.23);
   \endrst
  */
-#  if FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
-template <detail_exported::fixed_string Str>
-constexpr auto operator""_a()
-    -> detail::udl_arg<remove_cvref_t<decltype(Str.data[0])>,
-                       sizeof(Str.data) / sizeof(decltype(Str.data[0])), Str> {
-  return {};
+#  if FMT_USE_NONTYPE_TEMPLATE_ARGS
+template <detail_exported::fixed_string Str> constexpr auto operator""_a() {
+  using char_t = remove_cvref_t<decltype(Str.data[0])>;
+  return detail::udl_arg<char_t, sizeof(Str.data) / sizeof(char_t), Str>();
 }
 #  else
 constexpr auto operator"" _a(const char* s, size_t) -> detail::udl_arg<char> {
   return {s};
 }
 #  endif
-
-// DEPRECATED!
-// User-defined literal equivalent of fmt::format.
-FMT_DEPRECATED constexpr auto operator"" _format(const char* s, size_t n)
-    -> detail::udl_formatter<char> {
-  return {{s, n}};
-}
 }  // namespace literals
 #endif  // FMT_USE_USER_DEFINED_LITERALS
 
@@ -3060,14 +4187,6 @@ inline auto format(const Locale& loc, format_string<T...> fmt, T&&... args)
   return vformat(loc, string_view(fmt), fmt::make_format_args(args...));
 }
 
-template <typename... T, size_t SIZE, typename Allocator>
-FMT_DEPRECATED auto format_to(basic_memory_buffer<char, SIZE, Allocator>& buf,
-                              format_string<T...> fmt, T&&... args)
-    -> appender {
-  detail::vformat_to(buf, string_view(fmt), fmt::make_format_args(args...));
-  return appender(buf);
-}
-
 template <typename OutputIt, typename Locale,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, char>::value&&
                             detail::is_locale<Locale>::value)>
@@ -3090,10 +4209,6 @@ FMT_INLINE auto format_to(OutputIt out, const Locale& loc,
 FMT_MODULE_EXPORT_END
 FMT_END_NAMESPACE
 
-#ifdef FMT_DEPRECATED_INCLUDE_XCHAR
-#  include "xchar.h"
-#endif
-
 #ifdef FMT_HEADER_ONLY
 #  define FMT_FUNC inline
 #  include "format-inl.h"
diff --git a/src/fmt/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..c3cdd4a61b 100644
--- a/src/fmt/ostream.h
+++ b/src/fmt/ostream.h
@@ -8,7 +8,14 @@
 #ifndef FMT_OSTREAM_H_
 #define FMT_OSTREAM_H_
 
+#include <fstream>
 #include <ostream>
+#if defined(_WIN32) && defined(__GLIBCXX__)
+#  include <ext/stdio_filebuf.h>
+#  include <ext/stdio_sync_filebuf.h>
+#elif defined(_WIN32) && defined(_LIBCPP_VERSION)
+#  include <__std_stream>
+#endif
 
 #include "format.h"
 
@@ -45,11 +52,58 @@ struct is_streamable<
     enable_if_t<
         std::is_arithmetic<T>::value || std::is_array<T>::value ||
         std::is_pointer<T>::value || std::is_same<T, char8_type>::value ||
-        std::is_same<T, std::basic_string<Char>>::value ||
+        std::is_convertible<T, fmt::basic_string_view<Char>>::value ||
         std::is_same<T, std_string_view<Char>>::value ||
         (std::is_convertible<T, int>::value && !std::is_enum<T>::value)>>
     : std::false_type {};
 
+// Generate a unique explicit instantion in every translation unit using a tag
+// type in an anonymous namespace.
+namespace {
+struct file_access_tag {};
+}  // namespace
+template <class Tag, class BufType, FILE* BufType::*FileMemberPtr>
+class file_access {
+  friend auto get_file(BufType& obj) -> FILE* { return obj.*FileMemberPtr; }
+};
+
+#if FMT_MSC_VERSION
+template class file_access<file_access_tag, std::filebuf,
+                           &std::filebuf::_Myfile>;
+auto get_file(std::filebuf&) -> FILE*;
+#elif defined(_WIN32) && defined(_LIBCPP_VERSION)
+template class file_access<file_access_tag, std::__stdoutbuf<char>,
+                           &std::__stdoutbuf<char>::__file_>;
+auto get_file(std::__stdoutbuf<char>&) -> FILE*;
+#endif
+
+inline bool write_ostream_unicode(std::ostream& os, fmt::string_view data) {
+#if FMT_MSC_VERSION
+  if (auto* buf = dynamic_cast<std::filebuf*>(os.rdbuf()))
+    if (FILE* f = get_file(*buf)) return write_console(f, data);
+#elif defined(_WIN32) && defined(__GLIBCXX__)
+  auto* rdbuf = os.rdbuf();
+  FILE* c_file;
+  if (auto* fbuf = dynamic_cast<__gnu_cxx::stdio_sync_filebuf<char>*>(rdbuf))
+    c_file = fbuf->file();
+  else if (auto* fbuf = dynamic_cast<__gnu_cxx::stdio_filebuf<char>*>(rdbuf))
+    c_file = fbuf->file();
+  else
+    return false;
+  if (c_file) return write_console(c_file, data);
+#elif defined(_WIN32) && defined(_LIBCPP_VERSION)
+  if (auto* buf = dynamic_cast<std::__stdoutbuf<char>*>(os.rdbuf()))
+    if (FILE* f = get_file(*buf)) return write_console(f, data);
+#else
+  ignore_unused(os, data);
+#endif
+  return false;
+}
+inline bool write_ostream_unicode(std::wostream&,
+                                  fmt::basic_string_view<wchar_t>) {
+  return false;
+}
+
 // Write the content of buf to os.
 // It is a separate function rather than a part of vprint to simplify testing.
 template <typename Char>
@@ -76,41 +130,79 @@ void format_value(buffer<Char>& buf, const T& value,
 #endif
   output << value;
   output.exceptions(std::ios_base::failbit | std::ios_base::badbit);
-  buf.try_resize(buf.size());
 }
 
-// Formats an object of type T that has an overloaded ostream operator<<.
-template <typename T, typename Char>
-struct fallback_formatter<T, Char, enable_if_t<is_streamable<T, Char>::value>>
-    : private formatter<basic_string_view<Char>, Char> {
-  using formatter<basic_string_view<Char>, Char>::parse;
+template <typename T> struct streamed_view { const T& value; };
 
-  template <typename OutputIt>
-  auto format(const T& value, basic_format_context<OutputIt, Char>& ctx)
+}  // namespace detail
+
+// Formats an object of type T that has an overloaded ostream operator<<.
+template <typename Char>
+struct basic_ostream_formatter : formatter<basic_string_view<Char>, Char> {
+  void set_debug_format() = delete;
+
+  template <typename T, typename OutputIt>
+  auto format(const T& value, basic_format_context<OutputIt, Char>& ctx) const
       -> OutputIt {
     auto buffer = basic_memory_buffer<Char>();
     format_value(buffer, value, ctx.locale());
     return formatter<basic_string_view<Char>, Char>::format(
         {buffer.data(), buffer.size()}, ctx);
   }
+};
 
-  // DEPRECATED!
+using ostream_formatter = basic_ostream_formatter<char>;
+
+template <typename T, typename Char>
+struct formatter<detail::streamed_view<T>, Char>
+    : basic_ostream_formatter<Char> {
   template <typename OutputIt>
-  auto format(const T& value, basic_printf_context<OutputIt, Char>& ctx)
-      -> OutputIt {
-    auto buffer = basic_memory_buffer<Char>();
-    format_value(buffer, value, ctx.locale());
-    return std::copy(buffer.begin(), buffer.end(), ctx.out());
+  auto format(detail::streamed_view<T> view,
+              basic_format_context<OutputIt, Char>& ctx) const -> OutputIt {
+    return basic_ostream_formatter<Char>::format(view.value, ctx);
   }
 };
+
+/**
+  \rst
+  Returns a view that formats `value` via an ostream ``operator<<``.
+
+  **Example**::
+
+    fmt::print("Current thread id: {}\n",
+               fmt::streamed(std::this_thread::get_id()));
+  \endrst
+ */
+template <typename T>
+auto streamed(const T& value) -> detail::streamed_view<T> {
+  return {value};
+}
+
+namespace detail {
+
+// Formats an object of type T that has an overloaded ostream operator<<.
+template <typename T, typename Char>
+struct fallback_formatter<T, Char, enable_if_t<is_streamable<T, Char>::value>>
+    : basic_ostream_formatter<Char> {
+  using basic_ostream_formatter<Char>::format;
+};
+
+inline void vprint_directly(std::ostream& os, string_view format_str,
+                            format_args args) {
+  auto buffer = memory_buffer();
+  detail::vformat_to(buffer, format_str, args);
+  detail::write_buffer(os, buffer);
+}
+
 }  // namespace detail
 
-FMT_MODULE_EXPORT
-template <typename Char>
-void vprint(std::basic_ostream<Char>& os, basic_string_view<Char> format_str,
+FMT_MODULE_EXPORT template <typename Char>
+void vprint(std::basic_ostream<Char>& os,
+            basic_string_view<type_identity_t<Char>> format_str,
             basic_format_args<buffer_context<type_identity_t<Char>>> args) {
   auto buffer = basic_memory_buffer<Char>();
   detail::vformat_to(buffer, format_str, args);
+  if (detail::write_ostream_unicode(os, {buffer.data(), buffer.size()})) return;
   detail::write_buffer(os, buffer);
 }
 
@@ -123,13 +215,23 @@ void vprint(std::basic_ostream<Char>& os, basic_string_view<Char> format_str,
     fmt::print(cerr, "Don't {}!", "panic");
   \endrst
  */
-FMT_MODULE_EXPORT
-template <typename S, typename... Args,
-          typename Char = enable_if_t<detail::is_string<S>::value, char_t<S>>>
-void print(std::basic_ostream<Char>& os, const S& format_str, Args&&... args) {
-  vprint(os, to_string_view(format_str),
-         fmt::make_args_checked<Args...>(format_str, args...));
+FMT_MODULE_EXPORT template <typename... T>
+void print(std::ostream& os, format_string<T...> fmt, T&&... args) {
+  const auto& vargs = fmt::make_format_args(args...);
+  if (detail::is_utf8())
+    vprint(os, fmt, vargs);
+  else
+    detail::vprint_directly(os, fmt, vargs);
 }
+
+FMT_MODULE_EXPORT
+template <typename... Args>
+void print(std::wostream& os,
+           basic_format_string<wchar_t, type_identity_t<Args>...> fmt,
+           Args&&... args) {
+  vprint(os, fmt, fmt::make_format_args<buffer_context<wchar_t>>(args...));
+}
+
 FMT_END_NAMESPACE
 
 #endif  // FMT_OSTREAM_H_
diff --git a/src/fmt/printf.h b/src/fmt/printf.h
index 19d550f6cf..70a592dc26 100644
--- a/src/fmt/printf.h
+++ b/src/fmt/printf.h
@@ -10,7 +10,6 @@
 
 #include <algorithm>  // std::max
 #include <limits>     // std::numeric_limits
-#include <ostream>
 
 #include "format.h"
 
@@ -561,7 +560,7 @@ inline auto vsprintf(
     basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
     -> std::basic_string<Char> {
   basic_memory_buffer<Char> buffer;
-  vprintf(buffer, to_string_view(fmt), args);
+  vprintf(buffer, detail::to_string_view(fmt), args);
   return to_string(buffer);
 }
 
@@ -578,7 +577,8 @@ template <typename S, typename... T,
           typename Char = enable_if_t<detail::is_string<S>::value, char_t<S>>>
 inline auto sprintf(const S& fmt, const T&... args) -> std::basic_string<Char> {
   using context = basic_printf_context_t<Char>;
-  return vsprintf(to_string_view(fmt), fmt::make_format_args<context>(args...));
+  return vsprintf(detail::to_string_view(fmt),
+                  fmt::make_format_args<context>(args...));
 }
 
 template <typename S, typename Char = char_t<S>>
@@ -587,7 +587,7 @@ inline auto vfprintf(
     basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
     -> int {
   basic_memory_buffer<Char> buffer;
-  vprintf(buffer, to_string_view(fmt), args);
+  vprintf(buffer, detail::to_string_view(fmt), args);
   size_t size = buffer.size();
   return std::fwrite(buffer.data(), sizeof(Char), size, f) < size
              ? -1
@@ -606,7 +606,7 @@ inline auto vfprintf(
 template <typename S, typename... T, typename Char = char_t<S>>
 inline auto fprintf(std::FILE* f, const S& fmt, const T&... args) -> int {
   using context = basic_printf_context_t<Char>;
-  return vfprintf(f, to_string_view(fmt),
+  return vfprintf(f, detail::to_string_view(fmt),
                   fmt::make_format_args<context>(args...));
 }
 
@@ -615,7 +615,7 @@ inline auto vprintf(
     const S& fmt,
     basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
     -> int {
-  return vfprintf(stdout, to_string_view(fmt), args);
+  return vfprintf(stdout, detail::to_string_view(fmt), args);
 }
 
 /**
@@ -630,27 +630,10 @@ inline auto vprintf(
 template <typename S, typename... T, FMT_ENABLE_IF(detail::is_string<S>::value)>
 inline auto printf(const S& fmt, const T&... args) -> int {
   return vprintf(
-      to_string_view(fmt),
+      detail::to_string_view(fmt),
       fmt::make_format_args<basic_printf_context_t<char_t<S>>>(args...));
 }
 
-template <typename S, typename Char = char_t<S>>
-FMT_DEPRECATED auto vfprintf(
-    std::basic_ostream<Char>& os, const S& fmt,
-    basic_format_args<basic_printf_context_t<type_identity_t<Char>>> args)
-    -> int {
-  basic_memory_buffer<Char> buffer;
-  vprintf(buffer, to_string_view(fmt), args);
-  os.write(buffer.data(), static_cast<std::streamsize>(buffer.size()));
-  return static_cast<int>(buffer.size());
-}
-template <typename S, typename... T, typename Char = char_t<S>>
-FMT_DEPRECATED auto fprintf(std::basic_ostream<Char>& os, const S& fmt,
-                            const T&... args) -> int {
-  return vfprintf(os, to_string_view(fmt),
-                  fmt::make_format_args<basic_printf_context_t<Char>>(args...));
-}
-
 FMT_MODULE_EXPORT_END
 FMT_END_NAMESPACE
 
diff --git a/src/fmt/ranges.h b/src/fmt/ranges.h
index eb9fb8a92d..dea7d60dd6 100644
--- a/src/fmt/ranges.h
+++ b/src/fmt/ranges.h
@@ -55,7 +55,7 @@ template <typename T> class is_std_string_like {
   template <typename> static void check(...);
 
  public:
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       is_string<T>::value ||
       std::is_convertible<T, std_string_view<char>>::value ||
       !std::is_void<decltype(check<T>(nullptr))>::value;
@@ -70,9 +70,9 @@ template <typename T> class is_map {
 
  public:
 #ifdef FMT_FORMAT_MAP_AS_LIST
-  static FMT_CONSTEXPR_DECL const bool value = false;
+  static constexpr const bool value = false;
 #else
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value;
 #endif
 };
@@ -83,9 +83,9 @@ template <typename T> class is_set {
 
  public:
 #ifdef FMT_FORMAT_SET_AS_LIST
-  static FMT_CONSTEXPR_DECL const bool value = false;
+  static constexpr const bool value = false;
 #else
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value && !is_map<T>::value;
 #endif
 };
@@ -94,7 +94,7 @@ template <typename... Ts> struct conditional_helper {};
 
 template <typename T, typename _ = void> struct is_range_ : std::false_type {};
 
-#if !FMT_MSC_VER || FMT_MSC_VER > 1800
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION > 1800
 
 #  define FMT_DECLTYPE_RETURN(val)  \
     ->decltype(val) { return val; } \
@@ -174,12 +174,12 @@ template <typename T> class is_tuple_like_ {
   template <typename> static void check(...);
 
  public:
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       !std::is_void<decltype(check<T>(nullptr))>::value;
 };
 
 // Check for integer_sequence
-#if defined(__cpp_lib_integer_sequence) || FMT_MSC_VER >= 1900
+#if defined(__cpp_lib_integer_sequence) || FMT_MSC_VERSION >= 1900
 template <typename T, T... N>
 using integer_sequence = std::integer_sequence<T, N...>;
 template <size_t... N> using index_sequence = std::index_sequence<N...>;
@@ -202,8 +202,33 @@ template <size_t N>
 using make_index_sequence = make_integer_sequence<size_t, N>;
 #endif
 
+template <typename T>
+using tuple_index_sequence = make_index_sequence<std::tuple_size<T>::value>;
+
+template <typename T, typename C, bool = is_tuple_like_<T>::value>
+class is_tuple_formattable_ {
+ public:
+  static constexpr const bool value = false;
+};
+template <typename T, typename C> class is_tuple_formattable_<T, C, true> {
+  template <std::size_t... I>
+  static std::true_type check2(index_sequence<I...>,
+                               integer_sequence<bool, (I == I)...>);
+  static std::false_type check2(...);
+  template <std::size_t... I>
+  static decltype(check2(
+      index_sequence<I...>{},
+      integer_sequence<
+          bool, (is_formattable<typename std::tuple_element<I, T>::type,
+                                C>::value)...>{})) check(index_sequence<I...>);
+
+ public:
+  static constexpr const bool value =
+      decltype(check(tuple_index_sequence<T>{}))::value;
+};
+
 template <class Tuple, class F, size_t... Is>
-void for_each(index_sequence<Is...>, Tuple&& tup, F&& f) FMT_NOEXCEPT {
+void for_each(index_sequence<Is...>, Tuple&& tup, F&& f) noexcept {
   using std::get;
   // using free function get<I>(T) now.
   const int _[] = {0, ((void)f(get<Is>(tup)), 0)...};
@@ -221,9 +246,36 @@ template <class Tuple, class F> void for_each(Tuple&& tup, F&& f) {
   for_each(indexes, std::forward<Tuple>(tup), std::forward<F>(f));
 }
 
+#if FMT_MSC_VERSION && FMT_MSC_VERSION < 1920
+// Older MSVC doesn't get the reference type correctly for arrays.
+template <typename R> struct range_reference_type_impl {
+  using type = decltype(*detail::range_begin(std::declval<R&>()));
+};
+
+template <typename T, std::size_t N> struct range_reference_type_impl<T[N]> {
+  using type = T&;
+};
+
+template <typename T>
+using range_reference_type = typename range_reference_type_impl<T>::type;
+#else
 template <typename Range>
-using value_type =
-    remove_cvref_t<decltype(*detail::range_begin(std::declval<Range>()))>;
+using range_reference_type =
+    decltype(*detail::range_begin(std::declval<Range&>()));
+#endif
+
+// We don't use the Range's value_type for anything, but we do need the Range's
+// reference type, with cv-ref stripped.
+template <typename Range>
+using uncvref_type = remove_cvref_t<range_reference_type<Range>>;
+
+template <typename Range>
+using uncvref_first_type =
+    remove_cvref_t<decltype(std::declval<range_reference_type<Range>>().first)>;
+
+template <typename Range>
+using uncvref_second_type = remove_cvref_t<
+    decltype(std::declval<range_reference_type<Range>>().second)>;
 
 template <typename OutputIt> OutputIt write_delimiter(OutputIt out) {
   *out++ = ',';
@@ -231,286 +283,9 @@ template <typename OutputIt> OutputIt write_delimiter(OutputIt out) {
   return out;
 }
 
-struct singleton {
-  unsigned char upper;
-  unsigned char lower_count;
-};
-
-inline auto is_printable(uint16_t x, const singleton* singletons,
-                         size_t singletons_size,
-                         const unsigned char* singleton_lowers,
-                         const unsigned char* normal, size_t normal_size)
-    -> bool {
-  auto upper = x >> 8;
-  auto lower_start = 0;
-  for (size_t i = 0; i < singletons_size; ++i) {
-    auto s = singletons[i];
-    auto lower_end = lower_start + s.lower_count;
-    if (upper < s.upper) break;
-    if (upper == s.upper) {
-      for (auto j = lower_start; j < lower_end; ++j) {
-        if (singleton_lowers[j] == (x & 0xff)) return false;
-      }
-    }
-    lower_start = lower_end;
-  }
-
-  auto xsigned = static_cast<int>(x);
-  auto current = true;
-  for (size_t i = 0; i < normal_size; ++i) {
-    auto v = static_cast<int>(normal[i]);
-    auto len = (v & 0x80) != 0 ? (v & 0x7f) << 8 | normal[++i] : v;
-    xsigned -= len;
-    if (xsigned < 0) break;
-    current = !current;
-  }
-  return current;
-}
-
-// Returns true iff the code point cp is printable.
-// This code is generated by support/printable.py.
-inline auto is_printable(uint32_t cp) -> bool {
-  static constexpr singleton singletons0[] = {
-      {0x00, 1},  {0x03, 5},  {0x05, 6},  {0x06, 3},  {0x07, 6},  {0x08, 8},
-      {0x09, 17}, {0x0a, 28}, {0x0b, 25}, {0x0c, 20}, {0x0d, 16}, {0x0e, 13},
-      {0x0f, 4},  {0x10, 3},  {0x12, 18}, {0x13, 9},  {0x16, 1},  {0x17, 5},
-      {0x18, 2},  {0x19, 3},  {0x1a, 7},  {0x1c, 2},  {0x1d, 1},  {0x1f, 22},
-      {0x20, 3},  {0x2b, 3},  {0x2c, 2},  {0x2d, 11}, {0x2e, 1},  {0x30, 3},
-      {0x31, 2},  {0x32, 1},  {0xa7, 2},  {0xa9, 2},  {0xaa, 4},  {0xab, 8},
-      {0xfa, 2},  {0xfb, 5},  {0xfd, 4},  {0xfe, 3},  {0xff, 9},
-  };
-  static constexpr unsigned char singletons0_lower[] = {
-      0xad, 0x78, 0x79, 0x8b, 0x8d, 0xa2, 0x30, 0x57, 0x58, 0x8b, 0x8c, 0x90,
-      0x1c, 0x1d, 0xdd, 0x0e, 0x0f, 0x4b, 0x4c, 0xfb, 0xfc, 0x2e, 0x2f, 0x3f,
-      0x5c, 0x5d, 0x5f, 0xb5, 0xe2, 0x84, 0x8d, 0x8e, 0x91, 0x92, 0xa9, 0xb1,
-      0xba, 0xbb, 0xc5, 0xc6, 0xc9, 0xca, 0xde, 0xe4, 0xe5, 0xff, 0x00, 0x04,
-      0x11, 0x12, 0x29, 0x31, 0x34, 0x37, 0x3a, 0x3b, 0x3d, 0x49, 0x4a, 0x5d,
-      0x84, 0x8e, 0x92, 0xa9, 0xb1, 0xb4, 0xba, 0xbb, 0xc6, 0xca, 0xce, 0xcf,
-      0xe4, 0xe5, 0x00, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
-      0x3b, 0x45, 0x46, 0x49, 0x4a, 0x5e, 0x64, 0x65, 0x84, 0x91, 0x9b, 0x9d,
-      0xc9, 0xce, 0xcf, 0x0d, 0x11, 0x29, 0x45, 0x49, 0x57, 0x64, 0x65, 0x8d,
-      0x91, 0xa9, 0xb4, 0xba, 0xbb, 0xc5, 0xc9, 0xdf, 0xe4, 0xe5, 0xf0, 0x0d,
-      0x11, 0x45, 0x49, 0x64, 0x65, 0x80, 0x84, 0xb2, 0xbc, 0xbe, 0xbf, 0xd5,
-      0xd7, 0xf0, 0xf1, 0x83, 0x85, 0x8b, 0xa4, 0xa6, 0xbe, 0xbf, 0xc5, 0xc7,
-      0xce, 0xcf, 0xda, 0xdb, 0x48, 0x98, 0xbd, 0xcd, 0xc6, 0xce, 0xcf, 0x49,
-      0x4e, 0x4f, 0x57, 0x59, 0x5e, 0x5f, 0x89, 0x8e, 0x8f, 0xb1, 0xb6, 0xb7,
-      0xbf, 0xc1, 0xc6, 0xc7, 0xd7, 0x11, 0x16, 0x17, 0x5b, 0x5c, 0xf6, 0xf7,
-      0xfe, 0xff, 0x80, 0x0d, 0x6d, 0x71, 0xde, 0xdf, 0x0e, 0x0f, 0x1f, 0x6e,
-      0x6f, 0x1c, 0x1d, 0x5f, 0x7d, 0x7e, 0xae, 0xaf, 0xbb, 0xbc, 0xfa, 0x16,
-      0x17, 0x1e, 0x1f, 0x46, 0x47, 0x4e, 0x4f, 0x58, 0x5a, 0x5c, 0x5e, 0x7e,
-      0x7f, 0xb5, 0xc5, 0xd4, 0xd5, 0xdc, 0xf0, 0xf1, 0xf5, 0x72, 0x73, 0x8f,
-      0x74, 0x75, 0x96, 0x2f, 0x5f, 0x26, 0x2e, 0x2f, 0xa7, 0xaf, 0xb7, 0xbf,
-      0xc7, 0xcf, 0xd7, 0xdf, 0x9a, 0x40, 0x97, 0x98, 0x30, 0x8f, 0x1f, 0xc0,
-      0xc1, 0xce, 0xff, 0x4e, 0x4f, 0x5a, 0x5b, 0x07, 0x08, 0x0f, 0x10, 0x27,
-      0x2f, 0xee, 0xef, 0x6e, 0x6f, 0x37, 0x3d, 0x3f, 0x42, 0x45, 0x90, 0x91,
-      0xfe, 0xff, 0x53, 0x67, 0x75, 0xc8, 0xc9, 0xd0, 0xd1, 0xd8, 0xd9, 0xe7,
-      0xfe, 0xff,
-  };
-  static constexpr singleton singletons1[] = {
-      {0x00, 6},  {0x01, 1}, {0x03, 1},  {0x04, 2}, {0x08, 8},  {0x09, 2},
-      {0x0a, 5},  {0x0b, 2}, {0x0e, 4},  {0x10, 1}, {0x11, 2},  {0x12, 5},
-      {0x13, 17}, {0x14, 1}, {0x15, 2},  {0x17, 2}, {0x19, 13}, {0x1c, 5},
-      {0x1d, 8},  {0x24, 1}, {0x6a, 3},  {0x6b, 2}, {0xbc, 2},  {0xd1, 2},
-      {0xd4, 12}, {0xd5, 9}, {0xd6, 2},  {0xd7, 2}, {0xda, 1},  {0xe0, 5},
-      {0xe1, 2},  {0xe8, 2}, {0xee, 32}, {0xf0, 4}, {0xf8, 2},  {0xf9, 2},
-      {0xfa, 2},  {0xfb, 1},
-  };
-  static constexpr unsigned char singletons1_lower[] = {
-      0x0c, 0x27, 0x3b, 0x3e, 0x4e, 0x4f, 0x8f, 0x9e, 0x9e, 0x9f, 0x06, 0x07,
-      0x09, 0x36, 0x3d, 0x3e, 0x56, 0xf3, 0xd0, 0xd1, 0x04, 0x14, 0x18, 0x36,
-      0x37, 0x56, 0x57, 0x7f, 0xaa, 0xae, 0xaf, 0xbd, 0x35, 0xe0, 0x12, 0x87,
-      0x89, 0x8e, 0x9e, 0x04, 0x0d, 0x0e, 0x11, 0x12, 0x29, 0x31, 0x34, 0x3a,
-      0x45, 0x46, 0x49, 0x4a, 0x4e, 0x4f, 0x64, 0x65, 0x5c, 0xb6, 0xb7, 0x1b,
-      0x1c, 0x07, 0x08, 0x0a, 0x0b, 0x14, 0x17, 0x36, 0x39, 0x3a, 0xa8, 0xa9,
-      0xd8, 0xd9, 0x09, 0x37, 0x90, 0x91, 0xa8, 0x07, 0x0a, 0x3b, 0x3e, 0x66,
-      0x69, 0x8f, 0x92, 0x6f, 0x5f, 0xee, 0xef, 0x5a, 0x62, 0x9a, 0x9b, 0x27,
-      0x28, 0x55, 0x9d, 0xa0, 0xa1, 0xa3, 0xa4, 0xa7, 0xa8, 0xad, 0xba, 0xbc,
-      0xc4, 0x06, 0x0b, 0x0c, 0x15, 0x1d, 0x3a, 0x3f, 0x45, 0x51, 0xa6, 0xa7,
-      0xcc, 0xcd, 0xa0, 0x07, 0x19, 0x1a, 0x22, 0x25, 0x3e, 0x3f, 0xc5, 0xc6,
-      0x04, 0x20, 0x23, 0x25, 0x26, 0x28, 0x33, 0x38, 0x3a, 0x48, 0x4a, 0x4c,
-      0x50, 0x53, 0x55, 0x56, 0x58, 0x5a, 0x5c, 0x5e, 0x60, 0x63, 0x65, 0x66,
-      0x6b, 0x73, 0x78, 0x7d, 0x7f, 0x8a, 0xa4, 0xaa, 0xaf, 0xb0, 0xc0, 0xd0,
-      0xae, 0xaf, 0x79, 0xcc, 0x6e, 0x6f, 0x93,
-  };
-  static constexpr unsigned char normal0[] = {
-      0x00, 0x20, 0x5f, 0x22, 0x82, 0xdf, 0x04, 0x82, 0x44, 0x08, 0x1b, 0x04,
-      0x06, 0x11, 0x81, 0xac, 0x0e, 0x80, 0xab, 0x35, 0x28, 0x0b, 0x80, 0xe0,
-      0x03, 0x19, 0x08, 0x01, 0x04, 0x2f, 0x04, 0x34, 0x04, 0x07, 0x03, 0x01,
-      0x07, 0x06, 0x07, 0x11, 0x0a, 0x50, 0x0f, 0x12, 0x07, 0x55, 0x07, 0x03,
-      0x04, 0x1c, 0x0a, 0x09, 0x03, 0x08, 0x03, 0x07, 0x03, 0x02, 0x03, 0x03,
-      0x03, 0x0c, 0x04, 0x05, 0x03, 0x0b, 0x06, 0x01, 0x0e, 0x15, 0x05, 0x3a,
-      0x03, 0x11, 0x07, 0x06, 0x05, 0x10, 0x07, 0x57, 0x07, 0x02, 0x07, 0x15,
-      0x0d, 0x50, 0x04, 0x43, 0x03, 0x2d, 0x03, 0x01, 0x04, 0x11, 0x06, 0x0f,
-      0x0c, 0x3a, 0x04, 0x1d, 0x25, 0x5f, 0x20, 0x6d, 0x04, 0x6a, 0x25, 0x80,
-      0xc8, 0x05, 0x82, 0xb0, 0x03, 0x1a, 0x06, 0x82, 0xfd, 0x03, 0x59, 0x07,
-      0x15, 0x0b, 0x17, 0x09, 0x14, 0x0c, 0x14, 0x0c, 0x6a, 0x06, 0x0a, 0x06,
-      0x1a, 0x06, 0x59, 0x07, 0x2b, 0x05, 0x46, 0x0a, 0x2c, 0x04, 0x0c, 0x04,
-      0x01, 0x03, 0x31, 0x0b, 0x2c, 0x04, 0x1a, 0x06, 0x0b, 0x03, 0x80, 0xac,
-      0x06, 0x0a, 0x06, 0x21, 0x3f, 0x4c, 0x04, 0x2d, 0x03, 0x74, 0x08, 0x3c,
-      0x03, 0x0f, 0x03, 0x3c, 0x07, 0x38, 0x08, 0x2b, 0x05, 0x82, 0xff, 0x11,
-      0x18, 0x08, 0x2f, 0x11, 0x2d, 0x03, 0x20, 0x10, 0x21, 0x0f, 0x80, 0x8c,
-      0x04, 0x82, 0x97, 0x19, 0x0b, 0x15, 0x88, 0x94, 0x05, 0x2f, 0x05, 0x3b,
-      0x07, 0x02, 0x0e, 0x18, 0x09, 0x80, 0xb3, 0x2d, 0x74, 0x0c, 0x80, 0xd6,
-      0x1a, 0x0c, 0x05, 0x80, 0xff, 0x05, 0x80, 0xdf, 0x0c, 0xee, 0x0d, 0x03,
-      0x84, 0x8d, 0x03, 0x37, 0x09, 0x81, 0x5c, 0x14, 0x80, 0xb8, 0x08, 0x80,
-      0xcb, 0x2a, 0x38, 0x03, 0x0a, 0x06, 0x38, 0x08, 0x46, 0x08, 0x0c, 0x06,
-      0x74, 0x0b, 0x1e, 0x03, 0x5a, 0x04, 0x59, 0x09, 0x80, 0x83, 0x18, 0x1c,
-      0x0a, 0x16, 0x09, 0x4c, 0x04, 0x80, 0x8a, 0x06, 0xab, 0xa4, 0x0c, 0x17,
-      0x04, 0x31, 0xa1, 0x04, 0x81, 0xda, 0x26, 0x07, 0x0c, 0x05, 0x05, 0x80,
-      0xa5, 0x11, 0x81, 0x6d, 0x10, 0x78, 0x28, 0x2a, 0x06, 0x4c, 0x04, 0x80,
-      0x8d, 0x04, 0x80, 0xbe, 0x03, 0x1b, 0x03, 0x0f, 0x0d,
-  };
-  static constexpr unsigned char normal1[] = {
-      0x5e, 0x22, 0x7b, 0x05, 0x03, 0x04, 0x2d, 0x03, 0x66, 0x03, 0x01, 0x2f,
-      0x2e, 0x80, 0x82, 0x1d, 0x03, 0x31, 0x0f, 0x1c, 0x04, 0x24, 0x09, 0x1e,
-      0x05, 0x2b, 0x05, 0x44, 0x04, 0x0e, 0x2a, 0x80, 0xaa, 0x06, 0x24, 0x04,
-      0x24, 0x04, 0x28, 0x08, 0x34, 0x0b, 0x01, 0x80, 0x90, 0x81, 0x37, 0x09,
-      0x16, 0x0a, 0x08, 0x80, 0x98, 0x39, 0x03, 0x63, 0x08, 0x09, 0x30, 0x16,
-      0x05, 0x21, 0x03, 0x1b, 0x05, 0x01, 0x40, 0x38, 0x04, 0x4b, 0x05, 0x2f,
-      0x04, 0x0a, 0x07, 0x09, 0x07, 0x40, 0x20, 0x27, 0x04, 0x0c, 0x09, 0x36,
-      0x03, 0x3a, 0x05, 0x1a, 0x07, 0x04, 0x0c, 0x07, 0x50, 0x49, 0x37, 0x33,
-      0x0d, 0x33, 0x07, 0x2e, 0x08, 0x0a, 0x81, 0x26, 0x52, 0x4e, 0x28, 0x08,
-      0x2a, 0x56, 0x1c, 0x14, 0x17, 0x09, 0x4e, 0x04, 0x1e, 0x0f, 0x43, 0x0e,
-      0x19, 0x07, 0x0a, 0x06, 0x48, 0x08, 0x27, 0x09, 0x75, 0x0b, 0x3f, 0x41,
-      0x2a, 0x06, 0x3b, 0x05, 0x0a, 0x06, 0x51, 0x06, 0x01, 0x05, 0x10, 0x03,
-      0x05, 0x80, 0x8b, 0x62, 0x1e, 0x48, 0x08, 0x0a, 0x80, 0xa6, 0x5e, 0x22,
-      0x45, 0x0b, 0x0a, 0x06, 0x0d, 0x13, 0x39, 0x07, 0x0a, 0x36, 0x2c, 0x04,
-      0x10, 0x80, 0xc0, 0x3c, 0x64, 0x53, 0x0c, 0x48, 0x09, 0x0a, 0x46, 0x45,
-      0x1b, 0x48, 0x08, 0x53, 0x1d, 0x39, 0x81, 0x07, 0x46, 0x0a, 0x1d, 0x03,
-      0x47, 0x49, 0x37, 0x03, 0x0e, 0x08, 0x0a, 0x06, 0x39, 0x07, 0x0a, 0x81,
-      0x36, 0x19, 0x80, 0xb7, 0x01, 0x0f, 0x32, 0x0d, 0x83, 0x9b, 0x66, 0x75,
-      0x0b, 0x80, 0xc4, 0x8a, 0xbc, 0x84, 0x2f, 0x8f, 0xd1, 0x82, 0x47, 0xa1,
-      0xb9, 0x82, 0x39, 0x07, 0x2a, 0x04, 0x02, 0x60, 0x26, 0x0a, 0x46, 0x0a,
-      0x28, 0x05, 0x13, 0x82, 0xb0, 0x5b, 0x65, 0x4b, 0x04, 0x39, 0x07, 0x11,
-      0x40, 0x05, 0x0b, 0x02, 0x0e, 0x97, 0xf8, 0x08, 0x84, 0xd6, 0x2a, 0x09,
-      0xa2, 0xf7, 0x81, 0x1f, 0x31, 0x03, 0x11, 0x04, 0x08, 0x81, 0x8c, 0x89,
-      0x04, 0x6b, 0x05, 0x0d, 0x03, 0x09, 0x07, 0x10, 0x93, 0x60, 0x80, 0xf6,
-      0x0a, 0x73, 0x08, 0x6e, 0x17, 0x46, 0x80, 0x9a, 0x14, 0x0c, 0x57, 0x09,
-      0x19, 0x80, 0x87, 0x81, 0x47, 0x03, 0x85, 0x42, 0x0f, 0x15, 0x85, 0x50,
-      0x2b, 0x80, 0xd5, 0x2d, 0x03, 0x1a, 0x04, 0x02, 0x81, 0x70, 0x3a, 0x05,
-      0x01, 0x85, 0x00, 0x80, 0xd7, 0x29, 0x4c, 0x04, 0x0a, 0x04, 0x02, 0x83,
-      0x11, 0x44, 0x4c, 0x3d, 0x80, 0xc2, 0x3c, 0x06, 0x01, 0x04, 0x55, 0x05,
-      0x1b, 0x34, 0x02, 0x81, 0x0e, 0x2c, 0x04, 0x64, 0x0c, 0x56, 0x0a, 0x80,
-      0xae, 0x38, 0x1d, 0x0d, 0x2c, 0x04, 0x09, 0x07, 0x02, 0x0e, 0x06, 0x80,
-      0x9a, 0x83, 0xd8, 0x08, 0x0d, 0x03, 0x0d, 0x03, 0x74, 0x0c, 0x59, 0x07,
-      0x0c, 0x14, 0x0c, 0x04, 0x38, 0x08, 0x0a, 0x06, 0x28, 0x08, 0x22, 0x4e,
-      0x81, 0x54, 0x0c, 0x15, 0x03, 0x03, 0x05, 0x07, 0x09, 0x19, 0x07, 0x07,
-      0x09, 0x03, 0x0d, 0x07, 0x29, 0x80, 0xcb, 0x25, 0x0a, 0x84, 0x06,
-  };
-  auto lower = static_cast<uint16_t>(cp);
-  if (cp < 0x10000) {
-    return is_printable(lower, singletons0,
-                        sizeof(singletons0) / sizeof(*singletons0),
-                        singletons0_lower, normal0, sizeof(normal0));
-  }
-  if (cp < 0x20000) {
-    return is_printable(lower, singletons1,
-                        sizeof(singletons1) / sizeof(*singletons1),
-                        singletons1_lower, normal1, sizeof(normal1));
-  }
-  if (0x2a6de <= cp && cp < 0x2a700) return false;
-  if (0x2b735 <= cp && cp < 0x2b740) return false;
-  if (0x2b81e <= cp && cp < 0x2b820) return false;
-  if (0x2cea2 <= cp && cp < 0x2ceb0) return false;
-  if (0x2ebe1 <= cp && cp < 0x2f800) return false;
-  if (0x2fa1e <= cp && cp < 0x30000) return false;
-  if (0x3134b <= cp && cp < 0xe0100) return false;
-  if (0xe01f0 <= cp && cp < 0x110000) return false;
-  return cp < 0x110000;
-}
-
-inline auto needs_escape(uint32_t cp) -> bool {
-  return cp < 0x20 || cp == 0x7f || cp == '"' || cp == '\\' ||
-         !is_printable(cp);
-}
-
-template <typename Char> struct find_escape_result {
-  const Char* begin;
-  const Char* end;
-  uint32_t cp;
-};
-
-template <typename Char>
-auto find_escape(const Char* begin, const Char* end)
-    -> find_escape_result<Char> {
-  for (; begin != end; ++begin) {
-    auto cp = static_cast<typename std::make_unsigned<Char>::type>(*begin);
-    if (sizeof(Char) == 1 && cp >= 0x80) continue;
-    if (needs_escape(cp)) return {begin, begin + 1, cp};
-  }
-  return {begin, nullptr, 0};
-}
-
-inline auto find_escape(const char* begin, const char* end)
-    -> find_escape_result<char> {
-  if (!is_utf8()) return find_escape<char>(begin, end);
-  auto result = find_escape_result<char>{end, nullptr, 0};
-  for_each_codepoint(string_view(begin, to_unsigned(end - begin)),
-                     [&](uint32_t cp, string_view sv) {
-                       if (needs_escape(cp)) {
-                         result = {sv.begin(), sv.end(), cp};
-                         return false;
-                       }
-                       return true;
-                     });
-  return result;
-}
-
 template <typename Char, typename OutputIt>
 auto write_range_entry(OutputIt out, basic_string_view<Char> str) -> OutputIt {
-  *out++ = '"';
-  auto begin = str.begin(), end = str.end();
-  do {
-    auto escape = find_escape(begin, end);
-    out = copy_str<Char>(begin, escape.begin, out);
-    begin = escape.end;
-    if (!begin) break;
-    auto c = static_cast<Char>(escape.cp);
-    switch (escape.cp) {
-    case '\n':
-      *out++ = '\\';
-      c = 'n';
-      break;
-    case '\r':
-      *out++ = '\\';
-      c = 'r';
-      break;
-    case '\t':
-      *out++ = '\\';
-      c = 't';
-      break;
-    case '"':
-      FMT_FALLTHROUGH;
-    case '\\':
-      *out++ = '\\';
-      break;
-    default:
-      if (is_utf8()) {
-        if (escape.cp < 0x100) {
-          out = format_to(out, "\\x{:02x}", escape.cp);
-          continue;
-        }
-        if (escape.cp < 0x10000) {
-          out = format_to(out, "\\u{:04x}", escape.cp);
-          continue;
-        }
-        if (escape.cp < 0x110000) {
-          out = format_to(out, "\\U{:08x}", escape.cp);
-          continue;
-        }
-      }
-      for (Char escape_char : basic_string_view<Char>(
-               escape.begin, to_unsigned(escape.end - escape.begin))) {
-        out = format_to(
-            out, "\\x{:02x}",
-            static_cast<typename std::make_unsigned<Char>::type>(escape_char));
-      }
-      continue;
-    }
-    *out++ = c;
-  } while (begin != end);
-  *out++ = '"';
-  return out;
+  return write_escaped_string(out, str);
 }
 
 template <typename Char, typename OutputIt, typename T,
@@ -523,10 +298,7 @@ inline auto write_range_entry(OutputIt out, const T& str) -> OutputIt {
 template <typename Char, typename OutputIt, typename Arg,
           FMT_ENABLE_IF(std::is_same<Arg, Char>::value)>
 OutputIt write_range_entry(OutputIt out, const Arg v) {
-  *out++ = '\'';
-  *out++ = v;
-  *out++ = '\'';
-  return out;
+  return write_escaped_char(out, v);
 }
 
 template <
@@ -540,128 +312,285 @@ OutputIt write_range_entry(OutputIt out, const Arg& v) {
 }  // namespace detail
 
 template <typename T> struct is_tuple_like {
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       detail::is_tuple_like_<T>::value && !detail::is_range_<T>::value;
 };
 
+template <typename T, typename C> struct is_tuple_formattable {
+  static constexpr const bool value =
+      detail::is_tuple_formattable_<T, C>::value;
+};
+
 template <typename TupleT, typename Char>
-struct formatter<TupleT, Char, enable_if_t<fmt::is_tuple_like<TupleT>::value>> {
+struct formatter<TupleT, Char,
+                 enable_if_t<fmt::is_tuple_like<TupleT>::value &&
+                             fmt::is_tuple_formattable<TupleT, Char>::value>> {
  private:
+  basic_string_view<Char> separator_ = detail::string_literal<Char, ',', ' '>{};
+  basic_string_view<Char> opening_bracket_ =
+      detail::string_literal<Char, '('>{};
+  basic_string_view<Char> closing_bracket_ =
+      detail::string_literal<Char, ')'>{};
+
   // C++11 generic lambda for format().
   template <typename FormatContext> struct format_each {
     template <typename T> void operator()(const T& v) {
-      if (i > 0) out = detail::write_delimiter(out);
+      if (i > 0) out = detail::copy_str<Char>(separator, out);
       out = detail::write_range_entry<Char>(out, v);
       ++i;
     }
     int i;
     typename FormatContext::iterator& out;
+    basic_string_view<Char> separator;
   };
 
  public:
+  FMT_CONSTEXPR formatter() {}
+
+  FMT_CONSTEXPR void set_separator(basic_string_view<Char> sep) {
+    separator_ = sep;
+  }
+
+  FMT_CONSTEXPR void set_brackets(basic_string_view<Char> open,
+                                  basic_string_view<Char> close) {
+    opening_bracket_ = open;
+    closing_bracket_ = close;
+  }
+
   template <typename ParseContext>
   FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
     return ctx.begin();
   }
 
   template <typename FormatContext = format_context>
-  auto format(const TupleT& values, FormatContext& ctx) -> decltype(ctx.out()) {
+  auto format(const TupleT& values, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
     auto out = ctx.out();
-    *out++ = '(';
-    detail::for_each(values, format_each<FormatContext>{0, out});
-    *out++ = ')';
+    out = detail::copy_str<Char>(opening_bracket_, out);
+    detail::for_each(values, format_each<FormatContext>{0, out, separator_});
+    out = detail::copy_str<Char>(closing_bracket_, out);
     return out;
   }
 };
 
 template <typename T, typename Char> struct is_range {
-  static FMT_CONSTEXPR_DECL const bool value =
+  static constexpr const bool value =
       detail::is_range_<T>::value && !detail::is_std_string_like<T>::value &&
-      !detail::is_map<T>::value &&
       !std::is_convertible<T, std::basic_string<Char>>::value &&
-      !std::is_constructible<detail::std_string_view<Char>, T>::value;
+      !std::is_convertible<T, detail::std_string_view<Char>>::value;
 };
 
-template <typename T, typename Char>
-struct formatter<
-    T, Char,
-    enable_if_t<
-        fmt::is_range<T, Char>::value
-// Workaround a bug in MSVC 2019 and earlier.
-#if !FMT_MSC_VER
-        && (is_formattable<detail::value_type<T>, Char>::value ||
-            detail::has_fallback_formatter<detail::value_type<T>, Char>::value)
+namespace detail {
+template <typename Context> struct range_mapper {
+  using mapper = arg_mapper<Context>;
+
+  template <typename T,
+            FMT_ENABLE_IF(has_formatter<remove_cvref_t<T>, Context>::value)>
+  static auto map(T&& value) -> T&& {
+    return static_cast<T&&>(value);
+  }
+  template <typename T,
+            FMT_ENABLE_IF(!has_formatter<remove_cvref_t<T>, Context>::value)>
+  static auto map(T&& value)
+      -> decltype(mapper().map(static_cast<T&&>(value))) {
+    return mapper().map(static_cast<T&&>(value));
+  }
+};
+
+template <typename Char, typename Element>
+using range_formatter_type = conditional_t<
+    is_formattable<Element, Char>::value,
+    formatter<remove_cvref_t<decltype(range_mapper<buffer_context<Char>>{}.map(
+                  std::declval<Element>()))>,
+              Char>,
+    fallback_formatter<Element, Char>>;
+
+template <typename R>
+using maybe_const_range =
+    conditional_t<has_const_begin_end<R>::value, const R, R>;
+
+// Workaround a bug in MSVC 2015 and earlier.
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1910
+template <typename R, typename Char>
+struct is_formattable_delayed
+    : disjunction<
+          is_formattable<uncvref_type<maybe_const_range<R>>, Char>,
+          has_fallback_formatter<uncvref_type<maybe_const_range<R>>, Char>> {};
 #endif
-        >> {
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return ctx.begin();
+
+}  // namespace detail
+
+template <typename T, typename Char, typename Enable = void>
+struct range_formatter;
+
+template <typename T, typename Char>
+struct range_formatter<
+    T, Char,
+    enable_if_t<conjunction<
+        std::is_same<T, remove_cvref_t<T>>,
+        disjunction<is_formattable<T, Char>,
+                    detail::has_fallback_formatter<T, Char>>>::value>> {
+ private:
+  detail::range_formatter_type<Char, T> underlying_;
+  bool custom_specs_ = false;
+  basic_string_view<Char> separator_ = detail::string_literal<Char, ',', ' '>{};
+  basic_string_view<Char> opening_bracket_ =
+      detail::string_literal<Char, '['>{};
+  basic_string_view<Char> closing_bracket_ =
+      detail::string_literal<Char, ']'>{};
+
+  template <class U>
+  FMT_CONSTEXPR static auto maybe_set_debug_format(U& u, int)
+      -> decltype(u.set_debug_format()) {
+    u.set_debug_format();
   }
 
-  template <
-      typename FormatContext, typename U,
-      FMT_ENABLE_IF(
-          std::is_same<U, conditional_t<detail::has_const_begin_end<T>::value,
-                                        const T, T>>::value)>
-  auto format(U& range, FormatContext& ctx) -> decltype(ctx.out()) {
-#ifdef FMT_DEPRECATED_BRACED_RANGES
-    Char prefix = '{';
-    Char postfix = '}';
-#else
-    Char prefix = detail::is_set<T>::value ? '{' : '[';
-    Char postfix = detail::is_set<T>::value ? '}' : ']';
-#endif
+  template <class U>
+  FMT_CONSTEXPR static void maybe_set_debug_format(U&, ...) {}
+
+  FMT_CONSTEXPR void maybe_set_debug_format() {
+    maybe_set_debug_format(underlying_, 0);
+  }
+
+ public:
+  FMT_CONSTEXPR range_formatter() {}
+
+  FMT_CONSTEXPR auto underlying() -> detail::range_formatter_type<Char, T>& {
+    return underlying_;
+  }
+
+  FMT_CONSTEXPR void set_separator(basic_string_view<Char> sep) {
+    separator_ = sep;
+  }
+
+  FMT_CONSTEXPR void set_brackets(basic_string_view<Char> open,
+                                  basic_string_view<Char> close) {
+    opening_bracket_ = open;
+    closing_bracket_ = close;
+  }
+
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    auto it = ctx.begin();
+    auto end = ctx.end();
+    if (it == end || *it == '}') {
+      maybe_set_debug_format();
+      return it;
+    }
+
+    if (*it == 'n') {
+      set_brackets({}, {});
+      ++it;
+    }
+
+    if (*it == '}') {
+      maybe_set_debug_format();
+      return it;
+    }
+
+    if (*it != ':')
+      FMT_THROW(format_error("no other top-level range formatters supported"));
+
+    custom_specs_ = true;
+    ++it;
+    ctx.advance_to(it);
+    return underlying_.parse(ctx);
+  }
+
+  template <typename R, class FormatContext>
+  auto format(R&& range, FormatContext& ctx) const -> decltype(ctx.out()) {
+    detail::range_mapper<buffer_context<Char>> mapper;
     auto out = ctx.out();
-    *out++ = prefix;
+    out = detail::copy_str<Char>(opening_bracket_, out);
     int i = 0;
-    auto it = std::begin(range);
-    auto end = std::end(range);
+    auto it = detail::range_begin(range);
+    auto end = detail::range_end(range);
     for (; it != end; ++it) {
-      if (i > 0) out = detail::write_delimiter(out);
-      out = detail::write_range_entry<Char>(out, *it);
+      if (i > 0) out = detail::copy_str<Char>(separator_, out);
+      ;
+      ctx.advance_to(out);
+      out = underlying_.format(mapper.map(*it), ctx);
       ++i;
     }
-    *out++ = postfix;
+    out = detail::copy_str<Char>(closing_bracket_, out);
     return out;
   }
 };
 
-template <typename T, typename Char>
-struct formatter<
-    T, Char,
-    enable_if_t<
-        detail::is_map<T>::value
-// Workaround a bug in MSVC 2019 and earlier.
-#if !FMT_MSC_VER
-        && (is_formattable<detail::value_type<T>, Char>::value ||
-            detail::has_fallback_formatter<detail::value_type<T>, Char>::value)
-#endif
-        >> {
-  template <typename ParseContext>
-  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
-    return ctx.begin();
+enum class range_format { disabled, map, set, sequence, string, debug_string };
+
+namespace detail {
+template <typename T> struct range_format_kind_ {
+  static constexpr auto value = std::is_same<range_reference_type<T>, T>::value
+                                    ? range_format::disabled
+                                : is_map<T>::value ? range_format::map
+                                : is_set<T>::value ? range_format::set
+                                                   : range_format::sequence;
+};
+
+template <range_format K, typename R, typename Char, typename Enable = void>
+struct range_default_formatter;
+
+template <range_format K>
+using range_format_constant = std::integral_constant<range_format, K>;
+
+template <range_format K, typename R, typename Char>
+struct range_default_formatter<
+    K, R, Char,
+    enable_if_t<(K == range_format::sequence || K == range_format::map ||
+                 K == range_format::set)>> {
+  using range_type = detail::maybe_const_range<R>;
+  range_formatter<detail::uncvref_type<range_type>, Char> underlying_;
+
+  FMT_CONSTEXPR range_default_formatter() { init(range_format_constant<K>()); }
+
+  FMT_CONSTEXPR void init(range_format_constant<range_format::set>) {
+    underlying_.set_brackets(detail::string_literal<Char, '{'>{},
+                             detail::string_literal<Char, '}'>{});
   }
 
-  template <
-      typename FormatContext, typename U,
-      FMT_ENABLE_IF(
-          std::is_same<U, conditional_t<detail::has_const_begin_end<T>::value,
-                                        const T, T>>::value)>
-  auto format(U& map, FormatContext& ctx) -> decltype(ctx.out()) {
-    auto out = ctx.out();
-    *out++ = '{';
-    int i = 0;
-    for (const auto& item : map) {
-      if (i > 0) out = detail::write_delimiter(out);
-      out = detail::write_range_entry<Char>(out, item.first);
-      *out++ = ':';
-      *out++ = ' ';
-      out = detail::write_range_entry<Char>(out, item.second);
-      ++i;
-    }
-    *out++ = '}';
-    return out;
+  FMT_CONSTEXPR void init(range_format_constant<range_format::map>) {
+    underlying_.set_brackets(detail::string_literal<Char, '{'>{},
+                             detail::string_literal<Char, '}'>{});
+    underlying_.underlying().set_brackets({}, {});
+    underlying_.underlying().set_separator(
+        detail::string_literal<Char, ':', ' '>{});
   }
+
+  FMT_CONSTEXPR void init(range_format_constant<range_format::sequence>) {}
+
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return underlying_.parse(ctx);
+  }
+
+  template <typename FormatContext>
+  auto format(range_type& range, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    return underlying_.format(range, ctx);
+  }
+};
+}  // namespace detail
+
+template <typename T, typename Char, typename Enable = void>
+struct range_format_kind
+    : conditional_t<
+          is_range<T, Char>::value, detail::range_format_kind_<T>,
+          std::integral_constant<range_format, range_format::disabled>> {};
+
+template <typename R, typename Char>
+struct formatter<
+    R, Char,
+    enable_if_t<conjunction<bool_constant<range_format_kind<R, Char>::value !=
+                                          range_format::disabled>
+// Workaround a bug in MSVC 2015 and earlier.
+#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1910
+                            ,
+                            detail::is_formattable_delayed<R, Char>
+#endif
+                            >::value>>
+    : detail::range_default_formatter<range_format_kind<R, Char>::value, R,
+                                      Char> {
 };
 
 template <typename Char, typename... T> struct tuple_join_view : detail::view {
diff --git a/src/fmt/std.h b/src/fmt/std.h
new file mode 100644
index 0000000000..41d2b2838b
--- /dev/null
+++ b/src/fmt/std.h
@@ -0,0 +1,171 @@
+// Formatting library for C++ - formatters for standard library types
+//
+// Copyright (c) 2012 - present, Victor Zverovich
+// All rights reserved.
+//
+// For the license information refer to format.h.
+
+#ifndef FMT_STD_H_
+#define FMT_STD_H_
+
+#include <thread>
+#include <type_traits>
+#include <utility>
+
+#include "ostream.h"
+
+#if FMT_HAS_INCLUDE(<version>)
+#  include <version>
+#endif
+// Checking FMT_CPLUSPLUS for warning suppression in MSVC.
+#if FMT_CPLUSPLUS >= 201703L
+#  if FMT_HAS_INCLUDE(<filesystem>)
+#    include <filesystem>
+#  endif
+#  if FMT_HAS_INCLUDE(<variant>)
+#    include <variant>
+#  endif
+#endif
+
+#ifdef __cpp_lib_filesystem
+FMT_BEGIN_NAMESPACE
+
+namespace detail {
+
+template <typename Char>
+void write_escaped_path(basic_memory_buffer<Char>& quoted,
+                        const std::filesystem::path& p) {
+  write_escaped_string<Char>(std::back_inserter(quoted), p.string<Char>());
+}
+#  ifdef _WIN32
+template <>
+inline void write_escaped_path<char>(basic_memory_buffer<char>& quoted,
+                                     const std::filesystem::path& p) {
+  auto s = p.u8string();
+  write_escaped_string<char>(
+      std::back_inserter(quoted),
+      string_view(reinterpret_cast<const char*>(s.c_str()), s.size()));
+}
+#  endif
+template <>
+inline void write_escaped_path<std::filesystem::path::value_type>(
+    basic_memory_buffer<std::filesystem::path::value_type>& quoted,
+    const std::filesystem::path& p) {
+  write_escaped_string<std::filesystem::path::value_type>(
+      std::back_inserter(quoted), p.native());
+}
+
+}  // namespace detail
+
+template <typename Char>
+struct formatter<std::filesystem::path, Char>
+    : formatter<basic_string_view<Char>> {
+  template <typename FormatContext>
+  auto format(const std::filesystem::path& p, FormatContext& ctx) const ->
+      typename FormatContext::iterator {
+    basic_memory_buffer<Char> quoted;
+    detail::write_escaped_path(quoted, p);
+    return formatter<basic_string_view<Char>>::format(
+        basic_string_view<Char>(quoted.data(), quoted.size()), ctx);
+  }
+};
+FMT_END_NAMESPACE
+#endif
+
+FMT_BEGIN_NAMESPACE
+template <typename Char>
+struct formatter<std::thread::id, Char> : basic_ostream_formatter<Char> {};
+FMT_END_NAMESPACE
+
+#ifdef __cpp_lib_variant
+FMT_BEGIN_NAMESPACE
+template <typename Char> struct formatter<std::monostate, Char> {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return ctx.begin();
+  }
+
+  template <typename FormatContext>
+  auto format(const std::monostate&, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    auto out = ctx.out();
+    out = detail::write<Char>(out, "monostate");
+    return out;
+  }
+};
+
+namespace detail {
+
+template <typename T>
+using variant_index_sequence =
+    std::make_index_sequence<std::variant_size<T>::value>;
+
+// variant_size and variant_alternative check.
+template <typename T, typename U = void>
+struct is_variant_like_ : std::false_type {};
+template <typename T>
+struct is_variant_like_<T, std::void_t<decltype(std::variant_size<T>::value)>>
+    : std::true_type {};
+
+// formattable element check
+template <typename T, typename C> class is_variant_formattable_ {
+  template <std::size_t... I>
+  static std::conjunction<
+      is_formattable<std::variant_alternative_t<I, T>, C>...>
+      check(std::index_sequence<I...>);
+
+ public:
+  static constexpr const bool value =
+      decltype(check(variant_index_sequence<T>{}))::value;
+};
+
+template <typename Char, typename OutputIt, typename T>
+auto write_variant_alternative(OutputIt out, const T& v) -> OutputIt {
+  if constexpr (is_string<T>::value)
+    return write_escaped_string<Char>(out, detail::to_string_view(v));
+  else if constexpr (std::is_same_v<T, Char>)
+    return write_escaped_char(out, v);
+  else
+    return write<Char>(out, v);
+}
+
+}  // namespace detail
+
+template <typename T> struct is_variant_like {
+  static constexpr const bool value = detail::is_variant_like_<T>::value;
+};
+
+template <typename T, typename C> struct is_variant_formattable {
+  static constexpr const bool value =
+      detail::is_variant_formattable_<T, C>::value;
+};
+
+template <typename Variant, typename Char>
+struct formatter<
+    Variant, Char,
+    std::enable_if_t<std::conjunction_v<
+        is_variant_like<Variant>, is_variant_formattable<Variant, Char>>>> {
+  template <typename ParseContext>
+  FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) {
+    return ctx.begin();
+  }
+
+  template <typename FormatContext>
+  auto format(const Variant& value, FormatContext& ctx) const
+      -> decltype(ctx.out()) {
+    auto out = ctx.out();
+
+    out = detail::write<Char>(out, "variant(");
+    std::visit(
+        [&](const auto& v) {
+          out = detail::write_variant_alternative<Char>(out, v);
+        },
+        value);
+    *out++ = ')';
+    return out;
+  }
+};
+FMT_END_NAMESPACE
+#endif
+
+#endif  // FMT_STD_H_
diff --git a/src/fmt/xchar.h b/src/fmt/xchar.h
index 55825077f8..3b5bc15ca0 100644
--- a/src/fmt/xchar.h
+++ b/src/fmt/xchar.h
@@ -9,7 +9,6 @@
 #define FMT_XCHAR_H_
 
 #include <cwchar>
-#include <tuple>
 
 #include "format.h"
 
@@ -30,9 +29,11 @@ using wmemory_buffer = basic_memory_buffer<wchar_t>;
 #if FMT_GCC_VERSION && FMT_GCC_VERSION < 409
 // Workaround broken conversion on older gcc.
 template <typename... Args> using wformat_string = wstring_view;
+inline auto runtime(wstring_view s) -> wstring_view { return s; }
 #else
 template <typename... Args>
 using wformat_string = basic_format_string<wchar_t, type_identity_t<Args>...>;
+inline auto runtime(wstring_view s) -> basic_runtime<wchar_t> { return {{s}}; }
 #endif
 
 template <> struct is_char<wchar_t> : std::true_type {};
@@ -47,12 +48,7 @@ constexpr format_arg_store<wformat_context, Args...> make_wformat_args(
 }
 
 inline namespace literals {
-constexpr auto operator"" _format(const wchar_t* s, size_t n)
-    -> detail::udl_formatter<wchar_t> {
-  return {{s, n}};
-}
-
-#if FMT_USE_USER_DEFINED_LITERALS && !FMT_USE_NONTYPE_TEMPLATE_PARAMETERS
+#if FMT_USE_USER_DEFINED_LITERALS && !FMT_USE_NONTYPE_TEMPLATE_ARGS
 constexpr detail::udl_arg<wchar_t> operator"" _a(const wchar_t* s, size_t) {
   return {s};
 }
@@ -87,13 +83,19 @@ auto vformat(basic_string_view<Char> format_str,
   return to_string(buffer);
 }
 
+template <typename... T>
+auto format(wformat_string<T...> fmt, T&&... args) -> std::wstring {
+  return vformat(fmt::wstring_view(fmt), fmt::make_wformat_args(args...));
+}
+
 // Pass char_t as a default template parameter instead of using
 // std::basic_string<char_t<S>> to reduce the symbol size.
 template <typename S, typename... Args, typename Char = char_t<S>,
-          FMT_ENABLE_IF(!std::is_same<Char, char>::value)>
+          FMT_ENABLE_IF(!std::is_same<Char, char>::value &&
+                        !std::is_same<Char, wchar_t>::value)>
 auto format(const S& format_str, Args&&... args) -> std::basic_string<Char> {
-  const auto& vargs = fmt::make_args_checked<Args...>(format_str, args...);
-  return vformat(to_string_view(format_str), vargs);
+  return vformat(detail::to_string_view(format_str),
+                 fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename Locale, typename S, typename Char = char_t<S>,
@@ -103,7 +105,7 @@ inline auto vformat(
     const Locale& loc, const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args)
     -> std::basic_string<Char> {
-  return detail::vformat(loc, to_string_view(format_str), args);
+  return detail::vformat(loc, detail::to_string_view(format_str), args);
 }
 
 template <typename Locale, typename S, typename... Args,
@@ -112,8 +114,8 @@ template <typename Locale, typename S, typename... Args,
                             detail::is_exotic_char<Char>::value)>
 inline auto format(const Locale& loc, const S& format_str, Args&&... args)
     -> std::basic_string<Char> {
-  return detail::vformat(loc, to_string_view(format_str),
-                         fmt::make_args_checked<Args...>(format_str, args...));
+  return detail::vformat(loc, detail::to_string_view(format_str),
+                         fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename OutputIt, typename S, typename Char = char_t<S>,
@@ -123,7 +125,7 @@ auto vformat_to(OutputIt out, const S& format_str,
                 basic_format_args<buffer_context<type_identity_t<Char>>> args)
     -> OutputIt {
   auto&& buf = detail::get_buffer<Char>(out);
-  detail::vformat_to(buf, to_string_view(format_str), args);
+  detail::vformat_to(buf, detail::to_string_view(format_str), args);
   return detail::get_iterator(buf);
 }
 
@@ -132,18 +134,8 @@ template <typename OutputIt, typename S, typename... Args,
           FMT_ENABLE_IF(detail::is_output_iterator<OutputIt, Char>::value&&
                             detail::is_exotic_char<Char>::value)>
 inline auto format_to(OutputIt out, const S& fmt, Args&&... args) -> OutputIt {
-  const auto& vargs = fmt::make_args_checked<Args...>(fmt, args...);
-  return vformat_to(out, to_string_view(fmt), vargs);
-}
-
-template <typename S, typename... Args, typename Char, size_t SIZE,
-          typename Allocator, FMT_ENABLE_IF(detail::is_string<S>::value)>
-FMT_DEPRECATED auto format_to(basic_memory_buffer<Char, SIZE, Allocator>& buf,
-                              const S& format_str, Args&&... args) ->
-    typename buffer_context<Char>::iterator {
-  const auto& vargs = fmt::make_args_checked<Args...>(format_str, args...);
-  detail::vformat_to(buf, to_string_view(format_str), vargs, {});
-  return detail::buffer_appender<Char>(buf);
+  return vformat_to(out, detail::to_string_view(fmt),
+                    fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename Locale, typename S, typename OutputIt, typename... Args,
@@ -155,7 +147,8 @@ inline auto vformat_to(
     OutputIt out, const Locale& loc, const S& format_str,
     basic_format_args<buffer_context<type_identity_t<Char>>> args) -> OutputIt {
   auto&& buf = detail::get_buffer<Char>(out);
-  vformat_to(buf, to_string_view(format_str), args, detail::locale_ref(loc));
+  vformat_to(buf, detail::to_string_view(format_str), args,
+             detail::locale_ref(loc));
   return detail::get_iterator(buf);
 }
 
@@ -167,8 +160,8 @@ template <
 inline auto format_to(OutputIt out, const Locale& loc, const S& format_str,
                       Args&&... args) ->
     typename std::enable_if<enable, OutputIt>::type {
-  const auto& vargs = fmt::make_args_checked<Args...>(format_str, args...);
-  return vformat_to(out, loc, to_string_view(format_str), vargs);
+  return vformat_to(out, loc, to_string_view(format_str),
+                    fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename OutputIt, typename Char, typename... Args,
@@ -190,16 +183,16 @@ template <typename OutputIt, typename S, typename... Args,
                             detail::is_exotic_char<Char>::value)>
 inline auto format_to_n(OutputIt out, size_t n, const S& fmt,
                         const Args&... args) -> format_to_n_result<OutputIt> {
-  const auto& vargs = fmt::make_args_checked<Args...>(fmt, args...);
-  return vformat_to_n(out, n, to_string_view(fmt), vargs);
+  return vformat_to_n(out, n, detail::to_string_view(fmt),
+                      fmt::make_format_args<buffer_context<Char>>(args...));
 }
 
 template <typename S, typename... Args, typename Char = char_t<S>,
           FMT_ENABLE_IF(detail::is_exotic_char<Char>::value)>
 inline auto formatted_size(const S& fmt, Args&&... args) -> size_t {
   detail::counting_buffer<Char> buf;
-  const auto& vargs = fmt::make_args_checked<Args...>(fmt, args...);
-  detail::vformat_to(buf, to_string_view(fmt), vargs);
+  detail::vformat_to(buf, detail::to_string_view(fmt),
+                     fmt::make_format_args<buffer_context<Char>>(args...));
   return buf.count();
 }
 
diff --git a/src/fmtlib_format.cpp b/src/fmtlib_format.cpp
index 8978dab8bc..c2277a114e 100644
--- a/src/fmtlib_format.cpp
+++ b/src/fmtlib_format.cpp
@@ -11,115 +11,38 @@
 FMT_BEGIN_NAMESPACE
 namespace detail {
 
-// DEPRECATED!
-template <typename T = void> struct basic_data {
-  FMT_API static constexpr const char digits[100][2] = {
-      {'0', '0'}, {'0', '1'}, {'0', '2'}, {'0', '3'}, {'0', '4'}, {'0', '5'},
-      {'0', '6'}, {'0', '7'}, {'0', '8'}, {'0', '9'}, {'1', '0'}, {'1', '1'},
-      {'1', '2'}, {'1', '3'}, {'1', '4'}, {'1', '5'}, {'1', '6'}, {'1', '7'},
-      {'1', '8'}, {'1', '9'}, {'2', '0'}, {'2', '1'}, {'2', '2'}, {'2', '3'},
-      {'2', '4'}, {'2', '5'}, {'2', '6'}, {'2', '7'}, {'2', '8'}, {'2', '9'},
-      {'3', '0'}, {'3', '1'}, {'3', '2'}, {'3', '3'}, {'3', '4'}, {'3', '5'},
-      {'3', '6'}, {'3', '7'}, {'3', '8'}, {'3', '9'}, {'4', '0'}, {'4', '1'},
-      {'4', '2'}, {'4', '3'}, {'4', '4'}, {'4', '5'}, {'4', '6'}, {'4', '7'},
-      {'4', '8'}, {'4', '9'}, {'5', '0'}, {'5', '1'}, {'5', '2'}, {'5', '3'},
-      {'5', '4'}, {'5', '5'}, {'5', '6'}, {'5', '7'}, {'5', '8'}, {'5', '9'},
-      {'6', '0'}, {'6', '1'}, {'6', '2'}, {'6', '3'}, {'6', '4'}, {'6', '5'},
-      {'6', '6'}, {'6', '7'}, {'6', '8'}, {'6', '9'}, {'7', '0'}, {'7', '1'},
-      {'7', '2'}, {'7', '3'}, {'7', '4'}, {'7', '5'}, {'7', '6'}, {'7', '7'},
-      {'7', '8'}, {'7', '9'}, {'8', '0'}, {'8', '1'}, {'8', '2'}, {'8', '3'},
-      {'8', '4'}, {'8', '5'}, {'8', '6'}, {'8', '7'}, {'8', '8'}, {'8', '9'},
-      {'9', '0'}, {'9', '1'}, {'9', '2'}, {'9', '3'}, {'9', '4'}, {'9', '5'},
-      {'9', '6'}, {'9', '7'}, {'9', '8'}, {'9', '9'}};
-  FMT_API static constexpr const char hex_digits[] = "0123456789abcdef";
-  FMT_API static constexpr const char signs[4] = {0, '-', '+', ' '};
-  FMT_API static constexpr const char left_padding_shifts[5] = {31, 31, 0, 1,
-                                                                0};
-  FMT_API static constexpr const char right_padding_shifts[5] = {0, 31, 0, 1,
-                                                                 0};
-  FMT_API static constexpr const unsigned prefixes[4] = {0, 0, 0x1000000u | '+',
-                                                         0x1000000u | ' '};
-};
-
-#ifdef FMT_SHARED
-// Required for -flto, -fivisibility=hidden and -shared to work
-extern template struct basic_data<void>;
-#endif
-
-#if __cplusplus < 201703L
-// DEPRECATED! These are here only for ABI compatiblity.
-template <typename T> constexpr const char basic_data<T>::digits[][2];
-template <typename T> constexpr const char basic_data<T>::hex_digits[];
-template <typename T> constexpr const char basic_data<T>::signs[];
-template <typename T> constexpr const char basic_data<T>::left_padding_shifts[];
-template <typename T>
-constexpr const char basic_data<T>::right_padding_shifts[];
-template <typename T> constexpr const unsigned basic_data<T>::prefixes[];
-#endif
-
-template <typename T>
-int format_float(char* buf, std::size_t size, const char* format, int precision,
-                 T value) {
-#ifdef FMT_FUZZ
-  if (precision > 100000)
-    throw std::runtime_error(
-        "fuzz mode - avoid large allocation inside snprintf");
-#endif
-  // Suppress the warning about nonliteral format string.
-  int (*snprintf_ptr)(char*, size_t, const char*, ...) = FMT_SNPRINTF;
-  return precision < 0 ? snprintf_ptr(buf, size, format, value)
-                       : snprintf_ptr(buf, size, format, precision, value);
-}
-
-template FMT_API dragonbox::decimal_fp<float> dragonbox::to_decimal(float x)
-    FMT_NOEXCEPT;
-template FMT_API dragonbox::decimal_fp<double> dragonbox::to_decimal(double x)
-    FMT_NOEXCEPT;
-}  // namespace detail
-
-// Workaround a bug in MSVC2013 that prevents instantiation of format_float.
-int (*instantiate_format_float)(double, int, detail::float_specs,
-                                detail::buffer<char>&) = detail::format_float;
+template FMT_API auto dragonbox::to_decimal(float x) noexcept
+    -> dragonbox::decimal_fp<float>;
+template FMT_API auto dragonbox::to_decimal(double x) noexcept
+    -> dragonbox::decimal_fp<double>;
 
 #ifndef FMT_STATIC_THOUSANDS_SEPARATOR
-template FMT_API detail::locale_ref::locale_ref(const std::locale& loc);
-template FMT_API std::locale detail::locale_ref::get<std::locale>() const;
+template FMT_API locale_ref::locale_ref(const std::locale& loc);
+template FMT_API auto locale_ref::get<std::locale>() const -> std::locale;
 #endif
 
 // Explicit instantiations for char.
 
-template FMT_API auto detail::thousands_sep_impl(locale_ref)
+template FMT_API auto thousands_sep_impl(locale_ref)
     -> thousands_sep_result<char>;
-template FMT_API char detail::decimal_point_impl(locale_ref);
+template FMT_API auto decimal_point_impl(locale_ref) -> char;
 
-template FMT_API void detail::buffer<char>::append(const char*, const char*);
+template FMT_API void buffer<char>::append(const char*, const char*);
 
 // DEPRECATED!
 // There is no correspondent extern template in format.h because of
 // incompatibility between clang and gcc (#2377).
-template FMT_API void detail::vformat_to(
-    detail::buffer<char>&, string_view,
-    basic_format_args<FMT_BUFFER_CONTEXT(char)>, detail::locale_ref);
-
-template FMT_API int detail::snprintf_float(double, int, detail::float_specs,
-                                            detail::buffer<char>&);
-template FMT_API int detail::snprintf_float(long double, int,
-                                            detail::float_specs,
-                                            detail::buffer<char>&);
-template FMT_API int detail::format_float(double, int, detail::float_specs,
-                                          detail::buffer<char>&);
-template FMT_API int detail::format_float(long double, int, detail::float_specs,
-                                          detail::buffer<char>&);
+template FMT_API void vformat_to(buffer<char>&, string_view,
+                                 basic_format_args<FMT_BUFFER_CONTEXT(char)>,
+                                 locale_ref);
 
 // Explicit instantiations for wchar_t.
 
-template FMT_API auto detail::thousands_sep_impl(locale_ref)
+template FMT_API auto thousands_sep_impl(locale_ref)
     -> thousands_sep_result<wchar_t>;
-template FMT_API wchar_t detail::decimal_point_impl(locale_ref);
+template FMT_API auto decimal_point_impl(locale_ref) -> wchar_t;
 
-template FMT_API void detail::buffer<wchar_t>::append(const wchar_t*,
-                                                      const wchar_t*);
-
-template struct detail::basic_data<void>;
+template FMT_API void buffer<wchar_t>::append(const wchar_t*, const wchar_t*);
 
+}  // namespace detail
 FMT_END_NAMESPACE
diff --git a/src/fmtlib_os.cpp b/src/fmtlib_os.cpp
index d227ce44ee..be9ea32964 100644
--- a/src/fmtlib_os.cpp
+++ b/src/fmtlib_os.cpp
@@ -36,9 +36,15 @@
 #    ifndef S_IRGRP
 #      define S_IRGRP 0
 #    endif
+#    ifndef S_IWGRP
+#      define S_IWGRP 0
+#    endif
 #    ifndef S_IROTH
 #      define S_IROTH 0
 #    endif
+#    ifndef S_IWOTH
+#      define S_IWOTH 0
+#    endif
 #  endif  // _WIN32
 #endif    // FMT_USE_FCNTL
 
@@ -46,10 +52,6 @@
 #  include <windows.h>
 #endif
 
-#ifdef fileno
-#  undef fileno
-#endif
-
 namespace {
 #ifdef _WIN32
 // Return type of read and write functions.
@@ -108,7 +110,7 @@ class system_message {
   unsigned long result_;
   wchar_t* message_;
 
-  static bool is_whitespace(wchar_t c) FMT_NOEXCEPT {
+  static bool is_whitespace(wchar_t c) noexcept {
     return c == L' ' || c == L'\n' || c == L'\r' || c == L'\t' || c == L'\0';
   }
 
@@ -127,15 +129,15 @@ class system_message {
     }
   }
   ~system_message() { LocalFree(message_); }
-  explicit operator bool() const FMT_NOEXCEPT { return result_ != 0; }
-  operator basic_string_view<wchar_t>() const FMT_NOEXCEPT {
+  explicit operator bool() const noexcept { return result_ != 0; }
+  operator basic_string_view<wchar_t>() const noexcept {
     return basic_string_view<wchar_t>(message_, result_);
   }
 };
 
 class utf8_system_category final : public std::error_category {
  public:
-  const char* name() const FMT_NOEXCEPT override { return "system"; }
+  const char* name() const noexcept override { return "system"; }
   std::string message(int error_code) const override {
     system_message msg(error_code);
     if (msg) {
@@ -150,7 +152,7 @@ class utf8_system_category final : public std::error_category {
 
 }  // namespace detail
 
-FMT_API const std::error_category& system_category() FMT_NOEXCEPT {
+FMT_API const std::error_category& system_category() noexcept {
   static const detail::utf8_system_category category;
   return category;
 }
@@ -162,13 +164,13 @@ std::system_error vwindows_error(int err_code, string_view format_str,
 }
 
 void detail::format_windows_error(detail::buffer<char>& out, int error_code,
-                                  const char* message) FMT_NOEXCEPT {
+                                  const char* message) noexcept {
   FMT_TRY {
     system_message msg(error_code);
     if (msg) {
       utf16_to_utf8 utf8_message;
       if (utf8_message.convert(msg) == ERROR_SUCCESS) {
-        format_to(buffer_appender<char>(out), "{}: {}", message, utf8_message);
+        fmt::format_to(buffer_appender<char>(out), "{}: {}", message, utf8_message);
         return;
       }
     }
@@ -177,12 +179,12 @@ void detail::format_windows_error(detail::buffer<char>& out, int error_code,
   format_error_code(out, error_code, message);
 }
 
-void report_windows_error(int error_code, const char* message) FMT_NOEXCEPT {
+void report_windows_error(int error_code, const char* message) noexcept {
   report_error(detail::format_windows_error, error_code, message);
 }
 #endif  // _WIN32
 
-buffered_file::~buffered_file() FMT_NOEXCEPT {
+buffered_file::~buffered_file() noexcept {
   if (file_ && FMT_SYSTEM(fclose(file_)) != 0)
     report_system_error(errno, "cannot close file");
 }
@@ -201,11 +203,8 @@ void buffered_file::close() {
   if (result != 0) FMT_THROW(system_error(errno, "cannot close file"));
 }
 
-// A macro used to prevent expansion of fileno on broken versions of MinGW.
-#define FMT_ARGS
-
-int buffered_file::fileno() const {
-  int fd = FMT_POSIX_CALL(fileno FMT_ARGS(file_));
+int buffered_file::descriptor() const {
+  int fd = FMT_POSIX_CALL(fileno(file_));
   if (fd == -1) FMT_THROW(system_error(errno, "cannot get file descriptor"));
   return fd;
 }
@@ -215,7 +214,8 @@ file::file(cstring_view path, int oflag) {
 #  ifdef _WIN32
   using mode_t = int;
 #  endif
-  mode_t mode = S_IRUSR | S_IWUSR | S_IRGRP | S_IROTH;
+  constexpr mode_t mode =
+      S_IRUSR | S_IWUSR | S_IRGRP | S_IWGRP | S_IROTH | S_IWOTH;
 #  if defined(_WIN32) && !defined(__MINGW32__)
   fd_ = -1;
   FMT_POSIX_CALL(sopen_s(&fd_, path.c_str(), oflag, _SH_DENYNO, mode));
@@ -226,7 +226,7 @@ file::file(cstring_view path, int oflag) {
     FMT_THROW(system_error(errno, "cannot open file {}", path.c_str()));
 }
 
-file::~file() FMT_NOEXCEPT {
+file::~file() noexcept {
   // Don't retry close in case of EINTR!
   // See http://linux.derkeiler.com/Mailing-Lists/Kernel/2005-09/3000.html
   if (fd_ != -1 && FMT_POSIX_CALL(close(fd_)) != 0)
@@ -300,7 +300,7 @@ void file::dup2(int fd) {
   }
 }
 
-void file::dup2(int fd, std::error_code& ec) FMT_NOEXCEPT {
+void file::dup2(int fd, std::error_code& ec) noexcept {
   int result = 0;
   FMT_RETRY(result, FMT_POSIX_CALL(dup2(fd_, fd)));
   if (result == -1) ec = std::error_code(errno, std::generic_category());
diff --git a/src/force.cpp b/src/force.cpp
index 300c020c4b..3c5e6fe7c8 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -771,16 +771,21 @@ 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 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");
+    } 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 "
+        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");
+    } else
+      error->all(FLERR, "Illegal special_bonds command");
   }
 
   for (int i = 1; i <= 3; i++)
diff --git a/src/group.cpp b/src/group.cpp
index 41c24b8f48..4179797d35 100644
--- a/src/group.cpp
+++ b/src/group.cpp
@@ -101,22 +101,21 @@ void Group::assign(int narg, char **arg)
   // clear mask of each atom assigned to this group
 
   if (strcmp(arg[1],"delete") == 0) {
-    if (narg != 2) error->all(FLERR,"Illegal group command");
+    if (narg != 2) error->all(FLERR,"Illegal group command: too many arguments");
     int igroup = find(arg[0]);
-    if (igroup == -1) error->all(FLERR,"Could not find group delete group ID");
+    if (igroup == -1) error->all(FLERR,"Could not find group delete group ID {}",arg[0]);
     if (igroup == 0) error->all(FLERR,"Cannot delete group all");
-    for (const auto &fix : modify->get_fix_list())
-      if (fix->igroup == igroup)
-        error->all(FLERR,"Cannot delete group currently used by a fix");
-    for (i = 0; i < modify->ncompute; i++)
-      if (modify->compute[i]->igroup == igroup)
-        error->all(FLERR,"Cannot delete group currently used by a compute");
-    for (i = 0; i < output->ndump; i++)
-      if (output->dump[i]->igroup == igroup)
-        error->all(FLERR,"Cannot delete group currently used by a dump");
+    for (const auto &i : modify->get_fix_list())
+      if (i->igroup == igroup)
+        error->all(FLERR,"Cannot delete group {} currently used by fix ID {}",arg[0],i->id);
+    for (const auto &i : modify->get_compute_list())
+      if (i->igroup == igroup)
+        error->all(FLERR,"Cannot delete group {} currently used by compute ID {}",arg[0],i->id);
+    for (const auto &i : output->get_dump_list())
+      if (i->igroup == igroup)
+        error->all(FLERR,"Cannot delete group {} currently used by dump ID {}",arg[0],i->id);
     if (atom->firstgroupname && strcmp(arg[0],atom->firstgroupname) == 0)
-      error->all(FLERR,
-                 "Cannot delete group currently used by atom_modify first");
+      error->all(FLERR,"Cannot delete group {} currently used by atom_modify first",arg[0]);
 
     int *mask = atom->mask;
     int nlocal = atom->nlocal;
diff --git a/src/improper_deprecated.cpp b/src/improper_deprecated.cpp
index 7b757e62e1..5012d1d2a3 100644
--- a/src/improper_deprecated.cpp
+++ b/src/improper_deprecated.cpp
@@ -17,11 +17,10 @@
 
 #include "improper_deprecated.h"
 
-#include "improper_hybrid.h"
 #include "comm.h"
-#include "force.h"
 #include "error.h"
-
+#include "force.h"
+#include "improper_hybrid.h"
 
 using namespace LAMMPS_NS;
 
@@ -35,17 +34,15 @@ void ImproperDeprecated::settings(int, char **)
   // so when this is called, our style was just added at the end
   // of the list of substyles
 
-  if (utils::strmatch(my_style,"^hybrid")) {
+  if (utils::strmatch(my_style, "^hybrid")) {
     auto hybrid = dynamic_cast<ImproperHybrid *>(force->improper);
     my_style = hybrid->keywords[hybrid->nstyles];
   }
 
   if (my_style == "DEPRECATED") {
     if (lmp->comm->me == 0)
-      utils::logmesg(lmp,"\nImproper style 'DEPRECATED' is a dummy style\n\n");
+      utils::logmesg(lmp, "\nImproper style 'DEPRECATED' is a dummy style\n\n");
     return;
   }
-  error->all(FLERR,"This improper style is no longer available");
+  error->all(FLERR, "This improper style is no longer available");
 }
-
-
diff --git a/src/info.cpp b/src/info.cpp
index fd8c233868..a93c57780e 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -402,7 +402,7 @@ void Info::command(int narg, char **arg)
   if (flags & SYSTEM) {
     fputs("\nSystem information:\n",out);
     fmt::print(out,"Units         = {}\n", update->unit_style);
-    fmt::print(out,"Atom style    = {}\n", atom->atom_style);
+    fmt::print(out,"Atom style    = {}\n", atom->get_style());
     fmt::print(out,"Atom map      = {}\n", mapstyles[atom->map_style]);
     if (atom->molecular != Atom::ATOMIC) {
       const char *msg;
@@ -887,42 +887,17 @@ bool Info::is_defined(const char *category, const char *name)
   if ((category == nullptr) || (name == nullptr)) return false;
 
   if (strcmp(category,"compute") == 0) {
-    int ncompute = modify->ncompute;
-    Compute **compute = modify->compute;
-    for (int i=0; i < ncompute; ++i) {
-      if (strcmp(compute[i]->id,name) == 0)
-        return true;
-    }
+    if (modify->get_compute_by_id(name)) return true;
   } else if (strcmp(category,"dump") == 0) {
-    int ndump = output->ndump;
-    Dump **dump = output->dump;
-    for (int i=0; i < ndump; ++i) {
-      if (strcmp(dump[i]->id,name) == 0)
-        return true;
-    }
+    if (output->get_dump_by_id(name)) return true;
   } else if (strcmp(category,"fix") == 0) {
-    for (const auto &fix : modify->get_fix_list()) {
-      if (strcmp(fix->id,name) == 0)
-        return true;
-    }
+    if (modify->get_fix_by_id(name)) return true;
   } else if (strcmp(category,"group") == 0) {
-    int ngroup = group->ngroup;
-    char **names = group->names;
-    for (int i=0; i < ngroup; ++i) {
-      if (strcmp(names[i],name) == 0)
-        return true;
-    }
+    if (group->find(name) >= 0) return true;
   } else if (strcmp(category,"region") == 0) {
-    for (auto &reg : domain->get_region_list())
-      if (strcmp(reg->id,name) == 0) return true;
+    if (domain->get_region_by_id(name)) return true;
   } else if (strcmp(category,"variable") == 0) {
-    int nvar = input->variable->nvar;
-    char **names = input->variable->names;
-
-    for (int i=0; i < nvar; ++i) {
-      if (strcmp(names[i],name) == 0)
-        return true;
-    }
+    if (input->variable->find(name) >= 0) return true;
   } else error->all(FLERR,"Unknown category for info is_defined(): {}", category);
 
   return false;
diff --git a/src/input.cpp b/src/input.cpp
index 2979503d30..09e5d6decb 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -33,6 +33,7 @@
 #include "improper.h"
 #include "integrate.h"
 #include "kspace.h"
+#include "label_map.h"
 #include "memory.h"
 #include "min.h"
 #include "modify.h"
@@ -211,7 +212,7 @@ void Input::file()
 
         mstart = m;
 
-        while (1) {
+        while (true) {
           if (maxline-m < 2) reallocate(line,maxline,0);
 
           // end of file reached, so break
@@ -436,18 +437,18 @@ void Input::parse()
     }
     if (*ptr == '\'') {
       ptrmatch = strchr(ptr+1,'\'');
-      if (ptrmatch == NULL)
+      if (ptrmatch == nullptr)
         error->all(FLERR,"Unmatched single quote in command");
       ptr = ptrmatch + 1;
     } else if (*ptr == '"') {
       if (strstr(ptr,"\"\"\"") == ptr) {
         ptrmatch = strstr(ptr+3,"\"\"\"");
-        if (ptrmatch == NULL)
+        if (ptrmatch == nullptr)
           error->all(FLERR,"Unmatched triple quote in command");
         ptr = ptrmatch + 3;
       } else {
         ptrmatch = strchr(ptr+1,'"');
-        if (ptrmatch == NULL)
+        if (ptrmatch == nullptr)
           error->all(FLERR,"Unmatched double quote in command");
         ptr = ptrmatch + 1;
       }
@@ -668,7 +669,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
 
     } else if (*ptr == '\'') {
       ptrmatch = strchr(ptr+1,'\'');
-      if (ptrmatch == NULL)
+      if (ptrmatch == nullptr)
         error->all(FLERR,"Unmatched single quote in command");
       nchars = ptrmatch+1 - ptr;
       strncpy(ptr2,ptr,nchars);
@@ -677,7 +678,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
     } else if (*ptr == '"') {
       if (strstr(ptr,"\"\"\"") == ptr) {
         ptrmatch = strstr(ptr+3,"\"\"\"");
-        if (ptrmatch == NULL)
+        if (ptrmatch == nullptr)
           error->all(FLERR,"Unmatched triple quote in command");
         nchars = ptrmatch+3 - ptr;
         strncpy(ptr2,ptr,nchars);
@@ -685,7 +686,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
         ptr2 += nchars;
       } else {
         ptrmatch = strchr(ptr+1,'"');
-        if (ptrmatch == NULL)
+        if (ptrmatch == nullptr)
           error->all(FLERR,"Unmatched double quote in command");
         nchars = ptrmatch+1 - ptr;
         strncpy(ptr2,ptr,nchars);
@@ -789,6 +790,7 @@ int Input::execute_command()
   else if (!strcmp(command,"improper_style")) improper_style();
   else if (!strcmp(command,"kspace_modify")) kspace_modify();
   else if (!strcmp(command,"kspace_style")) kspace_style();
+  else if (!strcmp(command,"labelmap")) labelmap();
   else if (!strcmp(command,"lattice")) lattice();
   else if (!strcmp(command,"mass")) mass();
   else if (!strcmp(command,"min_modify")) min_modify();
@@ -860,7 +862,7 @@ int Input::execute_command()
 
 void Input::clear()
 {
-  if (narg > 0) error->all(FLERR,"Illegal clear command");
+  if (narg > 0) error->all(FLERR,"Illegal clear command: unexpected arguments but found {}", narg);
   lmp->destroy();
   lmp->create();
   lmp->post_create();
@@ -870,7 +872,7 @@ void Input::clear()
 
 void Input::echo()
 {
-  if (narg != 1) error->all(FLERR,"Illegal echo command");
+  if (narg != 1) error->all(FLERR,"Illegal echo command: expected 1 argument but found {}", narg);
 
   if (strcmp(arg[0],"none") == 0) {
     echo_screen = 0;
@@ -884,14 +886,14 @@ void Input::echo()
   } else if (strcmp(arg[0],"both") == 0) {
     echo_screen = 1;
     echo_log = 1;
-  } else error->all(FLERR,"Illegal echo command");
+  } else error->all(FLERR,"Unknown echo keyword: {}", arg[0]);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void Input::ifthenelse()
 {
-  if (narg < 3) error->all(FLERR,"Illegal if command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "if", error);
 
   // substitute for variables in Boolean expression for "if"
   // in case expression was enclosed in quotes
@@ -908,7 +910,7 @@ void Input::ifthenelse()
 
   // bound "then" commands
 
-  if (strcmp(arg[1],"then") != 0) error->all(FLERR,"Illegal if command");
+  if (strcmp(arg[1],"then") != 0) error->all(FLERR,"Illegal if command: expected \"then\" but found \"{}\"", arg[1]);
 
   int first = 2;
   int iarg = first;
@@ -923,13 +925,13 @@ void Input::ifthenelse()
 
   if (btest != 0.0) {
     int ncommands = last-first + 1;
-    if (ncommands <= 0) error->all(FLERR,"Illegal if command");
+    if (ncommands <= 0) utils::missing_cmd_args(FLERR, "if then", error);
 
     auto commands = new char*[ncommands];
     ncommands = 0;
     for (int i = first; i <= last; i++) {
       n = strlen(arg[i]) + 1;
-      if (n == 1) error->all(FLERR,"Illegal if command");
+      if (n == 1) error->all(FLERR,"Illegal if then command: execute command is empty");
       commands[ncommands] = new char[n];
       strcpy(commands[ncommands],arg[i]);
       ncommands++;
@@ -954,7 +956,7 @@ void Input::ifthenelse()
   // bound and execute "elif" or "else" commands
 
   while (iarg != narg) {
-    if (iarg+2 > narg) error->all(FLERR,"Illegal if command");
+    if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "if then", error);
     if (strcmp(arg[iarg],"elif") == 0) {
       n = strlen(arg[iarg+1]) + 1;
       if (n > maxline) reallocate(line,maxline,n);
@@ -976,13 +978,13 @@ void Input::ifthenelse()
     if (btest == 0.0) continue;
 
     int ncommands = last-first + 1;
-    if (ncommands <= 0) error->all(FLERR,"Illegal if command");
+    if (ncommands <= 0) utils::missing_cmd_args(FLERR, "if elif/else", error);
 
     auto commands = new char*[ncommands];
     ncommands = 0;
     for (int i = first; i <= last; i++) {
       n = strlen(arg[i]) + 1;
-      if (n == 1) error->all(FLERR,"Illegal if command");
+      if (n == 1) error->all(FLERR,"Illegal if elif/else command: execute command is empty");
       commands[ncommands] = new char[n];
       strcpy(commands[ncommands],arg[i]);
       ncommands++;
@@ -1038,7 +1040,7 @@ void Input::include()
 
 void Input::jump()
 {
-  if (narg < 1 || narg > 2) error->all(FLERR,"Illegal jump command");
+  if (narg < 1 || narg > 2) error->all(FLERR,"Illegal jump command: expected 1 or 2 argument(s) but found {}", narg);
 
   if (jump_skip) {
     jump_skip = 0;
@@ -1069,7 +1071,7 @@ void Input::jump()
 
 void Input::label()
 {
-  if (narg != 1) error->all(FLERR,"Illegal label command");
+  if (narg != 1) error->all(FLERR,"Illegal label command: expected 1 argument but found {}", narg);
   if (label_active && strcmp(labelstr,arg[0]) == 0) label_active = 0;
 }
 
@@ -1077,12 +1079,12 @@ void Input::label()
 
 void Input::log()
 {
-  if ((narg < 1) || (narg > 2)) error->all(FLERR,"Illegal log command");
+  if ((narg < 1) || (narg > 2)) error->all(FLERR,"Illegal log command: expected 1 or 2 argument(s) but found {}", narg);
 
   int appendflag = 0;
   if (narg == 2) {
     if (strcmp(arg[1],"append") == 0) appendflag = 1;
-    else error->all(FLERR,"Illegal log command");
+    else error->all(FLERR,"Unknown log keyword: {}", arg[1]);
   }
 
   if (me == 0) {
@@ -1112,7 +1114,7 @@ void Input::next_command()
 
 void Input::partition()
 {
-  if (narg < 3) error->all(FLERR,"Illegal partition command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "partition", error);
 
   int ilo,ihi;
   int yesflag = utils::logical(FLERR,arg[0],false,lmp);
@@ -1138,7 +1140,7 @@ void Input::partition()
 
 void Input::print()
 {
-  if (narg < 1) error->all(FLERR,"Illegal print command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "print", error);
 
   // copy 1st arg back into line (copy is being used)
   // check maxline since arg[0] could have been expanded by variables
@@ -1158,7 +1160,7 @@ void Input::print()
   int iarg = 1;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"file") == 0 || strcmp(arg[iarg],"append") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal print command");
+      if (iarg+2 > narg) error->all(FLERR,"Illegal print {} command: missing argument(s)", arg[iarg]);
       if (me == 0) {
         if (fp != nullptr) fclose(fp);
         if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w");
@@ -1168,14 +1170,14 @@ void Input::print()
       }
       iarg += 2;
     } else if (strcmp(arg[iarg],"screen") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal print command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "print screen", error);
       screenflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"universe") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal print command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "print universe", error);
       universeflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
-    } else error->all(FLERR,"Illegal print command");
+    } else error->all(FLERR,"Unknown print keyword: {}", arg[iarg]);
   }
 
   if (me == 0) {
@@ -1205,7 +1207,7 @@ void Input::quit()
 {
   if (narg == 0) error->done(0); // 1 would be fully backwards compatible
   if (narg == 1) error->done(utils::inumeric(FLERR,arg[0],false,lmp));
-  error->all(FLERR,"Illegal quit command");
+  error->all(FLERR,"Illegal quit command: expected 0 or 1 argument but found {}", narg);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1214,10 +1216,10 @@ void Input::shell()
 {
   int rv,err;
 
-  if (narg < 1) error->all(FLERR,"Illegal shell command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "shell", error);
 
   if (strcmp(arg[0],"cd") == 0) {
-    if (narg != 2) error->all(FLERR,"Illegal shell cd command");
+    if (narg != 2) error->all(FLERR,"Illegal shell command: expected 2 argument but found {}", narg);
     rv = (platform::chdir(arg[1]) < 0) ? errno : 0;
     MPI_Reduce(&rv,&err,1,MPI_INT,MPI_MAX,0,world);
     errno = err;
@@ -1225,7 +1227,7 @@ void Input::shell()
       error->warning(FLERR, "Shell command 'cd {}' failed with error '{}'", arg[1], utils::getsyserror());
     }
   } else if (strcmp(arg[0],"mkdir") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal shell mkdir command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "shell mkdir", error);
     if (me == 0) {
       for (int i = 1; i < narg; i++) {
         rv = (platform::mkdir(arg[i]) < 0) ? errno : 0;
@@ -1235,7 +1237,7 @@ void Input::shell()
       }
     }
   } else if (strcmp(arg[0],"mv") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal shell mv command");
+    if (narg != 3) error->all(FLERR,"Illegal shell command: expected 3 argument but found {}", narg);
     if (me == 0) {
       if (platform::path_is_directory(arg[2])) {
         if (system(fmt::format("mv {} {}", arg[1], arg[2]).c_str()))
@@ -1248,7 +1250,7 @@ void Input::shell()
       }
     }
   } else if (strcmp(arg[0],"rm") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal shell rm command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "shell rm", error);
     if (me == 0) {
       int i = 1;
       bool warn = true;
@@ -1264,7 +1266,7 @@ void Input::shell()
       }
     }
   } else if (strcmp(arg[0],"rmdir") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal shell rmdir command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "shell rmdir", error);
     if (me == 0) {
       for (int i = 1; i < narg; i++) {
         if (platform::rmdir(arg[i]) < 0)
@@ -1273,7 +1275,7 @@ void Input::shell()
       }
     }
   } else if (strcmp(arg[0],"putenv") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal shell putenv command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "shell putenv", error);
     for (int i = 1; i < narg; i++) {
       rv = 0;
       if (arg[i]) rv = platform::putenv(arg[i]);
@@ -1326,7 +1328,10 @@ void Input::angle_coeff()
     error->all(FLERR,"Angle_coeff command before angle_style is defined");
   if (atom->avec->angles_allow == 0)
     error->all(FLERR,"Angle_coeff command when no angles allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::ANGLE, lmp);
+  if (newarg) arg[0] = newarg;
   force->angle->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1351,7 +1356,7 @@ void Input::atom_modify()
 
 void Input::atom_style()
 {
-  if (narg < 1) error->all(FLERR,"Illegal atom_style command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "atom_style", error);
   if (domain->box_exist)
     error->all(FLERR,"Atom_style command after simulation box is defined");
   atom->create_avec(arg[0],narg-1,&arg[1],1);
@@ -1367,7 +1372,10 @@ void Input::bond_coeff()
     error->all(FLERR,"Bond_coeff command before bond_style is defined");
   if (atom->avec->bonds_allow == 0)
     error->all(FLERR,"Bond_coeff command when no bonds allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::BOND, lmp);
+  if (newarg) arg[0] = newarg;
   force->bond->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1470,7 +1478,10 @@ void Input::dihedral_coeff()
     error->all(FLERR,"Dihedral_coeff command before dihedral_style is defined");
   if (atom->avec->dihedrals_allow == 0)
     error->all(FLERR,"Dihedral_coeff command when no dihedrals allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::DIHEDRAL, lmp);
+  if (newarg) arg[0] = newarg;
   force->dihedral->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1488,12 +1499,12 @@ void Input::dihedral_style()
 
 void Input::dimension()
 {
-  if (narg != 1) error->all(FLERR,"Illegal dimension command");
+  if (narg != 1) error->all(FLERR,"Illegal dimension command: expected 1 argument but found {}", narg);
   if (domain->box_exist)
     error->all(FLERR,"Dimension command after simulation box is defined");
   domain->dimension = utils::inumeric(FLERR,arg[0],false,lmp);
   if (domain->dimension != 2 && domain->dimension != 3)
-    error->all(FLERR,"Illegal dimension command");
+    error->all(FLERR, "Invalid dimension argument: {}", arg[0]);
 
   // must reset default extra_dof of all computes
   // since some were created before dimension command is encountered
@@ -1547,7 +1558,10 @@ void Input::improper_coeff()
     error->all(FLERR,"Improper_coeff command before improper_style is defined");
   if (atom->avec->impropers_allow == 0)
     error->all(FLERR,"Improper_coeff command when no impropers allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::IMPROPER, lmp);
+  if (newarg) arg[0] = newarg;
   force->improper->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1577,6 +1591,14 @@ void Input::kspace_style()
   force->create_kspace(arg[0],1);
   if (force->kspace) force->kspace->settings(narg-1,&arg[1]);
 }
+/* ---------------------------------------------------------------------- */
+
+void Input::labelmap()
+{
+  if (domain->box_exist == 0) error->all(FLERR,"Labelmap command before simulation box is defined");
+  if (!atom->labelmapflag) atom->add_label_map();
+  atom->lmap->modify_lmap(narg,arg);
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -1589,7 +1611,7 @@ void Input::lattice()
 
 void Input::mass()
 {
-  if (narg != 2) error->all(FLERR,"Illegal mass command");
+  if (narg != 2) error->all(FLERR,"Illegal mass command: expected 2 arguments but found {}", narg);
   if (domain->box_exist == 0)
     error->all(FLERR,"Mass command before simulation box is defined");
   atom->set_mass(FLERR,narg,arg);
@@ -1676,14 +1698,12 @@ void Input::package()
 
   } else if (strcmp(arg[0],"kokkos") == 0) {
     if (lmp->kokkos == nullptr || lmp->kokkos->kokkos_exists == 0)
-      error->all(FLERR,
-                 "Package kokkos command without KOKKOS package enabled");
+      error->all(FLERR, "Package kokkos command without KOKKOS package enabled");
     lmp->kokkos->accelerator(narg-1,&arg[1]);
 
   } else if (strcmp(arg[0],"omp") == 0) {
     if (!modify->check_package("OMP"))
-      error->all(FLERR,
-                 "Package omp command without OPENMP package installed");
+      error->all(FLERR, "Package omp command without OPENMP package installed");
 
     std::string fixcmd = "package_omp all OMP";
     for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i];
@@ -1691,14 +1711,13 @@ void Input::package()
 
  } else if (strcmp(arg[0],"intel") == 0) {
     if (!modify->check_package("INTEL"))
-      error->all(FLERR,
-                 "Package intel command without INTEL package installed");
+      error->all(FLERR, "Package intel command without INTEL package installed");
 
     std::string fixcmd = "package_intel all INTEL";
     for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i];
     modify->add_fix(fixcmd);
 
-  } else error->all(FLERR,"Illegal package command");
+  } else error->all(FLERR,"Unknown package keyword: {}", arg[0]);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1710,9 +1729,30 @@ void Input::pair_coeff()
   if (force->pair == nullptr)
     error->all(FLERR,"Pair_coeff command before pair_style is defined");
   if ((narg < 2) || (force->pair->one_coeff && ((strcmp(arg[0],"*") != 0)
-                                               || (strcmp(arg[1],"*") != 0))))
+                                             || (strcmp(arg[1],"*") != 0))))
     error->all(FLERR,"Incorrect args for pair coefficients");
+
+  char *newarg0 = utils::expand_type(FLERR, arg[0], Atom::ATOM, lmp);
+  if (newarg0) arg[0] = newarg0;
+  char *newarg1 = utils::expand_type(FLERR, arg[1], Atom::ATOM, lmp);
+  if (newarg1) arg[1] = newarg1;
+
+  // if arg[1] < arg[0], and neither contain a wildcard, reorder
+
+  int itype,jtype;
+  if (strchr(arg[0],'*') == nullptr && strchr(arg[1],'*') == nullptr) {
+    itype = utils::numeric(FLERR,arg[0],false,lmp);
+    jtype = utils::numeric(FLERR,arg[1],false,lmp);
+    if (jtype < itype) {
+      char *str = arg[0];
+      arg[0] = arg[1];
+      arg[1] = str;
+    }
+  }
+
   force->pair->coeff(narg,arg);
+  delete[] newarg0;
+  delete[] newarg1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1731,7 +1771,7 @@ void Input::pair_modify()
 
 void Input::pair_style()
 {
-  if (narg < 1) error->all(FLERR,"Illegal pair_style command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "pair_style", error);
   if (force->pair) {
     std::string style = arg[0];
     int match = 0;
@@ -1948,7 +1988,7 @@ void Input::unfix()
 
 void Input::units()
 {
-  if (narg != 1) error->all(FLERR,"Illegal units command");
+  if (narg != 1) error->all(FLERR,"Illegal units command: expected 1 argument but found {}", narg);
   if (domain->box_exist)
     error->all(FLERR,"Units command after simulation box is defined");
   update->set_units(arg[0]);
diff --git a/src/input.h b/src/input.h
index f54d2ea4e5..5bd531ca0a 100644
--- a/src/input.h
+++ b/src/input.h
@@ -34,12 +34,11 @@ class Input : protected Pointers {
 
   Input(class LAMMPS *, int, char **);
   ~Input() override;
-  void file();                       // process all input
-  void file(const char *);           // process an input script
-  char *one(const std::string &);    // process a single command
-  void substitute(char *&, char *&, int &, int &, int);
-  // substitute for variables in a string
-  void write_echo(const std::string &);    // send text to active echo file pointers
+  void file();                                             // process all input
+  void file(const char *);                                 // process an input script
+  char *one(const std::string &);                          // process a single command
+  void substitute(char *&, char *&, int &, int &, int);    // substitute for variables in a string
+  void write_echo(const std::string &);                    // send text to active echo file pointers
 
  protected:
   char *command;      // ptr to current command
@@ -113,6 +112,7 @@ class Input : protected Pointers {
   void improper_style();
   void kspace_modify();
   void kspace_style();
+  void labelmap();
   void lattice();
   void mass();
   void min_modify();
diff --git a/src/label_map.cpp b/src/label_map.cpp
new file mode 100644
index 0000000000..392a9b7ddd
--- /dev/null
+++ b/src/label_map.cpp
@@ -0,0 +1,489 @@
+/* ----------------------------------------------------------------------
+   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 "label_map.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+LabelMap::LabelMap(LAMMPS *_lmp, int _natomtypes, int _nbondtypes, int _nangletypes,
+                   int _ndihedraltypes, int _nimpropertypes) :
+    Pointers(_lmp),
+    natomtypes(_natomtypes), nbondtypes(_nbondtypes), nangletypes(_nangletypes),
+    ndihedraltypes(_ndihedraltypes), nimpropertypes(_nimpropertypes)
+{
+  lmap2lmap.atom = lmap2lmap.bond = lmap2lmap.angle = lmap2lmap.dihedral = lmap2lmap.improper =
+      nullptr;
+  reset_type_labels();
+}
+
+/* ---------------------------------------------------------------------- */
+
+LabelMap::~LabelMap()
+{
+  delete[] lmap2lmap.atom;
+  delete[] lmap2lmap.bond;
+  delete[] lmap2lmap.angle;
+  delete[] lmap2lmap.dihedral;
+  delete[] lmap2lmap.improper;
+}
+
+/* ----------------------------------------------------------------------
+   reset/allocate character-based type arrays (labels) of length ntypes
+------------------------------------------------------------------------- */
+
+void LabelMap::reset_type_labels()
+{
+  typelabel_map.clear();
+  typelabel.resize(natomtypes);
+  delete[] lmap2lmap.atom;
+  lmap2lmap.atom = new int[natomtypes];
+  for (auto &i : typelabel) i.clear();
+  memset(lmap2lmap.atom, 0, natomtypes * sizeof(int));
+
+  btypelabel_map.clear();
+  btypelabel.resize(nbondtypes);
+  delete[] lmap2lmap.bond;
+  for (auto &i : btypelabel) i.clear();
+  lmap2lmap.bond = new int[nbondtypes];
+  memset(lmap2lmap.bond, 0, nbondtypes * sizeof(int));
+
+  atypelabel_map.clear();
+  atypelabel.resize(nangletypes);
+  delete[] lmap2lmap.angle;
+  for (auto &i : atypelabel) i.clear();
+  lmap2lmap.angle = new int[nangletypes];
+  memset(lmap2lmap.angle, 0, nangletypes * sizeof(int));
+
+  dtypelabel_map.clear();
+  dtypelabel.resize(ndihedraltypes);
+  delete[] lmap2lmap.dihedral;
+  for (auto &i : dtypelabel) i.clear();
+  lmap2lmap.dihedral = new int[ndihedraltypes];
+  memset(lmap2lmap.dihedral, 0, ndihedraltypes * sizeof(int));
+
+  itypelabel_map.clear();
+  itypelabel.resize(nimpropertypes);
+  delete[] lmap2lmap.improper;
+  for (auto &i : itypelabel) i.clear();
+  lmap2lmap.improper = new int[nimpropertypes];
+  memset(lmap2lmap.improper, 0, nimpropertypes * sizeof(int));
+}
+
+/* ----------------------------------------------------------------------
+   labelmap command in input script
+------------------------------------------------------------------------- */
+
+void LabelMap::modify_lmap(int narg, char **arg)
+{
+  if ((narg < 1) || ((narg > 2) && ((narg % 2) == 0)))
+    error->all(FLERR, "Incorrect number of arguments for labelmap command");
+
+  int ntypes;
+  std::vector<std::string> *labels;
+  std::unordered_map<std::string, int> *labels_map;
+  const std::string tlabel(arg[0]);
+  if (tlabel == "atom") {
+    ntypes = natomtypes;
+    labels = &typelabel;
+    labels_map = &typelabel_map;
+  } else if (tlabel == "bond") {
+    ntypes = nbondtypes;
+    labels = &btypelabel;
+    labels_map = &btypelabel_map;
+  } else if (tlabel == "angle") {
+    ntypes = nangletypes;
+    labels = &atypelabel;
+    labels_map = &atypelabel_map;
+  } else if (tlabel == "dihedral") {
+    ntypes = ndihedraltypes;
+    labels = &dtypelabel;
+    labels_map = &dtypelabel_map;
+  } else if (tlabel == "improper") {
+    ntypes = nimpropertypes;
+    labels = &itypelabel;
+    labels_map = &itypelabel_map;
+  } else if (tlabel == "clear") {
+    if (narg != 1) error->all(FLERR, "Incorrect number of arguments for labelmap clear command");
+    reset_type_labels();
+    return;
+  } else if (tlabel == "write") {
+    if (narg != 2) error->all(FLERR, "Incorrect number of arguments for labelmap write command");
+    write_map(arg[1]);
+    return;
+  } else
+    error->all(FLERR, "Unknown labelmap keyword {}", tlabel);
+
+  int iarg = 1;
+  if (narg == 1) utils::missing_cmd_args(FLERR, "labelmap " + tlabel, error);
+  while (iarg < narg) {
+    if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "labelmap " + tlabel, error);
+    if (ntypes < 1) error->all(FLERR, "No {} types allowed with current box settings", tlabel);
+    int itype = utils::inumeric(FLERR, arg[iarg++], false, lmp);
+    if ((itype < 1) || (itype > ntypes))
+      error->all(FLERR, "Labelmap {} type {} must be within 1-{}", tlabel, itype, ntypes);
+    std::string slabel = utils::utf8_subst(utils::trim(arg[iarg++]));
+    if (utils::is_type(slabel) != 1)
+      error->all(FLERR, "Type label string {} for {} type {} is invalid", slabel, tlabel, itype);
+    int found = search(slabel, (*labels_map));
+    if ((found != -1) && (found != itype))
+      error->all(FLERR, "The {} type label {} is already in use for type {}", tlabel, slabel,
+                 (*labels_map)[slabel]);
+    std::string &str = (*labels)[itype - 1];
+    if (!str.empty()) (*labels_map).erase(str);
+    str = slabel;
+    (*labels_map)[slabel] = itype;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   copy another map (lmap2) into this one
+   if label already exists, leave in place
+   else, put new label in next available slot
+------------------------------------------------------------------------- */
+
+void LabelMap::merge_lmap(LabelMap *lmap2, int mode)
+{
+  switch (mode) {
+    case Atom::ATOM:
+      for (auto &it : lmap2->typelabel) find_or_create(it, typelabel, typelabel_map);
+      break;
+    case Atom::BOND:
+      for (auto &it : lmap2->btypelabel) find_or_create(it, btypelabel, btypelabel_map);
+      break;
+    case Atom::ANGLE:
+      for (auto &it : lmap2->atypelabel) find_or_create(it, atypelabel, atypelabel_map);
+      break;
+    case Atom::DIHEDRAL:
+      for (auto &it : lmap2->dtypelabel) find_or_create(it, dtypelabel, dtypelabel_map);
+      break;
+    case Atom::IMPROPER:
+      for (auto &it : lmap2->itypelabel) find_or_create(it, itypelabel, itypelabel_map);
+      break;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   get mapping between this label map and another (lmap2)
+   values of lmap2lmap point to equivalent types in lmap2
+------------------------------------------------------------------------- */
+
+void LabelMap::create_lmap2lmap(LabelMap *lmap2, int mode)
+{
+  switch (mode) {
+    case Atom::ATOM:
+      for (int i = 0; i < natomtypes; ++i)
+        lmap2lmap.atom[i] = search(typelabel[i], lmap2->typelabel_map);
+      break;
+    case Atom::BOND:
+      for (int i = 0; i < nbondtypes; ++i)
+        lmap2lmap.bond[i] = search(btypelabel[i], lmap2->btypelabel_map);
+      break;
+    case Atom::ANGLE:
+      for (int i = 0; i < nangletypes; ++i)
+        lmap2lmap.angle[i] = search(atypelabel[i], lmap2->atypelabel_map);
+      break;
+    case Atom::DIHEDRAL:
+      for (int i = 0; i < ndihedraltypes; ++i)
+        lmap2lmap.dihedral[i] = search(dtypelabel[i], lmap2->dtypelabel_map);
+      break;
+    case Atom::IMPROPER:
+      for (int i = 0; i < nimpropertypes; ++i)
+        lmap2lmap.improper[i] = search(itypelabel[i], lmap2->itypelabel_map);
+      break;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   find type label with name or create type if it doesn't exist
+   return numeric type
+------------------------------------------------------------------------- */
+
+int LabelMap::find_or_create(const std::string &mylabel, std::vector<std::string> &labels,
+                             std::unordered_map<std::string, int> &labels_map)
+{
+  auto search = labels_map.find(mylabel);
+  if (search != labels_map.end()) return search->second;
+
+  // if no match found, create new label at next available index
+  // label map assumed to be intialized with numeric index
+  // user labels are assumed to be alphanumeric (not a number)
+
+  auto labels_map_size = labels_map.size();
+  if (labels_map_size < labels.size()) {
+    labels[labels_map_size] = mylabel;
+    int index = static_cast<int>(labels_map_size + 1);
+    labels_map[mylabel] = index;
+    return index;
+  }
+
+  // if label cannot be found or created, need more space reserved
+
+  error->all(FLERR, "Topology type exceeds system topology type");
+
+  // never reaches here, just to prevent compiler warning
+
+  return -1;
+}
+
+/* ----------------------------------------------------------------------
+   return numeric type given a type label
+   return -1 if type not yet defined
+------------------------------------------------------------------------- */
+
+int LabelMap::find(const std::string &mylabel, int mode) const
+{
+  switch (mode) {
+    case Atom::ATOM:
+      return search(mylabel, typelabel_map);
+      break;
+    case Atom::BOND:
+      return search(mylabel, btypelabel_map);
+      break;
+    case Atom::ANGLE:
+      return search(mylabel, atypelabel_map);
+      break;
+    case Atom::DIHEDRAL:
+      return search(mylabel, dtypelabel_map);
+      break;
+    case Atom::IMPROPER:
+      return search(mylabel, itypelabel_map);
+      break;
+    default:
+      return -1;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   get type given type labels map
+   return -1 if type not yet defined
+------------------------------------------------------------------------- */
+
+int LabelMap::search(const std::string &mylabel,
+                     const std::unordered_map<std::string, int> &labels_map) const
+{
+  auto search = labels_map.find(mylabel);
+  if (search == labels_map.end()) return -1;
+  return search->second;
+}
+
+/* ----------------------------------------------------------------------
+   check that all types have been assigned a unique type label
+------------------------------------------------------------------------- */
+
+bool LabelMap::is_complete(int mode) const
+{
+  switch (mode) {
+    case Atom::ATOM:
+      return static_cast<int>(typelabel_map.size()) == natomtypes;
+      break;
+    case Atom::BOND:
+      return static_cast<int>(btypelabel_map.size()) == nbondtypes;
+      break;
+    case Atom::ANGLE:
+      return static_cast<int>(atypelabel_map.size()) == nangletypes;
+      break;
+    case Atom::DIHEDRAL:
+      return static_cast<int>(dtypelabel_map.size()) == ndihedraltypes;
+      break;
+    case Atom::IMPROPER:
+      return static_cast<int>(itypelabel_map.size()) == nimpropertypes;
+      break;
+  }
+  return false;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void LabelMap::write_data(FILE *fp)
+{
+  if (is_complete(Atom::ATOM)) {
+    fmt::print(fp, "\nAtom Type Labels\n\n");
+    for (int i = 0; i < natomtypes; i++) fmt::print(fp, "{} {}\n", i + 1, typelabel[i]);
+  }
+
+  if (force->bond && is_complete(Atom::BOND)) {
+    fmt::print(fp, "\nBond Type Labels\n\n");
+    for (int i = 0; i < nbondtypes; i++) fmt::print(fp, "{} {}\n", i + 1, btypelabel[i]);
+  }
+
+  if (force->angle && is_complete(Atom::ANGLE)) {
+    fmt::print(fp, "\nAngle Type Labels\n\n");
+    for (int i = 0; i < nangletypes; i++) fmt::print(fp, "{} {}\n", i + 1, atypelabel[i]);
+  }
+
+  if (force->dihedral && is_complete(Atom::DIHEDRAL)) {
+    fmt::print(fp, "\nDihedral Type Labels\n\n");
+    for (int i = 0; i < ndihedraltypes; i++) fmt::print(fp, "{} {}\n", i + 1, dtypelabel[i]);
+  }
+
+  if (force->improper && is_complete(Atom::IMPROPER)) {
+    fmt::print(fp, "\nImproper Type Labels\n\n");
+    for (int i = 0; i < nimpropertypes; i++) fmt::print(fp, "{} {}\n", i + 1, itypelabel[i]);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void LabelMap::read_restart(FILE *fp)
+{
+  char *charlabel;
+
+  for (int i = 0; i < natomtypes; i++) {
+    charlabel = read_string(fp);
+    typelabel[i] = charlabel;
+    typelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < nbondtypes; i++) {
+    charlabel = read_string(fp);
+    btypelabel[i] = charlabel;
+    btypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < nangletypes; i++) {
+    charlabel = read_string(fp);
+    atypelabel[i] = charlabel;
+    atypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < ndihedraltypes; i++) {
+    charlabel = read_string(fp);
+    dtypelabel[i] = charlabel;
+    dtypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < nimpropertypes; i++) {
+    charlabel = read_string(fp);
+    itypelabel[i] = charlabel;
+    itypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void LabelMap::write_restart(FILE *fp)
+{
+  for (int i = 0; i < natomtypes; i++) write_string(typelabel[i], fp);
+
+  for (int i = 0; i < nbondtypes; i++) write_string(btypelabel[i], fp);
+
+  for (int i = 0; i < nangletypes; i++) write_string(atypelabel[i], fp);
+
+  for (int i = 0; i < ndihedraltypes; i++) write_string(dtypelabel[i], fp);
+
+  for (int i = 0; i < nimpropertypes; i++) write_string(itypelabel[i], fp);
+}
+
+/* ----------------------------------------------------------------------
+   read a char string (including nullptr) and bcast it
+   str is allocated here, ptr is returned, caller must deallocate
+------------------------------------------------------------------------- */
+
+char *LabelMap::read_string(FILE *fp)
+{
+  int n = read_int(fp);
+  if (n < 0) error->all(FLERR, "Illegal size string or corrupt restart");
+  char *value = new char[n];
+  if (comm->me == 0) utils::sfread(FLERR, value, sizeof(char), n, fp, nullptr, error);
+  MPI_Bcast(value, n, MPI_CHAR, 0, world);
+  return value;
+}
+
+/* ----------------------------------------------------------------------
+   write a flag and a C-style char string (including the terminating null
+   byte) into the restart file
+------------------------------------------------------------------------- */
+
+void LabelMap::write_string(const std::string &str, FILE *fp)
+{
+  const char *cstr = str.c_str();
+  int n = strlen(cstr) + 1;
+  fwrite(&n, sizeof(int), 1, fp);
+  fwrite(cstr, sizeof(char), n, fp);
+}
+
+/* ----------------------------------------------------------------------
+   read an int from restart file and bcast it
+------------------------------------------------------------------------- */
+
+int LabelMap::read_int(FILE *fp)
+{
+  int value;
+  if ((comm->me == 0) && (fread(&value, sizeof(int), 1, fp) < 1)) value = -1;
+  MPI_Bcast(&value, 1, MPI_INT, 0, world);
+  return value;
+}
+
+/* ----------------------------------------------------------------------
+   write out all current label map values as labelmap commands
+------------------------------------------------------------------------- */
+
+void LabelMap::write_map(const std::string &filename)
+{
+  if (comm->me == 0) {
+    FILE *fp = fopen(filename.c_str(), "w");
+    if (!fp) error->one(FLERR, "Cannot open label map file {}: {}", filename, utils::getsyserror());
+    if (typelabel_map.size() > 0) {
+      fputs("labelmap atom", fp);
+      for (int i = 0; i < natomtypes; ++i)
+        if (!typelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, typelabel[i]);
+      fputc('\n', fp);
+    }
+    if (btypelabel_map.size() > 0) {
+      fputs("labelmap bond", fp);
+      for (int i = 0; i < nbondtypes; ++i)
+        if (!btypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, btypelabel[i]);
+      fputc('\n', fp);
+    }
+    if (atypelabel_map.size() > 0) {
+      fputs("labelmap angle", fp);
+      for (int i = 0; i < nangletypes; ++i)
+        if (!atypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, atypelabel[i]);
+      fputc('\n', fp);
+    }
+    if (dtypelabel_map.size() > 0) {
+      fputs("labelmap dihedral", fp);
+      for (int i = 0; i < ndihedraltypes; ++i)
+        if (!dtypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, dtypelabel[i]);
+      fputc('\n', fp);
+    }
+    if (itypelabel_map.size() > 0) {
+      fputs("labelmap improper", fp);
+      for (int i = 0; i < nimpropertypes; ++i)
+        if (!itypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, itypelabel[i]);
+      fputc('\n', fp);
+    }
+    fclose(fp);
+  }
+}
diff --git a/src/label_map.h b/src/label_map.h
new file mode 100644
index 0000000000..9354306c56
--- /dev/null
+++ b/src/label_map.h
@@ -0,0 +1,79 @@
+/* -*- 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_LABEL_MAP_H
+#define LMP_LABEL_MAP_H
+
+#include "pointers.h"    // IWYU pragma: export
+
+#include <unordered_map>
+
+namespace LAMMPS_NS {
+
+class LabelMap : protected Pointers {
+  friend class AtomVec;
+  friend class ReadData;
+
+ public:
+  LabelMap(LAMMPS *lmp, int, int, int, int, int);
+  ~LabelMap();
+
+  void modify_lmap(int, char **);              // labelmap command in the input script
+  void merge_lmap(LabelMap *, int);            // copy another lmap into this one
+  void create_lmap2lmap(LabelMap *, int);      // index mapping between two lmaps
+  int find(const std::string &, int) const;    // find numeric type of type label
+  bool is_complete(int) const;                 // check if all types are assigned
+
+  // input/output for atom class label map
+
+  void write_data(FILE *);
+  void read_restart(FILE *fp);
+  void write_restart(FILE *);
+
+ protected:
+  int natomtypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes;
+  std::vector<std::string> typelabel, btypelabel, atypelabel;
+  std::vector<std::string> dtypelabel, itypelabel;
+  std::unordered_map<std::string, int> typelabel_map;
+  std::unordered_map<std::string, int> btypelabel_map;
+  std::unordered_map<std::string, int> atypelabel_map;
+  std::unordered_map<std::string, int> dtypelabel_map;
+  std::unordered_map<std::string, int> itypelabel_map;
+
+  // per-type data struct mapping this label map to another
+
+  struct Lmap2Lmap {
+    int *atom;
+    int *bond;
+    int *angle;
+    int *dihedral;
+    int *improper;
+  };
+
+  Lmap2Lmap lmap2lmap;
+
+  void reset_type_labels();
+  int find_or_create(const std::string &, std::vector<std::string> &,
+                     std::unordered_map<std::string, int> &);    // look up type or create new type
+  int search(const std::string &,
+             const std::unordered_map<std::string, int> &) const;    // look up type index
+  char *read_string(FILE *);
+  void write_string(const std::string &, FILE *);
+  int read_int(FILE *);
+
+  void write_map(const std::string &);
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
diff --git a/src/lammps.cpp b/src/lammps.cpp
index e78f9e2019..b7318b9b55 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -196,6 +196,7 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
   int citelogfile = CiteMe::VERBOSE;
   char *citefile = nullptr;
   int helpflag = 0;
+  int nonbufflag = 0;
 
   suffix = suffix2 = suffixp = nullptr;
   suffix_enable = 0;
@@ -298,6 +299,11 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
       citeflag = 0;
       iarg++;
 
+    } else if (strcmp(arg[iarg],"-nonbuf") == 0 ||
+               strcmp(arg[iarg],"-nb") == 0) {
+      nonbufflag = 1;
+      iarg++;
+
     } else if (strcmp(arg[iarg],"-package") == 0 ||
                strcmp(arg[iarg],"-pk") == 0) {
       if (iarg+2 > narg)
@@ -520,7 +526,6 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
       utils::flush_buffers(this);
     }
 
-
   // universe is one or more worlds, as setup by partition switch
   // split universe communicator into separate world communicators
   // set world screen, logfile, communicator, infile
@@ -587,6 +592,15 @@ LAMMPS::LAMMPS(int narg, char **arg, MPI_Comm communicator) :
       }
     }
 
+    // make all screen and logfile output unbuffered for debugging crashes
+
+    if (nonbufflag) {
+      if (universe->uscreen) setbuf(universe->uscreen, nullptr);
+      if (universe->ulogfile) setbuf(universe->ulogfile, nullptr);
+      if (screen) setbuf(screen, nullptr);
+      if (logfile) setbuf(logfile, nullptr);
+    }
+
     // screen and logfile messages for universe and world
 
     if ((universe->me == 0) && (!helpflag)) {
diff --git a/src/lammps.h b/src/lammps.h
index 4cdb873db9..811d313d91 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -62,14 +62,14 @@ class LAMMPS {
   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
+  char ***packargs;    // arguments for cmdline package commands
+  int num_package;     // number of cmdline package commands
 
-  MPI_Comm external_comm;      // MPI comm encompassing external programs
-                               // when multiple programs launched by mpirun
-                               // set by -mpicolor command line arg
+  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
+  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/lattice.cpp b/src/lattice.cpp
index be69fc1821..65864f66d8 100644
--- a/src/lattice.cpp
+++ b/src/lattice.cpp
@@ -36,7 +36,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   // parse style arg
 
-  if (narg < 1) error->all(FLERR,"Illegal lattice command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "lattice", error);
 
   if (strcmp(arg[0],"none") == 0) style = NONE;
   else if (strcmp(arg[0],"sc") == 0) style = SC;
@@ -48,10 +48,10 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   else if (strcmp(arg[0],"sq2") == 0) style = SQ2;
   else if (strcmp(arg[0],"hex") == 0) style = HEX;
   else if (strcmp(arg[0],"custom") == 0) style = CUSTOM;
-  else error->all(FLERR,"Illegal lattice command");
+  else error->all(FLERR,"Unknown lattice keyword: {}", arg[0]);
 
   if (style == NONE) {
-    if (narg != 2) error->all(FLERR,"Illegal lattice command");
+    if (narg != 2) error->all(FLERR,"Illegal lattice command: expected 2 arguments but found {}", narg);
 
     // Domain creates a default lattice of style "none"
     //   before Force class is instantiated, just use atof() in that case
@@ -61,7 +61,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     else
       xlattice = ylattice = zlattice = atof(arg[1]);
 
-    if (xlattice <= 0.0) error->all(FLERR,"Illegal lattice command");
+    if (xlattice <= 0.0) error->all(FLERR, "Invalid lattice none argument: {}", arg[1]);
     return;
   }
 
@@ -81,9 +81,9 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   // scale = conversion factor between lattice and box units
 
-  if (narg < 2) error->all(FLERR,"Illegal lattice command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "lattice", error);
   scale = utils::numeric(FLERR,arg[1],false,lmp);
-  if (scale <= 0.0) error->all(FLERR,"Illegal lattice command");
+  if (scale <= 0.0) error->all(FLERR, "Invalid lattice {} argument: {}", arg[0], arg[1]);
 
   // set basis atoms for each style
   // x,y,z = fractional coords within unit cell
@@ -148,23 +148,25 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
   int iarg = 2;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"origin") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice origin", error);
       origin[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       origin[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       origin[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
-      if (origin[0] < 0.0 || origin[0] >= 1.0 ||
-          origin[1] < 0.0 || origin[1] >= 1.0 ||
-          origin[2] < 0.0 || origin[2] >= 1.0)
-        error->all(FLERR,"Illegal lattice command");
+      if (origin[0] < 0.0 || origin[0] >= 1.0)
+        error->all(FLERR, "Invalid lattice origin argument: {}", origin[0]);
+      if (origin[1] < 0.0 || origin[1] >= 1.0)
+        error->all(FLERR, "Invalid lattice origin argument: {}", origin[1]);
+      if (origin[2] < 0.0 || origin[2] >= 1.0)
+        error->all(FLERR, "Invalid lattice origin argument: {}", origin[2]);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"orient") == 0) {
-      if (iarg+5 > narg) error->all(FLERR,"Illegal lattice command");
+      if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "lattice orient", error);
       int dim = -1;
       if (strcmp(arg[iarg+1],"x") == 0) dim = 0;
       else if (strcmp(arg[iarg+1],"y") == 0) dim = 1;
       else if (strcmp(arg[iarg+1],"z") == 0) dim = 2;
-      else error->all(FLERR,"Illegal lattice command");
+      else error->all(FLERR,"Unknown lattice orient argument: {}", arg[iarg+1]);
       int *orient = nullptr;
       if (dim == 0) orient = orientx;
       else if (dim == 1) orient = orienty;
@@ -175,7 +177,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       iarg += 5;
 
     } else if (strcmp(arg[iarg],"spacing") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice spacing", error);
       spaceflag = 1;
       xlattice = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       ylattice = utils::numeric(FLERR,arg[iarg+2],false,lmp);
@@ -183,46 +185,50 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"a1") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice a1", error);
       if (style != CUSTOM)
         error->all(FLERR,
-                   "Invalid option in lattice command for non-custom style");
+                   "Invalid a1 option in lattice command for non-custom style");
       a1[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       a1[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       a1[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       iarg += 4;
     } else if (strcmp(arg[iarg],"a2") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice a2", error);
       if (style != CUSTOM)
         error->all(FLERR,
-                   "Invalid option in lattice command for non-custom style");
+                   "Invalid a2 option in lattice command for non-custom style");
       a2[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       a2[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       a2[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       iarg += 4;
     } else if (strcmp(arg[iarg],"a3") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice a3", error);
       if (style != CUSTOM)
         error->all(FLERR,
-                   "Invalid option in lattice command for non-custom style");
+                   "Invalid a3 option in lattice command for non-custom style");
       a3[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       a3[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       a3[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"basis") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice basis", error);
       if (style != CUSTOM)
         error->all(FLERR,
-                   "Invalid option in lattice command for non-custom style");
+                   "Invalid basis option in lattice command for non-custom style");
       double x = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       double y = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       double z = utils::numeric(FLERR,arg[iarg+3],false,lmp);
-      if (x < 0.0 || x >= 1.0 || y < 0.0 || y >= 1.0 || z < 0.0 || z >= 1.0)
-        error->all(FLERR,"Illegal lattice command");
+      if (x < 0.0 || x >= 1.0)
+        error->all(FLERR, "Invalid lattice basis argument: {}", x);
+      if (y < 0.0 || y >= 1.0)
+        error->all(FLERR, "Invalid lattice basis argument: {}", y);
+      if (z < 0.0 || z >= 1.0)
+        error->all(FLERR, "Invalid lattice basis argument: {}", z);
       add_basis(x,y,z);
       iarg += 4;
-    } else error->all(FLERR,"Illegal lattice command");
+    } else error->all(FLERR,"Unknown lattice keyword: {}", arg[iarg]);
   }
 
   // check settings for errors
diff --git a/src/library.cpp b/src/library.cpp
index cdc0a812c5..fc3700c786 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -234,7 +234,7 @@ fails a null pointer is returned.
 
 void *lammps_open_no_mpi(int argc, char **argv, void **ptr)
 {
-  return lammps_open(argc,argv,MPI_COMM_WORLD,ptr);
+  return lammps_open(argc, argv, MPI_COMM_WORLD, ptr);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -4761,43 +4761,19 @@ int lammps_has_id(void *handle, const char *category, const char *name) {
   auto lmp = (LAMMPS *) handle;
 
   if (strcmp(category,"compute") == 0) {
-    int ncompute = lmp->modify->ncompute;
-    Compute **compute = lmp->modify->compute;
-    for (int i=0; i < ncompute; ++i) {
-      if (strcmp(name,compute[i]->id) == 0) return 1;
-    }
+    if (lmp->modify->get_compute_by_id(name)) return 1;
   } else if (strcmp(category,"dump") == 0) {
-    int ndump = lmp->output->ndump;
-    Dump **dump = lmp->output->dump;
-    for (int i=0; i < ndump; ++i) {
-      if (strcmp(name,dump[i]->id) == 0) return 1;
-    }
+    if (lmp->output->get_dump_by_id(name)) return 1;
   } else if (strcmp(category,"fix") == 0) {
-    for (auto &ifix : lmp->modify->get_fix_list()) {
-      if (strcmp(name,ifix->id) == 0) return 1;
-    }
+    if (lmp->modify->get_fix_by_id(name)) return 1;
   } else if (strcmp(category,"group") == 0) {
-    int ngroup = lmp->group->ngroup;
-    char **groups = lmp->group->names;
-    for (int i=0; i < ngroup; ++i) {
-      if (strcmp(groups[i],name) == 0) return 1;
-    }
+    if (lmp->group->find(name) >= 0) return 1;
   } else if (strcmp(category,"molecule") == 0) {
-    int nmolecule = lmp->atom->nmolecule;
-    Molecule **molecule = lmp->atom->molecules;
-    for (int i=0; i < nmolecule; ++i) {
-      if (strcmp(name,molecule[i]->id) == 0) return 1;
-    }
+    if (lmp->atom->find_molecule(name) >= 0) return 1;
   } else if (strcmp(category,"region") == 0) {
-    for (auto &reg : lmp->domain->get_region_list()) {
-      if (strcmp(name,reg->id) == 0) return 1;
-    }
+    if (lmp->domain->get_region_by_id(name)) return 1;
   } else if (strcmp(category,"variable") == 0) {
-    int nvariable = lmp->input->variable->nvar;
-    char **varnames = lmp->input->variable->names;
-    for (int i=0; i < nvariable; ++i) {
-      if (strcmp(name,varnames[i]) == 0) return 1;
-    }
+    if (lmp->input->variable->find(name) >= 0) return 1;
   }
   return 0;
 }
@@ -4823,11 +4799,11 @@ categories.
 int lammps_id_count(void *handle, const char *category) {
   auto lmp = (LAMMPS *) handle;
   if (strcmp(category,"compute") == 0) {
-    return lmp->modify->ncompute;
+    return lmp->modify->get_compute_list().size();
   } else if (strcmp(category,"dump") == 0) {
-    return lmp->output->ndump;
+    return lmp->output->get_dump_list().size();
   } else if (strcmp(category,"fix") == 0) {
-    return lmp->modify->nfix;
+    return lmp->modify->get_fix_list().size();
   } else if (strcmp(category,"group") == 0) {
     return lmp->group->ngroup;
   } else if (strcmp(category,"molecule") == 0) {
@@ -4865,6 +4841,7 @@ set to an empty string, otherwise 1.
  */
 int lammps_id_name(void *handle, const char *category, int idx, char *buffer, int buf_size) {
   auto lmp = (LAMMPS *) handle;
+  if (idx < 0) return 0;
 
   if (strcmp(category,"compute") == 0) {
     auto icompute = lmp->modify->get_compute_by_index(idx);
@@ -4873,8 +4850,9 @@ int lammps_id_name(void *handle, const char *category, int idx, char *buffer, in
       return 1;
     }
   } else if (strcmp(category,"dump") == 0) {
-    if ((idx >=0) && (idx < lmp->output->ndump)) {
-      strncpy(buffer, lmp->output->dump[idx]->id, buf_size);
+    auto idump = lmp->output->get_dump_by_index(idx);
+    if (idump) {
+      strncpy(buffer, idump->id, buf_size);
       return 1;
     }
   } else if (strcmp(category,"fix") == 0) {
@@ -5093,7 +5071,7 @@ void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalF
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style 'external'", id);
 
-    auto fext = dynamic_cast<FixExternal *>( fix);
+    auto fext = dynamic_cast<FixExternal *>(fix);
     fext->set_callback(callback, ptr);
   }
   END_CAPTURE
@@ -5201,7 +5179,7 @@ void lammps_fix_external_set_energy_global(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto fext = dynamic_cast<FixExternal*>( fix);
+    auto fext = dynamic_cast<FixExternal*>(fix);
     fext->set_energy_global(eng);
   }
   END_CAPTURE
@@ -5249,7 +5227,7 @@ void lammps_fix_external_set_virial_global(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto  fext = dynamic_cast<FixExternal*>( fix);
+    auto  fext = dynamic_cast<FixExternal*>(fix);
     fext->set_virial_global(virial);
   }
   END_CAPTURE
@@ -5297,7 +5275,7 @@ void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto fext = dynamic_cast<FixExternal*>( fix);
+    auto fext = dynamic_cast<FixExternal*>(fix);
     fext->set_energy_peratom(eng);
   }
   END_CAPTURE
@@ -5348,7 +5326,7 @@ void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto  fext = dynamic_cast<FixExternal*>( fix);
+    auto  fext = dynamic_cast<FixExternal*>(fix);
     fext->set_virial_peratom(virial);
   }
   END_CAPTURE
@@ -5392,7 +5370,7 @@ void lammps_fix_external_set_vector_length(void *handle, const char *id, int len
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto fext = dynamic_cast<FixExternal*>( fix);
+    auto fext = dynamic_cast<FixExternal*>(fix);
     fext->set_vector_length(len);
   }
   END_CAPTURE
@@ -5446,7 +5424,7 @@ void lammps_fix_external_set_vector(void *handle, const char *id, int idx, doubl
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto  fext = dynamic_cast<FixExternal*>( fix);
+    auto  fext = dynamic_cast<FixExternal*>(fix);
     fext->set_vector(idx, val);
   }
   END_CAPTURE
diff --git a/src/lmprestart.h b/src/lmprestart.h
index 7dc9271755..61c96acd75 100644
--- a/src/lmprestart.h
+++ b/src/lmprestart.h
@@ -37,8 +37,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
      COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,
      EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,
      EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL,
-     NELLIPSOIDS,NLINES,NTRIS,NBODIES,
-     ATIME,ATIMESTEP};
+     NELLIPSOIDS,NLINES,NTRIS,NBODIES,ATIME,ATIMESTEP,LABELMAP};
 
 #define LB_FACTOR 1.1
 
diff --git a/src/lmptype.h b/src/lmptype.h
index e02cd74734..2781de28a9 100644
--- a/src/lmptype.h
+++ b/src/lmptype.h
@@ -256,9 +256,9 @@ union ubuf {
 
 // declaration to lift aliasing restrictions
 
-#if defined(__INTEL_COMPILER) || defined(__PGI)
+#if defined(__INTEL_COMPILER) || (defined(__PGI) && !defined(__NVCOMPILER))
 #define _noalias restrict
-#elif defined(__GNUC__) || defined(__INTEL_LLVM_COMPILER)
+#elif defined(__GNUC__) || defined(__INTEL_LLVM_COMPILER) || defined(__NVCOMPILER)
 #define _noalias __restrict
 #else
 #define _noalias
diff --git a/src/math_special.h b/src/math_special.h
index 51462922ac..6931a8e19e 100644
--- a/src/math_special.h
+++ b/src/math_special.h
@@ -110,21 +110,30 @@ namespace MathSpecial {
    *  \param   x argument
    *  \return  x*x */
 
-  static inline double square(const double &x) { return x * x; }
+  static inline double square(const double &x)
+  {
+    return x * x;
+  }
 
   /*! Fast inline version of pow(x, 3.0)
    *
    *  \param   x argument
    *  \return  x*x */
 
-  static inline double cube(const double &x) { return x * x * x; }
+  static inline 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 */
 
-  static inline double powsign(const int n) { return (n & 1) ? -1.0 : 1.0; }
+  static inline double powsign(const int n)
+  {
+    return (n & 1) ? -1.0 : 1.0;
+  }
 
   /* Fast inline version of pow(x,n) for integer n
    *
@@ -138,6 +147,7 @@ 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/min.cpp b/src/min.cpp
index 1adb88184a..62333b215c 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -94,13 +94,13 @@ Min::Min(LAMMPS *lmp) : Pointers(lmp)
 
 Min::~Min()
 {
-  delete [] elist_global;
-  delete [] elist_atom;
-  delete [] vlist_global;
-  delete [] vlist_atom;
-  delete [] cvlist_atom;
+  delete[] elist_global;
+  delete[] elist_atom;
+  delete[] vlist_global;
+  delete[] vlist_atom;
+  delete[] cvlist_atom;
 
-  delete [] fextra;
+  delete[] fextra;
 
   memory->sfree(xextra_atom);
   memory->sfree(fextra_atom);
@@ -121,14 +121,14 @@ void Min::init()
   // create fix needed for storing atom-based quantities
   // will delete it at end of run
 
-  fix_minimize = dynamic_cast<FixMinimize *>( modify->add_fix("MINIMIZE all MINIMIZE"));
+  fix_minimize = dynamic_cast<FixMinimize *>(modify->add_fix("MINIMIZE all MINIMIZE"));
 
   // clear out extra global and per-atom dof
   // will receive requests for new per-atom dof during pair init()
   // can then add vectors to fix_minimize in setup()
 
   nextra_global = 0;
-  delete [] fextra;
+  delete[] fextra;
   fextra = nullptr;
 
   nextra_atom = 0;
@@ -182,16 +182,15 @@ void Min::init()
   neigh_delay = neighbor->delay;
   neigh_dist_check = neighbor->dist_check;
 
-  if (neigh_every != 1 || neigh_delay != 0 || neigh_dist_check != 1) {
+  if ((neigh_every != 1) || (neigh_delay != 0)) {
     if (comm->me == 0)
-      error->warning(FLERR, "Using 'neigh_modify every 1 delay 0 check"
-                     " yes' setting during minimization");
+      utils::logmesg(lmp, "Switching to 'neigh_modify every 1 delay 0 check yes' "
+                     "setting during minimization\n");
+    neighbor->every = 1;
+    neighbor->delay = 0;
+    neighbor->dist_check = 1;
   }
 
-  neighbor->every = 1;
-  neighbor->delay = 0;
-  neighbor->dist_check = 1;
-
   niter = neval = 0;
 
   // store timestep size (important for variable timestep minimizer)
@@ -751,11 +750,11 @@ void Min::modify_params(int narg, char **arg)
 
 void Min::ev_setup()
 {
-  delete [] elist_global;
-  delete [] elist_atom;
-  delete [] vlist_global;
-  delete [] vlist_atom;
-  delete [] cvlist_atom;
+  delete[] elist_global;
+  delete[] elist_atom;
+  delete[] vlist_global;
+  delete[] vlist_atom;
+  delete[] cvlist_atom;
   elist_global = elist_atom = nullptr;
   vlist_global = vlist_atom = cvlist_atom = nullptr;
 
diff --git a/src/minimize.cpp b/src/minimize.cpp
index e9c6ec25b3..7412347c34 100644
--- a/src/minimize.cpp
+++ b/src/minimize.cpp
@@ -31,7 +31,8 @@ Minimize::Minimize(LAMMPS *lmp) : Command(lmp) {}
 
 void Minimize::command(int narg, char **arg)
 {
-  if (narg != 4) error->all(FLERR, "Illegal minimize command");
+  if (narg != 4)
+    error->all(FLERR, "Illegal minimize command: expected 4 arguments but found {}", narg);
 
   if (domain->box_exist == 0)
     error->all(FLERR, "Minimize command before simulation box is defined");
@@ -44,7 +45,8 @@ void Minimize::command(int narg, char **arg)
   update->nsteps = utils::inumeric(FLERR, arg[2], false, lmp);
   update->max_eval = utils::inumeric(FLERR, arg[3], false, lmp);
 
-  if (update->etol < 0.0 || update->ftol < 0.0) error->all(FLERR, "Illegal minimize command");
+  if (update->etol < 0.0) error->all(FLERR, "Illegal minimize energy tolerance: {}", update->etol);
+  if (update->ftol < 0.0) error->all(FLERR, "Illegal minimize force tolerance: {}", update->ftol);
 
   if (lmp->citeme) lmp->citeme->flush();
   update->whichflag = 2;
diff --git a/src/modify.cpp b/src/modify.cpp
index aac08bb31e..aa978641a1 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -797,7 +797,7 @@ int Modify::min_reset_ref()
 
 Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
 {
-  if (narg < 3) error->all(FLERR, "Illegal fix command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "fix", error);
 
   // cannot define fix before box exists unless style is in exception list
   // don't like this way of checking for exceptions by adding fixes to list,
@@ -988,7 +988,7 @@ Fix *Modify::replace_fix(const char *replaceID, int narg, char **arg, int trysuf
   // change ID, igroup, style of fix being replaced to match new fix
   // requires some error checking on arguments for new fix
 
-  if (narg < 3) error->all(FLERR, "Illegal replace_fix invocation");
+  if (narg < 3) error->all(FLERR, "Not enough arguments for replace_fix invocation");
   if (get_fix_by_id(arg[0])) error->all(FLERR, "Replace_fix ID {} is already in use", arg[0]);
 
   delete[] oldfix->id;
@@ -1026,16 +1026,11 @@ Fix *Modify::replace_fix(const std::string &oldfix, const std::string &fixcmd, i
 
 void Modify::modify_fix(int narg, char **arg)
 {
-  if (narg < 2) error->all(FLERR, "Illegal fix_modify command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
 
-  // lookup Fix ID
-
-  int ifix;
-  for (ifix = 0; ifix < nfix; ifix++)
-    if (strcmp(arg[0], fix[ifix]->id) == 0) break;
-  if (ifix == nfix) error->all(FLERR, "Could not find fix_modify ID {}", arg[0]);
-
-  fix[ifix]->modify_params(narg - 1, &arg[1]);
+  auto ifix = get_fix_by_id(arg[0]);
+  if (!ifix) error->all(FLERR, "Could not find fix_modify ID {}", arg[0]);
+  ifix->modify_params(narg - 1, &arg[1]);
 }
 
 /* ----------------------------------------------------------------------
@@ -1226,13 +1221,11 @@ int Modify::check_rigid_list_overlap(int *select)
 
 Compute *Modify::add_compute(int narg, char **arg, int trysuffix)
 {
-  if (narg < 3) error->all(FLERR, "Illegal compute command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "compute", error);
 
   // error check
 
-  for (int icompute = 0; icompute < ncompute; icompute++)
-    if (strcmp(arg[0], compute[icompute]->id) == 0)
-      error->all(FLERR, "Reuse of compute ID '{}'", arg[0]);
+  if (get_compute_by_id(arg[0])) error->all(FLERR, "Reuse of compute ID '{}'", arg[0]);
 
   // extend Compute list if necessary
 
@@ -1299,16 +1292,13 @@ Compute *Modify::add_compute(const std::string &computecmd, int trysuffix)
 
 void Modify::modify_compute(int narg, char **arg)
 {
-  if (narg < 2) error->all(FLERR, "Illegal compute_modify command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "compute_modify", error);
 
   // lookup Compute ID
 
-  int icompute;
-  for (icompute = 0; icompute < ncompute; icompute++)
-    if (strcmp(arg[0], compute[icompute]->id) == 0) break;
-  if (icompute == ncompute) error->all(FLERR, "Could not find compute_modify ID {}", arg[0]);
-
-  compute[icompute]->modify_params(narg - 1, &arg[1]);
+  auto icompute = get_compute_by_id(arg[0]);
+  if (!icompute) error->all(FLERR, "Could not find compute_modify ID {}", arg[0]);
+  icompute->modify_params(narg - 1, &arg[1]);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/molecule.cpp b/src/molecule.cpp
index 816b2686ab..df7d8ac415 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -21,8 +20,9 @@
 #include "domain.h"
 #include "error.h"
 #include "force.h"
-#include "math_extra.h"
+#include "label_map.h"
 #include "math_eigen.h"
+#include "math_extra.h"
 #include "memory.h"
 #include "tokenizer.h"
 
@@ -35,29 +35,29 @@ using namespace LAMMPS_NS;
 #define EPSILON 1.0e-7
 #define BIG 1.0e20
 
-#define SINERTIA 0.4            // moment of inertia prefactor for sphere
+#define SINERTIA 0.4    // moment of inertia prefactor for sphere
 
 /* ---------------------------------------------------------------------- */
 
 Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
-  Pointers(lmp), id(nullptr), x(nullptr), type(nullptr), molecule(nullptr), q(nullptr), radius(nullptr),
-  rmass(nullptr), num_bond(nullptr), bond_type(nullptr), bond_atom(nullptr),
-  num_angle(nullptr), angle_type(nullptr), angle_atom1(nullptr), angle_atom2(nullptr),
-  angle_atom3(nullptr), num_dihedral(nullptr), dihedral_type(nullptr), dihedral_atom1(nullptr),
-  dihedral_atom2(nullptr), dihedral_atom3(nullptr), dihedral_atom4(nullptr), num_improper(nullptr),
-  improper_type(nullptr), improper_atom1(nullptr), improper_atom2(nullptr),
-  improper_atom3(nullptr), improper_atom4(nullptr), nspecial(nullptr), special(nullptr),
-  shake_flag(nullptr), shake_atom(nullptr), shake_type(nullptr), avec_body(nullptr), ibodyparams(nullptr),
-  dbodyparams(nullptr), fragmentmask(nullptr),
-  dx(nullptr), dxcom(nullptr), dxbody(nullptr), quat_external(nullptr), fp(nullptr), count(nullptr)
+    Pointers(lmp), id(nullptr), x(nullptr), type(nullptr), molecule(nullptr), q(nullptr),
+    radius(nullptr), rmass(nullptr), num_bond(nullptr), bond_type(nullptr), bond_atom(nullptr),
+    num_angle(nullptr), angle_type(nullptr), angle_atom1(nullptr), angle_atom2(nullptr),
+    angle_atom3(nullptr), num_dihedral(nullptr), dihedral_type(nullptr), dihedral_atom1(nullptr),
+    dihedral_atom2(nullptr), dihedral_atom3(nullptr), dihedral_atom4(nullptr),
+    num_improper(nullptr), improper_type(nullptr), improper_atom1(nullptr), improper_atom2(nullptr),
+    improper_atom3(nullptr), improper_atom4(nullptr), nspecial(nullptr), special(nullptr),
+    shake_flag(nullptr), shake_atom(nullptr), shake_type(nullptr), avec_body(nullptr),
+    ibodyparams(nullptr), dbodyparams(nullptr), fragmentmask(nullptr), dx(nullptr), dxcom(nullptr),
+    dxbody(nullptr), quat_external(nullptr), fp(nullptr), count(nullptr)
 {
   me = comm->me;
 
-  if (index >= narg) error->all(FLERR,"Illegal molecule command");
+  if (index >= narg) error->all(FLERR, "Illegal molecule command");
 
   id = utils::strdup(arg[0]);
   if (!utils::is_id(id))
-    error->all(FLERR,"Molecule template ID must have only alphanumeric or underscore characters");
+    error->all(FLERR, "Molecule template ID must have only alphanumeric or underscore characters");
 
   // parse args until reach unknown arg (next file)
 
@@ -66,59 +66,69 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
   sizescale = 1.0;
 
   int ifile = index;
-  int iarg = ifile+1;
+  int iarg = ifile + 1;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"offset") == 0) {
-      if (iarg+6 > narg) error->all(FLERR,"Illegal molecule command");
-      toffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      boffset = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
-      aoffset = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
-      doffset = utils::inumeric(FLERR,arg[iarg+4],false,lmp);
-      ioffset = utils::inumeric(FLERR,arg[iarg+5],false,lmp);
-      if (toffset < 0 || boffset < 0 || aoffset < 0 ||
-          doffset < 0 || ioffset < 0)
-        error->all(FLERR,"Illegal molecule command");
+    if (strcmp(arg[iarg], "offset") == 0) {
+      if (iarg + 6 > narg) error->all(FLERR, "Illegal molecule command");
+      toffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      boffset = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
+      aoffset = utils::inumeric(FLERR, arg[iarg + 3], false, lmp);
+      doffset = utils::inumeric(FLERR, arg[iarg + 4], false, lmp);
+      ioffset = utils::inumeric(FLERR, arg[iarg + 5], false, lmp);
+      if (toffset < 0 || boffset < 0 || aoffset < 0 || doffset < 0 || ioffset < 0)
+        error->all(FLERR, "Illegal molecule command");
       iarg += 6;
-    } else if (strcmp(arg[iarg],"toff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      toffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (toffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "toff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      toffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (toffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"boff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      boffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (boffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "boff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      boffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (boffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"aoff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      aoffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (aoffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "aoff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      aoffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (aoffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"doff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      doffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (doffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "doff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      doffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (doffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"ioff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      ioffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (ioffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "ioff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      ioffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (ioffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"scale") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      sizescale = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      if (sizescale <= 0.0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "scale") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      sizescale = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
+      if (sizescale <= 0.0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else break;
+    } else
+      break;
   }
 
   index = iarg;
 
+  if (atom->labelmapflag &&
+      ((toffset > 0) || (boffset > 0) || (aoffset > 0) || (doffset > 0) || (ioffset > 0))) {
+    if (comm->me == 0)
+      error->warning(FLERR,
+                     "Using molecule command with type offsets and a labelmap. "
+                     "Offsets will be only applied to numeric types and not to type labels");
+  }
+
   // last molecule if have scanned all args
 
-  if (iarg == narg) last = 1;
-  else last = 0;
+  if (iarg == narg)
+    last = 1;
+  else
+    last = 0;
 
   // initialize all fields to empty
 
@@ -127,9 +137,9 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
   // scan file for sizes of all fields and allocate storage for them
 
   if (me == 0) {
-    fp = fopen(arg[ifile],"r");
+    fp = fopen(arg[ifile], "r");
     if (fp == nullptr)
-      error->one(FLERR,"Cannot open molecule file {}: {}",arg[ifile], utils::getsyserror());
+      error->one(FLERR, "Cannot open molecule file {}: {}", arg[ifile], utils::getsyserror());
   }
   read(0);
   if (me == 0) fclose(fp);
@@ -137,30 +147,30 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
 
   // read file again to populate all fields
 
-  if (me == 0) fp = fopen(arg[ifile],"r");
+  if (me == 0) fp = fopen(arg[ifile], "r");
   read(1);
   if (me == 0) fclose(fp);
 
   // stats
 
   if (me == 0)
-    utils::logmesg(lmp,"Read molecule template {}:\n  {} molecules\n"
+    utils::logmesg(lmp,
+                   "Read molecule template {}:\n  {} molecules\n"
                    "  {} fragments\n"
                    "  {} atoms with max type {}\n"
                    "  {} bonds with max type {}\n"
                    "  {} angles with max type {}\n"
                    "  {} dihedrals with max type {}\n"
-                   "  {} impropers with max type {}\n", id,nmolecules,
-                   nfragments,natoms,ntypes,nbonds,nbondtypes,nangles,
-                   nangletypes,ndihedrals,ndihedraltypes,nimpropers,
-                   nimpropertypes);
+                   "  {} impropers with max type {}\n",
+                   id, nmolecules, nfragments, natoms, ntypes, nbonds, nbondtypes, nangles,
+                   nangletypes, ndihedrals, ndihedraltypes, nimpropers, nimpropertypes);
 }
 
 /* ---------------------------------------------------------------------- */
 
 Molecule::~Molecule()
 {
-  delete [] id;
+  delete[] id;
   deallocate();
 }
 
@@ -188,7 +198,7 @@ void Molecule::compute_center()
   center[2] /= natoms;
 
   memory->destroy(dx);
-  memory->create(dx,natoms,3,"molecule:dx");
+  memory->create(dx, natoms, 3, "molecule:dx");
 
   for (int i = 0; i < natoms; i++) {
     dx[i][0] = x[i][0] - center[0];
@@ -200,7 +210,7 @@ void Molecule::compute_center()
   for (int i = 0; i < natoms; i++) {
     double rad = MathExtra::len3(dx[i]);
     if (radiusflag) rad += radius[i];
-    molradius = MAX(molradius,rad);
+    molradius = MAX(molradius, rad);
   }
 }
 
@@ -218,8 +228,10 @@ void Molecule::compute_mass()
 
   masstotal = 0.0;
   for (int i = 0; i < natoms; i++) {
-    if (rmassflag) masstotal += rmass[i];
-    else masstotal += atom->mass[type[i]];
+    if (rmassflag)
+      masstotal += rmass[i];
+    else
+      masstotal += atom->mass[type[i]];
   }
 }
 
@@ -243,11 +255,13 @@ void Molecule::compute_com()
     double onemass;
     com[0] = com[1] = com[2] = 0.0;
     for (int i = 0; i < natoms; i++) {
-      if (rmassflag) onemass = rmass[i];
-      else onemass = atom->mass[type[i]];
-      com[0] += x[i][0]*onemass;
-      com[1] += x[i][1]*onemass;
-      com[2] += x[i][2]*onemass;
+      if (rmassflag)
+        onemass = rmass[i];
+      else
+        onemass = atom->mass[type[i]];
+      com[0] += x[i][0] * onemass;
+      com[1] += x[i][1] * onemass;
+      com[2] += x[i][2] * onemass;
     }
     if (masstotal > 0.0) {
       com[0] /= masstotal;
@@ -257,7 +271,7 @@ void Molecule::compute_com()
   }
 
   memory->destroy(dxcom);
-  memory->create(dxcom,natoms,3,"molecule:dxcom");
+  memory->create(dxcom, natoms, 3, "molecule:dxcom");
 
   for (int i = 0; i < natoms; i++) {
     dxcom[i][0] = x[i][0] - com[0];
@@ -279,8 +293,8 @@ void Molecule::compute_com()
     double dx = x[comatom][0] - x[i][0];
     double dy = x[comatom][1] - x[i][1];
     double dz = x[comatom][2] - x[i][2];
-    double rsq = dx*dx + dy*dy + dz*dz;
-    rsqmax = MAX(rsqmax,rsq);
+    double rsq = dx * dx + dy * dy + dz * dz;
+    rsqmax = MAX(rsqmax, rsq);
   }
 
   comatom++;
@@ -305,29 +319,33 @@ void Molecule::compute_inertia()
 
     atom->check_mass(FLERR);
 
-    double onemass,dx,dy,dz;
+    double onemass, dx, dy, dz;
     for (int i = 0; i < 6; i++) itensor[i] = 0.0;
     for (int i = 0; i < natoms; i++) {
-      if (rmassflag) onemass = rmass[i];
-      else onemass = atom->mass[type[i]];
+      if (rmassflag)
+        onemass = rmass[i];
+      else
+        onemass = atom->mass[type[i]];
       dx = dxcom[i][0];
       dy = dxcom[i][1];
       dz = dxcom[i][2];
-      itensor[0] += onemass * (dy*dy + dz*dz);
-      itensor[1] += onemass * (dx*dx + dz*dz);
-      itensor[2] += onemass * (dx*dx + dy*dy);
-      itensor[3] -= onemass * dy*dz;
-      itensor[4] -= onemass * dx*dz;
-      itensor[5] -= onemass * dx*dy;
+      itensor[0] += onemass * (dy * dy + dz * dz);
+      itensor[1] += onemass * (dx * dx + dz * dz);
+      itensor[2] += onemass * (dx * dx + dy * dy);
+      itensor[3] -= onemass * dy * dz;
+      itensor[4] -= onemass * dx * dz;
+      itensor[5] -= onemass * dx * dy;
     }
 
     if (radiusflag) {
       for (int i = 0; i < natoms; i++) {
-        if (rmassflag) onemass = rmass[i];
-        else onemass = atom->mass[type[i]];
-        itensor[0] += SINERTIA*onemass * radius[i]*radius[i];
-        itensor[1] += SINERTIA*onemass * radius[i]*radius[i];
-        itensor[2] += SINERTIA*onemass * radius[i]*radius[i];
+        if (rmassflag)
+          onemass = rmass[i];
+        else
+          onemass = atom->mass[type[i]];
+        itensor[0] += SINERTIA * onemass * radius[i] * radius[i];
+        itensor[1] += SINERTIA * onemass * radius[i] * radius[i];
+        itensor[2] += SINERTIA * onemass * radius[i] * radius[i];
       }
     }
   }
@@ -337,7 +355,7 @@ void Molecule::compute_inertia()
   // evectors and exzy = 3 evectors = principal axes of rigid body
 
   double cross[3];
-  double tensor[3][3],evectors[3][3];
+  double tensor[3][3], evectors[3][3];
 
   tensor[0][0] = itensor[0];
   tensor[1][1] = itensor[1];
@@ -346,8 +364,8 @@ void Molecule::compute_inertia()
   tensor[0][2] = tensor[2][0] = itensor[4];
   tensor[0][1] = tensor[1][0] = itensor[5];
 
-  if (MathEigen::jacobi3(tensor,inertia,evectors))
-    error->all(FLERR,"Insufficient Jacobi rotations for rigid molecule");
+  if (MathEigen::jacobi3(tensor, inertia, evectors))
+    error->all(FLERR, "Insufficient Jacobi rotations for rigid molecule");
 
   ex[0] = evectors[0][0];
   ex[1] = evectors[1][0];
@@ -362,30 +380,29 @@ void Molecule::compute_inertia()
   // if any principal moment < scaled EPSILON, set to 0.0
 
   double max;
-  max = MAX(inertia[0],inertia[1]);
-  max = MAX(max,inertia[2]);
+  max = MAX(inertia[0], inertia[1]);
+  max = MAX(max, inertia[2]);
 
-  if (inertia[0] < EPSILON*max) inertia[0] = 0.0;
-  if (inertia[1] < EPSILON*max) inertia[1] = 0.0;
-  if (inertia[2] < EPSILON*max) inertia[2] = 0.0;
+  if (inertia[0] < EPSILON * max) inertia[0] = 0.0;
+  if (inertia[1] < EPSILON * max) inertia[1] = 0.0;
+  if (inertia[2] < EPSILON * max) inertia[2] = 0.0;
 
   // enforce 3 evectors as a right-handed coordinate system
   // flip 3rd vector if needed
 
-  MathExtra::cross3(ex,ey,cross);
-  if (MathExtra::dot3(cross,ez) < 0.0) MathExtra::negate3(ez);
+  MathExtra::cross3(ex, ey, cross);
+  if (MathExtra::dot3(cross, ez) < 0.0) MathExtra::negate3(ez);
 
   // create quaternion
 
-  MathExtra::exyz_to_q(ex,ey,ez,quat);
+  MathExtra::exyz_to_q(ex, ey, ez, quat);
 
   // compute displacements in body frame defined by quat
 
   memory->destroy(dxbody);
-  memory->create(dxbody,natoms,3,"molecule:dxbody");
+  memory->create(dxbody, natoms, 3, "molecule:dxbody");
 
-  for (int i = 0; i < natoms; i++)
-    MathExtra::transpose_matvec(ex,ey,ez,dxcom[i],dxbody[i]);
+  for (int i = 0; i < natoms; i++) MathExtra::transpose_matvec(ex, ey, ez, dxcom[i], dxbody[i]);
 }
 
 /* ----------------------------------------------------------------------
@@ -402,8 +419,8 @@ void Molecule::read(int flag)
   // skip 1st line of file
 
   if (me == 0) {
-    eof = fgets(line,MAXLINE,fp);
-    if (eof == nullptr) error->one(FLERR,"Unexpected end of molecule file");
+    eof = fgets(line, MAXLINE, fp);
+    if (eof == nullptr) error->one(FLERR, "Unexpected end of molecule file");
   }
 
   // read header lines
@@ -447,7 +464,7 @@ void Molecule::read(int flag)
         massflag = 1;
         masstotal = values.next_double();
         nwant = 2;
-        masstotal *= sizescale*sizescale*sizescale;
+        masstotal *= sizescale * sizescale * sizescale;
       } else if (values.contains("com")) {
         comflag = 1;
         com[0] = values.next_double();
@@ -458,7 +475,7 @@ void Molecule::read(int flag)
         com[1] *= sizescale;
         com[2] *= sizescale;
         if (domain->dimension == 2 && com[2] != 0.0)
-          error->all(FLERR,"Molecule file z center-of-mass must be 0.0 for 2d");
+          error->all(FLERR, "Molecule file z center-of-mass must be 0.0 for 2d");
       } else if (values.contains("inertia")) {
         inertiaflag = 1;
         itensor[0] = values.next_double();
@@ -468,7 +485,7 @@ void Molecule::read(int flag)
         itensor[4] = values.next_double();
         itensor[5] = values.next_double();
         nwant = 7;
-        const double scale5 = sizescale*sizescale*sizescale*sizescale*sizescale;
+        const double scale5 = sizescale * sizescale * sizescale * sizescale * sizescale;
         itensor[0] *= scale5;
         itensor[1] *= scale5;
         itensor[2] *= scale5;
@@ -477,45 +494,41 @@ void Molecule::read(int flag)
         itensor[5] *= scale5;
       } else if (values.contains("body")) {
         bodyflag = 1;
-        avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
-        if (!avec_body)
-          error->all(FLERR,"Molecule file requires atom style body");
+        avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
+        if (!avec_body) error->all(FLERR, "Molecule file requires atom style body");
         nibody = values.next_int();
         ndbody = values.next_int();
         nwant = 3;
       } else {
         // unknown header keyword
-        if (utils::strmatch(text,"^\\d+\\s+\\S+")) {
+        if (utils::strmatch(text, "^\\d+\\s+\\S+")) {
           values.next_int();
           auto keyword = values.next_string();
-          error->one(FLERR,"Invalid header keyword: {}",keyword);
-        } else break;
+          error->one(FLERR, "Invalid header keyword: {}", keyword);
+        } else
+          break;
       }
-      if (nmatch != nwant)
-        error->one(FLERR,"Invalid header line format in molecule file");
+      if (nmatch != nwant) error->one(FLERR, "Invalid header line format in molecule file");
     } catch (TokenizerException &e) {
-      error->one(FLERR,"Invalid header in molecule file: {}", e.what());
+      error->one(FLERR, "Invalid header in molecule file: {}", e.what());
     }
   }
 
   // error checks
 
-  if (natoms < 1)
-    error->all(FLERR,"No atoms or invalid atom count in molecule file");
-  if (nbonds < 0) error->all(FLERR,"Invalid bond count in molecule file");
-  if (nangles < 0) error->all(FLERR,"Invalid angle count in molecule file");
-  if (ndihedrals < 0)
-    error->all(FLERR,"Invalid dihedral count in molecule file");
-  if (nimpropers < 0)
-    error->all(FLERR,"Invalid improper count in molecule file");
+  if (natoms < 1) error->all(FLERR, "No atoms or invalid atom count in molecule file");
+  if (nbonds < 0) error->all(FLERR, "Invalid bond count in molecule file");
+  if (nangles < 0) error->all(FLERR, "Invalid angle count in molecule file");
+  if (ndihedrals < 0) error->all(FLERR, "Invalid dihedral count in molecule file");
+  if (nimpropers < 0) error->all(FLERR, "Invalid improper count in molecule file");
 
   // count = vector for tallying bonds,angles,etc per atom
 
-  if (flag == 0) memory->create(count,natoms,"molecule:count");
+  if (flag == 0) memory->create(count, natoms, "molecule:count");
 
   // grab keyword and skip next line
 
-  std::string keyword = parse_keyword(0,line);
+  std::string keyword = parse_keyword(0, line);
   readline(line);
 
   // loop over sections of molecule file
@@ -523,127 +536,152 @@ void Molecule::read(int flag)
   while (!keyword.empty()) {
     if (keyword == "Coords") {
       xflag = 1;
-      if (flag) coords(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        coords(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Types") {
       typeflag = 1;
-      if (flag) types(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        types(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Molecules") {
       moleculeflag = 1;
-      if (flag) molecules(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        molecules(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Fragments") {
       if (nfragments == 0)
-        error->all(FLERR,"Found Fragments section but no nfragments setting in header");
+        error->all(FLERR, "Found Fragments section but no nfragments setting in header");
       fragmentflag = 1;
-      if (flag) fragments(line);
-      else skip_lines(nfragments,line,keyword);
+      if (flag)
+        fragments(line);
+      else
+        skip_lines(nfragments, line, keyword);
     } else if (keyword == "Charges") {
       qflag = 1;
-      if (flag) charges(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        charges(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Diameters") {
       radiusflag = 1;
-      if (flag) diameters(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        diameters(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Masses") {
       rmassflag = 1;
-      if (flag) masses(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        masses(line);
+      else
+        skip_lines(natoms, line, keyword);
 
     } else if (keyword == "Bonds") {
-      if (nbonds == 0)
-        error->all(FLERR,"Found Bonds section but no nbonds setting in header");
+      if (nbonds == 0) error->all(FLERR, "Found Bonds section but no nbonds setting in header");
       bondflag = tag_require = 1;
-      bonds(flag,line);
+      bonds(flag, line);
     } else if (keyword == "Angles") {
-      if (nangles == 0)
-        error->all(FLERR,"Found Angles section but no nangles setting in header");
+      if (nangles == 0) error->all(FLERR, "Found Angles section but no nangles setting in header");
       angleflag = tag_require = 1;
-      angles(flag,line);
+      angles(flag, line);
     } else if (keyword == "Dihedrals") {
-      if (ndihedrals == 0) error->all(FLERR,"Found Dihedrals section"
-                                      "but no ndihedrals setting in header");
+      if (ndihedrals == 0)
+        error->all(FLERR,
+                   "Found Dihedrals section"
+                   "but no ndihedrals setting in header");
       dihedralflag = tag_require = 1;
-      dihedrals(flag,line);
+      dihedrals(flag, line);
     } else if (keyword == "Impropers") {
-      if (nimpropers == 0) error->all(FLERR,"Found Impropers section"
-                                      "but no nimpropers setting in header");
+      if (nimpropers == 0)
+        error->all(FLERR,
+                   "Found Impropers section"
+                   "but no nimpropers setting in header");
       improperflag = tag_require = 1;
-      impropers(flag,line);
+      impropers(flag, line);
 
     } else if (keyword == "Special Bond Counts") {
       nspecialflag = 1;
-      nspecial_read(flag,line);
+      nspecial_read(flag, line);
     } else if (keyword == "Special Bonds") {
       specialflag = tag_require = 1;
-      if (flag) special_read(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        special_read(line);
+      else
+        skip_lines(natoms, line, keyword);
 
     } else if (keyword == "Shake Flags") {
       shakeflagflag = 1;
-      if (flag) shakeflag_read(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        shakeflag_read(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Shake Atoms") {
       shakeatomflag = tag_require = 1;
       if (shaketypeflag) shakeflag = 1;
       if (!shakeflagflag)
-        error->all(FLERR,"Shake Flags section must come before Shake Atoms section");
-      if (flag) shakeatom_read(line);
-      else skip_lines(natoms,line,keyword);
+        error->all(FLERR, "Shake Flags section must come before Shake Atoms section");
+      if (flag)
+        shakeatom_read(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Shake Bond Types") {
       shaketypeflag = 1;
       if (shakeatomflag) shakeflag = 1;
       if (!shakeflagflag)
-        error->all(FLERR,"Shake Flags section must come before Shake Bonds section");
-      if (flag) shaketype_read(line);
-      else skip_lines(natoms,line,keyword);
+        error->all(FLERR, "Shake Flags section must come before Shake Bonds section");
+      if (flag)
+        shaketype_read(line);
+      else
+        skip_lines(natoms, line, keyword);
 
     } else if (keyword == "Body Integers") {
       if (bodyflag == 0 || nibody == 0)
-        error->all(FLERR,"Found Body Integers section but no setting in header");
+        error->all(FLERR, "Found Body Integers section but no setting in header");
       ibodyflag = 1;
-      body(flag,0,line);
+      body(flag, 0, line);
     } else if (keyword == "Body Doubles") {
       if (bodyflag == 0 || ndbody == 0)
-        error->all(FLERR,"Found Body Doubles section but no setting in header");
+        error->all(FLERR, "Found Body Doubles section but no setting in header");
       dbodyflag = 1;
-      body(flag,1,line);
+      body(flag, 1, line);
     } else {
 
       // Error: Either a too long/short section or a typo in the keyword
 
-      if (utils::strmatch(keyword,"^[A-Za-z ]+$"))
-        error->one(FLERR,"Unknown section '{}' in molecule file\n",keyword);
-      else error->one(FLERR,"Unexpected line in molecule file "
-                      "while looking for the next section:\n{}",line);
+      if (utils::strmatch(keyword, "^[A-Za-z ]+$"))
+        error->one(FLERR, "Unknown section '{}' in molecule file\n", keyword);
+      else
+        error->one(FLERR,
+                   "Unexpected line in molecule file while looking for the next section:\n{}",
+                   line);
     }
-    keyword = parse_keyword(1,line);
+    keyword = parse_keyword(1, line);
   }
 
   // error check
 
   if (flag == 0) {
     if ((nspecialflag && !specialflag) || (!nspecialflag && specialflag))
-      error->all(FLERR,"Molecule file needs both Special Bond sections");
-    if (specialflag && !bondflag)
-      error->all(FLERR,"Molecule file has special flags but no bonds");
+      error->all(FLERR, "Molecule file needs both Special Bond sections");
+    if (specialflag && !bondflag) error->all(FLERR, "Molecule file has special flags but no bonds");
     if ((shakeflagflag || shakeatomflag || shaketypeflag) && !shakeflag)
-      error->all(FLERR,"Molecule file shake info is incomplete");
+      error->all(FLERR, "Molecule file shake info is incomplete");
     if (bodyflag && nibody && ibodyflag == 0)
-      error->all(FLERR,"Molecule file has no Body Integers section");
+      error->all(FLERR, "Molecule file has no Body Integers section");
     if (bodyflag && ndbody && dbodyflag == 0)
-      error->all(FLERR,"Molecule file has no Body Doubles section");
+      error->all(FLERR, "Molecule file has no Body Doubles section");
     if (nfragments > 0 && !fragmentflag)
-      error->all(FLERR,"Molecule file has no Fragments section");
+      error->all(FLERR, "Molecule file has no Fragments section");
   }
 
   // auto-generate special bonds if needed and not in file
 
   if (bondflag && specialflag == 0) {
     if (domain->box_exist == 0)
-      error->all(FLERR,"Cannot auto-generate special bonds before simulation box is defined");
+      error->all(FLERR, "Cannot auto-generate special bonds before simulation box is defined");
 
     if (flag) {
       special_generate();
@@ -657,12 +695,10 @@ void Molecule::read(int flag)
 
   if (bodyflag) {
     radiusflag = 1;
-    if (natoms != 1)
-      error->all(FLERR,"Molecule natoms must be 1 for body particle");
-    if (sizescale != 1.0)
-      error->all(FLERR,"Molecule sizescale must be 1.0 for body particle");
+    if (natoms != 1) error->all(FLERR, "Molecule natoms must be 1 for body particle");
+    if (sizescale != 1.0) error->all(FLERR, "Molecule sizescale must be 1.0 for body particle");
     if (flag) {
-      radius[0] = avec_body->radius_body(nibody,ndbody,ibodyparams,dbodyparams);
+      radius[0] = avec_body->radius_body(nibody, ndbody, ibodyparams, dbodyparams);
       maxradius = radius[0];
     }
   }
@@ -685,11 +721,11 @@ void Molecule::coords(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 4)
-        error->all(FLERR,"Invalid line in Coords section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Coords section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Coords section of molecule file");
+        error->all(FLERR, "Invalid atom index in Coords section of molecule file");
       count[iatom]++;
       x[iatom][0] = values.next_double();
       x[iatom][1] = values.next_double();
@@ -700,16 +736,18 @@ void Molecule::coords(char *line)
       x[iatom][2] *= sizescale;
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Coords section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Coords section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++)
-    if (count[i] == 0) error->all(FLERR,"Atom {} missing in Coords section of molecule file",i+1);
+    if (count[i] == 0)
+      error->all(FLERR, "Atom {} missing in Coords section of molecule file", i + 1);
 
   if (domain->dimension == 2) {
     for (int i = 0; i < natoms; i++)
       if (x[i][2] != 0.0)
-        error->all(FLERR,"Z coord in molecule file for atom {} must be 0.0 for 2d-simulation",i+1);
+        error->all(FLERR, "Z coord in molecule file for atom {} must be 0.0 for 2d-simulation",
+                   i + 1);
   }
 }
 
@@ -718,38 +756,59 @@ void Molecule::coords(char *line)
    set ntypes = max of any atom type
 ------------------------------------------------------------------------- */
 
+// clang-format on
 void Molecule::types(char *line)
 {
+  const std::string location = "Types section of molecule file";
+  std::string typestr;
   for (int i = 0; i < natoms; i++) count[i] = 0;
-  try {
-    for (int i = 0; i < natoms; i++) {
-      readline(line);
 
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Types section of molecule file: {}",line);
-
-      int iatom = values.next_int() - 1;
-      if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Types section of molecule file");
-      count[iatom]++;
-      type[iatom] = values.next_int();
-      type[iatom] += toffset;
+  for (int i = 0; i < natoms; i++) {
+    readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 2) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+
+    int iatom = utils::inumeric(FLERR, values[0], false, lmp);
+    if (iatom < 1 || iatom > natoms)
+      error->all(FLERR, "Invalid atom index {} in {}: {}", iatom, location, utils::trim(line));
+    count[--iatom]++;
+
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        type[iatom] = utils::inumeric(FLERR, typestr, false, lmp);
+        type[iatom] += toffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid atom type {} in {}: {}", typestr, location, utils::trim(line));
+        type[iatom] = atom->lmap->find(typestr, Atom::ATOM);
+        if (type[iatom] == -1)
+          error->all(FLERR, "Unknown atom type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
-  } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Types section of molecule file: {}\n{}",e.what(),line);
   }
 
   for (int i = 0; i < natoms; i++) {
-    if (count[i] == 0) error->all(FLERR,"Atom {} missing in Types section of molecule file",i+1);
-
+    if (count[i] == 0) error->all(FLERR, "Atom {} missing in {}", i + 1, location);
     if ((type[i] <= 0) || (domain->box_exist && (type[i] > atom->ntypes)))
-      error->all(FLERR,"Invalid atom type {} for atom {} in molecule file",type[i],i+1);
-
-    ntypes = MAX(ntypes,type[i]);
+      error->all(FLERR, "Invalid atom type {} for atom {} in molecule file", type[i], i + 1);
+    ntypes = MAX(ntypes, type[i]);
   }
 }
-
+// clang-format off
 /* ----------------------------------------------------------------------
    read molecules from file
    set nmolecules = max of any molecule type
@@ -763,29 +822,28 @@ void Molecule::molecules(char *line)
       readline(line);
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Molecules section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Molecules section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Molecules section of molecule file");
+        error->all(FLERR, "Invalid atom index in Molecules section of molecule file");
       count[iatom]++;
       molecule[iatom] = values.next_tagint();
       // molecule[iatom] += moffset; // placeholder for possible molecule offset
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Molecules section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Molecules section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
     if (count[i] == 0)
-      error->all(FLERR,"Atom {} missing in Molecules section of molecule file",i+1);
+      error->all(FLERR, "Atom {} missing in Molecules section of molecule file", i + 1);
   }
   for (int i = 0; i < natoms; i++) {
     if (molecule[i] < 0)
-      error->all(FLERR,"Invalid molecule ID {} for atom {} in molecule file",molecule[i],i+1);
+      error->all(FLERR, "Invalid molecule ID {} for atom {} in molecule file", molecule[i], i + 1);
   }
-  for (int i = 0; i < natoms; i++)
-    nmolecules = MAX(nmolecules,molecule[i]);
+  for (int i = 0; i < natoms; i++) nmolecules = MAX(nmolecules, molecule[i]);
 }
 
 /* ----------------------------------------------------------------------
@@ -800,22 +858,25 @@ void Molecule::fragments(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
 
-      if ((int)values.count() > natoms+1)
-        error->all(FLERR,"Too many atoms per fragment in Fragments section of molecule file");
+      if ((int) values.count() > natoms + 1)
+        error->all(FLERR, "Too many atoms per fragment in Fragments section of molecule file");
 
       fragmentnames[i] = values.next_string();
 
       while (values.has_next()) {
-        int iatom = values.next_int()-1;
+        int iatom = values.next_int() - 1;
         if (iatom < 0 || iatom >= natoms)
-          error->all(FLERR,"Invalid atom ID {} for fragment {} in Fragments section of "
-                     "molecule file", iatom+1, fragmentnames[i]);
+          error->all(FLERR,
+                     "Invalid atom ID {} for fragment {} in Fragments section of molecule file",
+                     iatom + 1, fragmentnames[i]);
         fragmentmask[i][iatom] = 1;
       }
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid atom ID in Fragments section of "
-               "molecule file: {}\n{}", e.what(),line);
+    error->all(FLERR,
+               "Invalid atom ID in Fragments section of "
+               "molecule file: {}\n{}",
+               e.what(), line);
   }
 }
 
@@ -831,23 +892,23 @@ void Molecule::charges(char *line)
       readline(line);
 
       ValueTokenizer values(utils::trim_comment(line));
-      if ((int)values.count() != 2)
-        error->all(FLERR,"Invalid line in Charges section of molecule file: {}",line);
+      if ((int) values.count() != 2)
+        error->all(FLERR, "Invalid line in Charges section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Charges section of molecule file");
+        error->all(FLERR, "Invalid atom index in Charges section of molecule file");
 
       count[iatom]++;
       q[iatom] = values.next_double();
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Charges section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Charges section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
     if (count[i] == 0)
-      error->all(FLERR,"Atom {} missing in Charges section of molecule file",i+1);
+      error->all(FLERR, "Atom {} missing in Charges section of molecule file", i + 1);
   }
 }
 
@@ -865,25 +926,25 @@ void Molecule::diameters(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Diameters section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Diameters section of molecule file: {}", line);
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Diameters section of molecule file");
+        error->all(FLERR, "Invalid atom index in Diameters section of molecule file");
       count[iatom]++;
       radius[iatom] = values.next_double();
       radius[iatom] *= sizescale;
       radius[iatom] *= 0.5;
-      maxradius = MAX(maxradius,radius[iatom]);
+      maxradius = MAX(maxradius, radius[iatom]);
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Diameters section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Diameters section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
     if (count[i] == 0)
-      error->all(FLERR,"Atom {} missing in Diameters section of molecule file",i+1);
+      error->all(FLERR, "Atom {} missing in Diameters section of molecule file", i + 1);
     if (radius[i] < 0.0)
-      error->all(FLERR,"Invalid atom diameter {} for atom {} in molecule file", radius[i], i+1);
+      error->all(FLERR, "Invalid atom diameter {} for atom {} in molecule file", radius[i], i + 1);
   }
 }
 
@@ -900,25 +961,24 @@ void Molecule::masses(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Masses section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Masses section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Masses section of molecule file");
+        error->all(FLERR, "Invalid atom index in Masses section of molecule file");
       count[iatom]++;
       rmass[iatom] = values.next_double();
-      rmass[iatom] *= sizescale*sizescale*sizescale;
+      rmass[iatom] *= sizescale * sizescale * sizescale;
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Masses section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Masses section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
-    if (count[i] == 0)   error->all(FLERR,"Atom {} missing in Masses "
-                                                    "section of molecule file",i+1);
+    if (count[i] == 0)
+      error->all(FLERR, "Atom {} missing in Masses section of molecule file", i + 1);
     if (rmass[i] <= 0.0)
-      error->all(FLERR,"Invalid atom mass {} for atom {} "
-                                   "in molecule file", radius[i], i+1);
+      error->all(FLERR, "Invalid atom mass {} for atom {} in molecule file", radius[i], i + 1);
   }
 }
 
@@ -932,8 +992,10 @@ void Molecule::masses(char *line)
 
 void Molecule::bonds(int flag, char *line)
 {
+  const std::string location = "Bonds section of molecule file";
   int itype;
-  tagint m,atom1,atom2;
+  tagint m, atom1, atom2;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -943,42 +1005,59 @@ void Molecule::bonds(int flag, char *line)
 
   for (int i = 0; i < nbonds; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 4) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 4)
-        error->all(FLERR,"Invalid line in Bonds section of molecule file: {}",line);
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Bonds section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += boffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid bond type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::BOND);
+        if (itype == -1)
+          error->all(FLERR, "Unknown bond type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += boffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2))
-      error->all(FLERR,"Invalid atom ID in Bonds section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->nbondtypes)))
-      error->all(FLERR,"Invalid bond type in Bonds section of molecule file");
+      error->all(FLERR, "Invalid bond type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom1-1;
-      nbondtypes = MAX(nbondtypes,itype);
+      m = atom1 - 1;
+      nbondtypes = MAX(nbondtypes, itype);
       bond_type[m][num_bond[m]] = itype;
       bond_atom[m][num_bond[m]] = atom2;
       num_bond[m]++;
       if (newton_bond == 0) {
-        m = atom2-1;
+        m = atom2 - 1;
         bond_type[m][num_bond[m]] = itype;
         bond_atom[m][num_bond[m]] = atom1;
         num_bond[m]++;
       }
     } else {
-      count[atom1-1]++;
-      if (newton_bond == 0) count[atom2-1]++;
+      count[atom1 - 1]++;
+      if (newton_bond == 0) count[atom2 - 1]++;
     }
   }
 
@@ -986,8 +1065,7 @@ void Molecule::bonds(int flag, char *line)
 
   if (flag == 0) {
     bond_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      bond_per_atom = MAX(bond_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) bond_per_atom = MAX(bond_per_atom, count[i]);
   }
 }
 
@@ -1000,8 +1078,10 @@ void Molecule::bonds(int flag, char *line)
 
 void Molecule::angles(int flag, char *line)
 {
+  const std::string location = "Angles section of molecule file";
   int itype;
-  tagint m,atom1,atom2,atom3;
+  tagint m, atom1, atom2, atom3;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -1011,46 +1091,62 @@ void Molecule::angles(int flag, char *line)
 
   for (int i = 0; i < nangles; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 5) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 5)
-        error->all(FLERR,"Invalid line in Angles section of molecule file: {}",line);
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-      atom3 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Angles section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += aoffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid angle type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::ANGLE);
+        if (itype == -1)
+          error->all(FLERR, "Unknown angle type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += aoffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+    atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) ||
-        (atom3 <= 0) || (atom3 > natoms) ||
-        (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
-      error->all(FLERR,"Invalid atom ID in Angles section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) ||
+        (atom3 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->nangletypes)))
-      error->all(FLERR,"Invalid angle type in Angles section of molecule file");
+      error->all(FLERR, "Invalid angle type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom2-1;
-      nangletypes = MAX(nangletypes,itype);
+      m = atom2 - 1;
+      nangletypes = MAX(nangletypes, itype);
       angle_type[m][num_angle[m]] = itype;
       angle_atom1[m][num_angle[m]] = atom1;
       angle_atom2[m][num_angle[m]] = atom2;
       angle_atom3[m][num_angle[m]] = atom3;
       num_angle[m]++;
       if (newton_bond == 0) {
-        m = atom1-1;
+        m = atom1 - 1;
         angle_type[m][num_angle[m]] = itype;
         angle_atom1[m][num_angle[m]] = atom1;
         angle_atom2[m][num_angle[m]] = atom2;
         angle_atom3[m][num_angle[m]] = atom3;
         num_angle[m]++;
-        m = atom3-1;
+        m = atom3 - 1;
         angle_type[m][num_angle[m]] = itype;
         angle_atom1[m][num_angle[m]] = atom1;
         angle_atom2[m][num_angle[m]] = atom2;
@@ -1058,10 +1154,10 @@ void Molecule::angles(int flag, char *line)
         num_angle[m]++;
       }
     } else {
-      count[atom2-1]++;
+      count[atom2 - 1]++;
       if (newton_bond == 0) {
-        count[atom1-1]++;
-        count[atom3-1]++;
+        count[atom1 - 1]++;
+        count[atom3 - 1]++;
       }
     }
   }
@@ -1070,8 +1166,7 @@ void Molecule::angles(int flag, char *line)
 
   if (flag == 0) {
     angle_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      angle_per_atom = MAX(angle_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) angle_per_atom = MAX(angle_per_atom, count[i]);
   }
 }
 
@@ -1084,8 +1179,10 @@ void Molecule::angles(int flag, char *line)
 
 void Molecule::dihedrals(int flag, char *line)
 {
+  const std::string location = "Dihedrals section of molecule file";
   int itype;
-  tagint m,atom1,atom2,atom3,atom4;
+  tagint m, atom1, atom2, atom3, atom4;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -1095,37 +1192,52 @@ void Molecule::dihedrals(int flag, char *line)
 
   for (int i = 0; i < ndihedrals; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 6) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 6)
-        error->all(FLERR,"Invalid line in Dihedrals section of molecule file: {}",line);
-
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-      atom3 = values.next_tagint();
-      atom4 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Dihedrals section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += doffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid dihedral type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::DIHEDRAL);
+        if (itype == -1)
+          error->all(FLERR, "Unknown dihedral type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += doffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+    atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+    atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) ||
-        (atom3 <= 0) || (atom3 > natoms) ||
-        (atom4 <= 0) || (atom4 > natoms) ||
-        (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) ||
-        (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
-      error->all(FLERR,"Invalid atom ID in dihedrals section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) ||
+        (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) ||
+        (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) ||
+        (atom3 == atom4))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->ndihedraltypes)))
-      error->all(FLERR,"Invalid dihedral type in Dihedrals section of molecule file");
+      error->all(FLERR, "Invalid dihedral type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom2-1;
-      ndihedraltypes = MAX(ndihedraltypes,itype);
+      m = atom2 - 1;
+      ndihedraltypes = MAX(ndihedraltypes, itype);
       dihedral_type[m][num_dihedral[m]] = itype;
       dihedral_atom1[m][num_dihedral[m]] = atom1;
       dihedral_atom2[m][num_dihedral[m]] = atom2;
@@ -1133,21 +1245,21 @@ void Molecule::dihedrals(int flag, char *line)
       dihedral_atom4[m][num_dihedral[m]] = atom4;
       num_dihedral[m]++;
       if (newton_bond == 0) {
-        m = atom1-1;
+        m = atom1 - 1;
         dihedral_type[m][num_dihedral[m]] = itype;
         dihedral_atom1[m][num_dihedral[m]] = atom1;
         dihedral_atom2[m][num_dihedral[m]] = atom2;
         dihedral_atom3[m][num_dihedral[m]] = atom3;
         dihedral_atom4[m][num_dihedral[m]] = atom4;
         num_dihedral[m]++;
-        m = atom3-1;
+        m = atom3 - 1;
         dihedral_type[m][num_dihedral[m]] = itype;
         dihedral_atom1[m][num_dihedral[m]] = atom1;
         dihedral_atom2[m][num_dihedral[m]] = atom2;
         dihedral_atom3[m][num_dihedral[m]] = atom3;
         dihedral_atom4[m][num_dihedral[m]] = atom4;
         num_dihedral[m]++;
-        m = atom4-1;
+        m = atom4 - 1;
         dihedral_type[m][num_dihedral[m]] = itype;
         dihedral_atom1[m][num_dihedral[m]] = atom1;
         dihedral_atom2[m][num_dihedral[m]] = atom2;
@@ -1156,11 +1268,11 @@ void Molecule::dihedrals(int flag, char *line)
         num_dihedral[m]++;
       }
     } else {
-      count[atom2-1]++;
+      count[atom2 - 1]++;
       if (newton_bond == 0) {
-        count[atom1-1]++;
-        count[atom3-1]++;
-        count[atom4-1]++;
+        count[atom1 - 1]++;
+        count[atom3 - 1]++;
+        count[atom4 - 1]++;
       }
     }
   }
@@ -1169,8 +1281,7 @@ void Molecule::dihedrals(int flag, char *line)
 
   if (flag == 0) {
     dihedral_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      dihedral_per_atom = MAX(dihedral_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) dihedral_per_atom = MAX(dihedral_per_atom, count[i]);
   }
 }
 
@@ -1183,8 +1294,10 @@ void Molecule::dihedrals(int flag, char *line)
 
 void Molecule::impropers(int flag, char *line)
 {
+  const std::string location = "Impropers section of molecule file";
   int itype;
-  tagint m,atom1,atom2,atom3,atom4;
+  tagint m, atom1, atom2, atom3, atom4;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -1194,36 +1307,52 @@ void Molecule::impropers(int flag, char *line)
 
   for (int i = 0; i < nimpropers; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 6) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 6)
-        error->all(FLERR,"Invalid line in Impropers section of molecule file: {}",line);
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-      atom3 = values.next_tagint();
-      atom4 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Impropers section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += ioffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid improper type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::IMPROPER);
+        if (itype == -1)
+          error->all(FLERR, "Unknown improper type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += ioffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+    atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+    atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) ||
-        (atom3 <= 0) || (atom3 > natoms) ||
-        (atom4 <= 0) || (atom4 > natoms) ||
-        (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) ||
-        (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
-      error->all(FLERR,"Invalid atom ID in impropers section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) ||
+        (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) ||
+        (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) ||
+        (atom3 == atom4))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->nimpropertypes)))
-      error->all(FLERR,"Invalid improper type in Impropers section of molecule file");
+      error->all(FLERR, "Invalid improper type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom2-1;
-      nimpropertypes = MAX(nimpropertypes,itype);
+      m = atom2 - 1;
+      nimpropertypes = MAX(nimpropertypes, itype);
       improper_type[m][num_improper[m]] = itype;
       improper_atom1[m][num_improper[m]] = atom1;
       improper_atom2[m][num_improper[m]] = atom2;
@@ -1231,21 +1360,21 @@ void Molecule::impropers(int flag, char *line)
       improper_atom4[m][num_improper[m]] = atom4;
       num_improper[m]++;
       if (newton_bond == 0) {
-        m = atom1-1;
+        m = atom1 - 1;
         improper_type[m][num_improper[m]] = itype;
         improper_atom1[m][num_improper[m]] = atom1;
         improper_atom2[m][num_improper[m]] = atom2;
         improper_atom3[m][num_improper[m]] = atom3;
         improper_atom4[m][num_improper[m]] = atom4;
         num_improper[m]++;
-        m = atom3-1;
+        m = atom3 - 1;
         improper_type[m][num_improper[m]] = itype;
         improper_atom1[m][num_improper[m]] = atom1;
         improper_atom2[m][num_improper[m]] = atom2;
         improper_atom3[m][num_improper[m]] = atom3;
         improper_atom4[m][num_improper[m]] = atom4;
         num_improper[m]++;
-        m = atom4-1;
+        m = atom4 - 1;
         improper_type[m][num_improper[m]] = itype;
         improper_atom1[m][num_improper[m]] = atom1;
         improper_atom2[m][num_improper[m]] = atom2;
@@ -1254,11 +1383,11 @@ void Molecule::impropers(int flag, char *line)
         num_improper[m]++;
       }
     } else {
-      count[atom2-1]++;
+      count[atom2 - 1]++;
       if (newton_bond == 0) {
-        count[atom1-1]++;
-        count[atom3-1]++;
-        count[atom4-1]++;
+        count[atom1 - 1]++;
+        count[atom3 - 1]++;
+        count[atom4 - 1]++;
       }
     }
   }
@@ -1267,8 +1396,7 @@ void Molecule::impropers(int flag, char *line)
 
   if (flag == 0) {
     improper_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      improper_per_atom = MAX(improper_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) improper_per_atom = MAX(improper_per_atom, count[i]);
   }
 }
 
@@ -1290,21 +1418,22 @@ void Molecule::nspecial_read(int flag, char *line)
     try {
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 4)
-        error->all(FLERR,"Invalid line in Special Bond Counts section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Special Bond Counts section of molecule file: {}", line);
       values.next_int();
       c1 = values.next_tagint();
       c2 = values.next_tagint();
       c3 = values.next_tagint();
     } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Special Bond Counts section of "
-                 "molecule file: {}\n{}",e.what(),line);
+      error->all(FLERR, "Invalid line in Special Bond Counts section of molecule file: {}\n{}",
+                 e.what(), line);
     }
 
     if (flag) {
       nspecial[i][0] = c1;
-      nspecial[i][1] = c1+c2;
-      nspecial[i][2] = c1+c2+c3;
-    } else maxspecial = MAX(maxspecial,c1+c2+c3);
+      nspecial[i][1] = c1 + c2;
+      nspecial[i][2] = c1 + c2 + c3;
+    } else
+      maxspecial = MAX(maxspecial, c1 + c2 + c3);
   }
 }
 
@@ -1321,21 +1450,20 @@ void Molecule::special_read(char *line)
       ValueTokenizer values(utils::trim_comment(line));
       int nwords = values.count();
 
-      if (nwords != nspecial[i][2]+1)
-        error->all(FLERR,"Molecule file special list does not match special count");
+      if (nwords != nspecial[i][2] + 1)
+        error->all(FLERR, "Molecule file special list does not match special count");
 
-      values.next_int(); // ignore
+      values.next_int();    // ignore
 
       for (int m = 1; m < nwords; m++) {
-        special[i][m-1] = values.next_tagint();
-        if (special[i][m-1] <= 0 || special[i][m-1] > natoms ||
-            special[i][m-1] == i+1)
-          error->all(FLERR,"Invalid atom index in Special Bonds section of molecule file");
+        special[i][m - 1] = values.next_tagint();
+        if (special[i][m - 1] <= 0 || special[i][m - 1] > natoms || special[i][m - 1] == i + 1)
+          error->all(FLERR, "Invalid atom index in Special Bonds section of molecule file");
       }
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Special Bonds section of "
-               "molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Special Bonds section of molecule file: {}\n{}", e.what(),
+               line);
   }
 }
 
@@ -1346,13 +1474,13 @@ void Molecule::special_read(char *line)
 void Molecule::special_generate()
 {
   int newton_bond = force->newton_bond;
-  tagint atom1,atom2;
+  tagint atom1, atom2;
 
   // temporary array for special atoms
 
   tagint **tmpspecial;
-  memory->create(tmpspecial,natoms,atom->maxspecial,"molecule:tmpspecial");
-  memset(&tmpspecial[0][0],0,sizeof(tagint)*natoms*atom->maxspecial);
+  memory->create(tmpspecial, natoms, atom->maxspecial, "molecule:tmpspecial");
+  memset(&tmpspecial[0][0], 0, sizeof(tagint) * natoms * atom->maxspecial);
 
   for (int i = 0; i < natoms; i++) count[i] = 0;
 
@@ -1362,11 +1490,11 @@ void Molecule::special_generate()
     for (int i = 0; i < natoms; i++) {
       for (int j = 0; j < num_bond[i]; j++) {
         atom1 = i;
-        atom2 = bond_atom[i][j]-1;
+        atom2 = bond_atom[i][j] - 1;
         nspecial[i][0]++;
         nspecial[atom2][0]++;
         if (count[i] >= atom->maxspecial || count[atom2] >= atom->maxspecial)
-          error->all(FLERR,"Molecule auto special bond generation overflow");
+          error->all(FLERR, "Molecule auto special bond generation overflow");
         tmpspecial[i][count[i]++] = atom2 + 1;
         tmpspecial[atom2][count[atom2]++] = i + 1;
       }
@@ -1378,7 +1506,7 @@ void Molecule::special_generate()
         atom1 = i;
         atom2 = bond_atom[i][j];
         if (count[atom1] >= atom->maxspecial)
-          error->all(FLERR,"Molecule auto special bond generation overflow");
+          error->all(FLERR, "Molecule auto special bond generation overflow");
         tmpspecial[i][count[atom1]++] = atom2;
       }
     }
@@ -1391,18 +1519,18 @@ void Molecule::special_generate()
   int dedup;
   for (int i = 0; i < natoms; i++) {
     for (int m = 0; m < nspecial[i][0]; m++) {
-      for (int j = 0; j < nspecial[tmpspecial[i][m]-1][0]; j++) {
+      for (int j = 0; j < nspecial[tmpspecial[i][m] - 1][0]; j++) {
         dedup = 0;
-        for (int k =0; k < count[i]; k++) {
-          if (tmpspecial[tmpspecial[i][m]-1][j] == tmpspecial[i][k] ||
-              tmpspecial[tmpspecial[i][m]-1][j] == i+1) {
+        for (int k = 0; k < count[i]; k++) {
+          if (tmpspecial[tmpspecial[i][m] - 1][j] == tmpspecial[i][k] ||
+              tmpspecial[tmpspecial[i][m] - 1][j] == i + 1) {
             dedup = 1;
           }
         }
         if (!dedup) {
           if (count[i] >= atom->maxspecial)
-            error->all(FLERR,"Molecule auto special bond generation overflow");
-          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j];
+            error->all(FLERR, "Molecule auto special bond generation overflow");
+          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m] - 1][j];
           nspecial[i][1]++;
         }
       }
@@ -1415,18 +1543,18 @@ void Molecule::special_generate()
 
   for (int i = 0; i < natoms; i++) {
     for (int m = nspecial[i][0]; m < nspecial[i][1]; m++) {
-      for (int j = 0; j < nspecial[tmpspecial[i][m]-1][0]; j++) {
+      for (int j = 0; j < nspecial[tmpspecial[i][m] - 1][0]; j++) {
         dedup = 0;
-        for (int k =0; k < count[i]; k++) {
-          if (tmpspecial[tmpspecial[i][m]-1][j] == tmpspecial[i][k] ||
-              tmpspecial[tmpspecial[i][m]-1][j] == i+1) {
+        for (int k = 0; k < count[i]; k++) {
+          if (tmpspecial[tmpspecial[i][m] - 1][j] == tmpspecial[i][k] ||
+              tmpspecial[tmpspecial[i][m] - 1][j] == i + 1) {
             dedup = 1;
           }
         }
         if (!dedup) {
           if (count[i] >= atom->maxspecial)
-            error->all(FLERR,"Molecule auto special bond generation overflow");
-          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j];
+            error->all(FLERR, "Molecule auto special bond generation overflow");
+          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m] - 1][j];
           nspecial[i][2]++;
         }
       }
@@ -1434,13 +1562,11 @@ void Molecule::special_generate()
   }
 
   maxspecial = 0;
-  for (int i = 0; i < natoms; i++)
-    maxspecial = MAX(maxspecial,nspecial[i][2]);
+  for (int i = 0; i < natoms; i++) maxspecial = MAX(maxspecial, nspecial[i][2]);
 
-  memory->create(special,natoms,maxspecial,"molecule:special");
+  memory->create(special, natoms, maxspecial, "molecule:special");
   for (int i = 0; i < natoms; i++)
-    for (int j = 0; j < nspecial[i][2]; j++)
-      special[i][j] = tmpspecial[i][j];
+    for (int j = 0; j < nspecial[i][2]; j++) special[i][j] = tmpspecial[i][j];
 
   memory->destroy(tmpspecial);
 }
@@ -1457,19 +1583,18 @@ void Molecule::shakeflag_read(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
 
-      if (values.count() != 2)
-        error->all(FLERR,"Invalid Shake Flags section in molecule file");
+      if (values.count() != 2) error->all(FLERR, "Invalid Shake Flags section in molecule file");
 
       values.next_int();
       shake_flag[i] = values.next_int();
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid Shake Flags section in molecule file: {}", e.what());
+    error->all(FLERR, "Invalid Shake Flags section in molecule file: {}", e.what());
   }
 
   for (int i = 0; i < natoms; i++)
     if (shake_flag[i] < 0 || shake_flag[i] > 4)
-      error->all(FLERR,"Invalid shake flag in molecule file");
+      error->all(FLERR, "Invalid shake flag in molecule file");
 }
 
 /* ----------------------------------------------------------------------
@@ -1478,7 +1603,7 @@ void Molecule::shakeflag_read(char *line)
 
 void Molecule::shakeatom_read(char *line)
 {
-  int nmatch=0, nwant=0;
+  int nmatch = 0, nwant = 0;
   try {
     for (int i = 0; i < natoms; i++) {
       readline(line);
@@ -1525,15 +1650,14 @@ void Molecule::shakeatom_read(char *line)
           break;
 
         default:
-          error->all(FLERR,"Invalid shake atom in molecule file");
+          error->all(FLERR, "Invalid shake atom in molecule file");
       }
 
-      if (nmatch != nwant)
-        error->all(FLERR,"Invalid shake atom in molecule file");
+      if (nmatch != nwant) error->all(FLERR, "Invalid shake atom in molecule file");
     }
 
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid shake atom in molecule file: {}", e.what());
+    error->all(FLERR, "Invalid shake atom in molecule file: {}", e.what());
   }
 
   for (int i = 0; i < natoms; i++) {
@@ -1541,7 +1665,7 @@ void Molecule::shakeatom_read(char *line)
     if (m == 1) m = 3;
     for (int j = 0; j < m; j++)
       if (shake_atom[i][j] <= 0 || shake_atom[i][j] > natoms)
-        error->all(FLERR,"Invalid shake atom in molecule file");
+        error->all(FLERR, "Invalid shake atom in molecule file");
   }
 }
 
@@ -1551,69 +1675,97 @@ void Molecule::shakeatom_read(char *line)
 
 void Molecule::shaketype_read(char *line)
 {
-  try {
-    int nmatch=0, nwant=0;
-    for (int i = 0; i < natoms; i++) {
-      readline(line);
-
-      ValueTokenizer values(utils::trim_comment(line));
-      nmatch = values.count();
-
-      switch (shake_flag[i]) {
-        case 1:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          shake_type[i][1] = values.next_int();
-          shake_type[i][2] = values.next_int();
-          nwant = 4;
-          break;
-
-        case 2:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          nwant = 2;
-          break;
-
-        case 3:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          shake_type[i][1] = values.next_int();
-          nwant = 3;
-          break;
-
-        case 4:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          shake_type[i][1] = values.next_int();
-          shake_type[i][2] = values.next_int();
-          nwant = 4;
-          break;
-
-        case 0:
-          values.next_int();
-          nwant = 1;
-          break;
-
-        default:
-          error->all(FLERR,"Invalid shake type data in molecule file");
+  int nmatch = 0, nwant = 0;
+  for (int i = 0; i < natoms; i++) {
+    readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    nmatch = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nmatch = ii;
+        break;
       }
-
-      if (nmatch != nwant)
-        error->all(FLERR,"Invalid shake type data in molecule file");
     }
-  } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid shake type data in molecule file: {}",e.what());
+    char *subst;
+    switch (shake_flag[i]) {
+      case 1:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[2], Atom::BOND, lmp);
+        if (subst) values[2] = subst;
+        shake_type[i][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[3], Atom::ANGLE, lmp);
+        if (subst) values[3] = subst;
+        shake_type[i][2] = utils::inumeric(FLERR, values[3], false, lmp) + ((subst) ? 0 : aoffset);
+        delete[] subst;
+
+        nwant = 4;
+        break;
+
+      case 2:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        nwant = 2;
+        break;
+
+      case 3:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        nwant = 3;
+        break;
+
+      case 4:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][2] = utils::inumeric(FLERR, values[3], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        nwant = 4;
+        break;
+
+      case 0:
+        nwant = 1;
+        break;
+
+      default:
+        error->all(FLERR, "Invalid shake type values in molecule file");
+    }
+    if (nmatch != nwant) error->all(FLERR, "Invalid shake type data in molecule file");
   }
 
   for (int i = 0; i < natoms; i++) {
     int m = shake_flag[i];
     if (m == 1) m = 3;
-    for (int j = 0; j < m-1; j++)
-      if (shake_type[i][j] <= 0)
-        error->all(FLERR,"Invalid shake bond type in molecule file");
+    for (int j = 0; j < m - 1; j++)
+      if (shake_type[i][j] <= 0) error->all(FLERR, "Invalid shake bond type in molecule file");
     if (shake_flag[i] == 1)
-      if (shake_type[i][2] <= 0)
-        error->all(FLERR,"Invalid shake angle type in molecule file");
+      if (shake_type[i][2] <= 0) error->all(FLERR, "Invalid shake angle type in molecule file");
   }
 }
 
@@ -1636,25 +1788,21 @@ void Molecule::body(int flag, int pflag, char *line)
       ValueTokenizer values(utils::trim_comment(line));
       int ncount = values.count();
 
-      if (ncount == 0)
-        error->all(FLERR,"Too few values in body section of molecule file");
-      if (nword+ncount > nparam)
-        error->all(FLERR,"Too many values in body section of molecule file");
+      if (ncount == 0) error->all(FLERR, "Too few values in body section of molecule file");
+      if (nword + ncount > nparam)
+        error->all(FLERR, "Too many values in body section of molecule file");
 
       if (flag) {
         if (pflag == 0) {
-          while (values.has_next()) {
-            ibodyparams[nword++] = values.next_int();
-          }
+          while (values.has_next()) { ibodyparams[nword++] = values.next_int(); }
         } else {
-          while (values.has_next()) {
-            dbodyparams[nword++] = values.next_double();
-          }
+          while (values.has_next()) { dbodyparams[nword++] = values.next_double(); }
         }
-      } else nword += ncount;
+      } else
+        nword += ncount;
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid body params in molecule file: {}", e.what());
+    error->all(FLERR, "Invalid body params in molecule file: {}", e.what());
   }
 }
 
@@ -1671,64 +1819,48 @@ int Molecule::findfragment(const char *name)
 
 /* ----------------------------------------------------------------------
    error check molecule attributes and topology against system settings
-   flag = 0, just check this molecule
-   flag = 1, check all molecules in set, this is 1st molecule in set
 ------------------------------------------------------------------------- */
 
-void Molecule::check_attributes(int flag)
+void Molecule::check_attributes()
 {
-  int n = 1;
-  if (flag) n = nset;
-  int imol = atom->find_molecule(id);
+  // check per-atom attributes of molecule
+  // warn if not a match
 
-  for (int i = imol; i < imol+n; i++) {
-    Molecule *onemol = atom->molecules[imol];
+  int mismatch = 0;
+  if (qflag && !atom->q_flag) mismatch = 1;
+  if (radiusflag && !atom->radius_flag) mismatch = 1;
+  if (rmassflag && !atom->rmass_flag) mismatch = 1;
 
-    // check per-atom attributes of molecule
-    // warn if not a match
+  if (mismatch && me == 0)
+    error->warning(FLERR, "Molecule attributes do not match system attributes");
 
-    int mismatch = 0;
-    if (onemol->qflag && !atom->q_flag) mismatch = 1;
-    if (onemol->radiusflag && !atom->radius_flag) mismatch = 1;
-    if (onemol->rmassflag && !atom->rmass_flag) mismatch = 1;
+  // for all atom styles, check nbondtype,etc
 
-    if (mismatch && me == 0)
-      error->warning(FLERR,"Molecule attributes do not match system attributes");
+  mismatch = 0;
+  if (atom->nbondtypes < nbondtypes) mismatch = 1;
+  if (atom->nangletypes < nangletypes) mismatch = 1;
+  if (atom->ndihedraltypes < ndihedraltypes) mismatch = 1;
+  if (atom->nimpropertypes < nimpropertypes) mismatch = 1;
 
-    // for all atom styles, check nbondtype,etc
+  if (mismatch) error->all(FLERR, "Molecule topology type exceeds system topology type");
 
-    mismatch = 0;
-    if (atom->nbondtypes < onemol->nbondtypes) mismatch = 1;
-    if (atom->nangletypes < onemol->nangletypes) mismatch = 1;
-    if (atom->ndihedraltypes < onemol->ndihedraltypes) mismatch = 1;
-    if (atom->nimpropertypes < onemol->nimpropertypes) mismatch = 1;
+  // for molecular atom styles, check bond_per_atom,etc + maxspecial
+  // do not check for atom style template, since nothing stored per atom
 
-    if (mismatch)
-      error->all(FLERR,"Molecule topology type exceeds system topology type");
+  if (atom->molecular == Atom::MOLECULAR) {
+    if (atom->avec->bonds_allow && atom->bond_per_atom < bond_per_atom) mismatch = 1;
+    if (atom->avec->angles_allow && atom->angle_per_atom < angle_per_atom) mismatch = 1;
+    if (atom->avec->dihedrals_allow && atom->dihedral_per_atom < dihedral_per_atom) mismatch = 1;
+    if (atom->avec->impropers_allow && atom->improper_per_atom < improper_per_atom) mismatch = 1;
+    if (atom->maxspecial < maxspecial) mismatch = 1;
 
-    // for molecular atom styles, check bond_per_atom,etc + maxspecial
-    // do not check for atom style template, since nothing stored per atom
-
-    if (atom->molecular == Atom::MOLECULAR) {
-      if (atom->avec->bonds_allow &&
-          atom->bond_per_atom < onemol->bond_per_atom) mismatch = 1;
-      if (atom->avec->angles_allow &&
-          atom->angle_per_atom < onemol->angle_per_atom) mismatch = 1;
-      if (atom->avec->dihedrals_allow &&
-          atom->dihedral_per_atom < onemol->dihedral_per_atom) mismatch = 1;
-      if (atom->avec->impropers_allow &&
-          atom->improper_per_atom < onemol->improper_per_atom) mismatch = 1;
-      if (atom->maxspecial < onemol->maxspecial) mismatch = 1;
-
-      if (mismatch)
-        error->all(FLERR,"Molecule topology/atom exceeds system topology/atom");
-    }
-
-    // warn if molecule topology defined but no special settings
-
-    if (onemol->bondflag && !onemol->specialflag)
-      if (me == 0) error->warning(FLERR,"Molecule has bond topology but no special bond settings");
+    if (mismatch) error->all(FLERR, "Molecule topology/atom exceeds system topology/atom");
   }
+
+  // warn if molecule topology defined but no special settings
+
+  if (bondflag && !specialflag)
+    if (me == 0) error->warning(FLERR, "Molecule has bond topology but no special bond settings");
 }
 
 /* ----------------------------------------------------------------------
@@ -1801,75 +1933,73 @@ void Molecule::initialize()
 
 void Molecule::allocate()
 {
-  if (xflag) memory->create(x,natoms,3,"molecule:x");
-  if (typeflag) memory->create(type,natoms,"molecule:type");
-  if (moleculeflag) memory->create(molecule,natoms,"molecule:molecule");
+  if (xflag) memory->create(x, natoms, 3, "molecule:x");
+  if (typeflag) memory->create(type, natoms, "molecule:type");
+  if (moleculeflag) memory->create(molecule, natoms, "molecule:molecule");
   if (fragmentflag) {
-     fragmentnames.resize(nfragments);
-     memory->create(fragmentmask,nfragments,natoms,"molecule:fragmentmask");
-     for (int i = 0; i < nfragments; i++)
-       for (int j = 0; j < natoms; j++) fragmentmask[i][j] = 0;
+    fragmentnames.resize(nfragments);
+    memory->create(fragmentmask, nfragments, natoms, "molecule:fragmentmask");
+    for (int i = 0; i < nfragments; i++)
+      for (int j = 0; j < natoms; j++) fragmentmask[i][j] = 0;
   }
-  if (qflag) memory->create(q,natoms,"molecule:q");
-  if (radiusflag) memory->create(radius,natoms,"molecule:radius");
-  if (rmassflag) memory->create(rmass,natoms,"molecule:rmass");
+  if (qflag) memory->create(q, natoms, "molecule:q");
+  if (radiusflag) memory->create(radius, natoms, "molecule:radius");
+  if (rmassflag) memory->create(rmass, natoms, "molecule:rmass");
 
   // always allocate num_bond,num_angle,etc and nspecial
   // even if not in molecule file, initialize to 0
   // this is so methods that use these arrays don't have to check they exist
 
-  memory->create(num_bond,natoms,"molecule:num_bond");
+  memory->create(num_bond, natoms, "molecule:num_bond");
   for (int i = 0; i < natoms; i++) num_bond[i] = 0;
-  memory->create(num_angle,natoms,"molecule:num_angle");
+  memory->create(num_angle, natoms, "molecule:num_angle");
   for (int i = 0; i < natoms; i++) num_angle[i] = 0;
-  memory->create(num_dihedral,natoms,"molecule:num_dihedral");
+  memory->create(num_dihedral, natoms, "molecule:num_dihedral");
   for (int i = 0; i < natoms; i++) num_dihedral[i] = 0;
-  memory->create(num_improper,natoms,"molecule:num_improper");
+  memory->create(num_improper, natoms, "molecule:num_improper");
   for (int i = 0; i < natoms; i++) num_improper[i] = 0;
-  memory->create(nspecial,natoms,3,"molecule:nspecial");
-  for (int i = 0; i < natoms; i++)
-    nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0;
+  memory->create(nspecial, natoms, 3, "molecule:nspecial");
+  for (int i = 0; i < natoms; i++) nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0;
 
-  if (specialflag)
-    memory->create(special,natoms,maxspecial,"molecule:special");
+  if (specialflag) memory->create(special, natoms, maxspecial, "molecule:special");
 
   if (bondflag) {
-    memory->create(bond_type,natoms,bond_per_atom,"molecule:bond_type");
-    memory->create(bond_atom,natoms,bond_per_atom,"molecule:bond_atom");
+    memory->create(bond_type, natoms, bond_per_atom, "molecule:bond_type");
+    memory->create(bond_atom, natoms, bond_per_atom, "molecule:bond_atom");
   }
 
   if (angleflag) {
-    memory->create(angle_type,natoms,angle_per_atom,"molecule:angle_type");
-    memory->create(angle_atom1,natoms,angle_per_atom,"molecule:angle_atom1");
-    memory->create(angle_atom2,natoms,angle_per_atom,"molecule:angle_atom2");
-    memory->create(angle_atom3,natoms,angle_per_atom,"molecule:angle_atom3");
+    memory->create(angle_type, natoms, angle_per_atom, "molecule:angle_type");
+    memory->create(angle_atom1, natoms, angle_per_atom, "molecule:angle_atom1");
+    memory->create(angle_atom2, natoms, angle_per_atom, "molecule:angle_atom2");
+    memory->create(angle_atom3, natoms, angle_per_atom, "molecule:angle_atom3");
   }
 
   if (dihedralflag) {
-    memory->create(dihedral_type,natoms,dihedral_per_atom,"molecule:dihedral_type");
-    memory->create(dihedral_atom1,natoms,dihedral_per_atom,"molecule:dihedral_atom1");
-    memory->create(dihedral_atom2,natoms,dihedral_per_atom,"molecule:dihedral_atom2");
-    memory->create(dihedral_atom3,natoms,dihedral_per_atom,"molecule:dihedral_atom3");
-    memory->create(dihedral_atom4,natoms,dihedral_per_atom,"molecule:dihedral_atom4");
+    memory->create(dihedral_type, natoms, dihedral_per_atom, "molecule:dihedral_type");
+    memory->create(dihedral_atom1, natoms, dihedral_per_atom, "molecule:dihedral_atom1");
+    memory->create(dihedral_atom2, natoms, dihedral_per_atom, "molecule:dihedral_atom2");
+    memory->create(dihedral_atom3, natoms, dihedral_per_atom, "molecule:dihedral_atom3");
+    memory->create(dihedral_atom4, natoms, dihedral_per_atom, "molecule:dihedral_atom4");
   }
 
   if (improperflag) {
-    memory->create(improper_type,natoms,improper_per_atom,"molecule:improper_type");
-    memory->create(improper_atom1,natoms,improper_per_atom,"molecule:improper_atom1");
-    memory->create(improper_atom2,natoms,improper_per_atom,"molecule:improper_atom2");
-    memory->create(improper_atom3,natoms,improper_per_atom,"molecule:improper_atom3");
-    memory->create(improper_atom4,natoms,improper_per_atom,"molecule:improper_atom4");
+    memory->create(improper_type, natoms, improper_per_atom, "molecule:improper_type");
+    memory->create(improper_atom1, natoms, improper_per_atom, "molecule:improper_atom1");
+    memory->create(improper_atom2, natoms, improper_per_atom, "molecule:improper_atom2");
+    memory->create(improper_atom3, natoms, improper_per_atom, "molecule:improper_atom3");
+    memory->create(improper_atom4, natoms, improper_per_atom, "molecule:improper_atom4");
   }
 
   if (shakeflag) {
-    memory->create(shake_flag,natoms,"molecule:shake_flag");
-    memory->create(shake_atom,natoms,4,"molecule:shake_flag");
-    memory->create(shake_type,natoms,3,"molecule:shake_flag");
+    memory->create(shake_flag, natoms, "molecule:shake_flag");
+    memory->create(shake_atom, natoms, 4, "molecule:shake_flag");
+    memory->create(shake_type, natoms, 3, "molecule:shake_flag");
   }
 
   if (bodyflag) {
-    if (nibody) memory->create(ibodyparams,nibody,"molecule:ibodyparams");
-    if (ndbody) memory->create(dbodyparams,ndbody,"molecule:dbodyparams");
+    if (nibody) memory->create(ibodyparams, nibody, "molecule:ibodyparams");
+    if (ndbody) memory->create(dbodyparams, ndbody, "molecule:dbodyparams");
   }
 }
 
@@ -1889,9 +2019,7 @@ void Molecule::deallocate()
   memory->destroy(molecule);
   memory->destroy(fragmentmask);
 
-  if (fragmentflag) {
-    fragmentnames.clear();
-  }
+  if (fragmentflag) { fragmentnames.clear(); }
 
   memory->destroy(num_bond);
   memory->destroy(bond_type);
@@ -1940,12 +2068,14 @@ void Molecule::readline(char *line)
 {
   int n;
   if (me == 0) {
-    if (fgets(line,MAXLINE,fp) == nullptr) n = 0;
-    else n = strlen(line) + 1;
+    if (fgets(line, MAXLINE, fp) == nullptr)
+      n = 0;
+    else
+      n = strlen(line) + 1;
   }
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  if (n == 0) error->all(FLERR,"Unexpected end of molecule file");
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
+  MPI_Bcast(&n, 1, MPI_INT, 0, world);
+  if (n == 0) error->all(FLERR, "Unexpected end of molecule file");
+  MPI_Bcast(line, n, MPI_CHAR, 0, world);
 }
 
 /* ----------------------------------------------------------------------
@@ -1964,23 +2094,21 @@ std::string Molecule::parse_keyword(int flag, char *line)
 
     int eof = 0;
     if (me == 0) {
-      if (fgets(line,MAXLINE,fp) == nullptr) eof = 1;
-      while (eof == 0 && strspn(line," \t\n\r") == strlen(line)) {
-        if (fgets(line,MAXLINE,fp) == nullptr) eof = 1;
+      if (fgets(line, MAXLINE, fp) == nullptr) eof = 1;
+      while (eof == 0 && strspn(line, " \t\n\r") == strlen(line)) {
+        if (fgets(line, MAXLINE, fp) == nullptr) eof = 1;
       }
-      if (fgets(line2,MAXLINE,fp) == nullptr) eof = 1;
+      if (fgets(line2, MAXLINE, fp) == nullptr) eof = 1;
     }
 
     // if eof, set keyword empty and return
 
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
-    if (eof) {
-      return {""};
-    }
+    MPI_Bcast(&eof, 1, MPI_INT, 0, world);
+    if (eof) { return {""}; }
 
     // bcast keyword line to all procs
 
-    MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
+    MPI_Bcast(line, MAXLINE, MPI_CHAR, 0, world);
   }
 
   // return non-whitespace and non-comment portion of line
@@ -1996,9 +2124,11 @@ void Molecule::skip_lines(int n, char *line, const std::string &section)
 {
   for (int i = 0; i < n; i++) {
     readline(line);
-    if (utils::strmatch(utils::trim(utils::trim_comment(line)),"^[A-Za-z ]+$"))
-      error->one(FLERR,"Unexpected line in molecule file while "
-                 "skipping {} section:\n{}",section,line);
+    if (utils::strmatch(utils::trim(utils::trim_comment(line)), "^[A-Za-z ]+$"))
+      error->one(FLERR,
+                 "Unexpected line in molecule file while "
+                 "skipping {} section:\n{}",
+                 section, line);
   }
 }
 
diff --git a/src/molecule.h b/src/molecule.h
index 69106e5a34..b4a8e642cc 100644
--- a/src/molecule.h
+++ b/src/molecule.h
@@ -125,7 +125,7 @@ class Molecule : protected Pointers {
   void compute_com();
   void compute_inertia();
   int findfragment(const char *);
-  void check_attributes(int);
+  void check_attributes();
 
  private:
   int me;
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 03e22f46c5..9e00ff014c 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -68,37 +68,31 @@ enum{NONE,ALL,PARTIAL,TEMPLATE};
 static const char cite_neigh_multi_old[] =
   "neighbor multi/old command: doi:10.1016/j.cpc.2008.03.005\n\n"
   "@Article{Intveld08,\n"
-  " author =  {P.{\\,}J.~in{\\,}'t~Veld and S.{\\,}J.~Plimpton"
-  " and G.{\\,}S.~Grest},\n"
+  " author =  {in 't Veld, P. J. and S. J. Plimpton and G. S. Grest},\n"
   " title =   {Accurate and Efficient Methods for Modeling Colloidal\n"
   "            Mixtures in an Explicit Solvent using Molecular Dynamics},\n"
-  " journal = {Comp.~Phys.~Comm.},\n"
+  " journal = {Comput.\\ Phys.\\ Commun.},\n"
   " year =    2008,\n"
   " volume =  179,\n"
+  " number =  5,\n"
   " pages =   {320--329}\n"
   "}\n\n";
 
 static const char cite_neigh_multi[] =
   "neighbor multi command: doi:10.1016/j.cpc.2008.03.005, doi:10.1007/s40571-020-00361-2\n\n"
   "@Article{Intveld08,\n"
-  " author =  {P.{\\,}J.~in{\\,}'t~Veld and S.{\\,}J.~Plimpton"
-  " and G.{\\,}S.~Grest},\n"
+  " author =  {in 't Veld, P. J. and S. J.~Plimpton and G. S. Grest},\n"
   " title =   {Accurate and Efficient Methods for Modeling Colloidal\n"
   "            Mixtures in an Explicit Solvent using Molecular Dynamics},\n"
-  " journal = {Comp.~Phys.~Comm.},\n"
+  " journal = {Comput.\\ Phys.\\ Commut.},\n"
   " year =    2008,\n"
   " volume =  179,\n"
   " pages =   {320--329}\n"
   "}\n\n"
-  "@article{Stratford2018,\n"
-  " author = {Stratford, Kevin and Shire, Tom and Hanley, Kevin},\n"
-  " title = {Implementation of multi-level contact detection in LAMMPS},\n"
-  " year = {2018}\n"
-  "}\n\n"
   "@article{Shire2020,\n"
   " author = {Shire, Tom and Hanley, Kevin J. and Stratford, Kevin},\n"
-  " title = {DEM simulations of polydisperse media: efficient contact\n"
-  "          detection applied to investigate the quasi-static limit},\n"
+  " title = {{DEM} Simulations of Polydisperse Media: Efficient Contact\n"
+  "          Detection Applied to Investigate the Quasi-Static Limit},\n"
   " journal = {Computational Particle Mechanics},\n"
   " year = {2020}\n"
   "}\n\n";
@@ -473,12 +467,12 @@ void Neighbor::init()
 
   int respa = 0;
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
-    if ((dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) respa = 1;
-    if ((dynamic_cast<Respa *>( update->integrate))->level_middle >= 0) respa = 2;
+    if ((dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) respa = 1;
+    if ((dynamic_cast<Respa *>(update->integrate))->level_middle >= 0) respa = 2;
   }
 
   if (respa) {
-    double *cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+    double *cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     cut_inner_sq = (cut_respa[1] + skin) * (cut_respa[1] + skin);
     cut_middle_sq = (cut_respa[3] + skin) * (cut_respa[3] + skin);
     cut_middle_inside_sq = (cut_respa[0] - skin) * (cut_respa[0] - skin);
@@ -664,7 +658,7 @@ void Neighbor::init()
   for (i = 0; i < nlist; i++)
     if (neigh_pair[i]) neigh_pair[i]->copy_neighbor_info();
 
-  if (!same && comm->me == 0) print_pairwise_info();
+  if (!same && (nrequest > 0) && (comm->me == 0)) print_pairwise_info();
 
   // can now delete requests so next run can make new ones
   // print_pairwise_info() made use of requests
@@ -1164,7 +1158,6 @@ void Neighbor::morph_unique()
 
       if (irq->cutoff != cutneighmax) {
         irq->unique = 1;
-
       } else {
         irq->cut = 0;
         irq->cutoff = 0.0;
@@ -1354,7 +1347,7 @@ void Neighbor::morph_granular()
 
 void Neighbor::morph_halffull()
 {
-  int i,j,jj,jmin;
+  int i,j,jj;
   NeighRequest *irq,*jrq;
   double icut,jcut;
 
@@ -1438,7 +1431,7 @@ void Neighbor::morph_halffull()
 
 void Neighbor::morph_copy_trim()
 {
-  int i,j,jj,jmin,inewton,jnewton;
+  int i,j,jj,inewton,jnewton;
   NeighRequest *irq,*jrq;
   double icut,jcut;
 
@@ -1720,7 +1713,7 @@ void Neighbor::print_pairwise_info()
   }
 
   std::string out = "Neighbor list info ...\n";
-  out += fmt::format("  update every {} steps, delay {} steps, check {}\n",
+  out += fmt::format("  update: every = {} steps, delay = {} steps, check = {}\n",
                      every,delay,dist_check ? "yes" : "no");
   out += fmt::format("  max neighbors/atom: {}, page size: {}\n",
                      oneatom, pgsize);
@@ -1808,7 +1801,6 @@ void Neighbor::print_pairwise_info()
     out += "      ";
     if (lists[i]->bin_method == 0) out += "bin: none\n";
     else out += fmt::format("bin: {}\n",binnames[lists[i]->bin_method-1]);
-
   }
   utils::logmesg(lmp,out);
 }
@@ -2160,7 +2152,7 @@ int Neighbor::choose_pair(NeighRequest *rq)
 }
 
 /* ----------------------------------------------------------------------
-   called by other classes to request a pairwise neighbor list
+   called internally to request a pairwise neighbor list
 ------------------------------------------------------------------------- */
 
 int Neighbor::request(void *requestor, int instance)
@@ -2535,10 +2527,10 @@ void Neighbor::build_one(class NeighList *mylist, int preflag)
 
 void Neighbor::set(int narg, char **arg)
 {
-  if (narg != 2) error->all(FLERR,"Illegal neighbor command");
+  if (narg != 2) error->all(FLERR,"Illegal neighbor command: expected 2 arguments but found {}", narg);
 
   skin = utils::numeric(FLERR,arg[0],false,lmp);
-  if (skin < 0.0) error->all(FLERR,"Illegal neighbor command");
+  if (skin < 0.0) error->all(FLERR, "Invalid neighbor argument: {}", arg[0]);
 
   if (strcmp(arg[1],"nsq") == 0) style = Neighbor::NSQ;
   else if (strcmp(arg[1],"bin") == 0) style = Neighbor::BIN;
@@ -2546,7 +2538,7 @@ void Neighbor::set(int narg, char **arg)
     style = Neighbor::MULTI;
     ncollections = atom->ntypes;
   } else if (strcmp(arg[1],"multi/old") == 0) style = Neighbor::MULTI_OLD;
-  else error->all(FLERR,"Illegal neighbor command");
+  else error->all(FLERR,"Unknown neighbor {} argument: {}", arg[0], arg[1]);
 
   if (style == Neighbor::MULTI_OLD && lmp->citeme) lmp->citeme->add(cite_neigh_multi_old);
   if (style == Neighbor::MULTI && lmp->citeme) lmp->citeme->add(cite_neigh_multi);
@@ -2582,60 +2574,58 @@ void Neighbor::modify_params(int narg, char **arg)
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"every") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify every", error);
       every = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (every <= 0) error->all(FLERR,"Illegal neigh_modify command");
+      if (every <= 0) error->all(FLERR, "Invalid neigh_modify every argument: {}", every);
       iarg += 2;
     } else if (strcmp(arg[iarg],"delay") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify delay", error);
       delay = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (delay < 0) error->all(FLERR,"Illegal neigh_modify command");
+      if (delay < 0) error->all(FLERR, "Invalid neigh_modify delay argument: {}", delay);
       iarg += 2;
     } else if (strcmp(arg[iarg],"check") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify check", error);
       dist_check = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"once") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify once", error);
       build_once = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"page") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify page", error);
       old_pgsize = pgsize;
       pgsize = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"one") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify one", error);
       old_oneatom = oneatom;
       oneatom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"binsize") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify binsize", error);
       binsize_user = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (binsize_user <= 0.0) binsizeflag = 0;
       else binsizeflag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"cluster") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify cluster", error);
       cluster_check = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
-
     } else if (strcmp(arg[iarg],"include") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify include", error);
       includegroup = group->find(arg[iarg+1]);
       if (includegroup < 0)
-        error->all(FLERR,"Invalid group ID in neigh_modify command");
-      if (includegroup && (atom->firstgroupname == nullptr ||
-                            strcmp(arg[iarg+1],atom->firstgroupname) != 0))
-        error->all(FLERR,
-                   "Neigh_modify include group != atom_modify first group");
+        error->all(FLERR, "Invalid include keyword: group {} not found", arg[iarg+1]);
+      if (atom->firstgroupname == nullptr)
+          error->all(FLERR, "Invalid include keyword: atom_modify first command must be used");
+      if (strcmp(arg[iarg+1],atom->firstgroupname) != 0)
+        error->all(FLERR, "Neigh_modify include group != atom_modify first group: {}", atom->firstgroupname);
       iarg += 2;
-
     } else if (strcmp(arg[iarg],"exclude") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal neigh_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "neigh_modify exclude", error);
 
       if (strcmp(arg[iarg+1],"type") == 0) {
-        if (iarg+4 > narg) error->all(FLERR,"Illegal neigh_modify command");
+        if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "neigh_modify exclude type", error);
         if (nex_type == maxex_type) {
           maxex_type += EXDELTA;
           memory->grow(ex1_type,maxex_type,"neigh:ex1_type");
@@ -2645,9 +2635,8 @@ void Neighbor::modify_params(int narg, char **arg)
         ex2_type[nex_type] = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
         nex_type++;
         iarg += 4;
-
       } else if (strcmp(arg[iarg+1],"group") == 0) {
-        if (iarg+4 > narg) error->all(FLERR,"Illegal neigh_modify command");
+        if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "neigh_modify exclude group", error);
         if (nex_group == maxex_group) {
           maxex_group += EXDELTA;
           memory->grow(ex1_group,maxex_group,"neigh:ex1_group");
@@ -2655,14 +2644,15 @@ void Neighbor::modify_params(int narg, char **arg)
         }
         ex1_group[nex_group] = group->find(arg[iarg+2]);
         ex2_group[nex_group] = group->find(arg[iarg+3]);
-        if (ex1_group[nex_group] == -1 || ex2_group[nex_group] == -1)
-          error->all(FLERR,"Invalid group ID in neigh_modify command");
+        if (ex1_group[nex_group] == -1)
+          error->all(FLERR, "Invalid exclude group keyword: group {} not found", arg[iarg+2]);
+        if (ex2_group[nex_group] == -1)
+            error->all(FLERR, "Invalid exclude group keyword: group {} not found", arg[iarg+3]);
         nex_group++;
         iarg += 4;
-
       } else if (strcmp(arg[iarg+1],"molecule/inter") == 0 ||
                  strcmp(arg[iarg+1],"molecule/intra") == 0) {
-        if (iarg+3 > narg) error->all(FLERR,"Illegal neigh_modify command");
+        if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "neigh_modify exclude molecule", error);
         if (atom->molecule_flag == 0)
           error->all(FLERR,"Neigh_modify exclude molecule "
                      "requires atom attribute molecule");
@@ -2676,30 +2666,28 @@ void Neighbor::modify_params(int narg, char **arg)
         }
         ex_mol_group[nex_mol] = group->find(arg[iarg+2]);
         if (ex_mol_group[nex_mol] == -1)
-          error->all(FLERR,"Invalid group ID in neigh_modify command");
+          error->all(FLERR, "Invalid exclude keyword:group {} not found", arg[iarg+2]);
         if (strcmp(arg[iarg+1],"molecule/intra") == 0)
           ex_mol_intra[nex_mol] = 1;
         else
           ex_mol_intra[nex_mol] = 0;
         nex_mol++;
         iarg += 3;
-
       } else if (strcmp(arg[iarg+1],"none") == 0) {
         nex_type = nex_group = nex_mol = 0;
         iarg += 2;
-
-      } else error->all(FLERR,"Illegal neigh_modify command");
+      } else error->all(FLERR,"Unknown neigh_modify exclude keyword: {}", arg[iarg+1]);
     } else if (strcmp(arg[iarg],"collection/interval") == 0) {
       if (style != Neighbor::MULTI)
         error->all(FLERR,"Cannot use collection/interval command without multi setting");
 
       if (iarg+2 > narg)
-        error->all(FLERR,"Invalid collection/interval command");
+        utils::missing_cmd_args(FLERR, "neigh_modify collection/interval", error);
       ncollections = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (ncollections < 1)
-        error->all(FLERR,"Invalid collection/interval command");
-      if (iarg+1+ncollections > narg)
-        error->all(FLERR,"Invalid collection/interval command");
+        error->all(FLERR, "Invalid collection/interval keyword: illegal number of custom collections: {}", ncollections);
+      if (iarg+2+ncollections > narg)
+        error->all(FLERR, "Invalid collection/interval keyword: expected {} separate lists of types", ncollections);
 
       int i;
 
@@ -2728,12 +2716,12 @@ void Neighbor::modify_params(int narg, char **arg)
         error->all(FLERR,"Cannot use collection/type command without multi setting");
 
       if (iarg+2 > narg)
-        error->all(FLERR,"Invalid collection/type command");
+        utils::missing_cmd_args(FLERR, "neigh_modify collection/type", error);
       ncollections = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (ncollections < 1)
-        error->all(FLERR,"Invalid collection/interval command");
-      if (iarg+1+ncollections > narg)
-        error->all(FLERR,"Invalid collection/type command");
+        error->all(FLERR, "Invalid collection/type keyword: illegal number of custom collections: {}", ncollections);
+      if (iarg+2+ncollections > narg)
+        error->all(FLERR, "Invalid collection/type keyword: expected {} separate lists of types", ncollections);
 
       int ntypes = atom->ntypes;
       int nlo, nhi, i, k;
@@ -2774,7 +2762,7 @@ void Neighbor::modify_params(int narg, char **arg)
       }
 
       iarg += 2 + ncollections;
-    } else error->all(FLERR,"Illegal neigh_modify command");
+    } else error->all(FLERR,"Unknown neigh_modify keyword: {}", arg[iarg]);
   }
 }
 
@@ -2818,7 +2806,6 @@ void Neighbor::exclusion_group_group_delete(int group1, int group2)
   nex_group--;
 }
 
-
 /* ----------------------------------------------------------------------
    return the value of exclude - used to check compatibility with GPU
 ------------------------------------------------------------------------- */
@@ -2881,7 +2868,6 @@ void Neighbor::build_collection(int istart)
   }
 }
 
-
 /* ----------------------------------------------------------------------
    for neighbor list statistics in Finish class
 ------------------------------------------------------------------------- */
diff --git a/src/neighbor.h b/src/neighbor.h
index 7d1711c149..2725c67364 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -94,7 +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
+  int *j_sorted;                  // index of requests sorted by cutoff distance
 
   // data from topology neighbor lists
 
diff --git a/src/npair_halffull_newtoff_trim.cpp b/src/npair_halffull_newtoff_trim.cpp
index 28b285ddf3..af1f1d7304 100644
--- a/src/npair_halffull_newtoff_trim.cpp
+++ b/src/npair_halffull_newtoff_trim.cpp
@@ -37,8 +37,8 @@ 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 xtmp, ytmp, ztmp;
+  double delx, dely, delz, rsq;
 
   double **x = atom->x;
 
diff --git a/src/npair_trim.cpp b/src/npair_trim.cpp
index 5d854b745e..82078ff1be 100644
--- a/src/npair_trim.cpp
+++ b/src/npair_trim.cpp
@@ -12,10 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_trim.h"
-#include "neigh_list.h"
 #include "atom.h"
 #include "error.h"
 #include "my_page.h"
+#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
@@ -33,10 +33,10 @@ void NPairTrim::build(NeighList *list)
 
   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;
+  int ii, jj, n, jnum, joriginal;
+  int *neighptr, *jlist;
+  double xtmp, ytmp, ztmp;
+  double delx, dely, delz, rsq;
 
   double **x = atom->x;
 
@@ -71,7 +71,7 @@ void NPairTrim::build(NeighList *list)
 
     for (jj = 0; jj < jnum; jj++) {
       joriginal = jlist[jj];
-      j = joriginal & NEIGHMASK;
+      const int j = joriginal & NEIGHMASK;
 
       delx = xtmp - x[j][0];
       dely = ytmp - x[j][1];
@@ -86,7 +86,6 @@ void NPairTrim::build(NeighList *list)
     firstneigh[i] = neighptr;
     numneigh[i] = n;
     ipage->vgot(n);
-    if (ipage->status())
-      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+    if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one");
   }
 }
diff --git a/src/output.cpp b/src/output.cpp
index 7d8188a4c3..9442311724 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -237,12 +237,10 @@ void Output::setup(int memflag)
         last_dump[idump] = ntimestep;
       }
 
-      // calculate timestep and/or time for next dump
-      // set next_dump and next_time_dump, 0 arg for setup()
-      // only do this if dump written or dump has not been written yet
+      // calculate timestep or time for next dump
+      // set next_dump and next_time_dump
 
-      if (writeflag || last_dump[idump] < 0)
-        calculate_next_dump(SETUP,idump,ntimestep);
+      calculate_next_dump(SETUP,idump,ntimestep);
 
       // if dump not written now, use addstep_compute_all()
       // since don't know what computes the dump will invoke
@@ -261,322 +259,324 @@ void Output::setup(int memflag)
 
   } else next_dump_any = update->laststep + 1;
 
-   // do not write restart files at start of run
-   // set next_restart values to multiple of every or variable value
-   // wrap variable eval with clear/add
-   // if no restarts, set next_restart to last+1 so will not influence next
+  // do not write restart files at start of run
+  // set next_restart values to multiple of every or variable value
+  // wrap variable eval with clear/add
+  // if no restarts, set next_restart to last+1 so will not influence next
 
-   if (restart_flag && update->restrict_output == 0) {
-     if (restart_flag_single) {
-       if (restart_every_single)
-         next_restart_single =
-           (ntimestep/restart_every_single)*restart_every_single +
-           restart_every_single;
-       else {
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_single));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_single = nextrestart;
-       }
-     } else next_restart_single = update->laststep + 1;
-     if (restart_flag_double) {
-       if (restart_every_double)
-         next_restart_double =
-           (ntimestep/restart_every_double)*restart_every_double +
-           restart_every_double;
-       else {
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_double));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_double = nextrestart;
-       }
-     } else next_restart_double = update->laststep + 1;
-     next_restart = MIN(next_restart_single,next_restart_double);
-   } else next_restart = update->laststep + 1;
+  if (restart_flag && update->restrict_output == 0) {
+    if (restart_flag_single) {
+      if (restart_every_single) {
+        next_restart_single =
+          (ntimestep/restart_every_single)*restart_every_single +
+          restart_every_single;
+      } else {
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_single));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_single = nextrestart;
+      }
+    } else next_restart_single = update->laststep + 1;
+    if (restart_flag_double) {
+      if (restart_every_double)
+        next_restart_double =
+          (ntimestep/restart_every_double)*restart_every_double +
+          restart_every_double;
+      else {
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_double));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_double = nextrestart;
+      }
+    } else next_restart_double = update->laststep + 1;
+    next_restart = MIN(next_restart_single,next_restart_double);
+  } else next_restart = update->laststep + 1;
 
-   // print memory usage unless being called between multiple runs
+  // print memory usage unless being called between multiple runs
 
-   if (memflag) memory_usage();
+  if (memflag) memory_usage();
 
    // set next_thermo to multiple of every or variable eval if var defined
    // insure thermo output on last step of run
    // thermo may invoke computes so wrap with clear/add
 
-   modify->clearstep_compute();
+  modify->clearstep_compute();
 
-   thermo->header();
-   thermo->compute(0);
-   last_thermo = ntimestep;
+  thermo->header();
+  thermo->compute(0);
+  last_thermo = ntimestep;
 
-   if (var_thermo) {
-     next_thermo = static_cast<bigint>
-       (input->variable->compute_equal(ivar_thermo));
-     if (next_thermo <= ntimestep)
-       error->all(FLERR,"Thermo every variable returned a bad timestep");
-   } else if (thermo_every) {
-     next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every;
-     next_thermo = MIN(next_thermo,update->laststep);
-   } else next_thermo = update->laststep;
+  if (var_thermo) {
+    next_thermo = static_cast<bigint>
+      (input->variable->compute_equal(ivar_thermo));
+    if (next_thermo <= ntimestep)
+      error->all(FLERR,"Thermo every variable returned a bad timestep");
+  } else if (thermo_every) {
+    next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every;
+    next_thermo = MIN(next_thermo,update->laststep);
+  } else next_thermo = update->laststep;
 
-   modify->addstep_compute(next_thermo);
+  modify->addstep_compute(next_thermo);
 
-   // next = next timestep any output will be done
+  // next = next timestep any output will be done
 
-   next = MIN(next_dump_any,next_restart);
-   next = MIN(next,next_thermo);
- }
+  next = MIN(next_dump_any,next_restart);
+  next = MIN(next,next_thermo);
+}
 
- /* ----------------------------------------------------------------------
-    perform all output for this timestep
-    only perform output if next matches current step and last output doesn't
-    do dump/restart before thermo so thermo CPU time will include them
- ------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   perform all output for this timestep
+   only perform output if next matches current step and last output doesn't
+   do dump/restart before thermo so thermo CPU time will include them
+------------------------------------------------------------------------- */
 
- void Output::write(bigint ntimestep)
- {
-   // perform dump if its next_dump = current ntimestep
-   //   but not if it was already written on this step
-   // set next_dump and also next_time_dump for mode_dump = 1
-   // set next_dump_any to smallest next_dump
-   // wrap step dumps that invoke computes or do variable eval with clear/add
-   // NOTE:
-   //   not wrapping time dumps means that Integrate::ev_set()
-   //     needs to trigger all per-atom eng/virial computes
-   //     on a timestep where any time dump will be output
-   //   could wrap time dumps as well, if timestep size did not vary
-   //   if wrap when timestep size varies frequently,
-   //     then can do many unneeded addstep() --> inefficient
-   //   hard to know if timestep varies, since run every could change it
-   //   can't remove an uneeded addstep from a compute, b/c don't know
-   //     what other command may have added it
+void Output::write(bigint ntimestep)
+{
+  // perform dump if its next_dump = current ntimestep
+  //   but not if it was already written on this step
+  // set next_dump and also next_time_dump for mode_dump = 1
+  // set next_dump_any to smallest next_dump
+  // wrap step dumps that invoke computes or do variable eval with clear/add
+  // NOTE:
+  //   not wrapping time dumps means that Integrate::ev_set()
+  //     needs to trigger all per-atom eng/virial computes
+  //     on a timestep where any time dump will be output
+  //   could wrap time dumps as well, if timestep size did not vary
+  //   if wrap when timestep size varies frequently,
+  //     then can do many unneeded addstep() --> inefficient
+  //   hard to know if timestep varies, since run every could change it
+  //   can't remove an uneeded addstep from a compute, b/c don't know
+  //     what other command may have added it
 
-   if (next_dump_any == ntimestep) {
-     next_dump_any = next_time_dump_any = MAXBIGINT;
+  if (next_dump_any == ntimestep) {
+    next_dump_any = next_time_dump_any = MAXBIGINT;
 
-     for (int idump = 0; idump < ndump; idump++) {
+    for (int idump = 0; idump < ndump; idump++) {
 
-       if (next_dump[idump] == ntimestep) {
-         if (last_dump[idump] == ntimestep) continue;
+      if (next_dump[idump] == ntimestep) {
+        if (last_dump[idump] == ntimestep) continue;
 
-         if (mode_dump[idump] == 0 &&
-             (dump[idump]->clearstep || var_dump[idump]))
-           modify->clearstep_compute();
+        if (mode_dump[idump] == 0 &&
+            (dump[idump]->clearstep || var_dump[idump]))
+          modify->clearstep_compute();
 
-         // perform dump
-         // reset next_dump and next_time_dump, 1 arg for write()
+        // perform dump
+        // set next_dump and next_time_dump
 
-         dump[idump]->write();
-         last_dump[idump] = ntimestep;
-         calculate_next_dump(WRITE,idump,ntimestep);
+        dump[idump]->write();
+        last_dump[idump] = ntimestep;
+        calculate_next_dump(WRITE,idump,ntimestep);
 
-         if (mode_dump[idump] == 0 &&
-             (dump[idump]->clearstep || var_dump[idump]))
-           modify->addstep_compute(next_dump[idump]);
-       }
+        if (mode_dump[idump] == 0 &&
+            (dump[idump]->clearstep || var_dump[idump]))
+          modify->addstep_compute(next_dump[idump]);
+      }
 
-       if (mode_dump[idump] && (dump[idump]->clearstep || var_dump[idump]))
-         next_time_dump_any = MIN(next_time_dump_any,next_dump[idump]);
-       next_dump_any = MIN(next_dump_any,next_dump[idump]);
-     }
-   }
+      if (mode_dump[idump] && (dump[idump]->clearstep || var_dump[idump]))
+        next_time_dump_any = MIN(next_time_dump_any,next_dump[idump]);
+      next_dump_any = MIN(next_dump_any,next_dump[idump]);
+    }
+  }
 
-   // next_restart does not force output on last step of run
-   // for toggle = 0, replace "*" with current timestep in restart filename
-   // next restart variable may invoke computes so wrap with clear/add
+  // next_restart does not force output on last step of run
+  // for toggle = 0, replace "*" with current timestep in restart filename
+  // next restart variable may invoke computes so wrap with clear/add
 
-   if (next_restart == ntimestep) {
-     if (next_restart_single == ntimestep) {
+  if (next_restart == ntimestep) {
+    if (next_restart_single == ntimestep) {
+      std::string file = restart1;
+      std::size_t found = file.find('*');
+      if (found != std::string::npos)
+        file.replace(found,1,fmt::format("{}",update->ntimestep));
 
-       std::string file = restart1;
-       std::size_t found = file.find('*');
-       if (found != std::string::npos)
-         file.replace(found,1,fmt::format("{}",update->ntimestep));
+      if (last_restart != ntimestep) restart->write(file);
 
-       if (last_restart != ntimestep) restart->write(file);
+      if (restart_every_single) next_restart_single += restart_every_single;
+      else {
+        modify->clearstep_compute();
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_single));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_single = nextrestart;
+        modify->addstep_compute(next_restart_single);
+      }
+    }
 
-       if (restart_every_single) next_restart_single += restart_every_single;
-       else {
-         modify->clearstep_compute();
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_single));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_single = nextrestart;
-         modify->addstep_compute(next_restart_single);
-       }
-     }
-     if (next_restart_double == ntimestep) {
-       if (last_restart != ntimestep) {
-         if (restart_toggle == 0) {
-           restart->write(restart2a);
-           restart_toggle = 1;
-         } else {
-           restart->write(restart2b);
-           restart_toggle = 0;
-         }
-       }
-       if (restart_every_double) next_restart_double += restart_every_double;
-       else {
-         modify->clearstep_compute();
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_double));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_double = nextrestart;
-         modify->addstep_compute(next_restart_double);
-       }
-     }
-     last_restart = ntimestep;
-     next_restart = MIN(next_restart_single,next_restart_double);
-   }
+    if (next_restart_double == ntimestep) {
+      if (last_restart != ntimestep) {
+        if (restart_toggle == 0) {
+          restart->write(restart2a);
+          restart_toggle = 1;
+        } else {
+          restart->write(restart2b);
+          restart_toggle = 0;
+        }
+      }
 
-   // insure next_thermo forces output on last step of run
-   // thermo may invoke computes so wrap with clear/add
+      if (restart_every_double) next_restart_double += restart_every_double;
+      else {
+        modify->clearstep_compute();
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_double));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_double = nextrestart;
+        modify->addstep_compute(next_restart_double);
+      }
+    }
+    last_restart = ntimestep;
+    next_restart = MIN(next_restart_single,next_restart_double);
+  }
 
-   if (next_thermo == ntimestep) {
-     modify->clearstep_compute();
-     if (last_thermo != ntimestep) thermo->compute(1);
-     last_thermo = ntimestep;
-     if (var_thermo) {
-       next_thermo = static_cast<bigint>
-         (input->variable->compute_equal(ivar_thermo));
-       if (next_thermo <= ntimestep)
-         error->all(FLERR,"Thermo every variable returned a bad timestep");
-     } else if (thermo_every) next_thermo += thermo_every;
-     else next_thermo = update->laststep;
-     next_thermo = MIN(next_thermo,update->laststep);
-     modify->addstep_compute(next_thermo);
-   }
+  // insure next_thermo forces output on last step of run
+  // thermo may invoke computes so wrap with clear/add
 
-   // next = next timestep any output will be done
+  if (next_thermo == ntimestep) {
+    modify->clearstep_compute();
+    if (last_thermo != ntimestep) thermo->compute(1);
+    last_thermo = ntimestep;
+    if (var_thermo) {
+      next_thermo = static_cast<bigint>
+        (input->variable->compute_equal(ivar_thermo));
+      if (next_thermo <= ntimestep)
+        error->all(FLERR,"Thermo every variable returned a bad timestep");
+    } else if (thermo_every) next_thermo += thermo_every;
+    else next_thermo = update->laststep;
+    next_thermo = MIN(next_thermo,update->laststep);
+    modify->addstep_compute(next_thermo);
+  }
 
-   next = MIN(next_dump_any,next_restart);
-   next = MIN(next,next_thermo);
- }
+  // next = next timestep any output will be done
 
- /* ----------------------------------------------------------------------
-    force a snapshot to be written for all dumps
-    called from PRD and TAD
- ------------------------------------------------------------------------- */
+  next = MIN(next_dump_any,next_restart);
+  next = MIN(next,next_thermo);
+}
 
- void Output::write_dump(bigint ntimestep)
- {
-   for (int idump = 0; idump < ndump; idump++) {
-     dump[idump]->write();
-     last_dump[idump] = ntimestep;
-   }
- }
+/* ----------------------------------------------------------------------
+   force a snapshot to be written for all dumps
+   called from PRD and TAD
+------------------------------------------------------------------------- */
 
- /* ----------------------------------------------------------------------
-    calculate when next dump occurs for Dump instance idump
-    operates in one of two modes, based on mode_dump flag
-    for timestep mode, set next_dump
-    for simulation time mode, set next_time_dump and next_dump
-    which flag depends on caller
-      SETUP = from setup() at start of run
-      WRITE = from write() during run each time a dump file is written
-      RESET_DT = from reset_dt() called from fix dt/reset when it changes timestep size
- ------------------------------------------------------------------------- */
+void Output::write_dump(bigint ntimestep)
+{
+  for (int idump = 0; idump < ndump; idump++) {
+    dump[idump]->write();
+    last_dump[idump] = ntimestep;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate when next dump occurs for Dump instance idump
+   operates in one of two modes, based on mode_dump flag
+   for timestep mode, set next_dump
+   for simulation time mode, set next_time_dump and next_dump
+   which flag depends on caller
+   SETUP = from setup() at start of run
+   WRITE = from write() during run each time a dump file is written
+   RESET_DT = from reset_dt() called from fix dt/reset when it changes timestep size
+------------------------------------------------------------------------- */
 
 void Output::calculate_next_dump(int which, int idump, bigint ntimestep)
- {
-   // dump mode is by timestep
-   // just set next_dump
+{
+  // dump mode is by timestep
+  // just set next_dump
 
-   if (mode_dump[idump] == 0) {
+  if (mode_dump[idump] == 0) {
 
-     if (every_dump[idump]) {
+    if (every_dump[idump]) {
 
-       // which = SETUP: nextdump = next multiple of every_dump
-       // which = WRITE: increment nextdump by every_dump
+      // which = SETUP: next_dump = next multiple of every_dump
+      // which = WRITE: increment next_dump by every_dump
+      //                current step is already multiple of every_dump
 
-       if (which == SETUP)
-         next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump];
-       else if (which == WRITE)
-         next_dump[idump] += every_dump[idump];
+      if (which == SETUP)
+        next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump];
+      else if (which == WRITE)
+        next_dump[idump] += every_dump[idump];
 
-     } else {
-       next_dump[idump] = static_cast<bigint>
-         (input->variable->compute_equal(ivar_dump[idump]));
-       if (next_dump[idump] <= ntimestep)
-         error->all(FLERR,"Dump every variable returned a bad timestep");
-     }
+    } else {
+      next_dump[idump] = static_cast<bigint>
+        (input->variable->compute_equal(ivar_dump[idump]));
+      if (next_dump[idump] <= ntimestep)
+        error->all(FLERR,"Dump every variable returned a bad timestep");
+    }
 
-   // dump mode is by simulation time
-   // set next_time_dump and next_dump
+    // dump mode is by simulation time
+    // set next_time_dump and next_dump
 
-   } else {
+  } else {
 
-     bigint nextdump;
-     double nexttime;
-     double tcurrent = update->atime +
-       (ntimestep - update->atimestep) * update->dt;
+    bigint nextdump;
+    double nexttime;
+    double tcurrent = update->atime +
+      (ntimestep - update->atimestep) * update->dt;
 
-     if (every_time_dump[idump] > 0.0) {
+    if (every_time_dump[idump] > 0.0) {
 
-       // which = SETUP: nexttime = next multiple of every_time_dump
-       // which = WRITE: increment nexttime by every_time_dump
-       // which = RESET_DT: no change to previous nexttime (only timestep has changed)
+      // which = SETUP: nexttime = next multiple of every_time_dump
+      // which = WRITE: increment nexttime by every_time_dump
+      // which = RESET_DT: no change to previous nexttime (only timestep has changed)
 
-       switch (which) {
-       case SETUP:
-         nexttime = static_cast<bigint> (tcurrent/every_time_dump[idump]) *
-           every_time_dump[idump] + every_time_dump[idump];
-         break;
+      switch (which) {
+      case SETUP:
+        nexttime = static_cast<bigint> (tcurrent/every_time_dump[idump]) *
+          every_time_dump[idump] + every_time_dump[idump];
+        break;
 
-       case WRITE:
-         nexttime = next_time_dump[idump] + every_time_dump[idump];
-         break;
+      case WRITE:
+        nexttime = next_time_dump[idump] + every_time_dump[idump];
+        break;
 
-       case RESET_DT:
-         nexttime = next_time_dump[idump];
-         break;
+      case RESET_DT:
+        nexttime = next_time_dump[idump];
+        break;
 
-       default:
-         nexttime = 0;
-         error->all(FLERR,"Unexpected argument to calculate_next_dump");
-       }
+      default:
+        nexttime = 0;
+        error->all(FLERR,"Unexpected argument to calculate_next_dump");
+      }
 
-       nextdump = ntimestep +
-         static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
+      nextdump = ntimestep +
+        static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
 
-       // if delta is too small to reach next timestep, use multiple of delta
+      // if delta is too small to reach next timestep, use multiple of delta
 
-       if (nextdump == ntimestep) {
-         double tnext = update->atime +
-           (ntimestep+1 - update->atimestep) * update->dt;
-         int multiple = static_cast<int>
-           ((tnext - nexttime) / every_time_dump[idump]);
-         nexttime = nexttime + (multiple+1)*every_time_dump[idump];
-         nextdump = ntimestep +
-           static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
-       }
+      if (nextdump == ntimestep) {
+        double tnext = update->atime +
+          (ntimestep+1 - update->atimestep) * update->dt;
+        int multiple = static_cast<int>
+          ((tnext - nexttime) / every_time_dump[idump]);
+        nexttime = nexttime + (multiple+1)*every_time_dump[idump];
+        nextdump = ntimestep +
+          static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
+      }
 
-     } else {
+    } else {
 
-       // do not re-evaulate variable for which = RESET_DT, leave nexttime as-is
-       // unless next_time_dump < 0.0, which means variable never yet evaluated
+      // do not re-evaulate variable for which = RESET_DT, leave nexttime as-is
+      // unless next_time_dump < 0.0, which means variable never yet evaluated
 
-       if (which < RESET_DT || next_time_dump[idump] < 0.0) {
-         nexttime = input->variable->compute_equal(ivar_dump[idump]);
-       } else
-         nexttime = next_time_dump[idump];
+      if (which < RESET_DT || next_time_dump[idump] < 0.0) {
+        nexttime = input->variable->compute_equal(ivar_dump[idump]);
+      } else
+        nexttime = next_time_dump[idump];
 
-       if (nexttime <= tcurrent)
-         error->all(FLERR,"Dump every/time variable returned a bad time");
+      if (nexttime <= tcurrent)
+        error->all(FLERR,"Dump every/time variable returned a bad time");
 
-       nextdump = ntimestep +
-         static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
-       if (nextdump <= ntimestep)
-         error->all(FLERR,"Dump every/time variable too small for next timestep");
-     }
+      nextdump = ntimestep +
+        static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
+      if (nextdump <= ntimestep)
+        error->all(FLERR,"Dump every/time variable too small for next timestep");
+    }
 
-     next_time_dump[idump] = nexttime;
-     next_dump[idump] = nextdump;
-   }
- }
+    next_time_dump[idump] = nexttime;
+    next_dump[idump] = nextdump;
+  }
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -589,112 +589,112 @@ int Output::check_time_dumps(bigint ntimestep)
   return nowflag;
 }
 
- /* ----------------------------------------------------------------------
-    force restart file(s) to be written
-    called from PRD and TAD
- ------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   force restart file(s) to be written
+   called from PRD and TAD
+------------------------------------------------------------------------- */
 
- void Output::write_restart(bigint ntimestep)
- {
-   if (restart_flag_single) {
-     std::string file = restart1;
-     std::size_t found = file.find('*');
-     if (found != std::string::npos)
-       file.replace(found,1,fmt::format("{}",update->ntimestep));
-     restart->write(file);
-   }
+void Output::write_restart(bigint ntimestep)
+{
+  if (restart_flag_single) {
+    std::string file = restart1;
+    std::size_t found = file.find('*');
+    if (found != std::string::npos)
+      file.replace(found,1,fmt::format("{}",update->ntimestep));
+    restart->write(file);
+  }
 
-   if (restart_flag_double) {
-     if (restart_toggle == 0) {
-       restart->write(restart2a);
-       restart_toggle = 1;
-     } else {
-       restart->write(restart2b);
-       restart_toggle = 0;
-     }
-   }
+  if (restart_flag_double) {
+    if (restart_toggle == 0) {
+      restart->write(restart2a);
+      restart_toggle = 1;
+    } else {
+      restart->write(restart2b);
+      restart_toggle = 0;
+    }
+  }
 
-   last_restart = ntimestep;
- }
+  last_restart = ntimestep;
+}
 
- /* ----------------------------------------------------------------------
-    timestep is being changed, called by update->reset_timestep()
-    for dumps, require that no dump is "active"
-      meaning that a snapshot has already been output
-    reset next output values for restart and thermo
-    reset to smallest value >= new timestep
-    if next timestep set by variable evaluation,
-      eval for ntimestep-1, so current ntimestep can be returned if needed
-      no guarantee that variable can be evaluated for ntimestep-1
-      e.g. if it depends on computes, but live with that rare case for now
- ------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   timestep is being changed, called by update->reset_timestep()
+   for dumps, require that no dump is "active"
+   meaning that a snapshot has already been output
+   reset next output values for restart and thermo
+   reset to smallest value >= new timestep
+   if next timestep set by variable evaluation,
+   eval for ntimestep-1, so current ntimestep can be returned if needed
+   no guarantee that variable can be evaluated for ntimestep-1
+   e.g. if it depends on computes, but live with that rare case for now
+------------------------------------------------------------------------- */
 
- void Output::reset_timestep(bigint ntimestep)
- {
-   next_dump_any = MAXBIGINT;
-   for (int idump = 0; idump < ndump; idump++)
-     if ((last_dump[idump] >= 0) && !update->whichflag && !dump[idump]->multifile)
-       error->all(FLERR, "Cannot reset timestep with active dump - must undump first");
+void Output::reset_timestep(bigint ntimestep)
+{
+  next_dump_any = MAXBIGINT;
+  for (int idump = 0; idump < ndump; idump++)
+    if ((last_dump[idump] >= 0) && !update->whichflag && !dump[idump]->multifile)
+      error->all(FLERR, "Cannot reset timestep with active dump - must undump first");
 
-   if (restart_flag_single) {
-     if (restart_every_single) {
-       next_restart_single =
-         (ntimestep/restart_every_single)*restart_every_single;
-       if (next_restart_single < ntimestep)
-         next_restart_single += restart_every_single;
-     } else {
-       modify->clearstep_compute();
-       update->ntimestep--;
-       auto  nextrestart = static_cast<bigint>
-         (input->variable->compute_equal(ivar_restart_single));
-       if (nextrestart < ntimestep)
-         error->all(FLERR,"Restart variable returned a bad timestep");
-       update->ntimestep++;
-       next_restart_single = nextrestart;
-       modify->addstep_compute(next_restart_single);
-     }
-   } else next_restart_single = update->laststep + 1;
+  if (restart_flag_single) {
+    if (restart_every_single) {
+      next_restart_single =
+        (ntimestep/restart_every_single)*restart_every_single;
+      if (next_restart_single < ntimestep)
+        next_restart_single += restart_every_single;
+    } else {
+      modify->clearstep_compute();
+      update->ntimestep--;
+      auto  nextrestart = static_cast<bigint>
+        (input->variable->compute_equal(ivar_restart_single));
+      if (nextrestart < ntimestep)
+        error->all(FLERR,"Restart variable returned a bad timestep");
+      update->ntimestep++;
+      next_restart_single = nextrestart;
+      modify->addstep_compute(next_restart_single);
+    }
+  } else next_restart_single = update->laststep + 1;
 
-   if (restart_flag_double) {
-     if (restart_every_double) {
-       next_restart_double =
-         (ntimestep/restart_every_double)*restart_every_double;
-       if (next_restart_double < ntimestep)
-         next_restart_double += restart_every_double;
-     } else {
-       modify->clearstep_compute();
-       update->ntimestep--;
-       auto  nextrestart = static_cast<bigint>
-         (input->variable->compute_equal(ivar_restart_double));
-       if (nextrestart < ntimestep)
-         error->all(FLERR,"Restart variable returned a bad timestep");
-       update->ntimestep++;
-       next_restart_double = nextrestart;
-       modify->addstep_compute(next_restart_double);
-     }
-   } else next_restart_double = update->laststep + 1;
+  if (restart_flag_double) {
+    if (restart_every_double) {
+      next_restart_double =
+        (ntimestep/restart_every_double)*restart_every_double;
+      if (next_restart_double < ntimestep)
+        next_restart_double += restart_every_double;
+    } else {
+      modify->clearstep_compute();
+      update->ntimestep--;
+      auto  nextrestart = static_cast<bigint>
+        (input->variable->compute_equal(ivar_restart_double));
+      if (nextrestart < ntimestep)
+        error->all(FLERR,"Restart variable returned a bad timestep");
+      update->ntimestep++;
+      next_restart_double = nextrestart;
+      modify->addstep_compute(next_restart_double);
+    }
+  } else next_restart_double = update->laststep + 1;
 
-   next_restart = MIN(next_restart_single,next_restart_double);
+  next_restart = MIN(next_restart_single,next_restart_double);
 
-   if (var_thermo) {
-     modify->clearstep_compute();
-     update->ntimestep--;
-     next_thermo = static_cast<bigint>
-       (input->variable->compute_equal(ivar_thermo));
-     if (next_thermo < ntimestep)
-       error->all(FLERR,"Thermo_modify every variable returned a bad timestep");
-     update->ntimestep++;
-     next_thermo = MIN(next_thermo,update->laststep);
-     modify->addstep_compute(next_thermo);
-   } else if (thermo_every) {
-     next_thermo = (ntimestep/thermo_every)*thermo_every;
-     if (next_thermo < ntimestep) next_thermo += thermo_every;
-     next_thermo = MIN(next_thermo,update->laststep);
-   } else next_thermo = update->laststep;
+  if (var_thermo) {
+    modify->clearstep_compute();
+    update->ntimestep--;
+    next_thermo = static_cast<bigint>
+      (input->variable->compute_equal(ivar_thermo));
+    if (next_thermo < ntimestep)
+      error->all(FLERR,"Thermo_modify every variable returned a bad timestep");
+    update->ntimestep++;
+    next_thermo = MIN(next_thermo,update->laststep);
+    modify->addstep_compute(next_thermo);
+  } else if (thermo_every) {
+    next_thermo = (ntimestep/thermo_every)*thermo_every;
+    if (next_thermo < ntimestep) next_thermo += thermo_every;
+    next_thermo = MIN(next_thermo,update->laststep);
+  } else next_thermo = update->laststep;
 
-   next = MIN(next_dump_any,next_restart);
-   next = MIN(next,next_thermo);
- }
+  next = MIN(next_dump_any,next_restart);
+  next = MIN(next,next_thermo);
+}
 
 /* ----------------------------------------------------------------------
    timestep size is being changed
@@ -728,7 +728,6 @@ void Output::reset_dt()
   next = MIN(next,next_thermo);
 }
 
-
 /* ----------------------------------------------------------------------
    add a Dump to list of Dumps
 ------------------------------------------------------------------------- */
@@ -783,6 +782,7 @@ Dump *Output::add_dump(int narg, char **arg)
   next_dump[idump] = 0;
 
   ndump++;
+  dump_list = std::vector<Dump *>(dump, dump + ndump);
   return dump[idump];
 }
 
@@ -792,16 +792,13 @@ Dump *Output::add_dump(int narg, char **arg)
 
 void Output::modify_dump(int narg, char **arg)
 {
-  if (narg < 1) utils::missing_cmd_args(FLERR, "dump_modify",error);
+  if (narg < 2) utils::missing_cmd_args(FLERR, "dump_modify",error);
 
   // find which dump it is
 
-  int idump;
-  for (idump = 0; idump < ndump; idump++)
-    if (strcmp(arg[0],dump[idump]->id) == 0) break;
-  if (idump == ndump) error->all(FLERR,"Could not find dump_modify ID: {}", arg[0]);
-
-  dump[idump]->modify_params(narg-1,&arg[1]);
+  auto idump = get_dump_by_id(arg[0]);
+  if (!idump) error->all(FLERR,"Could not find dump_modify ID: {}", arg[0]);
+  idump->modify_params(narg-1,&arg[1]);
 }
 
 /* ----------------------------------------------------------------------
@@ -833,21 +830,7 @@ void Output::delete_dump(const std::string &id)
     ivar_dump[i-1] = ivar_dump[i];
   }
   ndump--;
-}
-
-/* ----------------------------------------------------------------------
-   find a dump by ID
-   return index of dump or -1 if not found
-------------------------------------------------------------------------- */
-
-int Output::find_dump(const char *id)
-{
-  if (id == nullptr) return -1;
-  int idump;
-  for (idump = 0; idump < ndump; idump++)
-    if (strcmp(id,dump[idump]->id) == 0) break;
-  if (idump == ndump) return -1;
-  return idump;
+  dump_list = std::vector<Dump *>(dump, dump + ndump);
 }
 
 /* ----------------------------------------------------------------------
@@ -855,13 +838,23 @@ int Output::find_dump(const char *id)
    return pointer to dump
 ------------------------------------------------------------------------- */
 
-Dump *Output::get_dump_by_id(const std::string &id)
+Dump *Output::get_dump_by_id(const std::string &id) const
 {
   if (id.empty()) return nullptr;
   for (int idump = 0; idump < ndump; idump++) if (id == dump[idump]->id) return dump[idump];
   return nullptr;
 }
 
+/* ----------------------------------------------------------------------
+   return list of dumps as vector
+------------------------------------------------------------------------- */
+
+const std::vector<Dump *> &Output::get_dump_list()
+{
+  dump_list = std::vector<Dump *>(dump, dump + ndump);
+  return dump_list;
+}
+
 /* ----------------------------------------------------------------------
    set thermo output frequency from input script
 ------------------------------------------------------------------------- */
diff --git a/src/output.h b/src/output.h
index c35d2728e5..adbfd1b165 100644
--- a/src/output.h
+++ b/src/output.h
@@ -80,12 +80,17 @@ class Output : protected Pointers {
   void reset_timestep(bigint);    // reset output which depends on timestep
   void reset_dt();                // reset output which depends on timestep size
 
-  Dump *add_dump(int, char **);                 // add a Dump to Dump list
-  void modify_dump(int, char **);               // modify a Dump
-  void delete_dump(const std::string &);        // delete a Dump from Dump list
-  int find_dump(const char *);                  // find a Dump ID
-  Dump *get_dump_by_id(const std::string &);    // find a Dump by ID
-  int check_time_dumps(bigint);                 // check if any time dump is output now
+  Dump *add_dump(int, char **);                       // add a Dump to Dump list
+  void modify_dump(int, char **);                     // modify a Dump
+  void delete_dump(const std::string &);              // delete a Dump from Dump list
+  Dump *get_dump_by_id(const std::string &) const;    // find a Dump by ID
+  Dump *get_dump_by_index(int idx) const              // find a Dump by index in Dump list
+  {
+    return ((idx >= 0) && (idx < ndump)) ? dump[idx] : nullptr;
+  }
+
+  const std::vector<Dump *> &get_dump_list();    // get vector with all dumps
+  int check_time_dumps(bigint);                  // check if any time dump is output now
 
   void set_thermo(int, char **);        // set thermo output freqquency
   void create_thermo(int, char **);     // create a thermo style
@@ -94,6 +99,7 @@ class Output : protected Pointers {
   void memory_usage();    // print out memory usage
 
  private:
+  std::vector<Dump *> dump_list;
   void calculate_next_dump(int, int, bigint);
 };
 
diff --git a/src/pair.cpp b/src/pair.cpp
index f7186e5aaf..e913ce09d9 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -160,57 +160,57 @@ Pair::~Pair()
 
 void Pair::modify_params(int narg, char **arg)
 {
-  if (narg == 0) error->all(FLERR,"Illegal pair_modify command");
+  if (narg == 0) utils::missing_cmd_args(FLERR, "pair_modify", error);
 
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"mix") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify mix", error);
       if (strcmp(arg[iarg+1],"geometric") == 0) mix_flag = GEOMETRIC;
       else if (strcmp(arg[iarg+1],"arithmetic") == 0) mix_flag = ARITHMETIC;
       else if (strcmp(arg[iarg+1],"sixthpower") == 0) mix_flag = SIXTHPOWER;
-      else error->all(FLERR,"Illegal pair_modify command");
+      else error->all(FLERR,"Unknown pair_modify mix argument: {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"shift") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify shift", error);
       offset_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"table") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify table", error);
       ncoultablebits = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (ncoultablebits > (int)sizeof(float)*CHAR_BIT)
         error->all(FLERR,"Too many total bits for bitmapped lookup table");
       iarg += 2;
     } else if (strcmp(arg[iarg],"table/disp") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify table/disp", error);
       ndisptablebits = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (ndisptablebits > (int)sizeof(float)*CHAR_BIT)
         error->all(FLERR,"Too many total bits for bitmapped lookup table");
       iarg += 2;
     } else if (strcmp(arg[iarg],"tabinner") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify tabinner", error);
       tabinner = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"tabinner/disp") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify tabinner/disp", error);
       tabinner_disp = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"tail") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify tail", error);
       tail_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"compute") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify compute", error);
       compute_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } 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");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify neigh/trim", error);
       trim_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
-    } else error->all(FLERR,"Illegal pair_modify command");
+    } else error->all(FLERR,"Unknown pair_modify keyword: {}", arg[iarg]);
   }
 }
 
@@ -291,9 +291,14 @@ void Pair::init()
 
   if (!manybody_flag && (comm->me == 0)) {
     const int num_mixed_pairs = atom->ntypes * (atom->ntypes - 1) / 2;
-    utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {} mixing rule\n",
-                   mixed_count, num_mixed_pairs, mixing_rule_names[mix_flag]);
-  }   
+    // CLASS2 always applies sixthpower mixing to epsilon/sigma
+    if (utils::strmatch(force->pair_style,"^lj/class2"))
+      utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {}/{} mixing rule\n",
+                     mixed_count, num_mixed_pairs, "sixthpower", mixing_rule_names[mix_flag]);
+    else
+      utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {} mixing rule\n",
+                     mixed_count, num_mixed_pairs, mixing_rule_names[mix_flag]);
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -818,15 +823,14 @@ void Pair::map_element2type(int narg, char **arg, bool update_setflag)
 
   if (narg != ntypes)
     error->all(FLERR,"Incorrect args for pair coefficients");
-  
+ 
   if (elements) {
     for (i = 0; i < nelements; i++) delete[] elements[i];
     delete[] elements;
   }
   elements = new char*[ntypes];
-  for (i = 0; i < ntypes; i++) elements[i] = nullptr;
-    
-  
+  for (i = 0; i < ntypes; i++) elements[i] = nullptr; 
+ 
   nelements = 0;
   map[0] = -1;
   for (i = 1; i <= narg; i++) {
@@ -843,7 +847,7 @@ void Pair::map_element2type(int narg, char **arg, bool update_setflag)
       nelements++;
     }
   }
-  
+ 
   // if requested, clear setflag[i][j] and set it for type pairs
   // where both are mapped to elements in map.
   
diff --git a/src/pair.h b/src/pair.h
index 048abb6bb9..2a68aea5fa 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -82,7 +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 trim_flag;    // pair_modify flag for trimming neigh list
 
   int evflag;    // energy,virial settings
   int eflag_either, eflag_global, eflag_atom;
@@ -123,7 +123,7 @@ class Pair : protected Pointers {
 
   ExecutionSpace execution_space;
   unsigned int datamask_read, datamask_modify;
-  int kokkosable;    // 1 if Kokkos pair
+  int kokkosable;             // 1 if Kokkos pair
   int reverse_comm_device;    // 1 if reverse comm on Device
 
   Pair(class LAMMPS *);
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 07111394b4..7f16da1d93 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -116,7 +116,7 @@ void PairHybrid::compute(int eflag, int vflag)
   Respa *respa = nullptr;
   respaflag = 0;
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    respa = dynamic_cast<Respa *>( update->integrate);
+    respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->nhybrid_styles > 0) respaflag = 1;
   }
 
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 8c7782bc4f..37b79e5917 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -25,6 +25,7 @@ PairStyle(hybrid,PairHybrid);
 namespace LAMMPS_NS {
 
 class PairHybrid : public Pair {
+  friend class AtomVecDielectric;
   friend class ComputeSpin;
   friend class FixGPU;
   friend class FixIntel;
@@ -69,11 +70,11 @@ class PairHybrid : public Pair {
   double radii2cut(double, double) override;
 
  protected:
-  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 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 a059deb3fb..5c20bff5e2 100644
--- a/src/pair_hybrid_scaled.cpp
+++ b/src/pair_hybrid_scaled.cpp
@@ -277,7 +277,7 @@ void PairHybridScaled::settings(int narg, char **arg)
 
   styles = new Pair *[narg];
   cutmax_style = new double[narg];
-  memset(cutmax_style, 0.0, narg*sizeof(double));
+  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 1ec8210e5e..63d291a5dc 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -17,6 +16,7 @@
 #include "angle.h"
 #include "atom.h"
 #include "atom_vec.h"
+#include "atom_vec_body.h"
 #include "atom_vec_ellipsoid.h"
 #include "atom_vec_line.h"
 #include "atom_vec_tri.h"
@@ -30,6 +30,7 @@
 #include "group.h"
 #include "improper.h"
 #include "irregular.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "molecule.h"
@@ -47,11 +48,12 @@ using namespace LAMMPS_NS;
 static constexpr int MAXLINE = 256;
 static constexpr double LB_FACTOR = 1.1;
 static constexpr int CHUNK = 1024;
-static constexpr int DELTA = 4;    // must be 2 or larger
-static constexpr int MAXBODY = 32; // max # of lines in one body
+static constexpr int DELTA = 4;       // must be 2 or larger
+static constexpr int MAXBODY = 32;    // max # of lines in one body
 
 // customize for new sections
 
+// clang-format off
 static std::unordered_set<std::string> section_keywords = {
   "Atoms", "Velocities", "Ellipsoids", "Lines", "Triangles", "Bodies",
   "Bonds", "Angles", "Dihedrals", "Impropers",
@@ -59,7 +61,9 @@ static std::unordered_set<std::string> section_keywords = {
   "Dihedral Coeffs", "Improper Coeffs",
   "BondBond Coeffs", "BondAngle Coeffs", "MiddleBondTorsion Coeffs",
   "EndBondTorsion Coeffs", "AngleTorsion Coeffs",
-  "AngleAngleTorsion Coeffs", "BondBond13 Coeffs", "AngleAngle Coeffs"
+  "AngleAngleTorsion Coeffs", "BondBond13 Coeffs", "AngleAngle Coeffs",
+  "Atom Type Labels", "Bond Type Labels", "Angle Type Labels",
+  "Dihedral Type Labels", "Improper Type Labels"
 };
 
 // function to check whether a string is a known data section name
@@ -70,68 +74,68 @@ bool ReadData::is_data_section(const std::string &keyword)
   return section_keywords.count(keyword) > 0;
 }
 
-
-// clang-format off
-enum{NONE,APPEND,VALUE,MERGE};
+enum{NONE, APPEND, VALUE, MERGE};
 
 // pair style suffixes to ignore
 // when matching Pair Coeffs comment to currently-defined pair style
 
-static const char *suffixes[] = {"/cuda","/gpu","/opt","/omp","/kk",
-                                 "/coul/cut","/coul/long","/coul/msm",
-                                 "/coul/dsf","/coul/debye","/coul/charmm",
-                                 nullptr};
+static const char *suffixes[] = {"/cuda", "/gpu", "/opt", "/omp", "/kk", "/coul/cut", "/coul/long",
+                                 "/coul/msm", "/coul/dsf", "/coul/debye", "/coul/charmm", nullptr};
 
+static const char *labeltypes[] = {"Atom", "Bond", "Angle", "Dihedral", "Improper" };
+
+// clang-format on
 /* ---------------------------------------------------------------------- */
-
-ReadData::ReadData(LAMMPS *lmp) : Command(lmp)
+ReadData::ReadData(LAMMPS *_lmp) : Command(_lmp), fp(nullptr), coeffarg(nullptr), lmap(nullptr)
 {
-  MPI_Comm_rank(world,&me);
+  MPI_Comm_rank(world, &me);
   line = new char[MAXLINE];
   keyword = new char[MAXLINE];
   style = new char[MAXLINE];
-  buffer = new char[CHUNK*MAXLINE];
+  buffer = new char[CHUNK * MAXLINE];
   ncoeffarg = maxcoeffarg = 0;
-  coeffarg = nullptr;
-  fp = nullptr;
 
   // customize for new sections
   // pointers to atom styles that store bonus info
 
   nellipsoids = 0;
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   nlines = 0;
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
   ntris = 0;
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   nbodies = 0;
-  avec_body = (AtomVecBody *) atom->style_match("body");
+  avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 }
 
 /* ---------------------------------------------------------------------- */
 
 ReadData::~ReadData()
 {
-  delete [] line;
-  delete [] keyword;
-  delete [] style;
-  delete [] buffer;
+  delete[] line;
+  delete[] keyword;
+  delete[] style;
+  delete[] buffer;
   memory->sfree(coeffarg);
 
   for (int i = 0; i < nfix; i++) {
-    delete [] fix_header[i];
-    delete [] fix_section[i];
+    delete[] fix_header[i];
+    delete[] fix_section[i];
   }
-  memory->destroy(fix_index);
+  memory->sfree(fix_index);
   memory->sfree(fix_header);
   memory->sfree(fix_section);
+
+  delete lmap;
 }
 
+// clang format off
+
 /* ---------------------------------------------------------------------- */
 
 void ReadData::command(int narg, char **arg)
 {
-  if (narg < 1) error->all(FLERR,"Illegal read_data command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "read_data", error);
 
   MPI_Barrier(world);
   double time1 = platform::walltime();
@@ -141,11 +145,12 @@ void ReadData::command(int narg, char **arg)
   addflag = NONE;
   coeffflag = 1;
   id_offset = mol_offset = 0;
-  offsetflag = shiftflag = 0;
+  offsetflag = shiftflag = settypeflag = 0;
+  tlabelflag = blabelflag = alabelflag = dlabelflag = ilabelflag = 0;
   toffset = boffset = aoffset = doffset = ioffset = 0;
   shift[0] = shift[1] = shift[2] = 0.0;
-  extra_atom_types = extra_bond_types = extra_angle_types =
-    extra_dihedral_types = extra_improper_types = 0;
+  extra_atom_types = extra_bond_types = extra_angle_types = extra_dihedral_types =
+      extra_improper_types = 0;
 
   groupbit = 0;
 
@@ -156,179 +161,209 @@ void ReadData::command(int narg, char **arg)
 
   int iarg = 1;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"add") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      if (strcmp(arg[iarg+1],"append") == 0) addflag = APPEND;
-      else if (strcmp(arg[iarg+1],"merge") == 0) addflag = MERGE;
+    if (strcmp(arg[iarg], "add") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data add", error);
+      if (strcmp(arg[iarg + 1], "append") == 0)
+        addflag = APPEND;
+      else if (strcmp(arg[iarg + 1], "merge") == 0)
+        addflag = MERGE;
       else {
-        if (atom->molecule_flag && (iarg+3 > narg))
-          error->all(FLERR,"Illegal read_data command");
+        if (atom->molecule_flag && (iarg + 3 > narg))
+          utils::missing_cmd_args(FLERR, "read_data add", error);
         addflag = VALUE;
-        bigint offset = utils::bnumeric(FLERR,arg[iarg+1],false,lmp);
+        bigint offset = utils::bnumeric(FLERR, arg[iarg + 1], false, lmp);
         if (offset > MAXTAGINT)
-          error->all(FLERR,"Read data add atomID offset is too big");
+          error->all(FLERR, "Read data add atomID offset {} is too big", offset);
         id_offset = offset;
 
         if (atom->molecule_flag) {
-          offset = utils::bnumeric(FLERR,arg[iarg+2],false,lmp);
+          offset = utils::bnumeric(FLERR, arg[iarg + 2], false, lmp);
           if (offset > MAXTAGINT)
-            error->all(FLERR,"Read data add molID offset is too big");
+            error->all(FLERR, "Read data add molID offset {} is too big", offset);
           mol_offset = offset;
           iarg++;
         }
       }
       iarg += 2;
-    } else if (strcmp(arg[iarg],"offset") == 0) {
-      if (iarg+6 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "offset") == 0) {
+      if (iarg + 6 > narg) utils::missing_cmd_args(FLERR, "read_data offset", error);
       offsetflag = 1;
-      toffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      boffset = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
-      aoffset = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
-      doffset = utils::inumeric(FLERR,arg[iarg+4],false,lmp);
-      ioffset = utils::inumeric(FLERR,arg[iarg+5],false,lmp);
-      if (toffset < 0 || boffset < 0 || aoffset < 0 ||
-          doffset < 0 || ioffset < 0)
-        error->all(FLERR,"Illegal read_data command");
+      toffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      boffset = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
+      aoffset = utils::inumeric(FLERR, arg[iarg + 3], false, lmp);
+      doffset = utils::inumeric(FLERR, arg[iarg + 4], false, lmp);
+      ioffset = utils::inumeric(FLERR, arg[iarg + 5], false, lmp);
+      if (toffset < 0 || boffset < 0 || aoffset < 0 || doffset < 0 || ioffset < 0)
+        error->all(FLERR, "Illegal read_data offset value(s)");
       iarg += 6;
-    } else if (strcmp(arg[iarg],"shift") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "shift") == 0) {
+      if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "read_data shift", error);
       shiftflag = 1;
-      shift[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      shift[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      shift[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
+      shift[0] = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
+      shift[1] = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
+      shift[2] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
       if (domain->dimension == 2 && shift[2] != 0.0)
-        error->all(FLERR,"Non-zero read_data shift z value for 2d simulation");
+        error->all(FLERR, "Non-zero read_data shift z value for 2d simulation not allowed");
       iarg += 4;
-    } else if (strcmp(arg[iarg],"nocoeff") == 0) {
+    } else if (strcmp(arg[iarg], "nocoeff") == 0) {
       coeffflag = 0;
-      iarg ++;
-    } else if (strcmp(arg[iarg],"extra/atom/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      extra_atom_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (extra_atom_types < 0) error->all(FLERR,"Illegal read_data command");
+      iarg++;
+    } else if (strcmp(arg[iarg], "extra/atom/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/atom/types", error);
+      extra_atom_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (extra_atom_types < 0)
+        error->all(FLERR, "Illegal read_data extra/atom/types value {}", extra_atom_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/bond/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/bond/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/bond/types", error);
       if (!atom->avec->bonds_allow)
-        error->all(FLERR,"No bonds allowed with this atom style");
-      extra_bond_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (extra_bond_types < 0) error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
+      extra_bond_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (extra_bond_types < 0)
+        error->all(FLERR, "Illegal read_data extra/bond/types value {}", extra_bond_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/angle/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/angle/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/angle/types", error);
       if (!atom->avec->angles_allow)
-        error->all(FLERR,"No angles allowed with this atom style");
-      extra_angle_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (extra_angle_types < 0) error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
+      extra_angle_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (extra_angle_types < 0)
+        error->all(FLERR, "Illegal read_data extra/angle/types value {}", extra_angle_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/dihedral/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/dihedral/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/dihedral/types", error);
       if (!atom->avec->dihedrals_allow)
-        error->all(FLERR,"No dihedrals allowed with this atom style");
-      extra_dihedral_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
+      extra_dihedral_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (extra_dihedral_types < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/dihedral/types value {}", extra_dihedral_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/improper/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/improper/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/improper/types", error);
       if (!atom->avec->impropers_allow)
-        error->all(FLERR,"No impropers allowed with this atom style");
-      extra_improper_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
+      extra_improper_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (extra_improper_types < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/improper/types value {}", extra_improper_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/bond/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/bond/per/atom") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/bond/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No bonds allowed with this atom style");
-      atom->extra_bond_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
+      atom->extra_bond_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_bond_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/bond/per/atom value {}",
+                   atom->extra_bond_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/angle/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/angle/per/atom") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/angle/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No angles allowed with this atom style");
-      atom->extra_angle_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
+      atom->extra_angle_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_angle_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/angle/per/atom value {}",
+                   atom->extra_angle_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/dihedral/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/dihedral/per/atom") == 0) {
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "read_data extra/dihedral/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No dihedrals allowed with this atom style");
-      atom->extra_dihedral_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
+      atom->extra_dihedral_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_dihedral_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/dihedral/per/atom value {}",
+                   atom->extra_dihedral_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/improper/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/improper/per/atom") == 0) {
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "read_data extra/improper/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No impropers allowed with this atom style");
-      atom->extra_improper_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
+      atom->extra_improper_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_improper_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/improper/per/atom value {}",
+                   atom->extra_improper_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/special/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/special/per/atom") == 0) {
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "read_data extra/special/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No bonded interactions allowed with this atom style");
-      force->special_extra = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No bonded interactions allowed with atom style {}", atom->get_style());
+      force->special_extra = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (force->special_extra < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/special/per/atom value {}",
+                   force->special_extra);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"group") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      int igroup = group->find_or_create(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "group") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data group", error);
+      int igroup = group->find_or_create(arg[iarg + 1]);
       groupbit = group->bitmask[igroup];
       iarg += 2;
-    } else if (strcmp(arg[iarg],"fix") == 0) {
-      if (iarg+4 > narg)
-        error->all(FLERR,"Illegal read_data command");
-      memory->grow(fix_index,nfix+1,"read_data:fix_index");
-      fix_header = (char **) memory->srealloc(fix_header,(nfix+1)*sizeof(char *),
+    } else if (strcmp(arg[iarg], "fix") == 0) {
+      if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "read_data fix", error);
+      fix_index =
+          (Fix **) memory->srealloc(fix_index, (nfix + 1) * sizeof(Fix *), "read_data:fix_index");
+      fix_header = (char **) memory->srealloc(fix_header, (nfix + 1) * sizeof(char *),
                                               "read_data:fix_header");
-      fix_section = (char **) memory->srealloc(fix_section,(nfix+1)*sizeof(char *),
+      fix_section = (char **) memory->srealloc(fix_section, (nfix + 1) * sizeof(char *),
                                                "read_data:fix_section");
-      if (is_data_section(arg[iarg+3]))
-        error->all(FLERR,"Custom data section name {} for fix {} collides with existing "
-                   "data section",arg[iarg+3],arg[iarg+1]);
-      fix_index[nfix] = modify->find_fix(arg[iarg+1]);
-      if (fix_index[nfix] < 0) error->all(FLERR,"Fix ID for read_data does not exist");
-      if (strcmp(arg[iarg+2],"NULL") == 0) fix_header[nfix] = nullptr;
-      else fix_header[nfix] = utils::strdup(arg[iarg+2]);
-      if (strcmp(arg[iarg+3],"NULL") == 0) fix_section[nfix] = utils::strdup(arg[iarg+1]);
-      else fix_section[nfix] = utils::strdup(arg[iarg+3]);
+      if (is_data_section(arg[iarg + 3]))
+        error->all(FLERR,
+                   "Custom data section name {} for fix {} collides with existing data section",
+                   arg[iarg + 3], arg[iarg + 1]);
+      fix_index[nfix] = modify->get_fix_by_id(arg[iarg + 1]);
+      if (!fix_index[nfix])
+        error->all(FLERR, "Fix ID {} for read_data does not exist", arg[iarg + 1]);
+      if (strcmp(arg[iarg + 2], "NULL") == 0)
+        fix_header[nfix] = nullptr;
+      else
+        fix_header[nfix] = utils::strdup(arg[iarg + 2]);
+      if (strcmp(arg[iarg + 3], "NULL") == 0)
+        fix_section[nfix] = utils::strdup(arg[iarg + 1]);
+      else
+        fix_section[nfix] = utils::strdup(arg[iarg + 3]);
       nfix++;
       iarg += 4;
 
-    } else error->all(FLERR,"Illegal read_data command");
+    } else
+      error->all(FLERR, "Unknown read_data keyword {}", arg[iarg]);
   }
 
   // error checks
 
   if ((domain->dimension == 2) && (domain->zperiodic == 0))
-    error->all(FLERR,"Cannot run 2d simulation with nonperiodic Z dimension");
-  if ((domain->nonperiodic == 2) && utils::strmatch(force->kspace_style,"^msm"))
-    error->all(FLERR,"Reading a data file with shrinkwrap boundaries is "
-                    "not compatible with a MSM KSpace style");
+    error->all(FLERR, "Cannot run 2d simulation with nonperiodic Z dimension");
+  if ((domain->nonperiodic == 2) && utils::strmatch(force->kspace_style, "^msm"))
+    error->all(FLERR,
+               "Reading a data file with shrinkwrap boundaries is "
+               "not compatible with a MSM KSpace style");
   if (domain->box_exist && !addflag)
-    error->all(FLERR,"Cannot read_data without add keyword after simulation box is defined");
+    error->all(FLERR, "Cannot use read_data without add keyword after simulation box is defined");
   if (!domain->box_exist && addflag)
-    error->all(FLERR,"Cannot use read_data add before simulation box is defined");
-  if (offsetflag && addflag == NONE)
-    error->all(FLERR,"Cannot use read_data offset without add flag");
+    error->all(FLERR, "Cannot use read_data add before simulation box is defined");
+  if (offsetflag) {
+    if (addflag == NONE) {
+      error->all(FLERR, "Cannot use read_data offset without add keyword");
+    } else {
+      if (atom->labelmapflag) {
+        if (comm->me == 0)
+          error->warning(FLERR,
+                         "Using read_data offset with a labelmap. Offsets will be only "
+                         "applied to numeric types and not to type labels");
+      }
+    }
+  }
   if (shiftflag && addflag == NONE)
-    error->all(FLERR,"Cannot use read_data shift without add flag");
+    error->all(FLERR, "Cannot use read_data shift without add keyword");
   if (addflag != NONE &&
-      (extra_atom_types || extra_bond_types || extra_angle_types ||
-       extra_dihedral_types || extra_improper_types))
-    error->all(FLERR,"Cannot use read_data extra with add flag");
+      (extra_atom_types || extra_bond_types || extra_angle_types || extra_dihedral_types ||
+       extra_improper_types))
+    error->all(FLERR, "Cannot use any read_data extra/*/types keyword with add keyword");
 
   // check if data file is available and readable
 
   if (!platform::file_is_readable(arg[0]))
-    error->all(FLERR,fmt::format("Cannot open file {}: {}", arg[0], utils::getsyserror()));
+    error->all(FLERR, fmt::format("Cannot open file {}: {}", arg[0], utils::getsyserror()));
 
   // reset so we can warn about reset image flags exactly once per data file
 
@@ -348,11 +383,11 @@ void ReadData::command(int narg, char **arg)
     tagint *molecule = atom->molecule;
     int nlocal = atom->nlocal;
     tagint maxid = 0, maxmol = 0;
-    for (int i = 0; i < nlocal; i++) maxid = MAX(maxid,tag[i]);
+    for (int i = 0; i < nlocal; i++) maxid = MAX(maxid, tag[i]);
     if (atom->molecule_flag)
-      for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol,molecule[i]);
-    MPI_Allreduce(&maxid,&id_offset,1,MPI_LMP_TAGINT,MPI_MAX,world);
-    MPI_Allreduce(&maxmol,&mol_offset,1,MPI_LMP_TAGINT,MPI_MAX,world);
+      for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol, molecule[i]);
+    MPI_Allreduce(&maxid, &id_offset, 1, MPI_LMP_TAGINT, MPI_MAX, world);
+    MPI_Allreduce(&maxmol, &mol_offset, 1, MPI_LMP_TAGINT, MPI_MAX, world);
   }
 
   // set up pointer to hold original styles while we replace them with "zero"
@@ -379,37 +414,37 @@ void ReadData::command(int narg, char **arg)
     saved_pair_style = force->pair_style;
     force->pair = nullptr;
     force->pair_style = nullptr;
-    force->create_pair("zero",0);
-    if (force->pair) force->pair->settings(2,coeffs);
+    force->create_pair("zero", 0);
+    if (force->pair) force->pair->settings(2, coeffs);
 
     coeffs[0] = coeffs[1];
     saved_bond = force->bond;
     saved_bond_style = force->bond_style;
     force->bond = nullptr;
     force->bond_style = nullptr;
-    force->create_bond("zero",0);
-    if (force->bond) force->bond->settings(1,coeffs);
+    force->create_bond("zero", 0);
+    if (force->bond) force->bond->settings(1, coeffs);
 
     saved_angle = force->angle;
     saved_angle_style = force->angle_style;
     force->angle = nullptr;
     force->angle_style = nullptr;
-    force->create_angle("zero",0);
-    if (force->angle) force->angle->settings(1,coeffs);
+    force->create_angle("zero", 0);
+    if (force->angle) force->angle->settings(1, coeffs);
 
     saved_dihedral = force->dihedral;
     saved_dihedral_style = force->dihedral_style;
     force->dihedral = nullptr;
     force->dihedral_style = nullptr;
-    force->create_dihedral("zero",0);
-    if (force->dihedral) force->dihedral->settings(1,coeffs);
+    force->create_dihedral("zero", 0);
+    if (force->dihedral) force->dihedral->settings(1, coeffs);
 
     saved_improper = force->improper;
     saved_improper_style = force->improper_style;
     force->improper = nullptr;
     force->improper_style = nullptr;
-    force->create_improper("zero",0);
-    if (force->improper) force->improper->settings(1,coeffs);
+    force->create_improper("zero", 0);
+    if (force->improper) force->improper->settings(1, coeffs);
 
     saved_kspace = force->kspace;
     saved_kspace_style = force->kspace_style;
@@ -425,9 +460,9 @@ void ReadData::command(int narg, char **arg)
 
   // flags for this data file
 
-  int atomflag,topoflag;
-  int bondflag,angleflag,dihedralflag,improperflag;
-  int ellipsoidflag,lineflag,triflag,bodyflag;
+  int atomflag, topoflag;
+  int bondflag, angleflag, dihedralflag, improperflag;
+  int ellipsoidflag, lineflag, triflag, bodyflag;
 
   atomflag = topoflag = 0;
   bondflag = angleflag = dihedralflag = improperflag = 0;
@@ -453,9 +488,10 @@ void ReadData::command(int narg, char **arg)
     // open file on proc 0
 
     if (me == 0) {
-      if (firstpass) utils::logmesg(lmp,"Reading data file ...\n");
+      if (firstpass) utils::logmesg(lmp, "Reading data file ...\n");
       open(arg[0]);
-    } else fp = nullptr;
+    } else
+      fp = nullptr;
 
     // read header info
 
@@ -474,8 +510,10 @@ void ReadData::command(int narg, char **arg)
       atom->improper_per_atom = atom->extra_improper_per_atom;
 
       int n;
-      if (comm->nprocs == 1) n = static_cast<int> (atom->natoms);
-      else n = static_cast<int> (LB_FACTOR * atom->natoms / comm->nprocs);
+      if (comm->nprocs == 1)
+        n = static_cast<int>(atom->natoms);
+      else
+        n = static_cast<int>(LB_FACTOR * atom->natoms / comm->nprocs);
 
       atom->allocate_type_arrays();
       atom->deallocate_topology();
@@ -484,16 +522,21 @@ void ReadData::command(int narg, char **arg)
 
       bigint nbig = n;
       nbig = atom->avec->roundup(nbig);
-      n = static_cast<int> (nbig);
+      n = static_cast<int>(nbig);
       atom->avec->grow(n);
 
-      domain->boxlo[0] = boxlo[0]; domain->boxhi[0] = boxhi[0];
-      domain->boxlo[1] = boxlo[1]; domain->boxhi[1] = boxhi[1];
-      domain->boxlo[2] = boxlo[2]; domain->boxhi[2] = boxhi[2];
+      domain->boxlo[0] = boxlo[0];
+      domain->boxhi[0] = boxhi[0];
+      domain->boxlo[1] = boxlo[1];
+      domain->boxhi[1] = boxhi[1];
+      domain->boxlo[2] = boxlo[2];
+      domain->boxhi[2] = boxhi[2];
 
       if (triclinic) {
         domain->triclinic = 1;
-        domain->xy = xy; domain->xz = xz; domain->yz = yz;
+        domain->xy = xy;
+        domain->xz = xz;
+        domain->yz = yz;
       }
 
       domain->print_box("  ");
@@ -507,12 +550,12 @@ void ReadData::command(int narg, char **arg)
     // only done if firstpass and not first data file
 
     if (firstpass && addflag != NONE) {
-      domain->boxlo[0] = MIN(domain->boxlo[0],boxlo[0]+shift[0]);
-      domain->boxhi[0] = MAX(domain->boxhi[0],boxhi[0]+shift[0]);
-      domain->boxlo[1] = MIN(domain->boxlo[1],boxlo[1]+shift[1]);
-      domain->boxhi[1] = MAX(domain->boxhi[1],boxhi[1]+shift[1]);
-      domain->boxlo[2] = MIN(domain->boxlo[2],boxlo[2]+shift[2]);
-      domain->boxhi[2] = MAX(domain->boxhi[2],boxhi[2]+shift[2]);
+      domain->boxlo[0] = MIN(domain->boxlo[0], boxlo[0] + shift[0]);
+      domain->boxhi[0] = MAX(domain->boxhi[0], boxhi[0] + shift[0]);
+      domain->boxlo[1] = MIN(domain->boxlo[1], boxlo[1] + shift[1]);
+      domain->boxhi[1] = MAX(domain->boxhi[1], boxhi[1] + shift[1]);
+      domain->boxlo[2] = MIN(domain->boxlo[2], boxlo[2] + shift[2]);
+      domain->boxhi[2] = MAX(domain->boxhi[2], boxhi[2] + shift[2]);
 
       // NOTE: not sure what to do about tilt value in subsequent data files
       //if (triclinic) {
@@ -526,245 +569,338 @@ void ReadData::command(int narg, char **arg)
       domain->set_local_box();
     }
 
+    // allocate space for type label map
+
+    if (firstpass) {
+      delete lmap;
+      lmap = new LabelMap(lmp, ntypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes);
+    }
+
     // customize for new sections
     // read rest of file in free format
 
     while (strlen(keyword)) {
 
-      if (strcmp(keyword,"Atoms") == 0) {
+      if (strcmp(keyword, "Atoms") == 0) {
         atomflag = 1;
         if (firstpass) {
-          if (me == 0 && !style_match(style,atom->atom_style))
-            error->warning(FLERR,"Atom style in data file differs "
-                           "from currently defined atom style");
+          if (me == 0 && !style_match(style, atom->atom_style))
+            error->warning(FLERR,
+                           "Atom style in data file differs from currently defined atom style");
           atoms();
-        } else skip_lines(natoms);
+        } else
+          skip_lines(natoms);
 
-      } else if (strcmp(keyword,"Velocities") == 0) {
-        if (atomflag == 0)
-          error->all(FLERR,"Must read Atoms before Velocities");
-        if (firstpass) velocities();
-        else skip_lines(natoms);
+      } else if (strcmp(keyword, "Velocities") == 0) {
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Velocities");
+        if (firstpass)
+          velocities();
+        else
+          skip_lines(natoms);
 
-      } else if (strcmp(keyword,"Bonds") == 0) {
+      } else if (strcmp(keyword, "Bonds") == 0) {
         topoflag = bondflag = 1;
-        if (nbonds == 0) error->all(FLERR,"Invalid data file section: Bonds");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Bonds");
+        if (nbonds == 0) error->all(FLERR, "Invalid data file section: Bonds");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Bonds");
         bonds(firstpass);
 
-      } else if (strcmp(keyword,"Angles") == 0) {
+      } else if (strcmp(keyword, "Angles") == 0) {
         topoflag = angleflag = 1;
-        if (nangles == 0) error->all(FLERR,"Invalid data file section: Angles");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Angles");
+        if (nangles == 0) error->all(FLERR, "Invalid data file section: Angles");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Angles");
         angles(firstpass);
 
-      } else if (strcmp(keyword,"Dihedrals") == 0) {
+      } else if (strcmp(keyword, "Dihedrals") == 0) {
         topoflag = dihedralflag = 1;
-        if (ndihedrals == 0) error->all(FLERR,"Invalid data file section: Dihedrals");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Dihedrals");
+        if (ndihedrals == 0) error->all(FLERR, "Invalid data file section: Dihedrals");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Dihedrals");
         dihedrals(firstpass);
 
-      } else if (strcmp(keyword,"Impropers") == 0) {
+      } else if (strcmp(keyword, "Impropers") == 0) {
         topoflag = improperflag = 1;
-        if (nimpropers == 0) error->all(FLERR,"Invalid data file section: Impropers");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Impropers");
+        if (nimpropers == 0) error->all(FLERR, "Invalid data file section: Impropers");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Impropers");
         impropers(firstpass);
 
-      } else if (strcmp(keyword,"Ellipsoids") == 0) {
+      } else if (strcmp(keyword, "Ellipsoids") == 0) {
         ellipsoidflag = 1;
-        if (!avec_ellipsoid) error->all(FLERR,"Invalid data file section: Ellipsoids");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Ellipsoids");
+        if (!avec_ellipsoid) error->all(FLERR, "Invalid data file section: Ellipsoids");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Ellipsoids");
         if (firstpass)
-          bonus(nellipsoids,(AtomVec *) avec_ellipsoid,"ellipsoids");
-        else skip_lines(nellipsoids);
+          bonus(nellipsoids, (AtomVec *) avec_ellipsoid, "ellipsoids");
+        else
+          skip_lines(nellipsoids);
 
-      } else if (strcmp(keyword,"Lines") == 0) {
+      } else if (strcmp(keyword, "Lines") == 0) {
         lineflag = 1;
-        if (!avec_line) error->all(FLERR,"Invalid data file section: Lines");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Lines");
-        if (firstpass) bonus(nlines,(AtomVec *) avec_line,"lines");
-        else skip_lines(nlines);
+        if (!avec_line) error->all(FLERR, "Invalid data file section: Lines");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Lines");
+        if (firstpass)
+          bonus(nlines, (AtomVec *) avec_line, "lines");
+        else
+          skip_lines(nlines);
 
-      } else if (strcmp(keyword,"Triangles") == 0) {
+      } else if (strcmp(keyword, "Triangles") == 0) {
         triflag = 1;
-        if (!avec_tri) error->all(FLERR,"Invalid data file section: Triangles");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Triangles");
-        if (firstpass) bonus(ntris,(AtomVec *) avec_tri,"triangles");
-        else skip_lines(ntris);
+        if (!avec_tri) error->all(FLERR, "Invalid data file section: Triangles");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Triangles");
+        if (firstpass)
+          bonus(ntris, (AtomVec *) avec_tri, "triangles");
+        else
+          skip_lines(ntris);
 
-      } else if (strcmp(keyword,"Bodies") == 0) {
+      } else if (strcmp(keyword, "Bodies") == 0) {
         bodyflag = 1;
-        if (!avec_body)
-          error->all(FLERR,"Invalid data file section: Bodies");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Bodies");
-        bodies(firstpass,(AtomVec *) avec_body);
+        if (!avec_body) error->all(FLERR, "Invalid data file section: Bodies");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Bodies");
+        bodies(firstpass, (AtomVec *) avec_body);
 
-      } else if (strcmp(keyword,"Masses") == 0) {
-        if (firstpass) mass();
-        else skip_lines(ntypes);
-      } else if (strcmp(keyword,"Pair Coeffs") == 0) {
-        if (force->pair == nullptr)
-          error->all(FLERR,"Must define pair_style before Pair Coeffs");
+      } else if (strcmp(keyword, "Masses") == 0) {
+        if (firstpass)
+          mass();
+        else
+          skip_lines(ntypes);
+      } else if (strcmp(keyword, "Pair Coeffs") == 0) {
+        if (force->pair == nullptr) error->all(FLERR, "Must define pair_style before Pair Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->pair_style))
-            error->warning(FLERR,"Pair style in data file differs "
-                           "from currently defined pair style");
+          if (me == 0 && !style_match(style, force->pair_style))
+            error->warning(FLERR,
+                           "Pair style in data file differs from currently defined pair style");
           paircoeffs();
-        } else skip_lines(ntypes);
-      } else if (strcmp(keyword,"PairIJ Coeffs") == 0) {
+        } else
+          skip_lines(ntypes);
+      } else if (strcmp(keyword, "PairIJ Coeffs") == 0) {
         if (force->pair == nullptr)
-          error->all(FLERR,"Must define pair_style before PairIJ Coeffs");
+          error->all(FLERR, "Must define pair_style before PairIJ Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->pair_style))
-            error->warning(FLERR,"Pair style in data file differs "
+          if (me == 0 && !style_match(style, force->pair_style))
+            error->warning(FLERR,
+                           "Pair style in data file differs "
                            "from currently defined pair style");
           pairIJcoeffs();
-        } else skip_lines(ntypes*(ntypes+1)/2);
-      } else if (strcmp(keyword,"Bond Coeffs") == 0) {
+        } else
+          skip_lines(ntypes * (ntypes + 1) / 2);
+      } else if (strcmp(keyword, "Bond Coeffs") == 0) {
         if (atom->avec->bonds_allow == 0)
-          error->all(FLERR,"Invalid data file section: Bond Coeffs");
-        if (force->bond == nullptr)
-          error->all(FLERR,"Must define bond_style before Bond Coeffs");
+          error->all(FLERR, "Invalid data file section: Bond Coeffs");
+        if (force->bond == nullptr) error->all(FLERR, "Must define bond_style before Bond Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->bond_style))
-            error->warning(FLERR,"Bond style in data file differs "
-                           "from currently defined bond style");
+          if (me == 0 && !style_match(style, force->bond_style))
+            error->warning(FLERR,
+                           "Bond style in data file differs from currently defined bond style");
           bondcoeffs();
-        } else skip_lines(nbondtypes);
-      } else if (strcmp(keyword,"Angle Coeffs") == 0) {
+        } else
+          skip_lines(nbondtypes);
+      } else if (strcmp(keyword, "Angle Coeffs") == 0) {
         if (atom->avec->angles_allow == 0)
-          error->all(FLERR,"Invalid data file section: Angle Coeffs");
+          error->all(FLERR, "Invalid data file section: Angle Coeffs");
         if (force->angle == nullptr)
-          error->all(FLERR,"Must define angle_style before Angle Coeffs");
+          error->all(FLERR, "Must define angle_style before Angle Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->angle_style))
-            error->warning(FLERR,"Angle style in data file differs "
-                           "from currently defined angle style");
+          if (me == 0 && !style_match(style, force->angle_style))
+            error->warning(FLERR,
+                           "Angle style in data file differs from currently defined angle style");
           anglecoeffs(0);
-        } else skip_lines(nangletypes);
-      } else if (strcmp(keyword,"Dihedral Coeffs") == 0) {
+        } else
+          skip_lines(nangletypes);
+      } else if (strcmp(keyword, "Dihedral Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: Dihedral Coeffs");
+          error->all(FLERR, "Invalid data file section: Dihedral Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before Dihedral Coeffs");
+          error->all(FLERR, "Must define dihedral_style before Dihedral Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->dihedral_style))
-            error->warning(FLERR,"Dihedral style in data file differs "
+          if (me == 0 && !style_match(style, force->dihedral_style))
+            error->warning(FLERR,
+                           "Dihedral style in data file differs "
                            "from currently defined dihedral style");
           dihedralcoeffs(0);
-        } else skip_lines(ndihedraltypes);
-      } else if (strcmp(keyword,"Improper Coeffs") == 0) {
+        } else
+          skip_lines(ndihedraltypes);
+      } else if (strcmp(keyword, "Improper Coeffs") == 0) {
         if (atom->avec->impropers_allow == 0)
-          error->all(FLERR,"Invalid data file section: Improper Coeffs");
+          error->all(FLERR, "Invalid data file section: Improper Coeffs");
         if (force->improper == nullptr)
-          error->all(FLERR,"Must define improper_style before Improper Coeffs");
+          error->all(FLERR, "Must define improper_style before Improper Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->improper_style))
-            error->warning(FLERR,"Improper style in data file differs "
+          if (me == 0 && !style_match(style, force->improper_style))
+            error->warning(FLERR,
+                           "Improper style in data file differs "
                            "from currently defined improper style");
           impropercoeffs(0);
-        } else skip_lines(nimpropertypes);
+        } else
+          skip_lines(nimpropertypes);
 
-      } else if (strcmp(keyword,"BondBond Coeffs") == 0) {
+      } else if (strcmp(keyword, "BondBond Coeffs") == 0) {
         if (atom->avec->angles_allow == 0)
-          error->all(FLERR,"Invalid data file section: BondBond Coeffs");
+          error->all(FLERR, "Invalid data file section: BondBond Coeffs");
         if (force->angle == nullptr)
-          error->all(FLERR,"Must define angle_style before BondBond Coeffs");
-        if (firstpass) anglecoeffs(1);
-        else skip_lines(nangletypes);
+          error->all(FLERR, "Must define angle_style before BondBond Coeffs");
+        if (firstpass)
+          anglecoeffs(1);
+        else
+          skip_lines(nangletypes);
 
-      } else if (strcmp(keyword,"BondAngle Coeffs") == 0) {
+      } else if (strcmp(keyword, "BondAngle Coeffs") == 0) {
         if (atom->avec->angles_allow == 0)
-          error->all(FLERR,"Invalid data file section: BondAngle Coeffs");
+          error->all(FLERR, "Invalid data file section: BondAngle Coeffs");
         if (force->angle == nullptr)
-          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) {
+          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");
+          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);
+          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) {
+      } else if (strcmp(keyword, "MiddleBondTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: MiddleBondTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: MiddleBondTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before MiddleBondTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(1);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before MiddleBondTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(1);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"EndBondTorsion Coeffs") == 0) {
+      } else if (strcmp(keyword, "EndBondTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: EndBondTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: EndBondTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before EndBondTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(2);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before EndBondTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(2);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"AngleTorsion Coeffs") == 0) {
+      } else if (strcmp(keyword, "AngleTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: AngleTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: AngleTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before AngleTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(3);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before AngleTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(3);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"AngleAngleTorsion Coeffs") == 0) {
+      } else if (strcmp(keyword, "AngleAngleTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: AngleAngleTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: AngleAngleTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before AngleAngleTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(4);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before AngleAngleTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(4);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"BondBond13 Coeffs") == 0) {
+      } else if (strcmp(keyword, "BondBond13 Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: BondBond13 Coeffs");
+          error->all(FLERR, "Invalid data file section: BondBond13 Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before BondBond13 Coeffs");
-        if (firstpass) dihedralcoeffs(5);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before BondBond13 Coeffs");
+        if (firstpass)
+          dihedralcoeffs(5);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"AngleAngle Coeffs") == 0) {
+      } else if (strcmp(keyword, "AngleAngle Coeffs") == 0) {
         if (atom->avec->impropers_allow == 0)
-          error->all(FLERR,"Invalid data file section: AngleAngle Coeffs");
+          error->all(FLERR, "Invalid data file section: AngleAngle Coeffs");
         if (force->improper == nullptr)
-          error->all(FLERR,"Must define improper_style before AngleAngle Coeffs");
-        if (firstpass) impropercoeffs(1);
-        else skip_lines(nimpropertypes);
+          error->all(FLERR, "Must define improper_style before AngleAngle Coeffs");
+        if (firstpass)
+          impropercoeffs(1);
+        else
+          skip_lines(nimpropertypes);
 
-      // if specified fix matches, it processes section
+      } else if (strcmp(keyword, "Atom Type Labels") == 0) {
+        if (firstpass) {
+          if (atomflag == 1) error->all(FLERR, "Must read Atom Type Labels before Atoms");
+          tlabelflag = 1;
+          typelabels(Atom::ATOM);
+        } else
+          skip_lines(ntypes);
+
+      } else if (strcmp(keyword, "Bond Type Labels") == 0) {
+        if (nbondtypes) {
+          if (firstpass) {
+            if (bondflag == 1) error->all(FLERR, "Must read Bond Type Labels before Bonds");
+            blabelflag = 1;
+            typelabels(Atom::BOND);
+          } else
+            skip_lines(nbondtypes);
+        }
+
+      } else if (strcmp(keyword, "Angle Type Labels") == 0) {
+        if (nangletypes) {
+          if (firstpass) {
+            if (angleflag == 1) error->all(FLERR, "Must read Angle Type Labels before Angles");
+            alabelflag = 1;
+            typelabels(Atom::ANGLE);
+          } else
+            skip_lines(nangletypes);
+        }
+
+      } else if (strcmp(keyword, "Dihedral Type Labels") == 0) {
+        if (ndihedraltypes) {
+          if (firstpass) {
+            if (dihedralflag == 1)
+              error->all(FLERR, "Must read Dihedral Type Labels before Dihedrals");
+            dlabelflag = 1;
+            typelabels(Atom::DIHEDRAL);
+          } else
+            skip_lines(ndihedraltypes);
+        }
+
+      } else if (strcmp(keyword, "Improper Type Labels") == 0) {
+        if (nimpropertypes) {
+          if (firstpass) {
+            if (improperflag == 1)
+              error->all(FLERR, "Must read Improper Type Labels before Impropers");
+            ilabelflag = 1;
+            typelabels(Atom::IMPROPER);
+          } else
+            skip_lines(nimpropertypes);
+        }
+
+        // if specified fix matches, it processes section
 
       } else if (nfix) {
         int i;
         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));
+          if (strcmp(keyword, fix_section[i]) == 0) {
+            if (firstpass)
+              fix(fix_index[i], keyword);
+            else
+              skip_lines(fix_index[i]->read_data_skip_lines(keyword));
             break;
           }
         if (i == nfix)
-          error->all(FLERR,"Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
+          error->all(FLERR, "Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
 
-      } else error->all(FLERR,"Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
+      } else
+        error->all(FLERR, "Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
 
       parse_keyword(0);
     }
 
     // error if natoms > 0 yet no atoms were read
 
-    if (natoms > 0 && atomflag == 0)
-      error->all(FLERR,"No atoms in data file");
+    if (natoms > 0 && atomflag == 0) error->all(FLERR, "No valid atoms found in data file");
 
     // close file
 
     if (me == 0) {
-      if (compressed) platform::pclose(fp);
-      else fclose(fp);
+      if (compressed)
+        platform::pclose(fp);
+      else
+        fclose(fp);
       fp = nullptr;
     }
 
@@ -775,13 +911,18 @@ void ReadData::command(int narg, char **arg)
     // at end of 1st pass, error check for required sections
     // customize for new sections
 
-    if ((nbonds && !bondflag) || (nangles && !angleflag) ||
-        (ndihedrals && !dihedralflag) || (nimpropers && !improperflag))
-      error->one(FLERR,"Needed molecular topology not in data file");
+    if (nbonds && !bondflag) error->one(FLERR, "Bonds section for {} bonds not found", nbonds);
+    if (nangles && !angleflag) error->one(FLERR, "Angles section for {} angles not found", nangles);
+    if (ndihedrals && !dihedralflag)
+      error->one(FLERR, "Dihedrals section for {} dihedrals not found", ndihedrals);
+    if (nimpropers && !improperflag)
+      error->one(FLERR, "Impropers section for {} impropers not found", nimpropers);
 
-    if ((nellipsoids && !ellipsoidflag) || (nlines && !lineflag) ||
-        (ntris && !triflag) || (nbodies && !bodyflag))
-      error->one(FLERR,"Needed bonus data not in data file");
+    if (nellipsoids && !ellipsoidflag)
+      error->one(FLERR, "Ellipsoids section for {} ellipsoids not found", nellipsoids);
+    if (nlines && !lineflag) error->one(FLERR, "Lines section for {} lines not found", nlines);
+    if (ntris && !triflag) error->one(FLERR, "Triangles section for {} triangles not found", ntris);
+    if (nbodies && !bodyflag) error->one(FLERR, "Bodies section for {} bodies not found", nbodies);
 
     // break out of loop if no molecular topology in file
     // else make 2nd pass
@@ -800,15 +941,14 @@ void ReadData::command(int narg, char **arg)
 
   // init per-atom fix/compute/variable values for created atoms
 
-  atom->data_fix_compute_variable(nlocal_previous,atom->nlocal);
+  atom->data_fix_compute_variable(nlocal_previous, atom->nlocal);
 
   // assign atoms added by this data file to specified group
 
   if (groupbit) {
     int *mask = atom->mask;
     int nlocal = atom->nlocal;
-    for (int i = nlocal_previous; i < nlocal; i++)
-      mask[i] |= groupbit;
+    for (int i = nlocal_previous; i < nlocal; i++) mask[i] |= groupbit;
   }
 
   // create special bond lists for molecular systems
@@ -826,14 +966,14 @@ void ReadData::command(int narg, char **arg)
     int *molatom = atom->molatom;
     int nlocal = atom->nlocal;
 
-    int imol,iatom;
-    bigint nbonds,nangles,ndihedrals,nimpropers;
+    int imol, iatom;
+    bigint nbonds, nangles, ndihedrals, nimpropers;
     nbonds = nangles = ndihedrals = nimpropers = 0;
 
     for (int i = 0; i < nlocal; i++) {
       imol = molindex[i];
       iatom = molatom[i];
-      if (imol >=0) {
+      if (imol >= 0) {
         nbonds += onemols[imol]->num_bond[iatom];
         nangles += onemols[imol]->num_angle[iatom];
         ndihedrals += onemols[imol]->num_dihedral[iatom];
@@ -841,24 +981,20 @@ void ReadData::command(int narg, char **arg)
       }
     }
 
-    MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
-    MPI_Allreduce(&nangles,&atom->nangles,1,MPI_LMP_BIGINT,MPI_SUM,world);
-    MPI_Allreduce(&ndihedrals,&atom->ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world);
-    MPI_Allreduce(&nimpropers,&atom->nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world);
+    MPI_Allreduce(&nbonds, &atom->nbonds, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    MPI_Allreduce(&nangles, &atom->nangles, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    MPI_Allreduce(&ndihedrals, &atom->ndihedrals, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    MPI_Allreduce(&nimpropers, &atom->nimpropers, 1, MPI_LMP_BIGINT, MPI_SUM, world);
 
     if (me == 0) {
       std::string mesg;
 
-      if (atom->nbonds)
-        mesg += fmt::format("  {} template bonds\n",atom->nbonds);
-      if (atom->nangles)
-        mesg += fmt::format("  {} template angles\n",atom->nangles);
-      if (atom->ndihedrals)
-        mesg += fmt::format("  {} template dihedrals\n",atom->ndihedrals);
-      if (atom->nimpropers)
-        mesg += fmt::format("  {} template impropers\n",atom->nimpropers);
+      if (atom->nbonds) mesg += fmt::format("  {} template bonds\n", atom->nbonds);
+      if (atom->nangles) mesg += fmt::format("  {} template angles\n", atom->nangles);
+      if (atom->ndihedrals) mesg += fmt::format("  {} template dihedrals\n", atom->ndihedrals);
+      if (atom->nimpropers) mesg += fmt::format("  {} template impropers\n", atom->nimpropers);
 
-      utils::logmesg(lmp,mesg);
+      utils::logmesg(lmp, mesg);
     }
   }
 
@@ -866,7 +1002,10 @@ void ReadData::command(int narg, char **arg)
   // insure nbondtypes,etc are still consistent with template molecules,
   //   in case data file re-defined them
 
-  if (atom->molecular == Atom::TEMPLATE) atom->avec->onemols[0]->check_attributes(1);
+  if (atom->molecular == Atom::TEMPLATE) {
+    int nset = MAX(1, atom->avec->onemols[0]->nset);
+    for (int i = 0; i < nset; ++i) atom->avec->onemols[i]->check_attributes();
+  }
 
   // if adding atoms, migrate atoms to new processors
   // use irregular() b/c box size could have changed dramaticaly
@@ -898,9 +1037,9 @@ void ReadData::command(int narg, char **arg)
 
     bigint natoms;
     bigint nblocal = atom->nlocal;
-    MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
+    MPI_Allreduce(&nblocal, &natoms, 1, MPI_LMP_BIGINT, MPI_SUM, world);
     if (natoms != atom->natoms)
-      error->all(FLERR,"Read_data shrink wrap did not assign all atoms correctly");
+      error->all(FLERR, "Read_data shrink wrap did not assign all atoms correctly");
   }
 
   // restore old styles, when reading with nocoeff flag given
@@ -940,7 +1079,7 @@ void ReadData::command(int narg, char **arg)
   MPI_Barrier(world);
 
   if (comm->me == 0)
-    utils::logmesg(lmp,"  read_data CPU = {:.3f} seconds\n",platform::walltime()-time1);
+    utils::logmesg(lmp, "  read_data CPU = {:.3f} seconds\n", platform::walltime() - time1);
 }
 
 /* ----------------------------------------------------------------------
@@ -972,8 +1111,8 @@ void ReadData::header(int firstpass)
   // skip 1st line of file
 
   if (me == 0) {
-    char *eof = utils::fgets_trunc(line,MAXLINE,fp);
-    if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+    char *eof = utils::fgets_trunc(line, MAXLINE, fp);
+    if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
   }
 
   while (true) {
@@ -981,10 +1120,12 @@ void ReadData::header(int firstpass)
     // read a line and bcast length
 
     if (me == 0) {
-      if (utils::fgets_trunc(line,MAXLINE,fp) == nullptr) n = 0;
-      else n = strlen(line) + 1;
+      if (utils::fgets_trunc(line, MAXLINE, fp) == nullptr)
+        n = 0;
+      else
+        n = strlen(line) + 1;
     }
-    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
 
     // if n = 0 then end-of-file so return with blank line
 
@@ -993,13 +1134,13 @@ void ReadData::header(int firstpass)
       return;
     }
 
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
+    MPI_Bcast(line, n, MPI_CHAR, 0, world);
 
     // trim anything from '#' onward
     // if line is blank, continue
 
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    if (strspn(line," \t\n\r") == strlen(line)) continue;
+    if ((ptr = strchr(line, '#'))) *ptr = '\0';
+    if (strspn(line, " \t\n\r") == strlen(line)) continue;
 
     // allow special fixes first chance to match and process the line
     // if fix matches, continue to next header line
@@ -1007,8 +1148,8 @@ void ReadData::header(int firstpass)
     if (nfix) {
       for (n = 0; n < nfix; n++) {
         if (!fix_header[n]) continue;
-        if (strstr(line,fix_header[n])) {
-          modify->fix[fix_index[n]]->read_data_header(line);
+        if (strstr(line, fix_header[n])) {
+          fix_index[n]->read_data_header(line);
           break;
         }
       }
@@ -1021,170 +1162,181 @@ void ReadData::header(int firstpass)
     int extra_flag_value = 0;
     auto words = utils::split_words(line);
 
-    if (utils::strmatch(line,"^\\s*\\d+\\s+atoms\\s")) {
+    if (utils::strmatch(line, "^\\s*\\d+\\s+atoms\\s")) {
       natoms = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->natoms = natoms;
-      else if (firstpass) atom->natoms += natoms;
+      if (addflag == NONE)
+        atom->natoms = natoms;
+      else if (firstpass)
+        atom->natoms += natoms;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+ellipsoids\\s")) {
-      if (!avec_ellipsoid) error->all(FLERR,"No ellipsoids allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+ellipsoids\\s")) {
+      if (!avec_ellipsoid) error->all(FLERR, "No ellipsoids allowed with this atom style");
       nellipsoids = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nellipsoids = nellipsoids;
-      else if (firstpass) atom->nellipsoids += nellipsoids;
+      if (addflag == NONE)
+        atom->nellipsoids = nellipsoids;
+      else if (firstpass)
+        atom->nellipsoids += nellipsoids;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+lines\\s")) {
-      if (!avec_line) error->all(FLERR,"No lines allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+lines\\s")) {
+      if (!avec_line) error->all(FLERR, "No lines allowed with this atom style");
       nlines = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nlines = nlines;
-      else if (firstpass) atom->nlines += nlines;
+      if (addflag == NONE)
+        atom->nlines = nlines;
+      else if (firstpass)
+        atom->nlines += nlines;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+triangles\\s")) {
-      if (!avec_tri) error->all(FLERR,"No triangles allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+triangles\\s")) {
+      if (!avec_tri) error->all(FLERR, "No triangles allowed with this atom style");
       ntris = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->ntris = ntris;
-      else if (firstpass) atom->ntris += ntris;
+      if (addflag == NONE)
+        atom->ntris = ntris;
+      else if (firstpass)
+        atom->ntris += ntris;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+bodies\\s")) {
-      if (!avec_body) error->all(FLERR,"No bodies allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+bodies\\s")) {
+      if (!avec_body) error->all(FLERR, "No bodies allowed with this atom style");
       nbodies = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nbodies = nbodies;
-      else if (firstpass) atom->nbodies += nbodies;
+      if (addflag == NONE)
+        atom->nbodies = nbodies;
+      else if (firstpass)
+        atom->nbodies += nbodies;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+bonds\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+bonds\\s")) {
       nbonds = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nbonds = nbonds;
-      else if (firstpass) atom->nbonds += nbonds;
+      if (addflag == NONE)
+        atom->nbonds = nbonds;
+      else if (firstpass)
+        atom->nbonds += nbonds;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+angles\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+angles\\s")) {
       nangles = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nangles = nangles;
-      else if (firstpass) atom->nangles += nangles;
+      if (addflag == NONE)
+        atom->nangles = nangles;
+      else if (firstpass)
+        atom->nangles += nangles;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+dihedrals\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+dihedrals\\s")) {
       ndihedrals = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->ndihedrals = ndihedrals;
-      else if (firstpass) atom->ndihedrals += ndihedrals;
+      if (addflag == NONE)
+        atom->ndihedrals = ndihedrals;
+      else if (firstpass)
+        atom->ndihedrals += ndihedrals;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+impropers\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+impropers\\s")) {
       nimpropers = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nimpropers = nimpropers;
-      else if (firstpass) atom->nimpropers += nimpropers;
+      if (addflag == NONE)
+        atom->nimpropers = nimpropers;
+      else if (firstpass)
+        atom->nimpropers += nimpropers;
 
-    // Atom class type settings are only set by first data file
+      // Atom class type settings are only set by first data file
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+atom\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+atom\\s+types\\s")) {
       ntypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->ntypes = ntypes + extra_atom_types;
 
-    } else if (utils::strmatch(line,"\\s*\\d+\\s+bond\\s+types\\s")) {
+    } else if (utils::strmatch(line, "\\s*\\d+\\s+bond\\s+types\\s")) {
       nbondtypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->nbondtypes = nbondtypes + extra_bond_types;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+angle\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+angle\\s+types\\s")) {
       nangletypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->nangletypes = nangletypes + extra_angle_types;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+dihedral\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+dihedral\\s+types\\s")) {
       ndihedraltypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->ndihedraltypes = ndihedraltypes + extra_dihedral_types;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+improper\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+improper\\s+types\\s")) {
       nimpropertypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->nimpropertypes = nimpropertypes + extra_improper_types;
 
-    // these settings only used by first data file
-    // also, these are obsolescent. we parse them to maintain backward
-    // compatibility, but the recommended way is to set them via keywords
-    // in the LAMMPS input file. In case these flags are set in both,
-    // the input and the data file, we use the larger of the two.
+      // these settings only used by first data file
+      // also, these are obsolescent. we parse them to maintain backward
+      // compatibility, but the recommended way is to set them via keywords
+      // in the LAMMPS input file. In case these flags are set in both,
+      // the input and the data file, we use the larger of the two.
 
-    } else if (strstr(line,"extra bond per atom")) {
+    } else if (strstr(line, "extra bond per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_bond_per_atom = MAX(atom->extra_bond_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra angle per atom")) {
+      atom->extra_bond_per_atom = MAX(atom->extra_bond_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra angle per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_angle_per_atom = MAX(atom->extra_angle_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra dihedral per atom")) {
+      atom->extra_angle_per_atom = MAX(atom->extra_angle_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra dihedral per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_dihedral_per_atom = MAX(atom->extra_dihedral_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra improper per atom")) {
+      atom->extra_dihedral_per_atom = MAX(atom->extra_dihedral_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra improper per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_improper_per_atom = MAX(atom->extra_improper_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra special per atom")) {
+      atom->extra_improper_per_atom = MAX(atom->extra_improper_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra special per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      force->special_extra = MAX(force->special_extra,extra_flag_value);
+      force->special_extra = MAX(force->special_extra, extra_flag_value);
 
-    // local copy of box info
-    // so can treat differently for first vs subsequent data files
+      // local copy of box info
+      // so can treat differently for first vs subsequent data files
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi\\s")) {
       boxlo[0] = utils::numeric(FLERR, words[0], false, lmp);
       boxhi[0] = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi\\s")) {
       boxlo[1] = utils::numeric(FLERR, words[0], false, lmp);
       boxhi[1] = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi\\s")) {
       boxlo[2] = utils::numeric(FLERR, words[0], false, lmp);
       boxhi[2] = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+\\f+\\s+xy\\s+xz\\s+yz\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+xy\\s+xz\\s+yz\\s")) {
       triclinic = 1;
       xy = utils::numeric(FLERR, words[0], false, lmp);
       xz = utils::numeric(FLERR, words[1], false, lmp);
       yz = utils::numeric(FLERR, words[2], false, lmp);
 
-    } else break;
+    } else
+      break;
   }
 
   // error check on total system size
 
-  if (atom->natoms < 0 || atom->natoms >= MAXBIGINT ||
-      atom->nellipsoids < 0 || atom->nellipsoids >= MAXBIGINT ||
-      atom->nlines < 0 || atom->nlines >= MAXBIGINT ||
-      atom->ntris < 0 || atom->ntris >= MAXBIGINT ||
-      atom->nbodies < 0 || atom->nbodies >= MAXBIGINT ||
-      atom->nbonds < 0 || atom->nbonds >= MAXBIGINT ||
-      atom->nangles < 0 || atom->nangles >= MAXBIGINT ||
-      atom->ndihedrals < 0 || atom->ndihedrals >= MAXBIGINT ||
-      atom->nimpropers < 0 || atom->nimpropers >= MAXBIGINT)
-    error->all(FLERR,"System in data file is too big");
+  if (atom->natoms < 0 || atom->natoms >= MAXBIGINT || atom->nellipsoids < 0 ||
+      atom->nellipsoids >= MAXBIGINT || atom->nlines < 0 || atom->nlines >= MAXBIGINT ||
+      atom->ntris < 0 || atom->ntris >= MAXBIGINT || atom->nbodies < 0 ||
+      atom->nbodies >= MAXBIGINT || atom->nbonds < 0 || atom->nbonds >= MAXBIGINT ||
+      atom->nangles < 0 || atom->nangles >= MAXBIGINT || atom->ndihedrals < 0 ||
+      atom->ndihedrals >= MAXBIGINT || atom->nimpropers < 0 || atom->nimpropers >= MAXBIGINT)
+    error->all(FLERR, "System in data file is too big");
 
   // check that exiting string is a valid section keyword
 
   parse_keyword(1);
-  if (!is_data_section(keyword))
-    error->all(FLERR,"Unknown identifier in data file: {}",keyword);
+  if (!is_data_section(keyword)) error->all(FLERR, "Unknown identifier in data file: {}", keyword);
 
   // error checks on header values
   // must be consistent with atom style and other header values
 
-  if ((atom->nbonds || atom->nbondtypes) &&
-      atom->avec->bonds_allow == 0)
-    error->all(FLERR,"No bonds allowed with this atom style");
-  if ((atom->nangles || atom->nangletypes) &&
-      atom->avec->angles_allow == 0)
-    error->all(FLERR,"No angles allowed with this atom style");
-  if ((atom->ndihedrals || atom->ndihedraltypes) &&
-      atom->avec->dihedrals_allow == 0)
-    error->all(FLERR,"No dihedrals allowed with this atom style");
-  if ((atom->nimpropers || atom->nimpropertypes) &&
-      atom->avec->impropers_allow == 0)
-    error->all(FLERR,"No impropers allowed with this atom style");
+  if ((atom->nbonds || atom->nbondtypes) && atom->avec->bonds_allow == 0)
+    error->all(FLERR, "No bonds allowed with this atom style");
+  if ((atom->nangles || atom->nangletypes) && atom->avec->angles_allow == 0)
+    error->all(FLERR, "No angles allowed with this atom style");
+  if ((atom->ndihedrals || atom->ndihedraltypes) && atom->avec->dihedrals_allow == 0)
+    error->all(FLERR, "No dihedrals allowed with this atom style");
+  if ((atom->nimpropers || atom->nimpropertypes) && atom->avec->impropers_allow == 0)
+    error->all(FLERR, "No impropers allowed with this atom style");
 
   if (atom->nbonds > 0 && atom->nbondtypes <= 0)
-    error->all(FLERR,"Bonds defined but no bond types");
+    error->all(FLERR, "Bonds defined but no bond types");
   if (atom->nangles > 0 && atom->nangletypes <= 0)
-    error->all(FLERR,"Angles defined but no angle types");
+    error->all(FLERR, "Angles defined but no angle types");
   if (atom->ndihedrals > 0 && atom->ndihedraltypes <= 0)
-    error->all(FLERR,"Dihedrals defined but no dihedral types");
+    error->all(FLERR, "Dihedrals defined but no dihedral types");
   if (atom->nimpropers > 0 && atom->nimpropertypes <= 0)
-    error->all(FLERR,"Impropers defined but no improper types");
+    error->all(FLERR, "Impropers defined but no improper types");
 
   if (atom->molecular == Atom::TEMPLATE) {
     if (atom->nbonds || atom->nangles || atom->ndihedrals || atom->nimpropers)
-      error->all(FLERR,"No molecule topology allowed with atom style template");
+      error->all(FLERR, "No molecule topology allowed with atom style template");
   }
 }
 
@@ -1194,17 +1346,20 @@ void ReadData::header(int firstpass)
 
 void ReadData::atoms()
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
-  if (me == 0) utils::logmesg(lmp,"  reading atoms ...\n");
+  if (me == 0) utils::logmesg(lmp, "  reading atoms ...\n");
 
   bigint nread = 0;
 
   while (nread < natoms) {
-    nchunk = MIN(natoms-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_atoms(nchunk,buffer,id_offset,mol_offset,toffset,shiftflag,shift);
+    nchunk = MIN(natoms - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+      error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
+    atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset, shiftflag, shift, tlabelflag,
+                     lmap->lmap2lmap.atom);
     nread += nchunk;
   }
 
@@ -1214,27 +1369,29 @@ void ReadData::atoms()
 
   if (comm->me == 0) {
     if (atom->reset_image_flag[0])
-      error->warning(FLERR,"Non-zero imageflag(s) in x direction for "
-                           "non-periodic boundary reset to zero");
+      error->warning(FLERR,
+                     "Non-zero imageflag(s) in x direction for "
+                     "non-periodic boundary reset to zero");
     if (atom->reset_image_flag[1])
-      error->warning(FLERR,"Non-zero imageflag(s) in y direction for "
-                           "non-periodic boundary reset to zero");
+      error->warning(FLERR,
+                     "Non-zero imageflag(s) in y direction for "
+                     "non-periodic boundary reset to zero");
     if (atom->reset_image_flag[2])
-      error->warning(FLERR,"Non-zero imageflag(s) in z direction for "
-                           "non-periodic boundary reset to zero");
+      error->warning(FLERR,
+                     "Non-zero imageflag(s) in z direction for "
+                     "non-periodic boundary reset to zero");
   }
 
   // check that all atoms were assigned correctly
 
   bigint n = atom->nlocal;
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   bigint nassign = sum - (atom->natoms - natoms);
 
-  if (me == 0) utils::logmesg(lmp,"  {} atoms\n",nassign);
+  if (me == 0) utils::logmesg(lmp, "  {} atoms\n", nassign);
 
-  if (sum != atom->natoms)
-    error->all(FLERR,"Did not assign all atoms correctly");
+  if (sum != atom->natoms) error->all(FLERR, "Did not assign all atoms correctly");
 
   // check that atom IDs are valid
 
@@ -1259,9 +1416,9 @@ void ReadData::atoms()
 
 void ReadData::velocities()
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
-  if (me == 0) utils::logmesg(lmp,"  reading velocities ...\n");
+  if (me == 0) utils::logmesg(lmp, "  reading velocities ...\n");
 
   int mapflag = 0;
   if (atom->map_style == Atom::MAP_NONE) {
@@ -1273,10 +1430,10 @@ void ReadData::velocities()
   bigint nread = 0;
 
   while (nread < natoms) {
-    nchunk = MIN(natoms-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_vels(nchunk,buffer,id_offset);
+    nchunk = MIN(natoms - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    atom->data_vels(nchunk, buffer, id_offset);
     nread += nchunk;
   }
 
@@ -1285,7 +1442,7 @@ void ReadData::velocities()
     atom->map_style = Atom::MAP_NONE;
   }
 
-  if (me == 0) utils::logmesg(lmp,"  {} velocities\n",natoms);
+  if (me == 0) utils::logmesg(lmp, "  {} velocities\n", natoms);
 }
 
 /* ----------------------------------------------------------------------
@@ -1294,11 +1451,13 @@ void ReadData::velocities()
 
 void ReadData::bonds(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning bonds ...\n");
-    else utils::logmesg(lmp,"  reading bonds ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning bonds ...\n");
+    else
+      utils::logmesg(lmp, "  reading bonds ...\n");
   }
 
   // allocate count if firstpass
@@ -1306,8 +1465,8 @@ void ReadData::bonds(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process bonds
@@ -1315,10 +1474,14 @@ void ReadData::bonds(int firstpass)
   bigint nread = 0;
 
   while (nread < nbonds) {
-    nchunk = MIN(nbonds-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_bonds(nchunk,buffer,count,id_offset,boffset);
+    nchunk = MIN(nbonds - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (blabelflag && !lmap->is_complete(Atom::BOND))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_bonds(nchunk, buffer, count, id_offset, boffset, blabelflag, lmap->lmap2lmap.bond);
     nread += nchunk;
   }
 
@@ -1328,19 +1491,20 @@ void ReadData::bonds(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_bond_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max bonds/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max bonds/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->bond_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
+        error->all(FLERR,
+                   "Subsequent read data induced "
                    "too many bonds per atom");
-    } else atom->bond_per_atom = maxall;
+    } else
+      atom->bond_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1351,15 +1515,13 @@ void ReadData::bonds(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_bond[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 2;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} bonds\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} bonds\n", sum / factor);
 
-  if (sum != factor*nbonds)
-    error->all(FLERR,"Bonds assigned incorrectly");
+  if (sum != factor * nbonds) error->all(FLERR, "Bonds assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1368,11 +1530,13 @@ void ReadData::bonds(int firstpass)
 
 void ReadData::angles(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning angles ...\n");
-    else utils::logmesg(lmp,"  reading angles ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning angles ...\n");
+    else
+      utils::logmesg(lmp, "  reading angles ...\n");
   }
 
   // allocate count if firstpass
@@ -1380,8 +1544,8 @@ void ReadData::angles(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process angles
@@ -1389,10 +1553,14 @@ void ReadData::angles(int firstpass)
   bigint nread = 0;
 
   while (nread < nangles) {
-    nchunk = MIN(nangles-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_angles(nchunk,buffer,count,id_offset,aoffset);
+    nchunk = MIN(nangles - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (alabelflag && !lmap->is_complete(Atom::ANGLE))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_angles(nchunk, buffer, count, id_offset, aoffset, alabelflag, lmap->lmap2lmap.angle);
     nread += nchunk;
   }
 
@@ -1402,19 +1570,20 @@ void ReadData::angles(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_angle_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max angles/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max angles/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->angle_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
+        error->all(FLERR,
+                   "Subsequent read data induced "
                    "too many angles per atom");
-    } else atom->angle_per_atom = maxall;
+    } else
+      atom->angle_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1425,15 +1594,13 @@ void ReadData::angles(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_angle[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 3;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} angles\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} angles\n", sum / factor);
 
-  if (sum != factor*nangles)
-    error->all(FLERR,"Angles assigned incorrectly");
+  if (sum != factor * nangles) error->all(FLERR, "Angles assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1442,11 +1609,13 @@ void ReadData::angles(int firstpass)
 
 void ReadData::dihedrals(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning dihedrals ...\n");
-    else utils::logmesg(lmp,"  reading dihedrals ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning dihedrals ...\n");
+    else
+      utils::logmesg(lmp, "  reading dihedrals ...\n");
   }
 
   // allocate count if firstpass
@@ -1454,8 +1623,8 @@ void ReadData::dihedrals(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process dihedrals
@@ -1463,10 +1632,15 @@ void ReadData::dihedrals(int firstpass)
   bigint nread = 0;
 
   while (nread < ndihedrals) {
-    nchunk = MIN(ndihedrals-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_dihedrals(nchunk,buffer,count,id_offset,doffset);
+    nchunk = MIN(ndihedrals - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (dlabelflag && !lmap->is_complete(Atom::DIHEDRAL))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_dihedrals(nchunk, buffer, count, id_offset, doffset, dlabelflag,
+                         lmap->lmap2lmap.dihedral);
     nread += nchunk;
   }
 
@@ -1476,19 +1650,20 @@ void ReadData::dihedrals(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_dihedral_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max dihedrals/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max dihedrals/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->dihedral_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
+        error->all(FLERR,
+                   "Subsequent read data induced "
                    "too many dihedrals per atom");
-    } else atom->dihedral_per_atom = maxall;
+    } else
+      atom->dihedral_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1499,15 +1674,13 @@ void ReadData::dihedrals(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_dihedral[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 4;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} dihedrals\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} dihedrals\n", sum / factor);
 
-  if (sum != factor*ndihedrals)
-    error->all(FLERR,"Dihedrals assigned incorrectly");
+  if (sum != factor * ndihedrals) error->all(FLERR, "Dihedrals assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1516,11 +1689,13 @@ void ReadData::dihedrals(int firstpass)
 
 void ReadData::impropers(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning impropers ...\n");
-    else utils::logmesg(lmp,"  reading impropers ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning impropers ...\n");
+    else
+      utils::logmesg(lmp, "  reading impropers ...\n");
   }
 
   // allocate count if firstpass
@@ -1528,8 +1703,8 @@ void ReadData::impropers(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process impropers
@@ -1537,10 +1712,15 @@ void ReadData::impropers(int firstpass)
   bigint nread = 0;
 
   while (nread < nimpropers) {
-    nchunk = MIN(nimpropers-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_impropers(nchunk,buffer,count,id_offset,ioffset);
+    nchunk = MIN(nimpropers - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (ilabelflag && !lmap->is_complete(Atom::IMPROPER))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_impropers(nchunk, buffer, count, id_offset, ioffset, ilabelflag,
+                         lmap->lmap2lmap.improper);
     nread += nchunk;
   }
 
@@ -1550,19 +1730,18 @@ void ReadData::impropers(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_improper_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max impropers/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max impropers/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->improper_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
-                   "too many impropers per atom");
-    } else atom->improper_per_atom = maxall;
+        error->all(FLERR, "Subsequent read data induced too many impropers per atom");
+    } else
+      atom->improper_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1573,15 +1752,13 @@ void ReadData::impropers(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_improper[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 4;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} impropers\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} impropers\n", sum / factor);
 
-  if (sum != factor*nimpropers)
-    error->all(FLERR,"Impropers assigned incorrectly");
+  if (sum != factor * nimpropers) error->all(FLERR, "Impropers assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1591,7 +1768,7 @@ void ReadData::impropers(int firstpass)
 
 void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   int mapflag = 0;
   if (atom->map_style == Atom::MAP_NONE) {
@@ -1604,10 +1781,10 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
   bigint natoms = nbonus;
 
   while (nread < natoms) {
-    nchunk = MIN(natoms-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_bonus(nchunk,buffer,ptr,id_offset);
+    nchunk = MIN(natoms - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    atom->data_bonus(nchunk, buffer, ptr, id_offset);
     nread += nchunk;
   }
 
@@ -1616,8 +1793,7 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
     atom->map_style = Atom::MAP_NONE;
   }
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} {}\n",natoms,type);
+  if (me == 0) utils::logmesg(lmp, "  {} {}\n", natoms, type);
 }
 
 /* ----------------------------------------------------------------------
@@ -1629,7 +1805,7 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
 
 void ReadData::bodies(int firstpass, AtomVec *ptr)
 {
-  int m,nchunk,nline,nmax,ninteger,ndouble,nword,ncount,onebody;
+  int m, nchunk, nline, nmax, ninteger, ndouble, nword, ncount, onebody;
   char *eof;
 
   int mapflag = 0;
@@ -1646,18 +1822,20 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
   bigint nblocks = nbodies;
 
   while (nread < nblocks) {
-    if (nblocks-nread > CHUNK) nmax = CHUNK;
-    else nmax = nblocks-nread;
+    if (nblocks - nread > CHUNK)
+      nmax = CHUNK;
+    else
+      nmax = nblocks - nread;
 
     if (me == 0) {
       nchunk = 0;
       nline = 0;
       m = 0;
 
-      while (nchunk < nmax && nline <= CHUNK-MAXBODY) {
-        eof = utils::fgets_trunc(&buffer[m],MAXLINE,fp);
+      while (nchunk < nmax && nline <= CHUNK - MAXBODY) {
+        eof = utils::fgets_trunc(&buffer[m], MAXLINE, fp);
         const char *buf = &buffer[m];
-        if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+        if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
         try {
           auto values = ValueTokenizer(utils::trim_comment(buf));
           tagint tagdata = values.next_tagint() + id_offset;
@@ -1667,12 +1845,11 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
             throw TokenizerException("Invalid atom ID in body header", utils::trim(buf));
           if (ninteger < 0)
             throw TokenizerException("Invalid number of integers", utils::trim(buf));
-          if (ndouble < 0)
-            throw TokenizerException("Invalid number of doubles", utils::trim(buf));
+          if (ndouble < 0) throw TokenizerException("Invalid number of doubles", utils::trim(buf));
           if (values.has_next())
             throw TokenizerException("Too many tokens in body header", utils::trim(buf));
         } catch (TokenizerException &e) {
-          error->one(FLERR,std::string(e.what()) + " while reading Bodies section of data file");
+          error->one(FLERR, std::string(e.what()) + " while reading Bodies section of data file");
         }
         m += strlen(buf);
 
@@ -1683,48 +1860,44 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
 
         nword = 0;
         while (nword < ninteger) {
-          eof = utils::fgets_trunc(&buffer[m],MAXLINE,fp);
-          if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+          eof = utils::fgets_trunc(&buffer[m], MAXLINE, fp);
+          if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
           ncount = utils::trim_and_count_words(&buffer[m]);
-          if (ncount == 0)
-            error->one(FLERR,"Too few values in body lines in data file");
+          if (ncount == 0) error->one(FLERR, "Too few values in body lines in data file");
           nword += ncount;
           m += strlen(&buffer[m]);
           onebody++;
         }
-        if (nword > ninteger)
-          error->one(FLERR,"Too many values in body lines in data file");
+        if (nword > ninteger) error->one(FLERR, "Too many values in body lines in data file");
 
         nword = 0;
         while (nword < ndouble) {
-          eof = utils::fgets_trunc(&buffer[m],MAXLINE,fp);
-          if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+          eof = utils::fgets_trunc(&buffer[m], MAXLINE, fp);
+          if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
           ncount = utils::trim_and_count_words(&buffer[m]);
-          if (ncount == 0)
-            error->one(FLERR,"Too few values in body lines in data file");
+          if (ncount == 0) error->one(FLERR, "Too few values in body lines in data file");
           nword += ncount;
           m += strlen(&buffer[m]);
           onebody++;
         }
-        if (nword > ndouble)
-          error->one(FLERR,"Too many values in body lines in data file");
+        if (nword > ndouble) error->one(FLERR, "Too many values in body lines in data file");
 
-        if (onebody+1 > MAXBODY)
-          error->one(FLERR,"Too many lines in one body in data file - boost MAXBODY");
+        if (onebody + 1 > MAXBODY)
+          error->one(FLERR, "Too many lines in one body in data file - boost MAXBODY");
 
         nchunk++;
-        nline += onebody+1;
+        nline += onebody + 1;
       }
 
-      if (buffer[m-1] != '\n') strcpy(&buffer[m++],"\n");
+      if (buffer[m - 1] != '\n') strcpy(&buffer[m++], "\n");
       m++;
     }
 
-    MPI_Bcast(&nchunk,1,MPI_INT,0,world);
-    MPI_Bcast(&m,1,MPI_INT,0,world);
-    MPI_Bcast(buffer,m,MPI_CHAR,0,world);
+    MPI_Bcast(&nchunk, 1, MPI_INT, 0, world);
+    MPI_Bcast(&m, 1, MPI_INT, 0, world);
+    MPI_Bcast(buffer, m, MPI_CHAR, 0, world);
 
-    if (firstpass) atom->data_bodies(nchunk,buffer,ptr,id_offset);
+    if (firstpass) atom->data_bodies(nchunk, buffer, ptr, id_offset);
     nread += nchunk;
   }
 
@@ -1733,28 +1906,30 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
     atom->map_style = Atom::MAP_NONE;
   }
 
-  if (me == 0 && firstpass)
-    utils::logmesg(lmp,"  {} bodies\n",nblocks);
+  if (me == 0 && firstpass) utils::logmesg(lmp, "  {} bodies\n", nblocks);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ReadData::mass()
 {
+  settypeflag = 1;
   char *next;
-  auto buf = new char[ntypes*MAXLINE];
+  auto buf = new char[ntypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,ntypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, ntypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+  if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+    error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ntypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    atom->set_mass(FLERR,buf,toffset);
+    atom->set_mass(FLERR, buf, toffset, tlabelflag, lmap->lmap2lmap.atom);
     buf = next + 1;
   }
-  delete [] original;
+  delete[] original;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1762,49 +1937,55 @@ void ReadData::mass()
 void ReadData::paircoeffs()
 {
   char *next;
-  auto buf = new char[ntypes*MAXLINE];
+  auto buf = new char[ntypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,ntypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, ntypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+    error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ntypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    parse_coeffs(buf,nullptr,1,2,toffset);
-    if (ncoeffarg == 0)
-      error->all(FLERR,"Unexpected empty line in PairCoeffs section");
-    force->pair->coeff(ncoeffarg,coeffarg);
+    parse_coeffs(buf, nullptr, 1, 2, toffset, tlabelflag, lmap->lmap2lmap.atom);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in PairCoeffs section");
+    force->pair->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
-  delete [] original;
+  delete[] original;
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ReadData::pairIJcoeffs()
 {
-  int i,j;
+  int i, j;
   char *next;
 
-  int nsq = ntypes * (ntypes+1) / 2;
+  int nsq = ntypes * (ntypes + 1) / 2;
   auto buf = new char[nsq * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nsq,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nsq, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (i = 0; i < ntypes; i++)
     for (j = i; j < ntypes; j++) {
-      next = strchr(buf,'\n');
+      next = strchr(buf, '\n');
       *next = '\0';
-      parse_coeffs(buf,nullptr,0,2,toffset);
-      if (ncoeffarg == 0)
-        error->all(FLERR,"Unexpected empty line in PairCoeffs section");
-      force->pair->coeff(ncoeffarg,coeffarg);
+      parse_coeffs(buf, nullptr, 0, 2, toffset, tlabelflag, lmap->lmap2lmap.atom);
+      if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in PairCoeffs section");
+      force->pair->coeff(ncoeffarg, coeffarg);
       buf = next + 1;
     }
-  delete [] original;
+  delete[] original;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1814,22 +1995,26 @@ void ReadData::bondcoeffs()
   if (!nbondtypes) return;
 
   char *next;
-  auto buf = new char[nbondtypes*MAXLINE];
+  auto buf = new char[nbondtypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nbondtypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nbondtypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (blabelflag && !lmap->is_complete(Atom::BOND))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nbondtypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    parse_coeffs(buf,nullptr,0,1,boffset);
-    if (ncoeffarg == 0)
-      error->all(FLERR,"Unexpected empty line in BondCoeffs section");
-    force->bond->coeff(ncoeffarg,coeffarg);
+    parse_coeffs(buf, nullptr, 0, 1, boffset, blabelflag, lmap->lmap2lmap.bond);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in BondCoeffs section");
+    force->bond->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
-  delete [] original;
+  delete[] original;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1839,24 +2024,33 @@ void ReadData::anglecoeffs(int which)
   if (!nangletypes) return;
 
   char *next;
-  auto buf = new char[nangletypes*MAXLINE];
+  auto buf = new char[nangletypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nangletypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nangletypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (alabelflag && !lmap->is_complete(Atom::ANGLE))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nangletypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    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);
+    if (which == 0)
+      parse_coeffs(buf, nullptr, 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    else if (which == 1)
+      parse_coeffs(buf, "bb", 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    else if (which == 2)
+      parse_coeffs(buf, "ba", 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    else if (which == 3)
+      parse_coeffs(buf, "ub", 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in AngleCoeffs section");
+    force->angle->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
-  delete [] original;
+  delete[] original;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1866,27 +2060,37 @@ void ReadData::dihedralcoeffs(int which)
   if (!ndihedraltypes) return;
 
   char *next;
-  auto buf = new char[ndihedraltypes*MAXLINE];
+  auto buf = new char[ndihedraltypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,ndihedraltypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, ndihedraltypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (dlabelflag && !lmap->is_complete(Atom::DIHEDRAL))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ndihedraltypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    if (which == 0) parse_coeffs(buf,nullptr,0,1,doffset);
-    else if (which == 1) parse_coeffs(buf,"mbt",0,1,doffset);
-    else if (which == 2) parse_coeffs(buf,"ebt",0,1,doffset);
-    else if (which == 3) parse_coeffs(buf,"at",0,1,doffset);
-    else if (which == 4) parse_coeffs(buf,"aat",0,1,doffset);
-    else if (which == 5) parse_coeffs(buf,"bb13",0,1,doffset);
-    if (ncoeffarg == 0)
-      error->all(FLERR,"Unexpected empty line in DihedralCoeffs section");
-    force->dihedral->coeff(ncoeffarg,coeffarg);
+    if (which == 0)
+      parse_coeffs(buf, nullptr, 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 1)
+      parse_coeffs(buf, "mbt", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 2)
+      parse_coeffs(buf, "ebt", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 3)
+      parse_coeffs(buf, "at", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 4)
+      parse_coeffs(buf, "aat", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 5)
+      parse_coeffs(buf, "bb13", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in DihedralCoeffs section");
+    force->dihedral->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
-  delete [] original;
+  delete[] original;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1896,22 +2100,119 @@ void ReadData::impropercoeffs(int which)
   if (!nimpropertypes) return;
 
   char *next;
-  auto buf = new char[nimpropertypes*MAXLINE];
+  auto buf = new char[nimpropertypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nimpropertypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nimpropertypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (ilabelflag && !lmap->is_complete(Atom::IMPROPER))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nimpropertypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    if (which == 0) parse_coeffs(buf,nullptr,0,1,ioffset);
-    else if (which == 1) parse_coeffs(buf,"aa",0,1,ioffset);
-    if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in ImproperCoeffs section");
-    force->improper->coeff(ncoeffarg,coeffarg);
+    if (which == 0)
+      parse_coeffs(buf, nullptr, 0, 1, ioffset, ilabelflag, lmap->lmap2lmap.improper);
+    else if (which == 1)
+      parse_coeffs(buf, "aa", 0, 1, ioffset, ilabelflag, lmap->lmap2lmap.improper);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in ImproperCoeffs section");
+    force->improper->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
-  delete [] original;
+  delete[] original;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ReadData::typelabels(int mode)
+{
+  if (settypeflag) error->all(FLERR, "Must read Type Labels before any section involving types");
+
+  int lntypes = 0;
+  std::vector<std::string> *labels;
+  std::unordered_map<std::string, int> *labels_map;
+  if (me == 0)
+    utils::logmesg(lmp, "  reading {} labelmap ...\n", utils::lowercase(labeltypes[mode]));
+
+  switch (mode) {
+    case Atom::ATOM:
+      lntypes = lmap->natomtypes;
+      labels = &lmap->typelabel;
+      labels_map = &lmap->typelabel_map;
+      break;
+    case Atom::BOND:
+      lntypes = lmap->nbondtypes;
+      labels = &lmap->btypelabel;
+      labels_map = &lmap->btypelabel_map;
+      break;
+    case Atom::ANGLE:
+      lntypes = lmap->nangletypes;
+      labels = &lmap->atypelabel;
+      labels_map = &lmap->atypelabel_map;
+      break;
+    case Atom::DIHEDRAL:
+      lntypes = lmap->ndihedraltypes;
+      labels = &lmap->dtypelabel;
+      labels_map = &lmap->dtypelabel_map;
+      break;
+    case Atom::IMPROPER:
+      lntypes = lmap->nimpropertypes;
+      labels = &lmap->itypelabel;
+      labels_map = &lmap->itypelabel_map;
+      break;
+  }
+
+  if (lntypes == 0) return;
+
+  if (!atom->labelmapflag) atom->add_label_map();
+
+  char *buf = new char[lntypes * MAXLINE];
+  int eof = utils::read_lines_from_file(fp, lntypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  char *original = buf;
+  char *next;
+  for (int i = 0; i < lntypes; i++) {
+    next = strchr(buf, '\n');
+    *next = '\0';
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 2)
+      error->all(FLERR, "Invalid format in section: {} Type Labels: {}", labeltypes[mode], buf);
+    values[1] = utils::utf8_subst(values[1]);
+    if (utils::is_type(values[1]) != 1) error->all(FLERR, "Invalid type label {}", values[1]);
+    int itype = utils::inumeric(FLERR, values[0], false, lmp);
+    if ((itype < 1) || (itype > lntypes))
+      error->all(FLERR, "Invalid type {} in section: {} Type Labels: {}", labeltypes[mode], buf);
+
+    (*labels)[itype - 1] = values[1];
+    (*labels_map)[values[1]] = itype;
+    buf = next + 1;
+  }
+  delete[] original;
+
+  for (int i = 0; i < lntypes; ++i) {
+    if ((*labels)[i].empty())
+      error->all(FLERR, "{} Type Labels map is incomplete", labeltypes[mode]);
+  }
+  if ((int) (*labels_map).size() != lntypes)
+    error->all(FLERR, "{} Type Labels map is incomplete", labeltypes[mode]);
+
+  // merge this read_data label map to atom class
+  // determine mapping to let labels override numeric types
+  // valid operations for first or subsequent data files
+
+  atom->lmap->merge_lmap(lmap, mode);
+  lmap->create_lmap2lmap(atom->lmap, mode);
 }
 
 /* ----------------------------------------------------------------------
@@ -1919,18 +2220,18 @@ void ReadData::impropercoeffs(int which)
    n = index of fix
 ------------------------------------------------------------------------- */
 
-void ReadData::fix(int ifix, char *keyword)
+void ReadData::fix(Fix *ifix, char *keyword)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
-  bigint nline = modify->fix[ifix]->read_data_skip_lines(keyword);
+  bigint nline = ifix->read_data_skip_lines(keyword);
 
   bigint nread = 0;
   while (nread < nline) {
-    nchunk = MIN(nline-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    modify->fix[ifix]->read_data_section(keyword,nchunk,buffer,id_offset);
+    nchunk = MIN(nline - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file while reading section {}", keyword);
+    ifix->read_data_section(keyword, nchunk, buffer, id_offset);
     nread += nchunk;
   }
 }
@@ -1943,10 +2244,10 @@ void ReadData::fix(int ifix, char *keyword)
 int ReadData::reallocate(int **pcount, int cmax, int amax)
 {
   int *count = *pcount;
-  memory->grow(count,amax+1,"read_data:count");
+  memory->grow(count, amax + 1, "read_data:count");
   for (int i = cmax; i <= amax; i++) count[i] = 0;
   *pcount = count;
-  return amax+1;
+  return amax + 1;
 }
 
 /* ----------------------------------------------------------------------
@@ -1959,11 +2260,11 @@ void ReadData::open(const std::string &file)
   if (platform::has_compress_extension(file)) {
     compressed = 1;
     fp = platform::compressed_read(file);
-    if (!fp) error->one(FLERR,"Cannot open compressed file {}", file);
+    if (!fp) error->one(FLERR, "Cannot open compressed file {}", file);
   } else {
     compressed = 0;
-    fp = fopen(file.c_str(),"r");
-    if (!fp) error->one(FLERR,"Cannot open file {}: {}", file, utils::getsyserror());
+    fp = fopen(file.c_str(), "r");
+    if (!fp) error->one(FLERR, "Cannot open file {}: {}", file, utils::getsyserror());
   }
 }
 
@@ -1987,15 +2288,16 @@ void ReadData::parse_keyword(int first)
 
   if (me == 0) {
     if (!first) {
-      if (utils::fgets_trunc(line,MAXLINE,fp) == nullptr) eof = 1;
+      if (utils::fgets_trunc(line, MAXLINE, fp) == nullptr) eof = 1;
     }
     while (eof == 0 && done == 0) {
-      int blank = strspn(line," \t\n\r");
-      if ((blank == (int)strlen(line)) || (line[blank] == '#')) {
-        if (utils::fgets_trunc(line,MAXLINE,fp) == nullptr) eof = 1;
-      } else done = 1;
+      int blank = strspn(line, " \t\n\r");
+      if ((blank == (int) strlen(line)) || (line[blank] == '#')) {
+        if (utils::fgets_trunc(line, MAXLINE, fp) == nullptr) eof = 1;
+      } else
+        done = 1;
     }
-    if (utils::fgets_trunc(buffer,MAXLINE,fp) == nullptr) {
+    if (utils::fgets_trunc(buffer, MAXLINE, fp) == nullptr) {
       eof = 1;
       buffer[0] = '\0';
     }
@@ -2003,7 +2305,7 @@ void ReadData::parse_keyword(int first)
 
   // if eof, set keyword empty and return
 
-  MPI_Bcast(&eof,1,MPI_INT,0,world);
+  MPI_Bcast(&eof, 1, MPI_INT, 0, world);
   if (eof) {
     keyword[0] = '\0';
     return;
@@ -2013,30 +2315,30 @@ void ReadData::parse_keyword(int first)
 
   int n;
   if (me == 0) n = strlen(line) + 1;
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
+  MPI_Bcast(&n, 1, MPI_INT, 0, world);
+  MPI_Bcast(line, n, MPI_CHAR, 0, world);
 
   // store optional "style" following comment char '#' after keyword
 
   char *ptr;
-  if ((ptr = strchr(line,'#'))) {
+  if ((ptr = strchr(line, '#'))) {
     *ptr++ = '\0';
     while (*ptr == ' ' || *ptr == '\t') ptr++;
     int stop = strlen(ptr) - 1;
-    while (ptr[stop] == ' ' || ptr[stop] == '\t'
-           || ptr[stop] == '\n' || ptr[stop] == '\r') stop--;
-    ptr[stop+1] = '\0';
-    strcpy(style,ptr);
-  } else style[0] = '\0';
+    while (ptr[stop] == ' ' || ptr[stop] == '\t' || ptr[stop] == '\n' || ptr[stop] == '\r') stop--;
+    ptr[stop + 1] = '\0';
+    strcpy(style, ptr);
+  } else
+    style[0] = '\0';
 
   // copy non-whitespace portion of line into keyword
 
-  int start = strspn(line," \t\n\r");
+  int start = strspn(line, " \t\n\r");
   int stop = strlen(line) - 1;
-  while (line[stop] == ' ' || line[stop] == '\t'
-         || line[stop] == '\n' || line[stop] == '\r') stop--;
-  line[stop+1] = '\0';
-  strcpy(keyword,&line[start]);
+  while (line[stop] == ' ' || line[stop] == '\t' || line[stop] == '\n' || line[stop] == '\r')
+    stop--;
+  line[stop + 1] = '\0';
+  strcpy(keyword, &line[start]);
 }
 
 /* ----------------------------------------------------------------------
@@ -2049,8 +2351,8 @@ void ReadData::skip_lines(bigint n)
   if (me) return;
   if (n <= 0) return;
   char *eof = nullptr;
-  for (bigint i = 0; i < n; i++) eof = utils::fgets_trunc(line,MAXLINE,fp);
-  if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+  for (bigint i = 0; i < n; i++) eof = utils::fgets_trunc(line, MAXLINE, fp);
+  if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
 }
 
 /* ----------------------------------------------------------------------
@@ -2062,32 +2364,34 @@ void ReadData::skip_lines(bigint n)
      else add addstr before 2nd word
    if dupflag, duplicate 1st word, so pair_coeff "2" becomes "2 2"
    if noffset, add offset to first noffset args, which are atom/bond/etc types
+   if labelflag, use ilabel to find the correct remapping of numeric type
 ------------------------------------------------------------------------- */
 
-void ReadData::parse_coeffs(char *line, const char *addstr,
-                            int dupflag, int noffset, int offset)
+void ReadData::parse_coeffs(char *line, const char *addstr, int dupflag, int noffset, int offset,
+                            int labelmode, int *ilabel)
 {
+  settypeflag = 1;
   char *ptr;
-  if ((ptr = strchr(line,'#'))) *ptr = '\0';
+  if ((ptr = strchr(line, '#'))) *ptr = '\0';
 
   ncoeffarg = 0;
   char *word = line;
-  char *end = line + strlen(line)+1;
+  char *end = line + strlen(line) + 1;
 
   while (word < end) {
-    word += strspn(word," \t\r\n\f");
-    word[strcspn(word," \t\r\n\f")] = '\0';
+    word += strspn(word, " \t\r\n\f");
+    word[strcspn(word, " \t\r\n\f")] = '\0';
     if (strlen(word) == 0) break;
     if (ncoeffarg == maxcoeffarg) {
       maxcoeffarg += DELTA;
-      coeffarg = (char **)
-        memory->srealloc(coeffarg,maxcoeffarg*sizeof(char *),"read_data:coeffarg");
+      coeffarg =
+          (char **) memory->srealloc(coeffarg, maxcoeffarg * sizeof(char *), "read_data:coeffarg");
     }
     if (addstr && ncoeffarg == 1 && !islower(word[0])) coeffarg[ncoeffarg++] = (char *) addstr;
     coeffarg[ncoeffarg++] = word;
     if (addstr && ncoeffarg == 2 && islower(word[0])) coeffarg[ncoeffarg++] = (char *) addstr;
     if (dupflag && ncoeffarg == 1) coeffarg[ncoeffarg++] = word;
-    word += strlen(word)+1;
+    word += strlen(word) + 1;
   }
 
   // to avoid segfaults on empty lines
@@ -2095,12 +2399,14 @@ void ReadData::parse_coeffs(char *line, const char *addstr,
   if (ncoeffarg == 0) return;
 
   if (noffset) {
-    int value = utils::inumeric(FLERR,coeffarg[0],false,lmp);
-    sprintf(argoffset1,"%d",value+offset);
+    int value = utils::inumeric(FLERR, coeffarg[0], false, lmp);
+    if (labelmode) value = ilabel[value - 1];
+    sprintf(argoffset1, "%d", value + offset);
     coeffarg[0] = argoffset1;
     if (noffset == 2) {
-      value = utils::inumeric(FLERR,coeffarg[1],false,lmp);
-      sprintf(argoffset2,"%d",value+offset);
+      value = utils::inumeric(FLERR, coeffarg[1], false, lmp);
+      if (labelmode) value = ilabel[value - 1];
+      sprintf(argoffset2, "%d", value + offset);
       coeffarg[1] = argoffset2;
     }
   }
@@ -2114,7 +2420,7 @@ void ReadData::parse_coeffs(char *line, const char *addstr,
 
 int ReadData::style_match(const char *one, const char *two)
 {
-  int i,delta,len,len1,len2;
+  int i, delta, len, len1, len2;
 
   if ((one == nullptr) || (two == nullptr)) return 1;
 
@@ -2124,11 +2430,11 @@ int ReadData::style_match(const char *one, const char *two)
   for (i = 0; suffixes[i] != nullptr; i++) {
     len = strlen(suffixes[i]);
     if ((delta = len1 - len) > 0)
-      if (strcmp(one+delta,suffixes[i]) == 0) len1 = delta;
+      if (strcmp(one + delta, suffixes[i]) == 0) len1 = delta;
     if ((delta = len2 - len) > 0)
-      if (strcmp(two+delta,suffixes[i]) == 0) len2 = delta;
+      if (strcmp(two + delta, suffixes[i]) == 0) len2 = delta;
   }
 
-  if ((len1 == 0) || (len1 == len2) || (strncmp(one,two,len1) == 0)) return 1;
+  if ((len1 == 0) || (len1 == len2) || (strncmp(one, two, len1) == 0)) return 1;
   return 0;
 }
diff --git a/src/read_data.h b/src/read_data.h
index 250cdf3178..aef35f99a1 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -23,7 +23,7 @@ CommandStyle(read_data,ReadData);
 #include "command.h"
 
 namespace LAMMPS_NS {
-
+class Fix;
 class ReadData : public Command {
  public:
   ReadData(class LAMMPS *);
@@ -44,8 +44,7 @@ class ReadData : public Command {
   int nlocal_previous;
   bigint natoms;
   bigint nbonds, nangles, ndihedrals, nimpropers;
-  int ntypes;
-  int nbondtypes, nangletypes, ndihedraltypes, nimpropertypes;
+  int ntypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes;
 
   bigint nellipsoids;
   class AtomVecEllipsoid *avec_ellipsoid;
@@ -56,6 +55,10 @@ class ReadData : public Command {
   bigint nbodies;
   class AtomVecBody *avec_body;
 
+  // type labels
+
+  class LabelMap *lmap;
+
   // box info
 
   double boxlo[3], boxhi[3];
@@ -64,7 +67,8 @@ class ReadData : public Command {
 
   // optional args
 
-  int addflag, offsetflag, shiftflag, coeffflag;
+  int addflag, offsetflag, shiftflag, coeffflag, settypeflag;
+  int tlabelflag, blabelflag, alabelflag, dlabelflag, ilabelflag;
   tagint addvalue;
   int toffset, boffset, aoffset, doffset, ioffset;
   double shift[3];
@@ -73,7 +77,7 @@ class ReadData : public Command {
   int groupbit;
 
   int nfix;
-  int *fix_index;
+  Fix **fix_index;
   char **fix_header;
   char **fix_section;
 
@@ -85,7 +89,7 @@ class ReadData : public Command {
   void header(int);
   void parse_keyword(int);
   void skip_lines(bigint);
-  void parse_coeffs(char *, const char *, int, int, int);
+  void parse_coeffs(char *, const char *, int, int, int, int, int *);
   int style_match(const char *, const char *);
 
   void atoms();
@@ -107,8 +111,9 @@ class ReadData : public Command {
   void anglecoeffs(int);
   void dihedralcoeffs(int);
   void impropercoeffs(int);
+  void typelabels(int);
 
-  void fix(int, char *);
+  void fix(Fix *, char *);
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index a7fb5a828d..98f594ac5c 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -27,6 +27,7 @@
 #include "group.h"
 #include "improper.h"
 #include "irregular.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "mpiio.h"
@@ -450,7 +451,7 @@ void ReadRestart::command(int narg, char **arg)
     if (nextra) {
       memory->destroy(atom->extra);
       memory->create(atom->extra,atom->nmax,nextra,"atom:extra");
-      auto fix = dynamic_cast<FixReadRestart *>( modify->get_fix_by_id("_read_restart"));
+      auto fix = dynamic_cast<FixReadRestart *>(modify->get_fix_by_id("_read_restart"));
       int *count = fix->count;
       double **extra = fix->extra;
       double **atom_extra = atom->extra;
@@ -559,6 +560,10 @@ std::string ReadRestart::file_search(const std::string &inpfile)
   bigint maxnum = -1;
   loc = pattern.find('*');
   if (loc != std::string::npos) {
+    // the regex matcher in utils::strmatch() only checks the first 256 characters.
+    if (loc > 256)
+      error->one(FLERR, "Filename part before '*' is too long to find restart with largest step");
+
     // convert pattern to equivalent regexp
     pattern.replace(loc,1,"\\d+");
 
@@ -889,6 +894,11 @@ void ReadRestart::type_arrays()
       atom->set_mass(mass);
       delete[] mass;
 
+    } else if (flag == LABELMAP) {
+      read_int();
+      atom->add_label_map();
+      atom->lmap->read_restart(fp);
+
     } else error->all(FLERR,
                       "Invalid flag in type arrays section of restart file");
 
diff --git a/src/reader_xyz.cpp b/src/reader_xyz.cpp
index 1f379bc0dd..7add54fdb9 100644
--- a/src/reader_xyz.cpp
+++ b/src/reader_xyz.cpp
@@ -179,8 +179,7 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields)
 
     ++nid;
     rv = sscanf(line,"%*s%lg%lg%lg", &myx, &myy, &myz);
-    if (rv != 3)
-      error->one(FLERR,"Dump file is incorrectly formatted");
+    if (rv != 3) error->one(FLERR,"Dump file is incorrectly formatted");
 
     // XXX: we could insert an element2type translation here
     // XXX: for now we flag unrecognized types as type 0,
diff --git a/src/region.cpp b/src/region.cpp
index b533d45ea7..1f328df155 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -66,27 +66,27 @@ void Region::init()
 {
   if (xstr) {
     xvar = input->variable->find(xstr);
-    if (xvar < 0) error->all(FLERR, "Variable name for region does not exist");
+    if (xvar < 0) error->all(FLERR, "Variable {} for region does not exist", xstr);
     if (!input->variable->equalstyle(xvar))
-      error->all(FLERR, "Variable for region is invalid style");
+      error->all(FLERR, "Variable {} for region is invalid style", xstr);
   }
   if (ystr) {
     yvar = input->variable->find(ystr);
-    if (yvar < 0) error->all(FLERR, "Variable name for region does not exist");
+    if (yvar < 0) error->all(FLERR, "Variable {} for region does not exist", ystr);
     if (!input->variable->equalstyle(yvar))
-      error->all(FLERR, "Variable for region is not equal style");
+      error->all(FLERR, "Variable {} for region is not equal style", ystr);
   }
   if (zstr) {
     zvar = input->variable->find(zstr);
-    if (zvar < 0) error->all(FLERR, "Variable name for region does not exist");
+    if (zvar < 0) error->all(FLERR, "Variable {} for region does not exist", zstr);
     if (!input->variable->equalstyle(zvar))
-      error->all(FLERR, "Variable for region is not equal style");
+      error->all(FLERR, "Variable {} for region is not equal style", zstr);
   }
   if (tstr) {
     tvar = input->variable->find(tstr);
-    if (tvar < 0) error->all(FLERR, "Variable name for region does not exist");
+    if (tvar < 0) error->all(FLERR, "Variable {} for region does not exist", tstr);
     if (!input->variable->equalstyle(tvar))
-      error->all(FLERR, "Variable for region is not equal style");
+      error->all(FLERR, "Variable {} for region is not equal style", tstr);
   }
   vel_timestep = -1;
 }
@@ -302,7 +302,7 @@ void Region::rotate(double &x, double &y, double &z, double angle)
 
 void Region::options(int narg, char **arg)
 {
-  if (narg < 0) error->all(FLERR, "Illegal region command");
+  if (narg < 0) utils::missing_cmd_args(FLERR, "region", error);
 
   // option defaults
 
@@ -316,46 +316,46 @@ void Region::options(int narg, char **arg)
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "units") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal region command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "region units", error);
       if (strcmp(arg[iarg + 1], "box") == 0)
         scaleflag = 0;
       else if (strcmp(arg[iarg + 1], "lattice") == 0)
         scaleflag = 1;
       else
-        error->all(FLERR, "Illegal region command");
+        error->all(FLERR, "Illegal region units: {}", arg[iarg + 1]);
       iarg += 2;
     } else if (strcmp(arg[iarg], "side") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal region command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "region side", error);
       if (strcmp(arg[iarg + 1], "in") == 0)
         interior = 1;
       else if (strcmp(arg[iarg + 1], "out") == 0)
         interior = 0;
       else
-        error->all(FLERR, "Illegal region command");
+        error->all(FLERR, "Illegal region side: {}", arg[iarg + 1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "move") == 0) {
-      if (iarg + 4 > narg) error->all(FLERR, "Illegal region command");
+      if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "region move", error);
       if (strcmp(arg[iarg + 1], "NULL") != 0) {
         if (strstr(arg[iarg + 1], "v_") != arg[iarg + 1])
-          error->all(FLERR, "Illegal region command");
+          error->all(FLERR, "Illegal region move x displacement variable: {}", arg[iarg + 1]);
         xstr = utils::strdup(&arg[iarg + 1][2]);
       }
       if (strcmp(arg[iarg + 2], "NULL") != 0) {
         if (strstr(arg[iarg + 2], "v_") != arg[iarg + 2])
-          error->all(FLERR, "Illegal region command");
+          error->all(FLERR, "Illegal region move y displacement variable: {}", arg[iarg + 2]);
         ystr = utils::strdup(&arg[iarg + 2][2]);
       }
       if (strcmp(arg[iarg + 3], "NULL") != 0) {
         if (strstr(arg[iarg + 3], "v_") != arg[iarg + 3])
-          error->all(FLERR, "Illegal region command");
+          error->all(FLERR, "Illegal region move z displacement variable: {}", arg[iarg + 3]);
         zstr = utils::strdup(&arg[iarg + 3][2]);
       }
       moveflag = 1;
       iarg += 4;
 
     } else if (strcmp(arg[iarg], "rotate") == 0) {
-      if (iarg + 8 > narg) error->all(FLERR, "Illegal region command");
+      if (iarg + 8 > narg) utils::missing_cmd_args(FLERR, "region rotate", error);
       if (strstr(arg[iarg + 1], "v_") != arg[iarg + 1]) error->all(FLERR, "Illegal region command");
       tstr = utils::strdup(&arg[iarg + 1][2]);
       point[0] = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
@@ -368,15 +368,15 @@ void Region::options(int narg, char **arg)
       iarg += 8;
 
     } else if (strcmp(arg[iarg], "open") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal region command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "region open", error);
       int iface = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
-      if (iface < 1 || iface > 6) error->all(FLERR, "Illegal region command");
+      if (iface < 1 || iface > 6) error->all(FLERR, "Illegal region open face index: {}", iface);
       // additional checks on valid face index are done by region classes
       open_faces[iface - 1] = 1;
       openflag = 1;
       iarg += 2;
     } else
-      error->all(FLERR, "Illegal region command");
+      error->all(FLERR, "Illegal region command argument: {}", arg[iarg]);
   }
 
   // error check
diff --git a/src/region_block.cpp b/src/region_block.cpp
index 36dad4ce84..76c27fbd55 100644
--- a/src/region_block.cpp
+++ b/src/region_block.cpp
@@ -80,8 +80,9 @@ RegBlock::RegBlock(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg)
 
   // error check
 
-  if (xlo > xhi || ylo > yhi || zlo > zhi)
-    error->all(FLERR,"Illegal region block command");
+  if (xlo > xhi) error->all(FLERR,"Illegal region block xlo: {} >= xhi: {}", xlo, xhi);
+  if (ylo > yhi) error->all(FLERR,"Illegal region block ylo: {} >= yhi: {}", ylo, yhi);
+  if (zlo > zhi) error->all(FLERR,"Illegal region block zlo: {} >= zhi: {}", zlo, zhi);
 
   // extent of block
 
diff --git a/src/region_cone.cpp b/src/region_cone.cpp
index b838154034..84da1bae56 100644
--- a/src/region_cone.cpp
+++ b/src/region_cone.cpp
@@ -37,11 +37,12 @@ RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) :
 
   // check open face settings
 
-  if (openflag && (open_faces[3] || open_faces[4] || open_faces[5]))
-    error->all(FLERR,"Invalid region cone open setting");
+  if (openflag)
+    for (int i=3; i<6; i++)
+      if (open_faces[i]) error->all(FLERR,"Illegal region cone open face: {}", i+1);
 
-  if (strcmp(arg[2],"x") != 0 && strcmp(arg[2],"y") && strcmp(arg[2],"z") != 0)
-    error->all(FLERR,"Illegal region cylinder command");
+  if (strcmp(arg[2],"x") != 0 && strcmp(arg[2],"y") != 0 && strcmp(arg[2],"z") != 0)
+    error->all(FLERR,"Illegal region cone axis: {}", arg[2]);
   axis = arg[2][0];
 
   if (axis == 'x') {
diff --git a/src/region_cylinder.cpp b/src/region_cylinder.cpp
index c37bcb4be0..0f7df1e3af 100644
--- a/src/region_cylinder.cpp
+++ b/src/region_cylinder.cpp
@@ -37,11 +37,12 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
 
   // check open face settings
 
-  if (openflag && (open_faces[3] || open_faces[4] || open_faces[5]))
-    error->all(FLERR,"Invalid region cylinder open setting");
+  if (openflag)
+    for (int i=3; i<6; i++)
+      if (open_faces[i]) error->all(FLERR,"Illegal region cylinder open face: {}", i+1);
 
-  if (strcmp(arg[2],"x") != 0 && strcmp(arg[2],"y") && strcmp(arg[2],"z") != 0)
-    error->all(FLERR,"Illegal region cylinder command");
+  if (strcmp(arg[2],"x") != 0 && strcmp(arg[2],"y") != 0 && strcmp(arg[2],"z") != 0)
+    error->all(FLERR,"Illegal region cylinder axis: {}", arg[2]);
   axis = arg[2][0];
 
   if (axis == 'x') {
@@ -170,7 +171,7 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
 
   // error check
 
-  if (radius <= 0.0) error->all(FLERR,"Illegal region cylinder command");
+  if (radius <= 0.0) error->all(FLERR,"Illegal radius {} in region cylinder command", radius);
 
   // extent of cylinder
   // for variable radius, uses initial radius
diff --git a/src/region_ellipsoid.cpp b/src/region_ellipsoid.cpp
index 13b9736f5a..ee622aad85 100644
--- a/src/region_ellipsoid.cpp
+++ b/src/region_ellipsoid.cpp
@@ -101,7 +101,9 @@ RegEllipsoid::RegEllipsoid(LAMMPS *lmp, int narg, char **arg) :
 
   // error check
 
-  if (a < 0.0 || b < 0.0 || c < 0.0) error->all(FLERR, "Illegal region ellipsoid command");
+  if (a < 0.0) error->all(FLERR, "Illegal region ellipsoid a: {}", a);
+  if (b < 0.0) error->all(FLERR, "Illegal region ellipsoid b: {}", b);
+  if (c < 0.0) error->all(FLERR, "Illegal region ellipsoid c: {}", c);
 
   // extent of ellipsoid
   // for variable axes, uses initial axes and origin for variable center
diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp
index 682dd269c0..50c5f9fc68 100644
--- a/src/region_intersect.cpp
+++ b/src/region_intersect.cpp
@@ -27,9 +27,9 @@ RegIntersect::RegIntersect(LAMMPS *lmp, int narg, char **arg) :
 {
   nregion = 0;
 
-  if (narg < 5) error->all(FLERR, "Illegal region command");
+  if (narg < 5) utils::missing_cmd_args(FLERR, "region intersect", error);
   int n = utils::inumeric(FLERR, arg[2], false, lmp);
-  if (n < 2) error->all(FLERR, "Illegal region command");
+  if (n < 2) error->all(FLERR, "Illegal region intersect n: {}", n);
   options(narg - (n + 3), &arg[n + 3]);
 
   // build list of regions to intersect
diff --git a/src/region_plane.cpp b/src/region_plane.cpp
index 2e99e4a0f9..a5163796d0 100644
--- a/src/region_plane.cpp
+++ b/src/region_plane.cpp
@@ -37,7 +37,7 @@ RegPlane::RegPlane(LAMMPS *lmp, int narg, char **arg) :
   // enforce unit normal
 
   double rsq = normal[0]*normal[0] + normal[1]*normal[1] + normal[2]*normal[2];
-  if (rsq == 0.0) error->all(FLERR,"Illegal region plane command");
+  if (rsq == 0.0) error->all(FLERR,"Illegal region plane normal vector: {} {} {}", normal[0], normal[1], normal[2]);
   normal[0] /= sqrt(rsq);
   normal[1] /= sqrt(rsq);
   normal[2] /= sqrt(rsq);
diff --git a/src/region_prism.cpp b/src/region_prism.cpp
index 375bd5ddab..f83da54e34 100644
--- a/src/region_prism.cpp
+++ b/src/region_prism.cpp
@@ -84,23 +84,24 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg)
   // prism cannot be 0 thickness in any dim, else inverse blows up
   // non-zero tilt values cannot be used if either dim is INF on both ends
 
-  if (xlo >= xhi || ylo >= yhi || zlo >= zhi)
-    error->all(FLERR,"Illegal region prism command");
+  if (xlo >= xhi) error->all(FLERR,"Illegal region prism xlo: {} >= xhi: {}", xlo, xhi);
+  if (ylo >= yhi) error->all(FLERR,"Illegal region prism ylo: {} >= yhi: {}", ylo, yhi);
+  if (zlo >= zhi) error->all(FLERR,"Illegal region prism zlo: {} >= zhi: {}", zlo ,zhi);
 
   if (xy != 0.0 && xlo == -BIG && xhi == BIG)
-    error->all(FLERR,"Illegal region prism command");
+    error->all(FLERR,"Illegal region prism non-zero xy tilt with infinite x size");
   if (xy != 0.0 && ylo == -BIG && yhi == BIG)
-    error->all(FLERR,"Illegal region prism command");
+    error->all(FLERR,"Illegal region prism non-zero xy tilt with infinite y size");
 
   if (xz != 0.0 && xlo == -BIG && xhi == BIG)
-    error->all(FLERR,"Illegal region prism command");
+    error->all(FLERR,"Illegal region prism non-zero xz tilt with infinite x size");
   if (xz != 0.0 && zlo == -BIG && zhi == BIG)
-    error->all(FLERR,"Illegal region prism command");
+    error->all(FLERR,"Illegal region prism non-zero xz tilt with infinite z size");
 
   if (yz != 0.0 && ylo == -BIG && yhi == BIG)
-    error->all(FLERR,"Illegal region prism command");
+    error->all(FLERR,"Illegal region prism non-zero yz tilt with infinite y size");
   if (yz != 0.0 && zlo == -BIG && zhi == BIG)
-    error->all(FLERR,"Illegal region prism command");
+    error->all(FLERR,"Illegal region prism non-zero yz tilt with infinite z size");
 
   // extent of prism
 
diff --git a/src/region_sphere.cpp b/src/region_sphere.cpp
index b2c844c986..bbe8400f90 100644
--- a/src/region_sphere.cpp
+++ b/src/region_sphere.cpp
@@ -79,7 +79,7 @@ RegSphere::RegSphere(LAMMPS *lmp, int narg, char **arg) :
 
   // error check
 
-  if (radius < 0.0) error->all(FLERR,"Illegal region sphere command");
+  if (radius < 0.0) error->all(FLERR,"Illegal region sphere radius: {}", radius);
 
   // extent of sphere
   // for variable radius, uses initial radius and origin for variable center
diff --git a/src/region_union.cpp b/src/region_union.cpp
index f4b26ade4d..c14a9ef714 100644
--- a/src/region_union.cpp
+++ b/src/region_union.cpp
@@ -28,9 +28,9 @@ RegUnion::RegUnion(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg),
 {
   nregion = 0;
 
-  if (narg < 5) error->all(FLERR, "Illegal region command");
+  if (narg < 5) utils::missing_cmd_args(FLERR, "region union", error);
   int n = utils::inumeric(FLERR, arg[2], false, lmp);
-  if (n < 2) error->all(FLERR, "Illegal region command");
+  if (n < 2) error->all(FLERR, "Illegal region union n: {}", n);
   options(narg - (n + 3), &arg[n + 3]);
 
   // build list of region indices to union
diff --git a/src/run.cpp b/src/run.cpp
index a026580c83..3a9a4dc32e 100644
--- a/src/run.cpp
+++ b/src/run.cpp
@@ -36,7 +36,7 @@ Run::Run(LAMMPS *lmp) : Command(lmp) {}
 
 void Run::command(int narg, char **arg)
 {
-  if (narg < 1) error->all(FLERR,"Illegal run command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "run", error);
 
   if (domain->box_exist == 0)
     error->all(FLERR,"Run command before simulation box is defined");
@@ -62,25 +62,25 @@ void Run::command(int narg, char **arg)
   int iarg = 1;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"upto") == 0) {
-      if (iarg+1 > narg) error->all(FLERR,"Illegal run command");
+      if (iarg+1 > narg) utils::missing_cmd_args(FLERR, "run upto", error);
       uptoflag = 1;
       iarg += 1;
     } else if (strcmp(arg[iarg],"start") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "run start", error);
       startflag = 1;
       start = utils::bnumeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"stop") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "run stop", error);
       stopflag = 1;
       stop = utils::bnumeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"pre") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "run pre", error);
       preflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"post") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal run command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "run post", error);
       postflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
@@ -89,15 +89,15 @@ void Run::command(int narg, char **arg)
       // set ncommands = 0 if single command and it is "NULL"
 
     } else if (strcmp(arg[iarg],"every") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal run command");
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "run every", error);
       nevery = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nevery <= 0) error->all(FLERR,"Illegal run command");
+      if (nevery <= 0) error->all(FLERR, "Invalid run every argument: {}", nevery);
       first = iarg+2;
       last = narg-1;
       ncommands = last-first + 1;
       if (ncommands == 1 && strcmp(arg[first],"NULL") == 0) ncommands = 0;
       iarg = narg;
-    } else error->all(FLERR,"Illegal run command");
+    } else error->all(FLERR,"Unknown run keyword: {}", arg[iarg]);
   }
 
   // set nsteps as integer, using upto value if specified
@@ -105,12 +105,12 @@ void Run::command(int narg, char **arg)
   int nsteps;
   if (!uptoflag) {
     if (nsteps_input < 0 || nsteps_input > MAXSMALLINT)
-      error->all(FLERR,"Invalid run command N value");
+      error->all(FLERR,"Invalid run command N value: {}", nsteps_input);
     nsteps = static_cast<int> (nsteps_input);
   } else {
     bigint delta = nsteps_input - update->ntimestep;
     if (delta < 0 || delta > MAXSMALLINT)
-      error->all(FLERR,"Invalid run command upto value");
+      error->all(FLERR,"Invalid run command upto value: {}", delta);
     nsteps = static_cast<int> (delta);
   }
 
@@ -118,13 +118,13 @@ void Run::command(int narg, char **arg)
 
   if (startflag) {
     if (start < 0)
-      error->all(FLERR,"Invalid run command start/stop value");
+      error->all(FLERR,"Invalid run command start value: {}", start);
     if (start > update->ntimestep)
       error->all(FLERR,"Run command start value is after start of run");
   }
   if (stopflag) {
     if (stop < 0)
-      error->all(FLERR,"Invalid run command start/stop value");
+      error->all(FLERR,"Invalid run command stop value: {}", stop);
     if (stop < update->ntimestep + nsteps)
       error->all(FLERR,"Run command stop value is before end of run");
   }
diff --git a/src/set.cpp b/src/set.cpp
index 2843281d78..0131b1e16c 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -46,9 +46,9 @@ enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT};
 
 enum{TYPE,TYPE_FRACTION,TYPE_RATIO,TYPE_SUBSET,
      MOLECULE,X,Y,Z,VX,VY,VZ,CHARGE,MASS,SHAPE,LENGTH,TRI,
-     DIPOLE,DIPOLE_RANDOM,SPIN,SPIN_RANDOM,QUAT,QUAT_RANDOM,
-     THETA,THETA_RANDOM,ANGMOM,OMEGA,
-     DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
+     DIPOLE,DIPOLE_RANDOM,SPIN_ATOM,SPIN_RANDOM,SPIN_ELECTRON,RADIUS_ELECTRON,
+     QUAT,QUAT_RANDOM,THETA,THETA_RANDOM,ANGMOM,OMEGA,
+     DIAMETER,RADIUS_ATOM,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
      SPH_E,SPH_CV,SPH_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY,
      SMD_CONTACT_RADIUS,DPDTHETA,EPSILON,IVEC,DVEC,IARRAY,DARRAY};
 
@@ -61,8 +61,8 @@ void Set::command(int narg, char **arg)
   if (domain->box_exist == 0)
     error->all(FLERR,"Set command before simulation box is defined");
   if (atom->natoms == 0)
-    error->all(FLERR,"Set command with no atoms existing");
-  if (narg < 3) error->all(FLERR,"Illegal set command");
+    error->all(FLERR,"Set command on system without atoms");
+  if (narg < 4) error->all(FLERR,"Illegal set command: need at least four arguments");
 
   // style and ID info
 
@@ -71,7 +71,7 @@ void Set::command(int narg, char **arg)
   else if (strcmp(arg[0],"type") == 0) style = TYPE_SELECT;
   else if (strcmp(arg[0],"group") == 0) style = GROUP_SELECT;
   else if (strcmp(arg[0],"region") == 0) style = REGION_SELECT;
-  else error->all(FLERR,"Illegal set command");
+  else error->all(FLERR,"Unknown set command style: {}", arg[0]);
 
   id = utils::strdup(arg[1]);
   select = nullptr;
@@ -91,125 +91,125 @@ void Set::command(int narg, char **arg)
     origarg = iarg;
 
     if (strcmp(arg[iarg],"type") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set type", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       set(TYPE);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"type/fraction") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/fraction", error);
       newtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
       if (newtype <= 0 || newtype > atom->ntypes)
-        error->all(FLERR,"Invalid value in set command");
+        error->all(FLERR,"Invalid type value {} in set type/fraction command", newtype);
       if (fraction < 0.0 || fraction > 1.0)
-        error->all(FLERR,"Invalid value in set command");
+        error->all(FLERR,"Invalid fraction value {} in set type/fraction command", fraction);
       if (ivalue <= 0)
-        error->all(FLERR,"Invalid random number seed in set command");
+        error->all(FLERR,"Invalid random number seed {} in set type/fraction command", ivalue);
       setrandom(TYPE_FRACTION);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"type/ratio") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/ratio", error);
       newtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
       if (newtype <= 0 || newtype > atom->ntypes)
-        error->all(FLERR,"Invalid value in set command");
+        error->all(FLERR,"Invalid type value {} in set type/ratio command", newtype);
       if (fraction < 0.0 || fraction > 1.0)
-        error->all(FLERR,"Invalid value in set command");
+        error->all(FLERR,"Invalid fraction value {} in set type/ratio command", fraction);
       if (ivalue <= 0)
-        error->all(FLERR,"Invalid random number seed in set command");
+        error->all(FLERR,"Invalid random number seed {} in set type/ratio command", ivalue);
       setrandom(TYPE_RATIO);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"type/subset") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/subset", error);
       newtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       nsubset = utils::bnumeric(FLERR,arg[iarg+2],false,lmp);
       ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
       if (newtype <= 0 || newtype > atom->ntypes)
-        error->all(FLERR,"Invalid value in set command");
+        error->all(FLERR,"Invalid type value {} in set type/subset command", newtype);
       if (nsubset < 0)
-        error->all(FLERR,"Invalid value in set command");
+        error->all(FLERR,"Invalid subset size {} in set type/subset command", nsubset);
       if (ivalue <= 0)
-        error->all(FLERR,"Invalid random number seed in set command");
+        error->all(FLERR,"Invalid random number seed {} in set type/subset command", ivalue);
       setrandom(TYPE_SUBSET);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"mol") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set mol", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->molecule_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(MOLECULE);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"x") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set x", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(X);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"y") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set y", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(Y);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"z") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set z", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(Z);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"vx") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set vx", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(VX);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"vy") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set vy", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(VY);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"vz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set vz", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       set(VZ);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"charge") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set charge", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->q_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(CHARGE);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"mass") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set mass", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->rmass_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(MASS);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"shape") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set shape", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
@@ -217,30 +217,30 @@ void Set::command(int narg, char **arg)
       if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3);
       else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (!atom->ellipsoid_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(SHAPE);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"length") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set length", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->line_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(LENGTH);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"tri") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set tri", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->tri_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(TRI);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"dipole") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set dipole", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
@@ -248,16 +248,16 @@ void Set::command(int narg, char **arg)
       if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3);
       else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (!atom->mu_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(DIPOLE);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"dipole/random") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "set dipole/random", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       dvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       if (!atom->mu_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0)
         error->all(FLERR,"Invalid random number seed in set command");
       if (dvalue <= 0.0)
@@ -265,8 +265,10 @@ void Set::command(int narg, char **arg)
       setrandom(DIPOLE_RANDOM);
       iarg += 3;
 
-    } else if (strcmp(arg[iarg],"spin") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+    } else if ((strcmp(arg[iarg],"spin") == 0) || (strcmp(arg[iarg],"spin/atom") == 0)) {
+      if ((strcmp(arg[iarg],"spin") == 0) && (comm->me == 0))
+        error->warning(FLERR, "Set attribute spin is deprecated. Please use spin/atom instead.");
+      if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "set spin/atom", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
@@ -275,26 +277,52 @@ void Set::command(int narg, char **arg)
       else yvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (utils::strmatch(arg[iarg+4],"^v_")) varparse(arg[iarg+4],4);
       else zvalue = utils::numeric(FLERR,arg[iarg+4],false,lmp);
+      if ((xvalue == 0.0) && (yvalue == 0.0) && (zvalue == 0.0))
+        error->all(FLERR,"At least one spin vector component must be non-zero");
       if (!atom->sp_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
-      set(SPIN);
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
+      if (dvalue <= 0.0)
+        error->all(FLERR,"Invalid spin magnitude {} in set {} command", dvalue, arg[iarg]);
+      set(SPIN_ATOM);
       iarg += 5;
 
-    } else if (strcmp(arg[iarg],"spin/random") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal set command");
+    } else if ((strcmp(arg[iarg],"spin/random") == 0) ||
+               (strcmp(arg[iarg],"spin/atom/random") == 0)) {
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "set spin/atom/random", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       dvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
+      if ((strcmp(arg[iarg],"spin/random") == 0) && (comm->me == 0))
+        error->warning(FLERR, "Set attribute spin/random is deprecated. "
+                       "Please use spin/atom/random instead.");
       if (!atom->sp_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0)
-        error->all(FLERR,"Invalid random number seed in set command");
+        error->all(FLERR,"Invalid random number seed {} in set {} command", ivalue, arg[iarg]);
       if (dvalue <= 0.0)
-        error->all(FLERR,"Invalid dipole length in set command");
+        error->all(FLERR,"Invalid spin magnitude {} in set {} command", dvalue, arg[iarg]);
       setrandom(SPIN_RANDOM);
       iarg += 3;
 
+    } else if (strcmp(arg[iarg],"radius/electron") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set radius/electron", error);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
+      else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
+      if (!atom->eradius_flag)
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
+      set(RADIUS_ELECTRON);
+      iarg += 2;
+
+    } else if (strcmp(arg[iarg],"spin/electron") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set spin/electron", error);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
+      else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
+      if (!atom->spin_flag)
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
+      set(SPIN_ELECTRON);
+      iarg += 2;
+
     } else if (strcmp(arg[iarg],"quat") == 0) {
-      if (iarg+5 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "set quat", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
@@ -304,41 +332,41 @@ void Set::command(int narg, char **arg)
       if (utils::strmatch(arg[iarg+4],"^v_")) varparse(arg[iarg+4],4);
       else wvalue = utils::numeric(FLERR,arg[iarg+4],false,lmp);
       if (!atom->ellipsoid_flag && !atom->tri_flag && !atom->body_flag && !atom->quat_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(QUAT);
       iarg += 5;
 
     } else if (strcmp(arg[iarg],"quat/random") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set quat/random", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->ellipsoid_flag && !atom->tri_flag && !atom->body_flag && !atom->quat_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0)
         error->all(FLERR,"Invalid random number seed in set command");
       setrandom(QUAT_RANDOM);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"theta") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set theta", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = DEG2RAD * utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->line_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(THETA);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"theta/random") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set theta/random", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->line_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0)
         error->all(FLERR,"Invalid random number seed in set command");
       set(THETA_RANDOM);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"angmom") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set angmom", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
@@ -346,12 +374,12 @@ void Set::command(int narg, char **arg)
       if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3);
       else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (!atom->angmom_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(ANGMOM);
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"omega") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set omega", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
@@ -359,26 +387,35 @@ void Set::command(int narg, char **arg)
       if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3);
       else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       if (!atom->omega_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(OMEGA);
       iarg += 4;
 
-    } else if (strcmp(arg[iarg],"diameter") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+    } else if (strcmp(arg[iarg],"radius/atom") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set radius/atom", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->radius_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
+      set(RADIUS_ATOM);
+      iarg += 2;
+
+    } else if (strcmp(arg[iarg],"diameter") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set diameter", error);
+      if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
+      else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
+      if (!atom->radius_flag)
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(DIAMETER);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"density") == 0 ||
                (strcmp(arg[iarg],"density/disc") == 0)) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set density", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->rmass_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (dvalue <= 0.0) error->all(FLERR,"Invalid density in set command");
       discflag = 0;
       if (strcmp(arg[iarg],"density/disc") == 0) {
@@ -390,17 +427,17 @@ void Set::command(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"volume") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set volume", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->vfrac_flag)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (dvalue <= 0.0) error->all(FLERR,"Invalid volume in set command");
       set(VOLUME);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"image") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set image", error);
       ximageflag = yimageflag = zimageflag = 0;
       if (strcmp(arg[iarg+1],"NULL") != 0) {
         ximageflag = 1;
@@ -430,74 +467,74 @@ void Set::command(int narg, char **arg)
       iarg += 4;
 
     } else if (strcmp(arg[iarg],"bond") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set bond", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->avec->bonds_allow == 0)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0 || ivalue > atom->nbondtypes)
         error->all(FLERR,"Invalid value in set command");
       topology(BOND);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"angle") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set angle", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->avec->angles_allow == 0)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0 || ivalue > atom->nangletypes)
         error->all(FLERR,"Invalid value in set command");
       topology(ANGLE);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"dihedral") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set dihedral", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->avec->dihedrals_allow == 0)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0 || ivalue > atom->ndihedraltypes)
         error->all(FLERR,"Invalid value in set command");
       topology(DIHEDRAL);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"improper") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set improper", error);
       ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->avec->impropers_allow == 0)
-        error->all(FLERR,"Cannot set this attribute for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       if (ivalue <= 0 || ivalue > atom->nimpropertypes)
         error->all(FLERR,"Invalid value in set command");
       topology(IMPROPER);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"sph/e") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set sph/e", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->esph_flag)
-        error->all(FLERR,"Cannot set meso/e for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(SPH_E);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"sph/cv") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set sph/cv", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->cv_flag)
-            error->all(FLERR,"Cannot set meso/cv for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(SPH_CV);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"sph/rho") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set sph/rho", error);
       if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (!atom->rho_flag)
-        error->all(FLERR,"Cannot set meso/rho for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(SPH_RHO);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"edpd/temp") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set edpd/temp", error);
       if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
       else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else {
@@ -505,12 +542,12 @@ void Set::command(int narg, char **arg)
         if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
       }
       if (!atom->edpd_flag)
-        error->all(FLERR,"Cannot set edpd/temp for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(EDPD_TEMP);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"edpd/cv") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set edpd/cv", error);
       if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
       else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else {
@@ -518,12 +555,12 @@ void Set::command(int narg, char **arg)
         if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
       }
       if (!atom->edpd_flag)
-        error->all(FLERR,"Cannot set edpd/cv for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(EDPD_CV);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"cc") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "set cc", error);
       if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
       else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else {
@@ -532,31 +569,30 @@ void Set::command(int narg, char **arg)
         if (cc_index < 1) error->all(FLERR,"Illegal set command");
       }
       if (!atom->tdpd_flag)
-        error->all(FLERR,"Cannot set cc for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(CC);
       iarg += 3;
 
     } else if (strcmp(arg[iarg],"smd/mass/density") == 0) {
-          if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+          if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set smd/mass/density", error);
           if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
           else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
           if (!atom->smd_flag)
-            error->all(FLERR,"Cannot set smd/mass/density for this atom style");
+            error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
           set(SMD_MASS_DENSITY);
           iarg += 2;
 
     } else if (strcmp(arg[iarg],"smd/contact/radius") == 0) {
-          if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+          if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set smd/contact/radius", error);
           if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
           else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
           if (!atom->smd_flag)
-            error->all(FLERR,"Cannot set smd/contact/radius "
-                       "for this atom style");
+            error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
           set(SMD_CONTACT_RADIUS);
           iarg += 2;
 
     } else if (strcmp(arg[iarg],"dpd/theta") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set dpd/theta", error);
       if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
       else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else {
@@ -564,12 +600,12 @@ void Set::command(int narg, char **arg)
         if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
       }
       if (!atom->dpd_flag)
-        error->all(FLERR,"Cannot set dpd/theta for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(DPDTHETA);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"epsilon") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set epsilon", error);
       if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0;
       else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
       else {
@@ -577,7 +613,7 @@ void Set::command(int narg, char **arg)
         if (dvalue < 0.0) error->all(FLERR,"Illegal set command");
       }
       if (!atom->dielectric_flag)
-        error->all(FLERR,"Cannot set epsilon for this atom style");
+        error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
       set(EPSILON);
       iarg += 2;
 
@@ -588,16 +624,17 @@ void Set::command(int narg, char **arg)
       int flag,cols;
       ArgInfo argi(arg[iarg],ArgInfo::DNAME|ArgInfo::INAME);
       const char *pname = argi.get_name();
-      if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set", error);
       index_custom = atom->find_custom(argi.get_name(),flag,cols);
-      if (index_custom < 0) error->all(FLERR,"Custom property {} does not exist",pname);
+      if (index_custom < 0)
+        error->all(FLERR,"Set keyword or custom property {} does not exist",pname);
 
       switch (argi.get_type()) {
 
       case ArgInfo::INAME:
         if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
         else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-        if (flag != 0) error->all(FLERR,"Custom property {} is not integer",pname);
+        if (flag != 0) error->all(FLERR,"Set command custom property {} is not integer",pname);
 
         if (argi.get_dim() == 0) {
           if (cols > 0)
@@ -621,14 +658,15 @@ void Set::command(int narg, char **arg)
 
         if (argi.get_dim() == 0) {
           if (cols > 0)
-            error->all(FLERR,"Set command custom floating-point property is not a vector");
+            error->all(FLERR,"Set command custom double property {} is not a vector",pname);
           set(DVEC);
         } else if (argi.get_dim() == 1) {
           if (cols == 0)
-            error->all(FLERR,"Set command custom floating-point property is not an array");
+            error->all(FLERR,"Set command custom double property {} is not an array",pname);
           icol_custom = argi.get_index1();
           if (icol_custom <= 0 || icol_custom > cols)
-            error->all(FLERR,"Set command per-atom custom integer array is accessed out-of-range");
+            error->all(FLERR,"Set command per-atom custom double array {} is "
+                       "accessed out-of-range",pname);
           set(DARRAY);
         } else error->all(FLERR,"Illegal set command");
         break;
@@ -657,8 +695,8 @@ void Set::command(int narg, char **arg)
 
   // free local memory
 
-  delete [] id;
-  delete [] select;
+  delete[] id;
+  delete[] select;
 }
 
 /* ----------------------------------------------------------------------
@@ -668,7 +706,7 @@ void Set::command(int narg, char **arg)
 
 void Set::selection(int n)
 {
-  delete [] select;
+  delete[] select;
   select = new int[n];
   int nlo,nhi;
 
@@ -704,7 +742,7 @@ void Set::selection(int n)
 
   } else if (style == GROUP_SELECT) {
     int igroup = group->find(id);
-    if (igroup == -1) error->all(FLERR,"Could not find set group ID");
+    if (igroup == -1) error->all(FLERR,"Could not find set group ID {}", id);
     int groupbit = group->bitmask[igroup];
 
     int *mask = atom->mask;
@@ -780,10 +818,10 @@ void Set::set(int keyword)
 
   // loop over selected atoms
 
-  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  auto avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  auto avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-  auto avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  auto avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  auto avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+  auto avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
   int nlocal = atom->nlocal;
   for (int i = 0; i < nlocal; i++) {
@@ -937,7 +975,9 @@ void Set::set(int keyword)
 
     // set magnetic moments
 
-    else if (keyword == SPIN) {
+    else if (keyword == SPIN_ATOM) {
+      if (dvalue < 0.0)
+        error->one(FLERR,"Incorrect value for atomic spin magnitude: {}", dvalue);
       double **sp = atom->sp;
       double inorm = 1.0/sqrt(xvalue*xvalue+yvalue*yvalue+zvalue*zvalue);
       sp[i][0] = inorm*xvalue;
@@ -946,6 +986,23 @@ void Set::set(int keyword)
       sp[i][3] = dvalue;
     }
 
+    // set electron radius
+
+    else if (keyword == RADIUS_ELECTRON) {
+      atom->eradius[i] = dvalue;
+      if (dvalue < 0.0)
+        error->one(FLERR,"Incorrect value for electron radius: {}", dvalue);
+    }
+
+    // set electron spin
+
+    else if (keyword == SPIN_ELECTRON) {
+      if ((dvalue == -1) || (dvalue == 1) || (dvalue == 0) || (dvalue == 2) || (dvalue == 3))
+        atom->spin[i] = (int)dvalue;
+      else
+        error->one(FLERR,"Incorrect value for electron spin: {}", dvalue);
+    }
+
     // set quaternion orientation of ellipsoid or tri or body particle or sphere/bpm
     // enforce quat rotation vector in z dir for 2d systems
 
@@ -1096,10 +1153,10 @@ void Set::setrandom(int keyword)
 {
   int i;
 
-  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  auto avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  auto avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-  auto avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  auto avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  auto avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+  auto avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
   double **x = atom->x;
   int seed = ivalue;
@@ -1457,9 +1514,9 @@ void Set::varparse(const char *name, int m)
   int ivar = input->variable->find(name+2);
 
   if (ivar < 0)
-    error->all(FLERR,"Variable name for set command does not exist");
+    error->all(FLERR,"Variable name {} for set command does not exist", name);
   if (!input->variable->atomstyle(ivar))
-    error->all(FLERR,"Variable for set command is invalid style");
+    error->all(FLERR,"Variable {} for set command is invalid style", name);
 
   if (m == 1) {
     varflag1 = 1; ivar1 = ivar;
diff --git a/src/special.cpp b/src/special.cpp
index a7153b99d9..76091d10af 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -857,10 +857,10 @@ void Special::combine()
     utils::logmesg(lmp,"{:>6} = max # of special neighbors\n",atom->maxspecial);
 
   if (lmp->kokkos) {
-    auto  atomKK = dynamic_cast<AtomKokkos*>( atom);
+    auto  atomKK = dynamic_cast<AtomKokkos*>(atom);
     atomKK->modified(Host,SPECIAL_MASK);
     atomKK->sync(Device,SPECIAL_MASK);
-    auto  memoryKK = dynamic_cast<MemoryKokkos*>( memory);
+    auto  memoryKK = dynamic_cast<MemoryKokkos*>(memory);
     memoryKK->grow_kokkos(atomKK->k_special,atom->special,
                         atom->nmax,atom->maxspecial,"atom:special");
     atomKK->modified(Device,SPECIAL_MASK);
diff --git a/src/special.h b/src/special.h
index f344eac3ca..49be187ec4 100644
--- a/src/special.h
+++ b/src/special.h
@@ -28,7 +28,7 @@ class Special : protected Pointers {
   int me, nprocs;
   int maxall;
   int onefive_flag;
-  tagint **onetwo,**onethree,**onefour,**onefive;
+  tagint **onetwo, **onethree, **onefour, **onefive;
 
   // data used by rendezvous callback methods
 
diff --git a/src/thermo.cpp b/src/thermo.cpp
index c3cd5adcf5..518deab618 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -498,14 +498,14 @@ bigint Thermo::lost_check()
 
 void Thermo::modify_params(int narg, char **arg)
 {
-  if (narg == 0) error->all(FLERR, "Illegal thermo_modify command");
+  if (narg == 0) utils::missing_cmd_args(FLERR, "thermo_modify", error);
 
   modified = 1;
 
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg], "temp") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify temp", error);
       if (index_temp < 0) error->all(FLERR, "Thermo style does not use temp");
       delete[] id_compute[index_temp];
       id_compute[index_temp] = utils::strdup(arg[iarg + 1]);
@@ -540,7 +540,7 @@ void Thermo::modify_params(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "press") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify press", error);
       if (index_press_scalar < 0 && index_press_vector < 0)
         error->all(FLERR, "Thermo style does not use press");
 
@@ -563,7 +563,7 @@ void Thermo::modify_params(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "lost") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify lost", error);
       if (strcmp(arg[iarg + 1], "ignore") == 0)
         lostflag = Thermo::IGNORE;
       else if (strcmp(arg[iarg + 1], "warn") == 0)
@@ -571,11 +571,11 @@ void Thermo::modify_params(int narg, char **arg)
       else if (strcmp(arg[iarg + 1], "error") == 0)
         lostflag = Thermo::ERROR;
       else
-        error->all(FLERR, "Illegal thermo_modify command");
+        error->all(FLERR, "Unknown thermo_modify lost argument: {}", arg[iarg + 1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "lost/bond") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify lost/bond", error);
       if (strcmp(arg[iarg + 1], "ignore") == 0)
         lostbond = Thermo::IGNORE;
       else if (strcmp(arg[iarg + 1], "warn") == 0)
@@ -583,11 +583,11 @@ void Thermo::modify_params(int narg, char **arg)
       else if (strcmp(arg[iarg + 1], "error") == 0)
         lostbond = Thermo::ERROR;
       else
-        error->all(FLERR, "Illegal thermo_modify command");
+        error->all(FLERR, "Unknown thermo_modify lost/bond argument: {}", arg[iarg + 1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "warn") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify warn", error);
       if (strcmp(arg[iarg + 1], "ignore") == 0)
         error->set_maxwarn(-1);
       else if (strcmp(arg[iarg + 1], "always") == 0)
@@ -604,18 +604,18 @@ void Thermo::modify_params(int narg, char **arg)
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "norm") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify norm", error);
       normuserflag = 1;
       normuser = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "flush") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify flush", error);
       flushflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "line") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify line", error);
       if (strcmp(arg[iarg + 1], "one") == 0)
         lineflag = ONELINE;
       else if (strcmp(arg[iarg + 1], "multi") == 0)
@@ -623,16 +623,16 @@ void Thermo::modify_params(int narg, char **arg)
       else if (strcmp(arg[iarg + 1], "yaml") == 0)
         lineflag = YAMLLINE;
       else
-        error->all(FLERR, "Illegal thermo_modify command");
+        error->all(FLERR, "Unknown thermo_modify line argument: {}", arg[iarg + 1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "colname") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify colname", error);
       if (strcmp(arg[iarg + 1], "default") == 0) {
-        for (auto item : keyword_user) item.clear();
+        for (auto &item : keyword_user) item.clear();
         iarg += 2;
       } else {
-        if (iarg + 3 > narg) error->all(FLERR, "Illegal thermo_modify command");
+        if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "thermo_modify colname", error);
         int icol = -1;
         if (utils::is_integer(arg[iarg + 1])) {
           icol = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
@@ -646,24 +646,24 @@ void Thermo::modify_params(int narg, char **arg)
           }
         }
         if ((icol < 0) || (icol >= nfield_initial))
-          error->all(FLERR, "Illegal thermo_modify command");
+          error->all(FLERR, "Invalid thermo_modify colname argument: {}", arg[iarg + 1]);
         keyword_user[icol] = arg[iarg + 2];
         iarg += 3;
       }
     } else if (strcmp(arg[iarg], "format") == 0) {
-      if (iarg + 2 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify format", error);
 
       if (strcmp(arg[iarg + 1], "none") == 0) {
         format_line_user.clear();
         format_int_user.clear();
         format_bigint_user.clear();
         format_float_user.clear();
-        for (auto item : format_column_user) item.clear();
+        for (auto &item : format_column_user) item.clear();
         iarg += 2;
         continue;
       }
 
-      if (iarg + 3 > narg) error->all(FLERR, "Illegal thermo_modify command");
+      if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "thermo_modify format", error);
 
       if (strcmp(arg[iarg + 1], "line") == 0) {
         format_line_user = arg[iarg + 2];
@@ -692,13 +692,13 @@ void Thermo::modify_params(int narg, char **arg)
           }
         }
         if (icol < 0 || icol >= nfield_initial + 1)
-          error->all(FLERR, "Illegal thermo_modify command");
+          error->all(FLERR, "Invalid thermo_modify format argument: {}", arg[iarg + 1]);
         format_column_user[icol] = arg[iarg + 2];
       }
       iarg += 3;
 
     } else
-      error->all(FLERR, "Illegal thermo_modify command");
+      error->all(FLERR, "Unknown thermo_modify keyword: {}", arg[iarg]);
   }
 }
 
@@ -747,7 +747,7 @@ void Thermo::allocate()
 
   int i = 0;
   key2col.clear();
-  for (auto item : utils::split_words(line)) { key2col[item] = i++; }
+  for (const auto &item : utils::split_words(line)) { key2col[item] = i++; }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/utils.cpp b/src/utils.cpp
index eb9e48985a..6483997dc9 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -20,6 +20,7 @@
 #include "fix.h"
 #include "fmt/chrono.h"
 #include "input.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "text_file_reader.h"
@@ -766,6 +767,34 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
   return newarg;
 }
 
+static const char *labeltypes[] = {"Atom", "Bond", "Angle", "Dihedral", "Improper"};
+
+/* -------------------------------------------------------------------------
+   Expand type string to numeric string from labelmap.
+   Return copy of expanded type or null pointer.
+------------------------------------------------------------------------- */
+
+char *utils::expand_type(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp)
+{
+  if (!lmp) return nullptr;
+  if (!lmp->atom->labelmapflag) return nullptr;
+
+  const std::string typestr = utils::utf8_subst(utils::trim(str));
+  if (is_type(typestr) == 1) {
+    if (!lmp->atom->labelmapflag)
+      lmp->error->all(file, line, "{} type string {} cannot be used without a labelmap",
+                      labeltypes[mode], typestr);
+
+    int type = lmp->atom->lmap->find(typestr, mode);
+    if (type == -1)
+      lmp->error->all(file, line, "{} type string {} not found in labelmap", labeltypes[mode],
+                      typestr);
+
+    return utils::strdup(std::to_string(type));
+  } else
+    return nullptr;
+}
+
 /* ----------------------------------------------------------------------
    Make copy of string in new storage. Works like the (non-portable)
    C-style strdup() but also accepts a C++ string as argument.
@@ -1100,7 +1129,7 @@ bool utils::is_integer(const std::string &str)
 {
   if (str.empty()) return false;
 
-  for (auto c : str) {
+  for (const auto &c : str) {
     if (isdigit(c) || c == '-' || c == '+') continue;
     return false;
   }
@@ -1115,7 +1144,7 @@ bool utils::is_double(const std::string &str)
 {
   if (str.empty()) return false;
 
-  for (auto c : str) {
+  for (const auto &c : str) {
     if (isdigit(c)) continue;
     if (c == '-' || c == '+' || c == '.') continue;
     if (c == 'e' || c == 'E') continue;
@@ -1132,13 +1161,43 @@ bool utils::is_id(const std::string &str)
 {
   if (str.empty()) return false;
 
-  for (auto c : str) {
+  for (const auto &c : str) {
     if (isalnum(c) || (c == '_')) continue;
     return false;
   }
   return true;
 }
 
+/* ----------------------------------------------------------------------
+   Check whether string is a valid type or type label string
+------------------------------------------------------------------------- */
+
+int utils::is_type(const std::string &str)
+{
+  if (str.empty()) return -1;
+
+  bool numeric = true;
+  int nstar = 0;
+  for (const auto &c : str) {
+    if (isdigit(c)) continue;
+    if (c == '*') {
+      ++nstar;
+      continue;
+    }
+    numeric = false;
+  }
+  if (numeric && (nstar < 2)) return 0;
+
+  // TODO: the first two checks below are not really needed with this function.
+  // If a type label has at least one character that is not a digit or '*'
+  // it can be identified by this function as type label due to the check above.
+  // Whitespace and multi-byte characters are not allowed.
+  if (isdigit(str[0]) || (str[0] == '*') || (str[0] == '#')) return -1;
+  if (str.find_first_of(" \t\r\n\f") != std::string::npos) return -1;
+  if (has_utf8(utf8_subst(str))) return -1;
+  return 1;
+}
+
 /* ----------------------------------------------------------------------
    try to find potential file as specified by name
    search current directory and the LAMMPS_POTENTIALS directory if
@@ -1516,8 +1575,8 @@ static int re_matchp(const char *text, re_t pattern, int *matchlen);
 
 /* Definitions: */
 
-#define MAX_REGEXP_OBJECTS 30 /* Max number of regex symbols in expression. */
-#define MAX_CHAR_CLASS_LEN 40 /* Max length of character-class buffer in.   */
+#define MAX_REGEXP_OBJECTS 256 /* Max number of regex symbols in expression. */
+#define MAX_CHAR_CLASS_LEN 256 /* Max length of character-class buffer in.   */
 
 enum {
   RX_UNUSED,
diff --git a/src/utils.h b/src/utils.h
index a88244b694..28f48d1ab2 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
@@ -359,6 +359,24 @@ namespace utils {
   int expand_args(const char *file, int line, int narg, char **arg, int mode, char **&earg,
                   LAMMPS *lmp);
 
+  /*! Expand type label string into its equivalent numeric type
+   *
+   *  This function checks if a given string may be a type label and
+   *  then searches the labelmap type indicated by the *mode* argument
+   *  for the corresponding numeric type.  If this is found a copy of
+   *  the numeric type string is made and returned. Otherwise a null
+   *  pointer is returned.
+   *  If a string is returned, the calling code must free it with delete[].
+   *
+   * \param file  name of source file for error message
+   * \param line  line number in source file for error message
+   * \param str   type string to be expanded
+   * \param mode  select labelmap using constants from Atom class
+   * \param lmp   pointer to top-level LAMMPS class instance
+   * \return      pointer to expanded string or null pointer */
+
+  char *expand_type(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp);
+
   /*! Make C-style copy of string in new storage
    *
    * This allocates a storage buffer and copies the C-style or
@@ -544,6 +562,19 @@ namespace utils {
 
   bool is_id(const std::string &str);
 
+  /*! Check if string is a valid type label, or numeric type, or numeric type range.
+   * Numeric type or type range may only contain digits or the '*' character.
+   * Type label strings may not contain a digit, or a '*', or a '#' character as the
+   * first character to distinguish them from comments and numeric types or type ranges.
+   * They also may not contain any whitespace. If the string is a valid numeric type
+   * or type range the function returns 0, if it is a valid type label the function
+   * returns 1, otherwise it returns -1.
+   *
+   * \param str string that should be checked
+   * \return 0, 1, or -1, depending on whether the string is valid numeric type, valid type label or neither, respectively */
+
+  int is_type(const std::string &str);
+
   /*! Determine full path of potential file. If file is not found in current directory,
    *  search directories listed in LAMMPS_POTENTIALS environment variable
    *
diff --git a/src/variable.cpp b/src/variable.cpp
index 84ab0d69ae..83280bcc67 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -20,10 +20,11 @@
 #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"
+#include "label_map.h"
 #include "library.h"
 #include "lmppython.h"
 #include "math_const.h"
@@ -162,7 +163,7 @@ Variable::~Variable()
 
 void Variable::set(int narg, char **arg)
 {
-  if (narg < 2) error->all(FLERR,"Illegal variable command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "variable", error);
 
   int replaceflag = 0;
 
@@ -170,7 +171,8 @@ void Variable::set(int narg, char **arg)
   // doesn't matter if variable no longer exists
 
   if (strcmp(arg[1],"delete") == 0) {
-    if (narg != 2) error->all(FLERR,"Illegal variable command");
+    if (narg != 2)
+      error->all(FLERR,"Illegal variable delete command: expected 2 arguments but found {}", narg);
     if (find(arg[0]) >= 0) remove(find(arg[0]));
     return;
 
@@ -178,7 +180,7 @@ void Variable::set(int narg, char **arg)
   // num = listed args, which = 1st value, data = copied args
 
   } else if (strcmp(arg[1],"index") == 0) {
-    if (narg < 3) error->all(FLERR,"Illegal variable command");
+    if (narg < 3) utils::missing_cmd_args(FLERR, "variable index", error);
     if (find(arg[0]) >= 0) return;
     if (nvar == maxvar) grow();
     style[nvar] = INDEX;
@@ -193,6 +195,7 @@ void Variable::set(int narg, char **arg)
   // 2 args + pad: num = N2, which = N1, data = single string
 
   } else if (strcmp(arg[1],"loop") == 0) {
+    if (narg < 3) utils::missing_cmd_args(FLERR, "variable loop", error);
     if (find(arg[0]) >= 0) return;
     if (nvar == maxvar) grow();
     style[nvar] = LOOP;
@@ -200,7 +203,7 @@ void Variable::set(int narg, char **arg)
     if (narg == 3 || (narg == 4 && strcmp(arg[3],"pad") == 0)) {
       nfirst = 1;
       nlast = utils::inumeric(FLERR,arg[2],false,lmp);
-      if (nlast <= 0) error->all(FLERR,"Illegal variable command");
+      if (nlast <= 0) error->all(FLERR, "Invalid variable loop argument: {}", nlast);
       if (narg == 4 && strcmp(arg[3],"pad") == 0) {
         pad[nvar] = fmt::format("{}",nlast).size();
       } else pad[nvar] = 0;
@@ -208,11 +211,11 @@ void Variable::set(int narg, char **arg)
       nfirst = utils::inumeric(FLERR,arg[2],false,lmp);
       nlast = utils::inumeric(FLERR,arg[3],false,lmp);
       if (nfirst > nlast || nlast < 0)
-        error->all(FLERR,"Illegal variable command");
+        error->all(FLERR,"Illegal variable loop command: {} > {}", nfirst,nlast);
       if (narg == 5 && strcmp(arg[4],"pad") == 0) {
         pad[nvar] = fmt::format("{}",nlast).size();
       } else pad[nvar] = 0;
-    } else error->all(FLERR,"Illegal variable command");
+    } else error->all(FLERR,"Illegal variable loop command: too much arguments");
     num[nvar] = nlast;
     which[nvar] = nfirst-1;
     data[nvar] = new char*[1];
@@ -223,7 +226,7 @@ void Variable::set(int narg, char **arg)
   // error check that num = # of worlds in universe
 
   } else if (strcmp(arg[1],"world") == 0) {
-    if (narg < 3) error->all(FLERR,"Illegal variable command");
+    if (narg < 3) utils::missing_cmd_args(FLERR, "variable world", error);
     if (find(arg[0]) >= 0) return;
     if (nvar == maxvar) grow();
     style[nvar] = WORLD;
@@ -244,7 +247,7 @@ void Variable::set(int narg, char **arg)
 
   } else if (strcmp(arg[1],"universe") == 0 || strcmp(arg[1],"uloop") == 0) {
     if (strcmp(arg[1],"universe") == 0) {
-      if (narg < 3) error->all(FLERR,"Illegal variable command");
+      if (narg < 3) utils::missing_cmd_args(FLERR, "variable universe", error);
       if (find(arg[0]) >= 0) return;
       if (nvar == maxvar) grow();
       style[nvar] = UNIVERSE;
@@ -253,8 +256,10 @@ void Variable::set(int narg, char **arg)
       data[nvar] = new char*[num[nvar]];
       copy(num[nvar],&arg[2],data[nvar]);
     } else if (strcmp(arg[1],"uloop") == 0) {
-      if (narg < 3 || narg > 4 || (narg == 4 && strcmp(arg[3],"pad") != 0))
-        error->all(FLERR,"Illegal variable command");
+      if (narg < 3 || narg > 4)
+        error->all(FLERR,"Illegal variable command: expected 3 or 4 arguments but found {}", narg);
+      if (narg == 4 && strcmp(arg[3],"pad") != 0)
+        error->all(FLERR, "Invalid variable uloop argument: {}", arg[3]);
       if (find(arg[0]) >= 0) return;
       if (nvar == maxvar) grow();
       style[nvar] = ULOOP;
@@ -292,7 +297,7 @@ void Variable::set(int narg, char **arg)
   // data = 1 value, string to eval
 
   } else if (strcmp(arg[1],"string") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
 
     int maxcopy = strlen(arg[2]) + 1;
     int maxwork = maxcopy;
@@ -326,7 +331,7 @@ void Variable::set(int narg, char **arg)
   // data = 1 value, string to eval
 
   } else if (strcmp(arg[1],"getenv") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     if (find(arg[0]) >= 0) {
       if (style[find(arg[0])] != GETENV)
         error->all(FLERR,"Cannot redefine variable as a different style");
@@ -346,7 +351,7 @@ void Variable::set(int narg, char **arg)
   // data = 1 value, string to eval
 
   } else if (strcmp(arg[1],"file") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     if (find(arg[0]) >= 0) return;
     if (nvar == maxvar) grow();
     style[nvar] = SCALARFILE;
@@ -364,7 +369,7 @@ void Variable::set(int narg, char **arg)
   // data = nullptr
 
   } else if (strcmp(arg[1],"atomfile") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     if (find(arg[0]) >= 0) return;
     if (nvar == maxvar) grow();
     style[nvar] = ATOMFILE;
@@ -384,7 +389,7 @@ void Variable::set(int narg, char **arg)
   //   3rd is filled on retrieval
 
   } else if (strcmp(arg[1],"format") == 0) {
-    if (narg != 4) error->all(FLERR,"Illegal variable command");
+    if (narg != 4) error->all(FLERR,"Illegal variable command: expected 4 arguments but found {}", narg);
     if (find(arg[0]) >= 0) return;
     if (nvar == maxvar) grow();
     style[nvar] = FORMAT;
@@ -404,7 +409,7 @@ void Variable::set(int narg, char **arg)
   // data = 2 values, 1st is string to eval, 2nd is filled on retrieval
 
   } else if (strcmp(arg[1],"equal") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     int ivar = find(arg[0]);
     if (ivar >= 0) {
       if (style[ivar] != EQUAL)
@@ -430,7 +435,7 @@ void Variable::set(int narg, char **arg)
   // data = 1 value, string to eval
 
   } else if (strcmp(arg[1],"atom") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     int ivar = find(arg[0]);
     if (ivar >= 0) {
       if (style[ivar] != ATOM)
@@ -454,7 +459,7 @@ void Variable::set(int narg, char **arg)
   // data = 1 value, string to eval
 
   } else if (strcmp(arg[1],"vector") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     int ivar = find(arg[0]);
     if (ivar >= 0) {
       if (style[ivar] != VECTOR)
@@ -478,7 +483,7 @@ void Variable::set(int narg, char **arg)
   // data = 2 values, 1st is Python func to invoke, 2nd is filled by invoke
 
   } else if (strcmp(arg[1],"python") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     if (!python->is_enabled())
       error->all(FLERR,"LAMMPS is not built with Python embedded");
     int ivar = find(arg[0]);
@@ -507,7 +512,7 @@ void Variable::set(int narg, char **arg)
   // dvalue = numeric initialization via platform::walltime()
 
   } else if (strcmp(arg[1],"timer") == 0) {
-    if (narg != 2) error->all(FLERR,"Illegal variable command");
+    if (narg != 2) error->all(FLERR,"Illegal variable command: expected 2 arguments but found {}", narg);
     int ivar = find(arg[0]);
     if (ivar >= 0) {
       if (style[ivar] != TIMER)
@@ -531,7 +536,7 @@ void Variable::set(int narg, char **arg)
   // dvalue = numeric initialization from 2nd arg, reset by internal_set()
 
   } else if (strcmp(arg[1],"internal") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg);
     int ivar = find(arg[0]);
     if (ivar >= 0) {
       if (style[ivar] != INTERNAL)
@@ -551,7 +556,7 @@ void Variable::set(int narg, char **arg)
 
   // unrecognized variable style
 
-  } else error->all(FLERR,"Illegal variable command");
+  } else error->all(FLERR,"Unknown variable keyword: {}", arg[1]);
 
   // set name of variable, if not replacing one flagged with replaceflag
   // name must be all alphanumeric chars or underscores
@@ -1957,7 +1962,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
         } else print_var_error(FLERR,"Mismatched variable in variable formula",ivar);
 
       // ----------------
-      // math/group/special function or atom value/vector or
+      // math/group/special/labelmap function or atom value/vector or
       // constant or thermo keyword
       // ----------------
 
@@ -3942,12 +3947,14 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
       strcmp(word,"trap") != 0 && strcmp(word,"slope") != 0 && strcmp(word,"gmask") != 0 && strcmp(word,"rmask") != 0 &&
       strcmp(word,"grmask") != 0 && strcmp(word,"next") != 0 && strcmp(word,"is_active") != 0 &&
       strcmp(word,"is_defined") != 0 && strcmp(word,"is_available") != 0 && strcmp(word,"is_file") != 0 &&
-      strcmp(word,"extract_setting") != 0)
+      strcmp(word,"is_os") != 0 && strcmp(word,"extract_setting") != 0 && strcmp(word,"label2type") != 0)
     return 0;
 
   // parse contents for comma-separated args
   // narg = number of args, args = strings between commas
 
+  std::string contents_copy(contents); // for label2type
+
   char *args[MAXFUNCARG];
   int narg = parse_args(contents,args);
 
@@ -4340,10 +4347,9 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
       treestack[ntreestack++] = newtree;
     } else argstack[nargstack++] = value;
 
-  } else if (strcmp(word,"extract_setting") == 0) {
-    if (narg != 1) print_var_error(FLERR,"Invalid extract_setting() function in variable formula",ivar);
-
-    value = lammps_extract_setting(lmp, args[0]);
+  } else if (strcmp(word,"is_os") == 0) {
+    if (narg != 1) print_var_error(FLERR,"Invalid is_os() function in variable formula",ivar);
+    value = utils::strmatch(platform::os_info(), args[0]) ? 1.0 : 0.0;
 
     // save value in tree or on argstack
 
@@ -4353,6 +4359,65 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
       newtree->value = value;
       treestack[ntreestack++] = newtree;
     } else argstack[nargstack++] = value;
+
+  } else if (strcmp(word,"extract_setting") == 0) {
+    if (narg != 1) print_var_error(FLERR,"Invalid extract_setting() function syntax in variable formula",ivar);
+
+    value = lammps_extract_setting(lmp, args[0]);
+    if (value < 0) {
+      auto mesg = fmt::format("Unknown setting {} for extract_setting() function in variable formula",args[0]);
+      print_var_error(FLERR,mesg,ivar);
+    }
+
+    // save value in tree or on argstack
+
+    if (tree) {
+      auto newtree = new Tree();
+      newtree->type = VALUE;
+      newtree->value = value;
+      treestack[ntreestack++] = newtree;
+    } else argstack[nargstack++] = value;
+
+  } else if (strcmp(word,"label2type") == 0) {
+    if (!atom->labelmapflag)
+      print_var_error(FLERR,"Cannot use label2type() function without a labelmap",ivar);
+
+    auto pos = contents_copy.find_first_of(',');
+    if (pos == std::string::npos)
+      print_var_error(FLERR, fmt::format("Invalid label2type({}) function in variable formula",
+                                       contents_copy), ivar);
+    std::string typestr = contents_copy.substr(pos+1);
+    std::string kind = contents_copy.substr(0, pos);
+
+    int value = -1;
+    if (kind == "atom") {
+      value = atom->lmap->find(typestr,Atom::ATOM);
+    } else if (kind == "bond") {
+      value = atom->lmap->find(typestr,Atom::BOND);
+    } else if (kind == "angle") {
+      value = atom->lmap->find(typestr,Atom::ANGLE);
+    } else if (kind == "dihedral") {
+      value = atom->lmap->find(typestr,Atom::DIHEDRAL);
+    } else if (kind == "improper") {
+      value = atom->lmap->find(typestr,Atom::IMPROPER);
+    } else {
+      print_var_error(FLERR, fmt::format("Invalid type kind {} in variable formula",kind), ivar);
+    }
+
+    if (value == -1)
+      print_var_error(FLERR, fmt::format("Invalid {} type label {} in variable formula",
+                                         kind, typestr), ivar);
+
+    // save value in tree or on argstack
+
+    if (tree) {
+      Tree *newtree = new Tree();
+      newtree->type = VALUE;
+      newtree->value = value;
+      newtree->first = newtree->second = nullptr;
+      newtree->nextra = 0;
+      treestack[ntreestack++] = newtree;
+    } else argstack[nargstack++] = value;
   }
 
   // delete stored args
@@ -4911,7 +4976,8 @@ 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/velocity.cpp b/src/velocity.cpp
index 34b8d5a700..e11317dd09 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -49,7 +49,7 @@ Velocity::Velocity(LAMMPS *lmp) : Command(lmp), rigid_fix(nullptr), temperature(
 
 void Velocity::command(int narg, char **arg)
 {
-  if (narg < 2) error->all(FLERR,"Illegal velocity command");
+  if (narg < 2) utils::missing_cmd_args(FLERR, "velocity", error);
 
   if (domain->box_exist == 0)
     error->all(FLERR,"Velocity command before simulation box is defined");
@@ -63,7 +63,7 @@ void Velocity::command(int narg, char **arg)
   // identify group
 
   igroup = group->find(arg[0]);
-  if (igroup == -1) error->all(FLERR,"Could not find velocity group ID");
+  if (igroup == -1) error->all(FLERR, "Could not find velocity group ID {}", arg[0]);
   groupbit = group->bitmask[igroup];
 
   // check if velocities of atoms in rigid bodies are updated
@@ -79,7 +79,7 @@ void Velocity::command(int narg, char **arg)
   else if (strcmp(arg[1],"scale") == 0) style = SCALE;
   else if (strcmp(arg[1],"ramp") == 0) style = RAMP;
   else if (strcmp(arg[1],"zero") == 0) style = ZERO;
-  else error->all(FLERR,"Illegal velocity command");
+  else error->all(FLERR,"Unknown velocity keyword: {}", arg[1]);
 
   // set defaults
 
@@ -163,7 +163,7 @@ void Velocity::create(double t_desired, int seed)
   int i;
   double **vhold;
 
-  if (seed <= 0) error->all(FLERR,"Illegal velocity create command");
+  if (seed <= 0) error->all(FLERR, "Illegal velocity create seed argument: {}", seed);
 
   // if sum_flag set, store a copy of current velocities
 
@@ -816,58 +816,58 @@ void Velocity::zero_rotation()
 
 void Velocity::options(int narg, char **arg)
 {
-  if (narg < 0) error->all(FLERR,"Illegal velocity command");
+  if (narg < 0) utils::missing_cmd_args(FLERR, "velocity", error);
 
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"dist") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity dist", error);
       if (strcmp(arg[iarg+1],"uniform") == 0) dist_flag = UNIFORM;
       else if (strcmp(arg[iarg+1],"gaussian") == 0) dist_flag = GAUSSIAN;
-      else error->all(FLERR,"Illegal velocity command");
+      else error->all(FLERR,"Unknown velocity dist argument: {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"sum") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity sum", error);
       sum_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"mom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity mom", error);
       momentum_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"rot") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity rot", error);
       rotation_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"temp") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity temp", error);
       temperature = modify->get_compute_by_id(arg[iarg+1]);
-      if (!temperature) error->all(FLERR,"Could not find velocity temperature compute ID");
+      if (!temperature) error->all(FLERR,"Could not find velocity temperature compute ID: {}", arg[iarg+1]);
       if (temperature->tempflag == 0)
         error->all(FLERR,"Velocity temperature compute {} does not compute temperature", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"bias") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity bias", error);
       bias_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"loop") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity loop", error);
       if (strcmp(arg[iarg+1],"all") == 0) loop_flag = ALL;
       else if (strcmp(arg[iarg+1],"local") == 0) loop_flag = LOCAL;
       else if (strcmp(arg[iarg+1],"geom") == 0) loop_flag = GEOM;
-      else error->all(FLERR,"Illegal velocity command");
+      else error->all(FLERR,"Unknown velocity loop argument: {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"rigid") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity rigid", error);
       rigid_fix = modify->get_fix_by_id(arg[iarg+1]);
       if (!rigid_fix) error->all(FLERR,"Fix ID {} for velocity does not exist", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"units") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal velocity command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "velocity units", error);
       if (strcmp(arg[iarg+1],"box") == 0) scale_flag = 0;
       else if (strcmp(arg[iarg+1],"lattice") == 0) scale_flag = 1;
-      else error->all(FLERR,"Illegal velocity command");
+      else error->all(FLERR,"Unknown velocity units argument: {}", arg[iarg+1]);
       iarg += 2;
-    } else error->all(FLERR,"Illegal velocity command");
+    } else error->all(FLERR,"Unknown velocity keyword: {}", arg[iarg]);
   }
 
   // error check
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_coeff.cpp b/src/write_coeff.cpp
index f71cab0fdd..9dfdeb5141 100644
--- a/src/write_coeff.cpp
+++ b/src/write_coeff.cpp
@@ -41,7 +41,7 @@ void WriteCoeff::command(int narg, char **arg)
   if (domain->box_exist == 0)
     error->all(FLERR, "Write_coeff command before simulation box is defined");
 
-  if (narg != 1) error->all(FLERR, "Illegal write_coeff command");
+  if (narg != 1) utils::missing_cmd_args(FLERR, "write_coeff", error);
 
   char *file = utils::strdup(fmt::format("{}.tmp", arg[0]));
 
@@ -167,6 +167,5 @@ void WriteCoeff::command(int narg, char **arg)
     fclose(two);
     platform::unlink(file);
   }
-
   delete[] file;
 }
diff --git a/src/write_data.cpp b/src/write_data.cpp
index c2c59fd046..2bc3a21627 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -25,6 +25,7 @@
 #include "fix.h"
 #include "force.h"
 #include "improper.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "output.h"
@@ -56,7 +57,7 @@ void WriteData::command(int narg, char **arg)
   if (domain->box_exist == 0)
     error->all(FLERR,"Write_data command before simulation box is defined");
 
-  if (narg < 1) error->all(FLERR,"Illegal write_data command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "write_data", error);
 
   // if filename contains a "*", replace with current timestep
 
@@ -71,15 +72,18 @@ void WriteData::command(int narg, char **arg)
   pairflag = II;
   coeffflag = 1;
   fixflag = 1;
+  lmapflag = 1;
+  // store current (default) setting since we may change it.
+  int types_style = atom->types_style;
   int noinit = 0;
 
   int iarg = 1;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"pair") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal write_data command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "write_data pair", error);
       if (strcmp(arg[iarg+1],"ii") == 0) pairflag = II;
       else if (strcmp(arg[iarg+1],"ij") == 0) pairflag = IJ;
-      else error->all(FLERR,"Illegal write_data command");
+      else error->all(FLERR,"Unknown write_data pair option: {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"noinit") == 0) {
       noinit = 1;
@@ -90,7 +94,16 @@ void WriteData::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"nofix") == 0) {
       fixflag = 0;
       iarg++;
-    } else error->all(FLERR,"Illegal write_data command");
+    } else if (strcmp(arg[iarg],"nolabelmap") == 0) {
+      lmapflag = 0;
+      iarg++;
+    } else if (strcmp(arg[iarg],"types") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "write_data types", error);
+      if (strcmp(arg[iarg+1],"numeric") == 0) atom->types_style = Atom::NUMERIC;
+      else if (strcmp(arg[iarg+1],"labels") == 0) atom->types_style = Atom::LABELS;
+      else error->all(FLERR,"Unknown write_data types option: {}", arg[iarg+1]);
+      iarg += 2;
+    } else error->all(FLERR,"Unknown write_data keyword: {}", arg[iarg]);
   }
 
   // init entire system since comm->exchange is done
@@ -122,6 +135,8 @@ void WriteData::command(int narg, char **arg)
   }
 
   write(file);
+  // restore saved setting
+  atom->types_style = types_style;
 }
 
 /* ----------------------------------------------------------------------
@@ -181,9 +196,11 @@ void WriteData::write(const std::string &file)
   }
 
   // proc 0 writes header, ntype-length arrays, force fields
+  // label map must come before coeffs
 
   if (me == 0) {
     header();
+    if (lmapflag && atom->labelmapflag) atom->lmap->write_data(fp);
     type_arrays();
     if (coeffflag) force_fields();
   }
diff --git a/src/write_data.h b/src/write_data.h
index bd98a962a3..74466dae05 100644
--- a/src/write_data.h
+++ b/src/write_data.h
@@ -35,6 +35,7 @@ class WriteData : public Command {
   int pairflag;
   int coeffflag;
   int fixflag;
+  int lmapflag;
   FILE *fp;
   bigint nbonds_local, nbonds;
   bigint nangles_local, nangles;
diff --git a/src/write_dump.cpp b/src/write_dump.cpp
index 2ce28f01e4..a7f143aa43 100644
--- a/src/write_dump.cpp
+++ b/src/write_dump.cpp
@@ -33,7 +33,7 @@ using namespace LAMMPS_NS;
 
 void WriteDump::command(int narg, char **arg)
 {
-  if (narg < 3) error->all(FLERR, "Illegal write_dump command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "write_dump", error);
 
   // modindex = index in args of "modify" keyword
   // will be narg if "modify" is not present
@@ -46,11 +46,10 @@ void WriteDump::command(int narg, char **arg)
   // create dump command line with extra required args
 
   auto dumpargs = new char *[modindex + 2];
-  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[0] = (char *) "WRITE_DUMP";                                       // dump id
+  dumpargs[1] = arg[0];                                                      // group
+  dumpargs[2] = arg[1];                                                      // dump style
+  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/src/write_restart.cpp b/src/write_restart.cpp
index bd21f65a3f..2fe2f8d373 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -26,6 +26,7 @@
 #include "force.h"
 #include "group.h"
 #include "improper.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "mpiio.h"
@@ -60,7 +61,7 @@ void WriteRestart::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
     error->all(FLERR,"Write_restart command before simulation box is defined");
-  if (narg < 1) error->all(FLERR,"Illegal write_restart command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "write_restart", error);
 
   // if filename contains a "*", replace with current timestep
 
@@ -153,11 +154,11 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller,
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"fileper") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal write_restart command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "write_restart", error);
       if (!multiproc)
         error->all(FLERR,"Cannot use write_restart fileper without % in restart file name");
       int nper = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nper <= 0) error->all(FLERR,"Illegal write_restart command");
+      if (nper <= 0) error->all(FLERR,"Invalue write_restart fileper value {}:", nper);
 
       multiproc = nprocs/nper;
       if (nprocs % nper) multiproc++;
@@ -170,11 +171,11 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller,
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"nfile") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal write_restart command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "write_restart nfile", error);
       if (!multiproc)
         error->all(FLERR,"Cannot use write_restart nfile without % in restart file name");
       int nfile = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nfile <= 0) error->all(FLERR,"Illegal write_restart command");
+      if (nfile <= 0) error->all(FLERR,"Invalid write_restart nfile value {}", nfile);
       nfile = MIN(nfile,nprocs);
 
       multiproc = nfile;
@@ -194,7 +195,7 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller,
     } else if (strcmp(arg[iarg],"noinit") == 0) {
       noinit = 1;
       iarg++;
-    } else error->all(FLERR,"Illegal write_restart command");
+    } else error->all(FLERR,"Unknown write_restart keyword: {}", arg[iarg]);
   }
 }
 
@@ -220,7 +221,8 @@ void WriteRestart::write(const std::string &file)
   bigint nblocal = atom->nlocal;
   MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
   if (natoms != atom->natoms && output->thermo->lostflag == Thermo::ERROR)
-    error->all(FLERR,"Atom count is inconsistent, cannot write restart file");
+    error->all(FLERR,"Atom count is inconsistent: {} vs {}, cannot write restart file",
+               natoms, atom->natoms);
 
   // open single restart file or base file for multiproc case
 
@@ -230,8 +232,7 @@ void WriteRestart::write(const std::string &file)
 
     fp = fopen(base.c_str(),"wb");
     if (fp == nullptr)
-      error->one(FLERR, "Cannot open restart file {}: {}",
-                                    base, utils::getsyserror());
+      error->one(FLERR, "Cannot open restart file {}: {}", base, utils::getsyserror());
   }
 
   // proc 0 writes magic string, endian flag, numeric version
@@ -293,8 +294,7 @@ void WriteRestart::write(const std::string &file)
     if (filewriter) {
       fp = fopen(multiname.c_str(),"wb");
       if (fp == nullptr)
-        error->one(FLERR, "Cannot open restart file {}: {}",
-                                      multiname, utils::getsyserror());
+        error->one(FLERR, "Cannot open restart file {}: {}", multiname, utils::getsyserror());
       write_int(PROCSPERFILE,nclusterprocs);
     }
   }
@@ -523,6 +523,10 @@ void WriteRestart::header()
 void WriteRestart::type_arrays()
 {
   if (atom->mass) write_double_vec(MASS,atom->ntypes,&atom->mass[1]);
+  if (atom->labelmapflag) {
+    write_int(LABELMAP,atom->labelmapflag);
+    atom->lmap->write_restart(fp);
+  }
 
   // -1 flag signals end of type arrays
 
diff --git a/tools/msi2lmp/src/WriteDataFile.c b/tools/msi2lmp/src/WriteDataFile.c
index a6f1615809..63224db0f1 100644
--- a/tools/msi2lmp/src/WriteDataFile.c
+++ b/tools/msi2lmp/src/WriteDataFile.c
@@ -207,7 +207,7 @@ void WriteDataFile(char *nameroot)
         for ( j = 0; j < 6; j++)
           fprintf(DatF, " %10.4f",dihedraltypes[i].params[j]);
 
-        if (hintflag) fprintf(DatF,"# %s-%s-%s-%s\n",
+        if (hintflag) fprintf(DatF," # %s-%s-%s-%s\n",
                               atomtypes[dihedraltypes[i].types[0]].potential,
                               atomtypes[dihedraltypes[i].types[1]].potential,
                               atomtypes[dihedraltypes[i].types[2]].potential,
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/dump2cfg.py b/tools/python/dump2cfg.py
index e113d9e635..8966f6a046 100755
--- a/tools/python/dump2cfg.py
+++ b/tools/python/dump2cfg.py
@@ -11,7 +11,7 @@
 
 import sys,os
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from dump import dump
 from cfg import cfg
 
diff --git a/tools/python/dump2pdb.py b/tools/python/dump2pdb.py
index c97e09c0a6..ff228ae93b 100755
--- a/tools/python/dump2pdb.py
+++ b/tools/python/dump2pdb.py
@@ -13,7 +13,7 @@
 
 import sys,os
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from dump import dump
 from pdbfile import pdbfile
 
diff --git a/tools/python/dump2xyz.py b/tools/python/dump2xyz.py
index b24bc603b9..bf9f1a617f 100755
--- a/tools/python/dump2xyz.py
+++ b/tools/python/dump2xyz.py
@@ -11,7 +11,7 @@
 
 import sys,os
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from dump import dump
 from xyz import xyz
 
diff --git a/tools/python/dumpsort.py b/tools/python/dumpsort.py
index 97e3af14f1..205d4de13a 100755
--- a/tools/python/dumpsort.py
+++ b/tools/python/dumpsort.py
@@ -10,7 +10,7 @@
 
 import sys,os
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from dump import dump
 
 if len(sys.argv) != 4:
diff --git a/tools/python/log2txt.py b/tools/python/log2txt.py
index e9d9d57255..acc9d61b73 100755
--- a/tools/python/log2txt.py
+++ b/tools/python/log2txt.py
@@ -14,7 +14,7 @@ from __future__ import print_function
 
 import sys,os,argparse
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from log import log
 
 # set up arg parser
diff --git a/tools/python/logplot.py b/tools/python/logplot.py
index 560d8442d9..858304f289 100755
--- a/tools/python/logplot.py
+++ b/tools/python/logplot.py
@@ -10,7 +10,7 @@
 
 import sys,os,code
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from log import log
 from gnu import gnu
 
diff --git a/tools/python/neb_combine.py b/tools/python/neb_combine.py
index f94bea4875..92a8b3f6f7 100755
--- a/tools/python/neb_combine.py
+++ b/tools/python/neb_combine.py
@@ -11,7 +11,7 @@
 
 import sys,os
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from dump import dump
 
 # parse args
diff --git a/tools/python/neb_final.py b/tools/python/neb_final.py
index ec9fc2e8f7..6ba462df44 100755
--- a/tools/python/neb_final.py
+++ b/tools/python/neb_final.py
@@ -11,7 +11,7 @@
 
 import sys,os
 path = os.environ["LAMMPS_PYTHON_TOOLS"]
-sys.path.append(path)
+sys.path.insert(1,path)
 from dump import dump
 
 # parse args
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..92df8fde6e 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
@@ -17,8 +17,8 @@ oneline = "Read, write, manipulate dump files and particle attributes"
 docstr = """
 d = dump("dump.one")              read in one or more dump files
 d = dump("dump.1 dump.2.gz")      can be gzipped
-d = dump("dump.*")        wildcard expands to multiple files
-d = dump("dump.*",0)          two args = store filenames, but don't read
+d = dump("dump.*")                wildcard expands to multiple files
+d = dump("dump.*",0)              two args = store filenames, but don't read
 
   incomplete and duplicate snapshots are deleted
   if atoms have 5 or 8 columns, assign id,type,x,y,z (ix,iy,iz)
@@ -36,12 +36,13 @@ d.map(1,"id",3,"x")               assign names to atom columns (1-N)
 
   not needed if dump file is self-describing
 
-d.tselect.all()           select all timesteps
-d.tselect.one(N)          select only timestep N
-d.tselect.none()          deselect all timesteps
-d.tselect.skip(M)         select every Mth step
+d.tselect.all()                   select all timesteps
+d.tselect.one(N)                  select only timestep N
+d.tselect.one(N1,N2,N3)           select only timestep N1,N2,N3
+d.tselect.none()                  deselect all timesteps
+d.tselect.skip(M)                 select every Mth step
 d.tselect.test("$t >= 100 and $t < 10000")      select matching timesteps
-d.delete()                    delete non-selected timesteps
+d.delete()                        delete non-selected timesteps
 
   selecting a timestep also selects all atoms in the timestep
   skip() and test() only select from currently selected timesteps
@@ -60,24 +61,24 @@ d.aselect.test("$id > 100 and $type == 2",N)  select matching atoms in one step
     Python comparison syntax: == != < > <= >= and or
     $name must end with a space
 
-d.write("file")                write selected steps/atoms to dump file
-d.write("file",head,app)       write selected steps/atoms to dump file
-d.scatter("tmp")           write selected steps/atoms to multiple files
+d.write("file")                    write selected steps/atoms to dump file
+d.write("file",head,app)           write selected steps/atoms to dump file
+d.scatter("tmp")                   write selected steps/atoms to multiple files
 
   write() can be specified with 2 additional flags
     headd = 0/1 for no/yes snapshot header, app = 0/1 for write vs append
   scatter() files are given timestep suffix: e.g. tmp.0, tmp.100, etc
 
-d.scale()                  scale x,y,z to 0-1 for all timesteps
-d.scale(100)               scale atom coords for timestep N
-d.unscale()            unscale x,y,z to box size to all timesteps
-d.unscale(1000)            unscale atom coords for timestep N
-d.wrap()               wrap x,y,z into periodic box via ix,iy,iz
-d.unwrap()             unwrap x,y,z out of box via ix,iy,iz
-d.owrap("other")           wrap x,y,z to same image as another atom
-d.sort()                       sort atoms by atom ID in all selected steps
-d.sort("x")                    sort atoms by column value in all steps
-d.sort(1000)               sort atoms in timestep N
+d.scale()                          scale x,y,z to 0-1 for all timesteps
+d.scale(100)                       scale atom coords for timestep N
+d.unscale()                        unscale x,y,z to box size to all timesteps
+d.unscale(1000)                    unscale atom coords for timestep N
+d.wrap()                           wrap x,y,z into periodic box via ix,iy,iz
+d.unwrap()                         unwrap x,y,z out of box via ix,iy,iz
+d.owrap("other")                   wrap x,y,z to same image as another atom
+d.sort()                           sort atoms by atom ID in all selected steps
+d.sort("x")                        sort atoms by column value in all steps
+d.sort(1000)                       sort atoms in timestep N
 
   scale(), unscale(), wrap(), unwrap(), owrap() operate on all steps and atoms
   wrap(), unwrap(), owrap() require ix,iy,iz be defined
@@ -89,7 +90,7 @@ d.sort(1000)               sort atoms in timestep N
 m1,m2 = d.minmax("type")               find min/max values for a column
 d.set("$ke = $vx * $vx + $vy * $vy")   set a column to a computed value
 d.setv("type",vector)                  set a column to a vector of values
-d.spread("ke",N,"color")           2nd col = N ints spread over 1st col
+d.spread("ke",N,"color")               2nd col = N ints spread over 1st col
 d.clone(1000,"color")                  clone timestep N values to other steps
 
   minmax() operates on selected timesteps and atoms
@@ -121,8 +122,8 @@ fx,fy,... = d.vecs(1000,"fx","fy",...)  return vector(s) for timestep N
 index,time,flag = d.iterator(0/1)          loop over dump snapshots
 time,box,atoms,bonds,tris = d.viz(index)   return list of viz objects
 d.atype = "color"                          set column returned as "type" by viz
-d.extra("dump.bond")                   read bond list from dump file
-d.extra(data)                  extract bond/tri/line list from data
+d.extra("dump.bond")                       read bond list from dump file
+d.extra(data)                              extract bond/tri/line list from data
 
   iterator() loops over selected timesteps
   iterator() called with arg = 0 first time, with arg = 1 on subsequent calls
@@ -148,6 +149,7 @@ d.extra(data)                  extract bond/tri/line list from data
 #   12/09, David Hart (SNL): allow use of NumPy or Numeric
 #   03/17, Richard Berger (Temple U): improve Python 3 compatibility,
 #                                     simplify read_snapshot by using reshape
+#   08/22, Axel Kohlmeyer (Temple U): remove Numeric, more Python 2/3 compatibility
 
 # ToDo list
 #   try to optimize this line in read_snap: words += f.readline().split()
@@ -189,16 +191,26 @@ import sys, re, glob, types
 from os import popen
 from math import *             # any function could be used by set()
 
-try:
-    import numpy as np
-    oldnumeric = False
-except:
-    import Numeric as np
-    oldnumeric = True
+import numpy as np
 
 try: from DEFAULTS import PIZZA_GUNZIP
 except: PIZZA_GUNZIP = "gunzip"
 
+# --------------------------------------------------------------------
+# wrapper to convert old style comparision function to key function
+
+def cmp2key(oldcmp):
+    class keycmp:
+      def __init__(self, obj, *args):
+        self.obj = obj
+      def __lt__(self, other):
+        return oldcmp(self.obj,other.obj) < 0
+      def __gt__(self, other):
+        return oldcmp(self.obj,other.obj) > 0
+      def __eq__(self, other):
+        return oldcmp(self.obj,other.obj) == 0
+    return keycmp
+
 # Class definition
 
 class dump:
@@ -251,7 +263,7 @@ class dump:
       snap = self.read_snapshot(f)
       while snap:
         self.snaps.append(snap)
-        print(snap.time,end='')
+        print(snap.time,end=' ')
         sys.stdout.flush()
         snap = self.read_snapshot(f)
 
@@ -260,7 +272,7 @@ class dump:
 
     # sort entries by timestep, cull duplicates
 
-    self.snaps.sort(self.compare_time)
+    self.snaps.sort(key=cmp2key(self.compare_time))
     self.cull()
     self.nsnaps = len(self.snaps)
     print("read %d snapshots" % self.nsnaps)
@@ -288,9 +300,9 @@ class dump:
 
     # if snapshots are scaled, unscale them
 
-    if (not self.names.has_key("x")) or \
-       (not self.names.has_key("y")) or \
-       (not self.names.has_key("z")):
+    if ("x" not in self.names) or \
+       ("y" not in self.names) or \
+       ("z" not in self.names):
       print("no unscaling could be performed")
     elif self.nsnaps > 0:
       if self.scaled(self.nsnaps-1): self.unscale()
@@ -307,8 +319,8 @@ class dump:
     # if fail, try next file
     # if new snapshot time stamp already exists, read next snapshot
 
-    while 1:
-      f = open(self.flist[self.nextfile],'rb')
+    while True:
+      f = open(self.flist[self.nextfile],'r')
       f.seek(self.eof)
       snap = self.read_snapshot(f)
       if not snap:
@@ -345,14 +357,28 @@ class dump:
   def read_snapshot(self,f):
     try:
       snap = Snap()
+      snap.units = 'unknown'
+      snap.stime = -1.0
+      # read until hitting next "TIMESTEP" item
+      while True:
+        try:
+          item = f.readline().split()
+          if item[0] == 'ITEM:' and item[1] == 'UNITS':
+            snap.units = f.readline().split()[0]
+          if item[0] == 'ITEM:' and item[1] == 'TIME':
+            snap.time = f.readline().split()[0]
+          if item[0] == 'ITEM:' and item[1] == 'TIMESTEP':
+            break
+        except:
+          return
+
+      snap.time = int(f.readline().split()[0])    # just grab 1st field
       item = f.readline()
-      snap.time = int(f.readline().decode().split()[0])    # just grab 1st field
-      item = f.readline()
-      snap.natoms = int(f.readline().decode())
+      snap.natoms = int(f.readline())
 
       snap.aselect = np.zeros(snap.natoms)
 
-      item = f.readline().decode()
+      item = f.readline()
       words = f.readline().split()
       snap.xlo,snap.xhi = float(words[0]),float(words[1])
       words = f.readline().split()
@@ -360,7 +386,7 @@ class dump:
       words = f.readline().split()
       snap.zlo,snap.zhi = float(words[0]),float(words[1])
 
-      item = f.readline().decode()
+      item = f.readline()
       if len(self.names) == 0:
         words = item.split()[2:]
         if len(words):
@@ -374,15 +400,12 @@ class dump:
             else: self.names[words[i]] = i
 
       if snap.natoms:
-        words = f.readline().decode().split()
+        words = f.readline().split()
         ncol = len(words)
         for i in range(1,snap.natoms):
-          words += f.readline().decode().split()
+          words += f.readline().split()
         floats = map(float,words)
-        if oldnumeric:
-          atom_data = np.array(list(floats),np.Float)
-        else:
-          atom_data = np.array(list(floats),np.float)
+        atom_data = np.array(list(floats),float)
 
         snap.atoms = atom_data.reshape((snap.natoms, ncol))
       else:
@@ -572,10 +595,10 @@ class dump:
   def names2str(self):
     ncol = len(self.snaps[0].atoms[0])
     pairs = self.names.items()
-    values = self.names.values()
     str = ""
     for i in range(ncol):
-      if i in values: str += pairs[values.index(i)][0] + ' '
+      for k,v in pairs:
+        if v == i: str += k + ' '
     return str
 
   # --------------------------------------------------------------------
@@ -618,7 +641,7 @@ class dump:
     else: f = open(file,"a")
     for snap in self.snaps:
       if not snap.tselect: continue
-      print(snap.time,end='')
+      print(snap.time,end=' ')
       sys.stdout.flush()
 
       if header:
@@ -653,7 +676,7 @@ class dump:
     if len(self.snaps): namestr = self.names2str()
     for snap in self.snaps:
       if not snap.tselect: continue
-      print(snap.time,end='')
+      print(snap.time,end=' ')
       sys.stdout.flush()
 
       file = root + "." + str(snap.time)
@@ -707,7 +730,7 @@ class dump:
     list = re.findall(pattern,eq)
 
     lhs = list[0][1:]
-    if not self.names.has_key(lhs):
+    if not lhs in self.names:
       self.newcolumn(lhs)
 
     for item in list:
@@ -715,7 +738,7 @@ class dump:
       column = self.names[name]
       insert = "snap.atoms[i][%d]" % (column)
       eq = eq.replace(item,insert)
-    ceq = compile(eq,'','single')
+    ceq = compile(eq,'<string>','single')
 
     for snap in self.snaps:
       if not snap.tselect: continue
@@ -727,7 +750,7 @@ class dump:
 
   def setv(self,colname,vec):
     print("Setting ...")
-    if not self.names.has_key(colname):
+    if not colname in self.names:
       self.newcolumn(colname)
     icol = self.names[colname]
 
@@ -765,7 +788,7 @@ class dump:
 
   def spread(self,old,n,new):
     iold = self.names[old]
-    if not self.names.has_key(new): self.newcolumn(new)
+    if not new in self.names: self.newcolumn(new)
     inew = self.names[new]
 
     min,max = self.minmax(old)
@@ -858,8 +881,7 @@ class dump:
     self.map(ncol+1,str)
     for snap in self.snaps:
       atoms = snap.atoms
-      if oldnumeric: newatoms = np.zeros((snap.natoms,ncol+1),np.Float)
-      else: newatoms = np.zeros((snap.natoms,ncol+1),np.float)
+      newatoms = np.zeros((snap.natoms,ncol+1),np.float)
       newatoms[:,0:ncol] = snap.atoms
       snap.atoms = newatoms
 
@@ -1018,8 +1040,7 @@ class dump:
 
         # convert values to int and absolute value since can be negative types
 
-        if oldnumeric: bondlist = np.zeros((nbonds,4),np.Int)
-        else: bondlist = np.zeros((nbonds,4),np.int)
+        bondlist = np.zeros((nbonds,4),np.int)
         ints = [abs(int(value)) for value in words]
         start = 0
         stop = 4
@@ -1111,24 +1132,23 @@ class tselect:
 
   # --------------------------------------------------------------------
 
-  def one(self,n):
+  def one(self,*steps):
     data = self.data
+    data.nselect = 0
     for snap in data.snaps:
       snap.tselect = 0
-    i = data.findtime(n)
-    data.snaps[i].tselect = 1
-    data.nselect = 1
-    data.aselect.all()
+
+    for n in steps:
+      i = data.findtime(n)
+      data.snaps[i].tselect = 1
+      data.nselect += 1
+      data.aselect.all()
     print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
 
   # --------------------------------------------------------------------
 
   def none(self):
-    data = self.data
-    for snap in data.snaps:
-      snap.tselect = 0
-    data.nselect = 0
-    print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps))
+    self.one()
 
   # --------------------------------------------------------------------
 
@@ -1151,11 +1171,11 @@ class tselect:
   def test(self,teststr):
     data = self.data
     snaps = data.snaps
-    cmd = "flag = " + teststr.replace("$t","snaps[i].time")
-    ccmd = compile(cmd,'','single')
+    cmd = teststr.replace("$t","snaps[i].time")
+    ccmd = compile(cmd,'<string>','eval')
     for i in range(data.nsnaps):
       if not snaps[i].tselect: continue
-      exec(ccmd)
+      flag = eval(ccmd)
       if not flag:
         snaps[i].tselect = 0
         data.nselect -= 1
@@ -1193,21 +1213,20 @@ class aselect:
     # replace all $var with snap.atoms references and compile test string
 
     pattern = "\$\w*"
-    list = re.findall(pattern,teststr)
-    for item in list:
+    matches = re.findall(pattern,teststr)
+    for item in matches:
       name = item[1:]
       column = data.names[name]
       insert = "snap.atoms[i][%d]" % column
       teststr = teststr.replace(item,insert)
-    cmd = "flag = " + teststr
-    ccmd = compile(cmd,'','single')
+    ccmd = compile(teststr,'<string>','eval')
 
     if len(args) == 0:                           # all selected timesteps
       for snap in data.snaps:
         if not snap.tselect: continue
         for i in range(snap.natoms):
           if not snap.aselect[i]: continue
-          exec(ccmd)
+          flag = eval(ccmd)
           if not flag:
             snap.aselect[i] = 0
             snap.nselect -= 1
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..874b70cca1 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
@@ -13,25 +13,25 @@ from __future__ import print_function
 oneline = "Read LAMMPS log files and extract thermodynamic data"
 
 docstr = """
-l = log("file1")                     read in one or more log files
-l = log("log1 log2.gz")              can be gzipped
-l = log("file*")                     wildcard expands to multiple files
-l = log("log.lammps",0)              two args = store filename, but don't read
+l = log("file1")                      read in one or more log files
+l = log("log1 log2.gz")               can be gzipped
+l = log("file*")                      wildcard expands to multiple files
+l = log("log.lammps",0)               two args = store filename, but don't read
 
   incomplete and duplicate thermo entries are deleted
 
-time = l.next()                      read new thermo info from file
+time = l.next()                       read new thermo info from file
 
   used with 2-argument constructor to allow reading thermo incrementally
   return time stamp of last thermo read
   return -1 if no new thermo since last read
 
-nvec = l.nvec                        # of vectors of thermo info
-nlen = l.nlen                        length of each vectors
-names = l.names                      list of vector names
-t,pe,... = l.get("Time","KE",...)    return one or more vectors of values
-l.write("file.txt")                  write all vectors to a file
-l.write("file.txt","Time","PE",...)  write listed vectors to a file
+nvec = l.nvec                         # of vectors of thermo info
+nlen = l.nlen                         length of each vectors
+names = l.names                       list of vector names
+t,pe,... = l.get("Time","KE",...)     return one or more vectors of values
+l.write("file.txt",0)                 write all vectors to a file, done write header comment
+l.write("file.txt",1,"Time","PE",...) write listed vectors to a file, include header comment
 
   get and write allow abbreviated (uniquely) vector names
 """
@@ -71,6 +71,7 @@ class log:
     self.names = []
     self.ptr = {}
     self.data = []
+    self.style = -1
 
     # flist = list of all log file names
 
@@ -78,14 +79,14 @@ class log:
     self.flist = []
     for word in words: self.flist += glob.glob(word)
     if len(self.flist) == 0 and len(arglist) == 1:
-      raise Exception("no log file specified")
+      raise ValueError("No log files specified or specified files do not exist")
 
     if len(arglist) == 1:
       self.increment = 0
       self.read_all()
     else:
       if len(self.flist) > 1:
-        raise Exception("can only incrementally read one log file")
+        raise ValueError("Can only read one log file incrementally")
       self.increment = 1
       self.eof = 0
 
@@ -113,7 +114,9 @@ class log:
     if not self.increment: raise Exception("cannot read incrementally")
 
     if self.nvec == 0:
-      try: open(self.flist[0],'r')
+      try:
+        fp = open(self.flist[0],'r')
+        fp.close()
       except: return -1
       self.read_header(self.flist[0])
       if self.nvec == 0: return -1
@@ -125,7 +128,7 @@ class log:
 
   def get(self,*keys):
     if len(keys) == 0:
-      raise Exception( "no log vectors specified" )
+      raise Exception("no log vectors specified" )
 
     colmap = []
     for key in keys:
@@ -140,7 +143,7 @@ class log:
         if count == 1:
           colmap.append(index)
         else:
-          raise Exception( "unique log vector %s not found" % key)
+          raise ValueError("unique log vector %s not found" % key)
 
     vecs = []
     for i in range(len(keys)):
@@ -209,14 +212,16 @@ class log:
 
   # --------------------------------------------------------------------
 
-  def read_header(self,file):
+  def read_header(self, file):
     str_multi = "----- Step"
     str_one = "Step "
 
     if file[-3:] == ".gz":
-      txt = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r').read()
+      fp = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r')
+      txt = fp.read()
     else:
-      txt = open(file).read()
+      fp = open(file)
+      txt = fp.read()
 
     if txt.find(str_multi) >= 0:
       self.firststr = str_multi
@@ -225,6 +230,7 @@ class log:
       self.firststr = str_one
       self.style = 2
     else:
+      fp.close()
       return
 
     if self.style == 1:
@@ -251,6 +257,7 @@ class log:
         self.ptr[words[i]] = i
 
     self.nvec = len(self.names)
+    fp.close()
 
   # --------------------------------------------------------------------
 
@@ -261,9 +268,9 @@ class log:
 
     file = arglist[0]
     if file[-3:] == ".gz":
-      f = popen("%s -c %s" % (PIZZA_GUNZIP,file),'rb')
+      f = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r')
     else:
-      f = open(file,'rb')
+      f = open(file,'r')
 
     if len(arglist) == 2: f.seek(arglist[1])
     txt = f.read()
@@ -281,12 +288,12 @@ class log:
       # set start = position in file to start looking for next chunk
       # rewind eof if final entry is incomplete
 
-      s1 = txt.find(self.firststr.encode('utf-8'),start)
-      s2 = txt.find("Loop time of".encode('utf-8'),start+1)
+      s1 = txt.find(self.firststr,start)
+      s2 = txt.find("Loop time of",start+1)
 
       if s1 >= 0 and s2 >= 0 and s1 < s2:    # found s1,s2 with s1 before s2
         if self.style == 2:
-          s1 = txt.find("\n".encode('utf-8'),s1) + 1
+          s1 = txt.find("\n",s1) + 1
       elif s1 >= 0 and s2 >= 0 and s2 < s1:  # found s1,s2 with s2 before s1
         s1 = 0
       elif s1 == -1 and s2 >= 0:             # found s2, but no s1
@@ -295,25 +302,25 @@ class log:
       elif s1 >= 0 and s2 == -1:             # found s1, but no s2
         last = 1
         if self.style == 1:
-          s2 = txt.rfind("\n--".encode('utf-8'),s1) + 1
+          s2 = txt.rfind("\n--",s1) + 1
         else:
-          s1 = txt.find("\n".encode('utf-8'),s1) + 1
-          s2 = txt.rfind("\n".encode('utf-8'),s1) + 1
+          s1 = txt.find("\n",s1) + 1
+          s2 = txt.rfind("\n",s1) + 1
         eof -= len(txt) - s2
       elif s1 == -1 and s2 == -1:            # found neither
                                              # could be end-of-file section
                                              # or entire read was one chunk
 
-        if txt.find("Loop time of".encode('utf-8'),start) == start:   # end of file, so exit
+        if txt.find("Loop time of",start) == start:   # end of file, so exit
           eof -= len(txt) - start                     # reset eof to "Loop"
           break
 
         last = 1                                      # entire read is a chunk
         s1 = 0
         if self.style == 1:
-          s2 = txt.rfind("\n--".encode('utf-8'),s1) + 1
+          s2 = txt.rfind("\n--",s1) + 1
         else:
-          s2 = txt.rfind("\n".encode('utf-8'),s1) + 1
+          s2 = txt.rfind("\n",s1) + 1
         eof -= len(txt) - s2
         if s1 == s2: break
 
@@ -324,7 +331,7 @@ class log:
       # parse each entry for numeric fields, append to data
 
       if self.style == 1:
-        sections = chunk.split("\n--".encode('utf-8'))
+        sections = chunk.split("\n--")
         pat1 = re.compile("Step\s*(\S*)\s")
         pat2 = re.compile("=\s*(\S*)")
         for section in sections:
@@ -334,7 +341,7 @@ class log:
           self.data.append(list(map(float,words)))
 
       else:
-        lines = chunk.split("\n".encode('utf-8'))
+        lines = chunk.split("\n")
         for line in lines:
           words = line.split()
           self.data.append(list(map(float,words)))
diff --git a/tools/python/pizza/pdbfile.py b/tools/python/pizza/pdbfile.py
index efdf32fab1..893d7d8e58 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
@@ -287,7 +287,7 @@ class pdbfile:
     if len(self.files):
       for atom in atoms:
         id = atom[0]
-        if self.atomlines.has_key(id):
+        if id in self.atomlines:
           (begin,end) = self.atomlines[id]
           line = "%s%8.3f%8.3f%8.3f%s" % (begin,atom[2],atom[3],atom[4],end)
           print(line,file=f,end='')
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/singularity/almalinux9.def b/tools/singularity/almalinux9.def
new file mode 100644
index 0000000000..3078779957
--- /dev/null
+++ b/tools/singularity/almalinux9.def
@@ -0,0 +1,112 @@
+BootStrap: docker
+From: library/almalinux:9
+
+%post
+        dnf -y install 'dnf-command(config-manager)'
+        dnf config-manager --set-enabled crb
+        dnf -y install epel-release dnf-utils
+        dnf -y update
+        dnf -y install vim-enhanced git file make cmake patch which file ninja-build \
+               ccache gcc-c++ gcc-gfortran clang libomp-devel gdb valgrind libubsan libasan libtsan \
+               eigen3-devel openblas-devel libpng-devel libjpeg-devel platform-python-devel \
+               openmpi-devel mpich-devel fftw-devel gsl-devel hdf5-devel \
+               netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \
+               enchant python3-virtualenv doxygen diffutils latexmk readline-devel \
+               texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended \
+               texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \
+               texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \
+               texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \
+               texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \
+               blas-devel lapack-devel libyaml-devel \
+               yaml-cpp-devel zstd libzstd-devel python-unversioned-command
+               # voro++-devel  openkim-models kim-api-devel 
+        dnf clean all
+
+        # we need to reset any module variables
+        # inherited from the host.
+        unset __LMOD_REF_COUNT__LMFILES_
+        unset __LMOD_REF_COUNT_PATH
+        unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
+        unset __LMOD_REF_COUNT_MANPATH
+        unset __LMOD_REF_COUNT_MODULEPATH
+        unset __LMOD_REF_COUNT_LOADEDMODULES
+        unset _LMFILES_
+        unset MODULEPATH
+        unset MODULESHOME
+        unset MODULEPATH_ROOT
+        unset LOADEDMODULES
+        unset LMOD_SYSTEM_DEFAULT_MODULES
+
+        # load MPI by default
+        . /etc/profile
+        module load mpi
+
+        # manually install Plumed
+        mkdir plumed
+        cd plumed
+        version=2.8.0
+        curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
+        tar -xzf plumed.tar.gz
+        cd plumed-${version}
+        ./configure --disable-doc --prefix=/usr
+        make
+        make install
+        # fix up installation for CentOS and Fedora
+        mv -v /usr/lib64/pkgconfig/plumed* /usr/share/pkgconfig/
+        cd ../../
+        rm -rvf plumed
+
+        # create missing readline pkgconfig file
+        cat > /usr/lib64/pkgconfig/readline.pc <<EOF
+prefix=/usr
+exec_prefix=/usr
+libdir=/usr/lib64
+includedir=/usr/include
+
+Name: Readline
+Description: GNU Readline library for command line editing
+URL: http://tiswww.cwru.edu/php/chet/readline/rltop.html
+Version: 7.0
+Requires.private: ncurses
+Libs: -L\${libdir} -lreadline
+Cflags: -I\${includedir}/readline
+EOF
+        # set custom prompt indicating the container name
+        CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
+        cat >$CUSTOM_PROMPT_ENV <<EOF
+#!/bin/bash
+PS1="[almalinux9:\u@\h] \W> "
+EOF
+        chmod 755 $CUSTOM_PROMPT_ENV
+
+
+%environment
+        LC_ALL=C
+        export LC_ALL
+
+        # we need to reset any module variables
+        # inherited from the host.
+        unset __LMOD_REF_COUNT__LMFILES_
+        unset __LMOD_REF_COUNT_PATH
+        unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
+        unset __LMOD_REF_COUNT_MANPATH
+        unset __LMOD_REF_COUNT_MODULEPATH
+        unset __LMOD_REF_COUNT_LOADEDMODULES
+        unset _LMFILES_
+        unset MODULEPATH
+        unset MODULESHOME
+        unset MODULEPATH_ROOT
+        unset LOADEDMODULES
+        unset LMOD_SYSTEM_DEFAULT_MODULES
+
+        # load MPI by default
+        . /etc/profile
+        module load mpi
+        # tell OpenMPI to not try using Infiniband
+        OMPI_MCA_btl="^openib"
+        # do not warn about unused components as this messes up testing
+        OMPI_MCA_btl_base_warn_component_unused="0"
+        export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
+
+%labels
+        Author akohlmey, rbberger
diff --git a/tools/singularity/centos7.def b/tools/singularity/centos7.def
index f418dc8bf0..9e2619e46d 100644
--- a/tools/singularity/centos7.def
+++ b/tools/singularity/centos7.def
@@ -37,7 +37,7 @@ From: centos:7
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.0
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/centos8.def b/tools/singularity/centos8.def
index aa6d998d4e..081bee238c 100644
--- a/tools/singularity/centos8.def
+++ b/tools/singularity/centos8.def
@@ -42,7 +42,7 @@ From: centos:8
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.0
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/fedora35_mingw.def b/tools/singularity/fedora35_mingw.def
index c2108a378c..fd026c78d7 100644
--- a/tools/singularity/fedora35_mingw.def
+++ b/tools/singularity/fedora35_mingw.def
@@ -49,7 +49,7 @@ From: fedora:35
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.0
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/fedora36_mingw.def b/tools/singularity/fedora36_mingw.def
index 79213e9e92..18acf35d4d 100644
--- a/tools/singularity/fedora36_mingw.def
+++ b/tools/singularity/fedora36_mingw.def
@@ -49,7 +49,7 @@ From: fedora:36
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.4
+        version=2.8.0
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/rocky8.def b/tools/singularity/rocky8.def
index 098fd2b868..8e74a28ddc 100644
--- a/tools/singularity/rocky8.def
+++ b/tools/singularity/rocky8.def
@@ -43,7 +43,7 @@ From: rockylinux/rockylinux:8
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.0
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/ubuntu18.04.def b/tools/singularity/ubuntu18.04.def
index 456d3add56..81fd1159dc 100644
--- a/tools/singularity/ubuntu18.04.def
+++ b/tools/singularity/ubuntu18.04.def
@@ -107,7 +107,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_amd_rocm.def b/tools/singularity/ubuntu18.04_amd_rocm.def
index febdf1172e..88bed62aae 100644
--- a/tools/singularity/ubuntu18.04_amd_rocm.def
+++ b/tools/singularity/ubuntu18.04_amd_rocm.def
@@ -136,7 +136,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def
index 90034285ff..f189768be7 100644
--- a/tools/singularity/ubuntu18.04_gpu.def
+++ b/tools/singularity/ubuntu18.04_gpu.def
@@ -174,7 +174,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_intel_opencl.def b/tools/singularity/ubuntu18.04_intel_opencl.def
index 1f7c136fac..2b75cf09e1 100644
--- a/tools/singularity/ubuntu18.04_intel_opencl.def
+++ b/tools/singularity/ubuntu18.04_intel_opencl.def
@@ -108,7 +108,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_nvidia.def b/tools/singularity/ubuntu18.04_nvidia.def
index 1688b89709..bb2535a9c2 100644
--- a/tools/singularity/ubuntu18.04_nvidia.def
+++ b/tools/singularity/ubuntu18.04_nvidia.def
@@ -107,7 +107,7 @@ From: nvidia/cuda:11.6.2-devel-ubuntu18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04.def b/tools/singularity/ubuntu20.04.def
index 5665546eda..1d1d695b6b 100644
--- a/tools/singularity/ubuntu20.04.def
+++ b/tools/singularity/ubuntu20.04.def
@@ -102,7 +102,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_amd_rocm.def b/tools/singularity/ubuntu20.04_amd_rocm.def
index 6034014370..f53e899d41 100644
--- a/tools/singularity/ubuntu20.04_amd_rocm.def
+++ b/tools/singularity/ubuntu20.04_amd_rocm.def
@@ -123,7 +123,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_gpu.def b/tools/singularity/ubuntu20.04_gpu.def
index f7bab1ee9d..5932bb03b5 100644
--- a/tools/singularity/ubuntu20.04_gpu.def
+++ b/tools/singularity/ubuntu20.04_gpu.def
@@ -161,7 +161,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_intel_opencl.def b/tools/singularity/ubuntu20.04_intel_opencl.def
index c02d2cd3a4..9049e87ebc 100644
--- a/tools/singularity/ubuntu20.04_intel_opencl.def
+++ b/tools/singularity/ubuntu20.04_intel_opencl.def
@@ -101,7 +101,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_nvidia.def b/tools/singularity/ubuntu20.04_nvidia.def
index a4cdccc49a..9fb2de768b 100644
--- a/tools/singularity/ubuntu20.04_nvidia.def
+++ b/tools/singularity/ubuntu20.04_nvidia.def
@@ -103,7 +103,7 @@ From: nvidia/cuda:11.6.2-devel-ubuntu20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_oneapi.def b/tools/singularity/ubuntu20.04_oneapi.def
index a5d59efbc5..1f6d34f7d9 100644
--- a/tools/singularity/ubuntu20.04_oneapi.def
+++ b/tools/singularity/ubuntu20.04_oneapi.def
@@ -140,7 +140,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu22.04.def b/tools/singularity/ubuntu22.04.def
index 62a24e81f3..f20b93c187 100644
--- a/tools/singularity/ubuntu22.04.def
+++ b/tools/singularity/ubuntu22.04.def
@@ -102,7 +102,7 @@ From: ubuntu:22.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
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/data.py b/tools/tinker/data.py
index b75536da93..5d6951422f 100644
--- a/tools/tinker/data.py
+++ b/tools/tinker/data.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/tinker/tinker2lmp.py b/tools/tinker/tinker2lmp.py
index fe80be9a14..e3ae59748c 100644
--- a/tools/tinker/tinker2lmp.py
+++ b/tools/tinker/tinker2lmp.py
@@ -28,18 +28,16 @@ DELTA = 0.001     # delta on LAMMPS shrink-wrap box size, in Angstroms
 
 # print an error message and exit
 
-def error(txt=""):
-  if not txt:
-    print("Syntax: tinker2lmp.py -switch args ...")
-    print("  -xyz file")
-    print("  -amoeba file")
-    print("  -hippo file")
-    print("  -data file")
-    print("  -bitorsion file")
-    print("  -nopbc")
-    print("  -pbc xhi yhi zhi")
-  else: print("ERROR:",txt)
-  #sys.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
 
@@ -55,7 +53,7 @@ class XYZfile(object):
     y = []
     z = []
     bonds = []
-    
+
     for line in lines[1:natoms+1]:
       words = line.split()
       id.append(int(words[0]))
@@ -89,19 +87,19 @@ class XYZfile(object):
     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])
@@ -120,7 +118,7 @@ class XYZfile(object):
         elif zi < zj: zimage = -1
         elif zi > zj: zimage = 1
         oneflags.append((ximage,yimage,zimage))
-        
+
       imageflags.append(oneflags)
 
     self.imageflags = imageflags
@@ -128,7 +126,7 @@ class XYZfile(object):
   # 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
@@ -140,11 +138,11 @@ class XYZfile(object):
     z = self.z
     bonds = self.bonds
     imageflags = self.imageflags
-    
+
     xbox = boxhi[0]
     ybox = boxhi[1]
     zbox = boxhi[2]
-    
+
     idnew = []
     labelnew = []
     typenew = []
@@ -168,23 +166,23 @@ class XYZfile(object):
 
             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
@@ -193,12 +191,12 @@ class XYZfile(object):
 
               # 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
@@ -209,7 +207,7 @@ class XYZfile(object):
     self.bonds = bondsnew
 
   # write out new xyzfile for replicated system
-  
+
   def output(self,outfile):
     fp = open(outfile,'w')
     words = self.header.split()
@@ -224,32 +222,32 @@ class XYZfile(object):
     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
@@ -276,7 +274,7 @@ class PRMfile(object):
     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):
@@ -284,7 +282,7 @@ class PRMfile(object):
     return -1
 
   # scalar params
-  
+
   def force_field_definition(self):
     iline = self.find_section("Force Field Definition")
     iline += 3
@@ -301,7 +299,7 @@ class PRMfile(object):
       iline += 1
 
   # atom classes and masses
-  
+
   def peratom(self):
     classes = []
     masses = []
@@ -320,12 +318,12 @@ class PRMfile(object):
     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 = []
 
@@ -338,9 +336,9 @@ class PRMfile(object):
 
     self.classes = classes_new
     self.masses = masses_new
-    
+
   # polarization groups
-  
+
   def polarize(self):
     polgroup = []
     iline = self.find_section("Dipole Polarizability Parameters")
@@ -362,7 +360,7 @@ class PRMfile(object):
     return polgroup
 
   # convert PRMfile params to LAMMPS bond_style class2 params
-  
+
   def bonds(self):
     params = []
     iline = self.find_section("Bond Stretching Parameters")
@@ -384,11 +382,11 @@ class PRMfile(object):
           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
@@ -405,7 +403,7 @@ class PRMfile(object):
         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])
@@ -421,14 +419,14 @@ class PRMfile(object):
           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
@@ -440,7 +438,7 @@ class PRMfile(object):
             params.append((class1,class2,class3,[option1,option2]))
           else:
             params.append((class1,class2,class3,[option1,option2,option3]))
-          
+
       iline += 1
     return params
 
@@ -448,7 +446,7 @@ class PRMfile(object):
   # 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")
@@ -471,15 +469,15 @@ class PRMfile(object):
           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:
-            error("1st bond in BondAngle term not found: %d %d %d" % \
-                  (class1,class2,class3))
             # 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:
@@ -487,17 +485,17 @@ class PRMfile(object):
           elif (class3,class2) in bdict:
             lmp4 = bdict[(class3,class2)]
           else:
-            error("2nd bond in BondAngle term not found: %d %d %d" % \
-                  (class1,class2,class3))
             # 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")
@@ -512,11 +510,11 @@ class PRMfile(object):
           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: 
+          if (len(words)-5) % 3:
             error("torsion does not have triplets of params: %d %d %d %d" % \
                   (class1,class2,class3,class4))
 
@@ -531,13 +529,13 @@ class PRMfile(object):
             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")
@@ -557,10 +555,10 @@ class PRMfile(object):
           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")
@@ -579,7 +577,7 @@ class PRMfile(object):
           value2 = float(words[5])
           lmp1 = value1
           lmp2 = value2
-            
+
           params.append((class1,class2,class3,lmp1,lmp2))
       iline += 1
     return params
@@ -601,7 +599,7 @@ class PRMfile(object):
           class2 = int(words[2])
           value1 = float(words[3])
           lmp1 = value1
-            
+
           params.append((class1,class2,lmp1))
       iline += 1
     return params
@@ -646,7 +644,7 @@ class PRMfile(object):
 # ----------------------------------------
 # main program
 # ----------------------------------------
-    
+
 args = sys.argv[1:]
 narg = len(args)
 
@@ -714,7 +712,7 @@ 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)
@@ -731,7 +729,7 @@ if repflag:
   boxhi[0] *= nxrep
   boxhi[1] *= nyrep
   boxhi[2] *= nzrep
-  
+
 # create LAMMPS box bounds based on pbcflag
 
 natoms = xyz.natoms
@@ -750,7 +748,7 @@ else:
     zlo = min(zlo,float(z[i]))
     xhi = max(xhi,float(x[i]))
     yhi = max(yhi,float(y[i]))
-    zhi = max(zhi,float(z[i]))  
+    zhi = max(zhi,float(z[i]))
   boxlo = [xlo-DELTA,ylo-DELTA,zlo-DELTA]
   boxhi = [xhi+DELTA,yhi+DELTA,zhi+DELTA]
 
@@ -941,7 +939,7 @@ for atom1 in id:
     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]
@@ -1006,7 +1004,7 @@ 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 = []
@@ -1016,17 +1014,17 @@ for atom1,atom2 in blist:
   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
@@ -1047,7 +1045,7 @@ 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 = []
@@ -1072,11 +1070,11 @@ for i,one in enumerate(alist):
     #   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
@@ -1093,41 +1091,43 @@ for i,one in enumerate(alist):
 
     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)
-        #sys.exit()      NOTE: allow this for now
+
+      #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)
+      #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)
-        #sys.exit()     NOTE: allow this for now
-        
+
+      #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
@@ -1138,7 +1138,7 @@ for i,one in enumerate(alist):
 
   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))
@@ -1157,7 +1157,7 @@ for v1,v2,v3,v4,v5,v6,v7 in prm.bondangleparams:
 baparams = []
 
 for itype in range(len(aparams)):
-  iangle = atype.index(itype+1) 
+  iangle = atype.index(itype+1)
   atom1,atom2,atom3 = alist[iangle]
   type1 = type[atom1-1]
   type2 = type[atom2-1]
@@ -1171,9 +1171,10 @@ for itype in range(len(aparams)):
   elif (c3,c2,c1) in badict:
     n1,n2,r1,r2 = badict[(c3,c2,c1)]
   else:
-    print("Bond-stretch angle triplet not found: %d %d %d" % (c1,c2,c3))
+    # 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
@@ -1188,7 +1189,7 @@ for v1,v2,v3,v4,v5 in prm.ureyparams:
 ubparams = []
 
 for itype in range(len(aparams)):
-  iangle = atype.index(itype+1) 
+  iangle = atype.index(itype+1)
   atom1,atom2,atom3 = alist[iangle]
   type1 = type[atom1-1]
   type2 = type[atom2-1]
@@ -1198,7 +1199,7 @@ for itype in range(len(aparams)):
   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]
@@ -1211,7 +1212,7 @@ for itype in range(len(aparams)):
     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
@@ -1243,7 +1244,7 @@ for atom1,atom2,atom3,atom4 in dlist:
   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:
@@ -1289,11 +1290,11 @@ for atom1,atom2,atom3,atom4 in olist:
 
   # 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)
@@ -1319,7 +1320,7 @@ 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 = []
@@ -1333,7 +1334,7 @@ for tmp1,tmp2,atom1,atom2,tmp3,tmp4 in pitorsionlist:
 
   # 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)]
@@ -1344,7 +1345,7 @@ for tmp1,tmp2,atom1,atom2,tmp3,tmp4 in pitorsionlist:
       pitorsionparams.append(v1)
       flags[m] = len(pitorsionparams)
     pitorsiontype.append(flags[m])
-    
+
 # replace original pitorsionlist with reduced version
 
 pitorsionlist = pitorsionlist_reduced
@@ -1384,7 +1385,7 @@ for atom1,atom2,atom3,atom4,atom5 in bitorsionlist:
 
   # 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)]
@@ -1395,7 +1396,7 @@ for atom1,atom2,atom3,atom4,atom5 in bitorsionlist:
       bitorsionparams.append(v1)
       flags[m] = len(bitorsionparams)
     bitorsiontype.append(flags[m])
-    
+
 # replace original bitorsionlist with reduced version
 
 bitorsionlist = bitorsionlist_reduced
@@ -1436,7 +1437,7 @@ bitorsionlist = bitorsionlist_reduced
 #      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
 # ----------------------------------------
@@ -1494,7 +1495,7 @@ 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]
@@ -1502,7 +1503,7 @@ if nbonds:
     lines.append(line+'\n')
   d.sections["Bond Coeffs"] = lines
 
-  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')
@@ -1511,7 +1512,7 @@ if nbonds:
 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]
@@ -1533,7 +1534,7 @@ if nangles:
     lines.append(line+'\n')
   d.sections["UreyBradley Coeffs"] = lines
 
-  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')
@@ -1542,7 +1543,7 @@ if nangles:
 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]
@@ -1550,7 +1551,7 @@ if ndihedrals:
     lines.append(line+'\n')
   d.sections["Dihedral Coeffs"] = lines
 
-  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')
@@ -1559,7 +1560,7 @@ if ndihedrals:
 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]
@@ -1567,7 +1568,7 @@ if nimpropers:
     lines.append(line+'\n')
   d.sections["Improper Coeffs"] = lines
 
-  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')
@@ -1576,7 +1577,7 @@ if nimpropers:
 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]
@@ -1584,7 +1585,7 @@ if npitorsions:
     lines.append(line+'\n')
   d.sections["PiTorsion Coeffs"] = lines
 
-  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])
@@ -1595,7 +1596,7 @@ 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)
@@ -1613,8 +1614,8 @@ if nbitorsions:
         xgrid,ygrid,value = array[ix][iy]
         print(" ",xgrid,ygrid,value, file=fp)
   fp.close()
-  
-  lines = [] 
+
+  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])
@@ -1629,7 +1630,7 @@ print("Natoms =",natoms)
 print("Ntypes =",ntypes)
 print("Tinker XYZ types =",len(tink2lmp))
 print("Tinker PRM types =",prm.ntypes)
-#print "Tinker groups =",ngroups
+#print("Tinker groups =",ngroups)
 print("Nmol =",nmol)
 print("Nbonds =",nbonds)
 print("Nangles =",nangles)
diff --git a/tools/valgrind/OpenMP.supp b/tools/valgrind/OpenMP.supp
index 15531fa8ec..0227818262 100644
--- a/tools/valgrind/OpenMP.supp
+++ b/tools/valgrind/OpenMP.supp
@@ -81,7 +81,7 @@
    obj:*
 }
 {
-   OpnMP_init_part7
+   OpenMP_init_part7
    Memcheck:Leak
    match-leak-kinds: reachable
    fun:malloc
@@ -91,7 +91,7 @@
    obj:*
 }
 {
-   OpnMP_init_part8
+   OpenMP_init_part8
    Memcheck:Leak
    match-leak-kinds: reachable
    fun:malloc
@@ -101,7 +101,7 @@
    obj:*
 }
 {
-   OpnMP_init_part9
+   OpenMP_init_part9
    Memcheck:Leak
    match-leak-kinds: possible
    fun:calloc
@@ -113,7 +113,7 @@
    obj:*
 }
 {
-   OpnMP_init_part10
+   OpenMP_init_part10
    Memcheck:Leak
    match-leak-kinds: reachable
    fun:malloc
@@ -124,7 +124,7 @@
    obj:*
 }
 {
-   OpnMP_init_part11
+   OpenMP_init_part11
    Memcheck:Leak
    match-leak-kinds: possible
    fun:calloc
@@ -135,7 +135,7 @@
    obj:*
 }
 {
-   OpnMP_open_part1
+   OpenMP_open_part1
    Memcheck:Leak
    match-leak-kinds: reachable
    fun:malloc
@@ -149,7 +149,7 @@
    fun:_dl_open
 }
 {
-   OpnMP_open_part2
+   OpenMP_open_part2
    Memcheck:Leak
    match-leak-kinds: reachable
    fun:calloc
@@ -162,3 +162,13 @@
    ...
    fun:_dl_open
 }
+{
+   OpenMP_team_part1
+   Memcheck:Leak
+   match-leak-kinds: reachable
+   fun:memalign
+   fun:gomp_aligned_alloc
+   fun:gomp_new_team
+   fun:GOMP_parallel
+}
+
diff --git a/tools/valgrind/README b/tools/valgrind/README
index 8a32f7928c..63c440f7b2 100644
--- a/tools/valgrind/README
+++ b/tools/valgrind/README
@@ -14,5 +14,5 @@ valgrind --show-leak-kinds=all --track-origins=yes \
    --suppressions=/path/to/lammps/tools/valgrind/readline.supp \
     lmp -in in.melt
 
-Last update: 2021-08-04
+Last update: 2022-08-11
 
diff --git a/tools/vim/README.txt b/tools/vim/README.txt
index 29ce1822b8..9f4fdac67e 100644
--- a/tools/vim/README.txt
+++ b/tools/vim/README.txt
@@ -3,50 +3,50 @@
 
 The files provided in this directory will enable syntax highlighting
 for the lammps script syntax in vim. The simulation scripts have to
-end on *.lmp or start with in.* (see mysyntax.vim).  
-By far not all commands are included
-in the syntax file (lammps.vim). You can easily add new ones.
+end on .lmp or .in or start with in. (see mysyntax.vim or filetype.vim).
+By far not all commands are included in the syntax file (lammps.vim).
+You can easily add new ones.
 
 =To enable the highlighting (compatible with old versions of VIM):
 ============================
-(0)   Create a ~/.vimrc
+(1)   Create a ~/.vimrc
       You can have a look in /usr/share/vim/vim*/vimrc_example.vim
-(1)   Insert in ~/.vimrc
+(2)   Insert in ~/.vimrc
          let mysyntaxfile = "~/.vim/mysyntax.vim"
       just before
          syntax on
-(2)   Create directory ~/.vim and place mysyntax.vim and lammps.vim there
+(3)   Create directory ~/.vim and place mysyntax.vim and lammps.vim there
 
 =Here is an alternate method for VIM Version 7.2 and later:
 ===========================================================
 
-(0) Create/edit ~/.vimrc to contain:
+(1) Create/edit ~/.vimrc to contain:
          syntax on
-(1) Create directories ~/.vim/syntax and ~/.vim/ftdetect
-(2) Copy lammps.vim to ~/.vim/syntax/lammps.vim
-(3) Copy filetype.vim to ~/.vim/ftdetect/lammps.vim
-
-
-Gerolf Ziegenhain <gerolf@ziegenhain.com> 2007
+(2) Create directories ~/.vim/syntax and ~/.vim/ftdetect
+(3) Copy lammps.vim to ~/.vim/syntax/lammps.vim
+(4) Copy filetype.vim to ~/.vim/ftdetect/lammps.vim
 
 Distribution Packaging guidelines:
 ==================================
 
-(0) Copy lammps.vim to ${VIMFILES}/syntax/lammps.vim
-(1) Copy filetype.vim as ${VIMFILES}/ftdetect/lammps.vim
+(1) Copy lammps.vim to ${VIMFILES}/syntax/lammps.vim
+(2) Copy filetype.vim as ${VIMFILES}/ftdetect/lammps.vim
 
 ${VIMFILES} is typically /usr/share/vim/vimfiles
 Consult your packaging guidlines for exact location.
 
+Gerolf Ziegenhain <gerolf@ziegenhain.com> 2007
+
+=Disable insertion of <TAB> characters
+========================================
+
+(1) The LAMMPS developers strongly discourage writing
+   files (input and C++ source code) with <TAB> characters.
+   To change the default behavior of vim use in your vimrc:
+       set expandtab
+
 ---------------
 
 updated by Sam Bateman, 11/2010
 updated by Aidan Thompson, 12/2010
-
-Sam Bateman
-Naval Research Laboratory
-Code 7434
-1005 Balch Blvd.
-Stennis Space Center, MS 39529
-Phone: (228) 688-4328
-Email: sam.bateman@nrlssc.navy.mil
+updated by Axel Kohlmeyer, 08/2022
diff --git a/tools/vim/filetype.vim b/tools/vim/filetype.vim
index 8bc2315144..227a531e8a 100644
--- a/tools/vim/filetype.vim
+++ b/tools/vim/filetype.vim
@@ -1,4 +1,5 @@
 augroup filetypedetect
  au! BufRead,BufNewFile in.*           setfiletype lammps
  au! BufRead,BufNewFile *.lmp          setfiletype lammps
+ au! BufRead,BufNewFile *.in           setfiletype lammps
 augroup END
diff --git a/tools/vim/lammps.vim b/tools/vim/lammps.vim
index 69676ba451..008ae1ee3f 100644
--- a/tools/vim/lammps.vim
+++ b/tools/vim/lammps.vim
@@ -1,64 +1,65 @@
 " Vim syntax file
-" Language:	         Lammps Simulation Script File
+" Language:              Lammps Simulation Script File
 " Maintainer:        Gerolf Ziegenhain <gerolf@ziegenhain.com>
-" Updates:           Axel Kohlmeyer <akohlmey@gmail.com>, Sam Bateman <sam.bateman@nrlssc.navy.mil>, Daniel Möller Montull <d.moller.m@gmail.com>
-" Latest Revision:   2019-06-11
+" Updates:           Axel Kohlmeyer <akohlmey@gmail.com>, Sam Bateman <sam.bateman@nrlssc.navy.mil>, Daniel Möller Montull <d.moller.m@gmail.com>, Eryk Skalinski <eskalinski@protonmail.com>
+" Latest Revision:   2022-08-17
 
 syn clear
 
-syn keyword	lammpsOutput	log write_data write_dump info shell write_restart restart dump undump thermo thermo_modify thermo_style print timer
-syn keyword	lammpsRead	include read_restart read_data read_dump molecule
-syn keyword	lammpsLattice	boundary units atom_style lattice region create_box create_atoms dielectric
-syn keyword	lammpsLattice	delete_atoms displace_atoms change_box dimension replicate
-syn keyword	lammpsParticle	pair_coeff pair_style pair_modify pair_write mass velocity angle_coeff angle_style
-syn keyword	lammpsParticle	atom_modify atom_style bond_coeff bond_style bond_write create_bonds delete_bonds kspace_style
-syn keyword	lammpsParticle	kspace_modify dihedral_style dihedral_coeff improper_style improper_coeff
-syn keyword	lammpsSetup	min_style fix_modify run_style timestep neighbor neigh_modify fix unfix suffix special_bonds
-syn keyword	lammpsSetup	balance box clear comm_modify comm_style newton package processors reset_ids reset_timestep
-syn keyword	lammpsRun	minimize run rerun tad neb prd quit server temper temper/grem temper/npt
-syn keyword	lammpsRun	min/spin message hyper dynamical_matrix
-syn keyword	lammpsDefine	variable group compute python set uncompute kim_query
+syn keyword     lammpsOutput    log write_data write_dump info shell write_restart restart dump undump thermo thermo_modify thermo_style print timer
+syn keyword     lammpsRead      include read_restart read_data read_dump molecule
+syn keyword     lammpsLattice   boundary units atom_style lattice region create_box create_atoms dielectric
+syn keyword     lammpsLattice   delete_atoms displace_atoms change_box dimension replicate
+syn keyword     lammpsParticle  pair_coeff pair_style pair_modify pair_write mass velocity angle_coeff angle_style
+syn keyword     lammpsParticle  atom_modify atom_style bond_coeff bond_style bond_write create_bonds delete_bonds kspace_style
+syn keyword     lammpsParticle  kspace_modify dihedral_style dihedral_coeff improper_style improper_coeff
+syn keyword     lammpsSetup     min_style fix_modify run_style timestep neighbor neigh_modify fix unfix suffix special_bonds
+syn keyword     lammpsSetup     balance box clear comm_modify comm_style newton package processors reset_ids reset_timestep
+syn keyword     lammpsRun       minimize run rerun tad neb prd quit server temper temper/grem temper/npt
+syn keyword     lammpsRun       min/spin message hyper dynamical_matrix
+syn keyword     lammpsDefine    variable group compute python set uncompute kim_query
 
-syn keyword	lammpsRepeat	jump next loop
+syn keyword     lammpsRepeat    jump next loop
 
-syn keyword	lammpsOperator	equal add sub mult div
+syn keyword     lammpsOperator  equal add sub mult div
 
-syn keyword	lammpsConditional if then elif else
+syn keyword     lammpsConditional if then elif else
 
-syn keyword	lammpsSpecial	EDGE NULL &
+syn keyword     lammpsSpecial   EDGE NULL &
 
-syn region	lammpsString	start=+'+ end=+'+	oneline
-syn region	lammpsString	start=+"+ end=+"+	oneline
+syn region      lammpsString    start=+'+ end=+'+       oneline
+syn region      lammpsString    start=+"+ end=+"+       oneline
 
-syn match	lammpsNumber	"\<[0-9]\+[ij]\=\>"
-syn match	lammpsFloat	"\<[0-9]\+\.[0-9]*\([edED][-+]\=[0-9]\+\)\=[ij]\=\>"
-syn match	lammpsFloat	"\.[0-9]\+\([edED][-+]\=[0-9]\+\)\=[ij]\=\>"
-syn match	lammpsFloat	"\<[0-9]\+[edED][-+]\=[0-9]\+[ij]\=\>"
+syn match       lammpsNumber    "\<[0-9]\+[ij]\=\>"
+syn match       lammpsFloat     "\<[0-9]\+\.[0-9]*\([edED][-+]\=[0-9]\+\)\=[ij]\=\>"
+syn match       lammpsFloat     "\.[0-9]\+\([edED][-+]\=[0-9]\+\)\=[ij]\=\>"
+syn match       lammpsFloat     "\<[0-9]\+[edED][-+]\=[0-9]\+[ij]\=\>"
 
-syn match	lammpsComment	"#\(.*&\s*\n\)*.*$"
+syn match       lammpsComment   "#\(.*&\s*\n\)*.*$"
 
-syn match	lammpsVariable	"\$\({[a-zA-Z0-9_]\+}\)"
-syn match	lammpsVariable	"\$[A-Za-z]"
+syn match       lammpsVariable  "\$\({[a-zA-Z0-9_]\+}\)"
+syn match       lammpsVariable  "\$[A-Za-z]"
 
 if !exists("did_lammps_syntax_inits")
   let did_lammps_syntax_inits = 1
-  hi link lammpsOutput		Function
-  hi link lammpsRepeat		Repeat
-  hi link lammpsRead		Include
-  hi link lammpsLattice		Typedef
-  hi link lammpsParticle	Typedef
-  hi link lammpsSetup		Typedef
-  hi link lammpsDefine		Define
-  hi link lammpsRun		Statement
-  hi link lammpsNumber		Number
-  hi link lammpsFloat		Float
-  hi link lammpsString		String
-  hi link lammpsComment		Comment
-  hi link lammpsLoop		Repeat
-  hi link lammpsVariable	Identifier
-  hi link lammpsConditional	Conditional
-  hi link lammpsOperator	Operator
-  hi link lammpsSpecial		Number
+  hi def link lammpsOutput              Function
+  hi def link lammpsRepeat              Repeat
+  hi def link lammpsRead                Include
+  hi def link lammpsLattice             Typedef
+  hi def link lammpsParticle            Typedef
+  hi def link lammpsSetup               Typedef
+  hi def link lammpsDefine              Define
+  hi def link lammpsRun                 Statement
+  hi def link lammpsNumber              Number
+  hi def link lammpsFloat               Float
+  hi def link lammpsString              String
+  hi def link lammpsComment             Comment
+  hi def link lammpsLoop                Repeat
+  hi def link lammpsVariable            Identifier
+  hi def link lammpsConditional         Conditional
+  hi def link lammpsOperator            Operator
+  hi def link lammpsSpecial             Number
 endif
 
 let b:current_syntax = "lammps"
+" vim: set expandtab
diff --git a/tools/vim/mysyntax.vim b/tools/vim/mysyntax.vim
index 9fe9071b3a..71b8bf8598 100644
--- a/tools/vim/mysyntax.vim
+++ b/tools/vim/mysyntax.vim
@@ -1,4 +1,5 @@
 augroup syntax
 au  BufNewFile,BufReadPost *.lmp so ~/.vim/lammps.vim
 au  BufNewFile,BufReadPost in.* so ~/.vim/lammps.vim
+au  BufNewFile,BufReadPost *.in so ~/.vim/lammps.vim
 augroup END
diff --git a/tools/vim/vimrc b/tools/vim/vimrc
index 724e077eac..3498b779c6 100644
--- a/tools/vim/vimrc
+++ b/tools/vim/vimrc
@@ -1,2 +1,4 @@
 let mysyntaxfile = "~/.vim/mysyntax.vim"
 syntax on
+" do not create <TAB> characters
+set expandtab
diff --git a/unittest/c-library/test_library_properties.cpp b/unittest/c-library/test_library_properties.cpp
index 9bfea75d40..56c89a6c13 100644
--- a/unittest/c-library/test_library_properties.cpp
+++ b/unittest/c-library/test_library_properties.cpp
@@ -14,8 +14,8 @@
 #define STRINGIFY(val) XSTR(val)
 #define XSTR(val) #val
 
-using ::LAMMPS_NS::platform::path_join;
 using ::LAMMPS_NS::tagint;
+using ::LAMMPS_NS::platform::path_join;
 using ::testing::HasSubstr;
 using ::testing::StartsWith;
 using ::testing::StrEq;
diff --git a/unittest/c-library/test_library_scatter_gather.cpp b/unittest/c-library/test_library_scatter_gather.cpp
index 25e3dde787..c2b1604091 100644
--- a/unittest/c-library/test_library_scatter_gather.cpp
+++ b/unittest/c-library/test_library_scatter_gather.cpp
@@ -14,9 +14,9 @@
 #define STRINGIFY(val) XSTR(val)
 #define XSTR(val) #val
 
-using ::LAMMPS_NS::platform::path_join;
 using ::LAMMPS_NS::bigint;
 using ::LAMMPS_NS::tagint;
+using ::LAMMPS_NS::platform::path_join;
 using ::testing::HasSubstr;
 using ::testing::StartsWith;
 
diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt
index deeee00f71..858e6068e0 100644
--- a/unittest/commands/CMakeLists.txt
+++ b/unittest/commands/CMakeLists.txt
@@ -29,6 +29,15 @@ add_executable(test_delete_atoms test_delete_atoms.cpp)
 target_link_libraries(test_delete_atoms PRIVATE lammps GTest::GMock)
 add_test(NAME DeleteAtoms COMMAND test_delete_atoms)
 
+add_executable(test_set_property test_set_property.cpp)
+target_link_libraries(test_set_property PRIVATE lammps GTest::GMock)
+add_test(NAME SetProperty COMMAND test_set_property)
+
+add_executable(test_labelmap test_labelmap.cpp)
+target_compile_definitions(test_labelmap PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
+target_link_libraries(test_labelmap PRIVATE lammps GTest::GMock)
+add_test(NAME Labelmap COMMAND test_labelmap)
+
 add_executable(test_variables test_variables.cpp)
 target_link_libraries(test_variables PRIVATE lammps GTest::GMock)
 add_test(NAME Variables COMMAND test_variables)
diff --git a/unittest/commands/test_compute_global.cpp b/unittest/commands/test_compute_global.cpp
index e21acdbca0..95164d4a09 100644
--- a/unittest/commands/test_compute_global.cpp
+++ b/unittest/commands/test_compute_global.cpp
@@ -26,8 +26,6 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-using LAMMPS_NS::utils::split_words;
-
 namespace LAMMPS_NS {
 
 #define STRINGIFY(val) XSTR(val)
@@ -296,7 +294,6 @@ TEST_F(ComputeGlobalTest, Reduction)
     EXPECT_DOUBLE_EQ(rep[2], 26);
     EXPECT_DOUBLE_EQ(rep[3], max[0]);
 }
-
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
@@ -304,12 +301,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_delete_atoms.cpp b/unittest/commands/test_delete_atoms.cpp
index 34498e9fa2..2a7cab4718 100644
--- a/unittest/commands/test_delete_atoms.cpp
+++ b/unittest/commands/test_delete_atoms.cpp
@@ -31,9 +31,6 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-using LAMMPS_NS::MathConst::MY_PI;
-using LAMMPS_NS::utils::split_words;
-
 namespace LAMMPS_NS {
 using ::testing::ContainsRegex;
 using ::testing::ExitedWithCode;
@@ -164,12 +161,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp
index b0706ea775..8247675b82 100644
--- a/unittest/commands/test_groups.cpp
+++ b/unittest/commands/test_groups.cpp
@@ -122,13 +122,13 @@ TEST_F(GroupTest, EmptyDelete)
     TEST_FAILURE(".*ERROR: Illegal group command.*", command("group new2 delete xxx"););
     TEST_FAILURE(".*ERROR: Cannot delete group all.*", command("group all delete"););
     TEST_FAILURE(".*ERROR: Could not find group delete.*", command("group new0 delete"););
-    TEST_FAILURE(".*ERROR: Cannot delete group currently used by a fix.*",
+    TEST_FAILURE(".*ERROR: Cannot delete group new2 currently used by fix.*",
                  command("group new2 delete"););
-    TEST_FAILURE(".*ERROR: Cannot delete group currently used by a compute.*",
+    TEST_FAILURE(".*ERROR: Cannot delete group new3 currently used by compute.*",
                  command("group new3 delete"););
-    TEST_FAILURE(".*ERROR: Cannot delete group currently used by a dump.*",
+    TEST_FAILURE(".*ERROR: Cannot delete group new4 currently used by dump.*",
                  command("group new4 delete"););
-    TEST_FAILURE(".*ERROR: Cannot delete group currently used by atom_modify.*",
+    TEST_FAILURE(".*ERROR: Cannot delete group new5 currently used by atom_modify.*",
                  command("group new5 delete"););
 }
 
@@ -316,13 +316,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp
index 953b4e5a00..1bb070ad6c 100644
--- a/unittest/commands/test_kim_commands.cpp
+++ b/unittest/commands/test_kim_commands.cpp
@@ -683,13 +683,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_labelmap.cpp b/unittest/commands/test_labelmap.cpp
new file mode 100644
index 0000000000..8688575767
--- /dev/null
+++ b/unittest/commands/test_labelmap.cpp
@@ -0,0 +1,320 @@
+/* ----------------------------------------------------------------------
+   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 "lammps.h"
+
+#include "atom.h"
+#include "compute.h"
+#include "domain.h"
+#include "info.h"
+#include "label_map.h"
+#include "math_const.h"
+#include "modify.h"
+
+#include "../testing/core.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#define STRINGIFY(val) XSTR(val)
+#define XSTR(val) #val
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+using ::testing::ContainsRegex;
+using ::testing::ExitedWithCode;
+using ::testing::StrEq;
+
+namespace LAMMPS_NS {
+class LabelMapTest : public LAMMPSTest {
+protected:
+    Atom *atom;
+    Domain *domain;
+    void SetUp() override
+    {
+        testbinary = "LabelMapTest";
+        args       = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"};
+        LAMMPSTest::SetUp();
+        atom   = lmp->atom;
+        domain = lmp->domain;
+    }
+
+    void TearDown() override { LAMMPSTest::TearDown(); }
+};
+
+TEST_F(LabelMapTest, Atoms)
+{
+    EXPECT_EQ(atom->natoms, 0);
+    EXPECT_EQ(domain->box_exist, 0);
+    EXPECT_EQ(atom->labelmapflag, 0);
+    EXPECT_EQ(atom->types_style, Atom::NUMERIC);
+    ASSERT_EQ(atom->lmap, nullptr);
+    TEST_FAILURE(".*ERROR: Labelmap command before simulation box is.*",
+                 command("labelmap atom 3 C1"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 4 box");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(domain->box_exist, 1);
+    EXPECT_EQ(atom->lmap, nullptr);
+    EXPECT_EQ(atom->labelmapflag, 0);
+    EXPECT_EQ(utils::expand_type(FLERR, "C1", Atom::ATOM, lmp), nullptr);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap atom 2 N1");
+    command("labelmap atom 3 O1 4 H1");
+    command("mass * 1.0");
+    command("mass O1 3.0");
+    command("mass N1 2.0");
+    command("mass H1 4.0");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(atom->labelmapflag, 1);
+    ASSERT_NE(atom->lmap, nullptr);
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_DOUBLE_EQ(atom->mass[1], 1.0);
+    EXPECT_DOUBLE_EQ(atom->mass[2], 2.0);
+    EXPECT_DOUBLE_EQ(atom->mass[3], 3.0);
+    EXPECT_DOUBLE_EQ(atom->mass[4], 4.0);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap atom 1 C1 2 N2 3 ' O#' 1 C1 4 H# 2 N3"); // second '#' starts comment
+    command("mass \"O#\" 10.0");
+    END_HIDE_OUTPUT();
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("N2", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("O#", Atom::ATOM), 3);
+    EXPECT_EQ(atom->lmap->find("H", Atom::ATOM), 4);
+    EXPECT_EQ(atom->lmap->find("X", Atom::ATOM), -1);
+    EXPECT_DOUBLE_EQ(atom->mass[3], 10.0);
+
+    EXPECT_EQ(utils::expand_type(FLERR, "1", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "*3", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "1*2", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "*", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "**", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "1*2*", Atom::ATOM, lmp), nullptr);
+
+    auto expanded = utils::expand_type(FLERR, "C1", Atom::ATOM, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "O#", Atom::ATOM, lmp);
+    EXPECT_THAT(expanded, StrEq("3"));
+    delete[] expanded;
+    TEST_FAILURE(".*ERROR: Atom type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::ATOM, lmp););
+
+    TEST_FAILURE(".*ERROR: Labelmap atom type 0 must be within 1-4.*",
+                 command("labelmap atom 0 C1"););
+    TEST_FAILURE(".*ERROR: Labelmap atom type 5 must be within 1-4.*",
+                 command("labelmap atom 5 C1"););
+    TEST_FAILURE(".*ERROR: Type label string 1C for atom type 1 is invalid.*",
+                 command("labelmap atom 1 1C"););
+    TEST_FAILURE(".*ERROR: Type label string #C for atom type 1 is invalid.*",
+                 command("labelmap atom 1 '#C'"););
+    TEST_FAILURE(".*ERROR: Type label string CA CB for atom type 1 is invalid.*",
+                 command("labelmap atom 1 ' CA CB '"););
+    TEST_FAILURE(".*ERROR: Type label string \\*C for atom type 1 is invalid.*",
+                 command("labelmap atom 1 *C"););
+    TEST_FAILURE(".*ERROR: The atom type label N2 is already in use for type 2.*",
+                 command("labelmap atom 1 N2"););
+
+    TEST_FAILURE(".*ERROR: No bond types allowed with current box settings.*",
+                 command("labelmap bond 1 C1-C1"););
+    TEST_FAILURE(".*ERROR: No angle types allowed with current box settings.*",
+                 command("labelmap angle 1 C1-C1-C1"););
+    TEST_FAILURE(".*ERROR: No dihedral types allowed with current box settings.*",
+                 command("labelmap dihedral 1 C1-C1-C1-C1"););
+    TEST_FAILURE(".*ERROR: No improper types allowed with current box settings.*",
+                 command("labelmap improper 1 C1-C1-C1-C1"););
+
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
+                 command("labelmap atom 1 C1 2"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
+                 command("labelmap atom 1 C1 atom 2 C2"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap clear command.*",
+                 command("labelmap clear atom"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap clear command.*",
+                 command("labelmap clear atom bond"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap write command.*",
+                 command("labelmap write"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap write command.*",
+                 command("labelmap write filename xxx"););
+    TEST_FAILURE(".*ERROR: Illegal labelmap atom command: missing argument.*",
+                 command("labelmap atom 1"););
+    TEST_FAILURE(".*ERROR: Illegal labelmap atom command: missing argument.*",
+                 command("labelmap atom"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap clear");
+    command("labelmap atom 3 C1 2 N2");
+    END_HIDE_OUTPUT();
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 3);
+    EXPECT_EQ(atom->lmap->find("N2", Atom::ATOM), 2);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap clear");
+    command("labelmap atom 1 \"C1'\" 2 'C2\"' 3 \"\"\"C1'-C2\" \"\"\" 4 \"\"\" C2\"-C1'\"\"\"");
+    END_HIDE_OUTPUT();
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_EQ(atom->lmap->find("C1'", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("C2\"", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("C1'-C2\"", Atom::ATOM), 3);
+    EXPECT_EQ(atom->lmap->find("C2\"-C1'", Atom::ATOM), 4);
+}
+
+TEST_F(LabelMapTest, Topology)
+{
+    if (!info->has_style("atom", "full")) GTEST_SKIP();
+
+    EXPECT_EQ(atom->natoms, 0);
+    EXPECT_EQ(atom->nbonds, 0);
+    EXPECT_EQ(atom->nangles, 0);
+    EXPECT_EQ(atom->ndihedrals, 0);
+    EXPECT_EQ(atom->nimpropers, 0);
+    EXPECT_EQ(domain->box_exist, 0);
+    EXPECT_EQ(atom->labelmapflag, 0);
+    ASSERT_EQ(atom->lmap, nullptr);
+    TEST_FAILURE(".*ERROR: Labelmap command before simulation box is.*",
+                 command("labelmap atom 3 C1"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style full");
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 2 box bond/types 3 angle/types 2 dihedral/types 1 improper/types 1");
+    command("labelmap atom 1 C1");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(atom->labelmapflag, 1);
+    ASSERT_NE(atom->lmap, nullptr);
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::IMPROPER));
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap atom 2 \"N2'\"");
+    command("labelmap bond 1 C1-N2 2 [C1][C1] 3 N2=N2");
+    command("labelmap angle 1 C1-N2-C1 2 \"\"\" N2'-C1\"-N2' \"\"\"");
+    command("labelmap dihedral 1 'C1-N2-C1-N2'");
+    command("labelmap improper 1 \"C1-N2-C1-N2\"");
+    command("mass C1 12.0");
+    command("mass \"N2'\" 14.0");
+    command("labelmap write labelmap_topology.inc");
+    END_HIDE_OUTPUT();
+
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::IMPROPER));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("N2'", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2", Atom::BOND), 1);
+    EXPECT_EQ(atom->lmap->find("[C1][C1]", Atom::BOND), 2);
+    EXPECT_EQ(atom->lmap->find("N2=N2", Atom::BOND), 3);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1", Atom::ANGLE), 1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::ANGLE), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::DIHEDRAL), 1);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::IMPROPER), 1);
+    EXPECT_EQ(atom->lmap->find("X", Atom::ATOM), -1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::BOND), -1);
+    EXPECT_DOUBLE_EQ(atom->mass[1], 12.0);
+    EXPECT_DOUBLE_EQ(atom->mass[2], 14.0);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap clear");
+    command("labelmap atom 1 C1");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(atom->labelmapflag, 1);
+    ASSERT_NE(atom->lmap, nullptr);
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::IMPROPER));
+
+    BEGIN_HIDE_OUTPUT();
+    command("include labelmap_topology.inc");
+    END_HIDE_OUTPUT();
+
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::IMPROPER));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("N2'", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2", Atom::BOND), 1);
+    EXPECT_EQ(atom->lmap->find("[C1][C1]", Atom::BOND), 2);
+    EXPECT_EQ(atom->lmap->find("N2=N2", Atom::BOND), 3);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1", Atom::ANGLE), 1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::ANGLE), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::DIHEDRAL), 1);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::IMPROPER), 1);
+    EXPECT_EQ(atom->lmap->find("X", Atom::ATOM), -1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::BOND), -1);
+    platform::unlink("labelmap_topology.inc");
+
+    auto expanded = utils::expand_type(FLERR, "N2'", Atom::ATOM, lmp);
+    EXPECT_THAT(expanded, StrEq("2"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "[C1][C1]", Atom::BOND, lmp);
+    EXPECT_THAT(expanded, StrEq("2"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "C1-N2-C1", Atom::ANGLE, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "C1-N2-C1-N2", Atom::DIHEDRAL, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "C1-N2-C1-N2", Atom::IMPROPER, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    TEST_FAILURE(".*ERROR: Bond type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::BOND, lmp););
+    TEST_FAILURE(".*ERROR: Angle type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::ANGLE, lmp););
+    TEST_FAILURE(".*ERROR: Dihedral type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::DIHEDRAL, lmp););
+    TEST_FAILURE(".*ERROR: Improper type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::IMPROPER, lmp););
+}
+} // namespace LAMMPS_NS
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
+
+    // handle arguments passed via environment variable
+    if (const char *var = getenv("TEST_ARGS")) {
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
+        for (auto arg : env) {
+            if (arg == "-v") {
+                verbose = true;
+            }
+        }
+    }
+
+    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
+
+    int rv = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return rv;
+}
diff --git a/unittest/commands/test_lattice_region.cpp b/unittest/commands/test_lattice_region.cpp
index 4f314b1669..257fe6a596 100644
--- a/unittest/commands/test_lattice_region.cpp
+++ b/unittest/commands/test_lattice_region.cpp
@@ -32,8 +32,6 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-using LAMMPS_NS::utils::split_words;
-
 namespace LAMMPS_NS {
 using ::testing::ContainsRegex;
 using ::testing::ExitedWithCode;
@@ -45,7 +43,9 @@ protected:
     {
         testbinary = "LatticeRegionTest";
         LAMMPSTest::SetUp();
-        command("units metal");
+        HIDE_OUTPUT([&] {
+            command("units metal");
+        });
     }
 };
 
@@ -63,7 +63,7 @@ TEST_F(LatticeRegionTest, lattice_none)
     ASSERT_EQ(lattice->basis, nullptr);
 
     TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice"););
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice xxx"););
+    TEST_FAILURE(".*ERROR: Unknown lattice keyword: xxx.*", command("lattice xxx"););
     TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice none 1.0 origin"););
     TEST_FAILURE(".*ERROR: Expected floating point.*", command("lattice none xxx"););
 
@@ -114,10 +114,11 @@ TEST_F(LatticeRegionTest, lattice_sc)
     ASSERT_EQ(lattice->basis[0][1], 0.0);
     ASSERT_EQ(lattice->basis[0][2], 0.0);
 
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
+    TEST_FAILURE(".*ERROR: Invalid lattice origin argument: 1.*",
                  command("lattice sc 1.0 origin 1.0 1.0 1.0"););
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice sc 1.0 origin 1.0"););
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
+    TEST_FAILURE(".*ERROR: Illegal lattice origin command: missing argument.*",
+                 command("lattice sc 1.0 origin 1.0"););
+    TEST_FAILURE(".*ERROR: Unknown lattice keyword: xxx.*",
                  command("lattice sc 1.0 origin 0.0 0.0 0.0 xxx"););
     TEST_FAILURE(".*ERROR: Expected floating point.*",
                  command("lattice sc 1.0 origin xxx 1.0 1.0"););
@@ -195,11 +196,12 @@ TEST_F(LatticeRegionTest, lattice_fcc)
     ASSERT_EQ(lattice->basis[3][1], 0.5);
     ASSERT_EQ(lattice->basis[3][2], 0.5);
 
-    TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
+    TEST_FAILURE(".*ERROR: Invalid basis option in lattice command for non-custom style.*",
                  command("lattice fcc 1.0 basis 0.0 0.0 0.0"););
-    TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
+    TEST_FAILURE(".*ERROR: Invalid a1 option in lattice command for non-custom style.*",
                  command("lattice fcc 1.0 a1 0.0 1.0 0.0"););
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice fcc 1.0 orient w 1 0 0"););
+    TEST_FAILURE(".*ERROR: Unknown lattice orient argument: w.*",
+                 command("lattice fcc 1.0 orient w 1 0 0"););
 
     BEGIN_HIDE_OUTPUT();
     command("dimension 2");
@@ -241,9 +243,9 @@ TEST_F(LatticeRegionTest, lattice_hcp)
     ASSERT_EQ(lattice->a3[1], 0.0);
     ASSERT_DOUBLE_EQ(lattice->a3[2], sqrt(8.0 / 3.0));
 
-    TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
+    TEST_FAILURE(".*ERROR: Invalid a2 option in lattice command for non-custom style.*",
                  command("lattice hcp 1.0 a2 0.0 1.0 0.0"););
-    TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
+    TEST_FAILURE(".*ERROR: Invalid a3 option in lattice command for non-custom style.*",
                  command("lattice hcp 1.0 a3 0.0 1.0 0.0"););
     BEGIN_HIDE_OUTPUT();
     command("dimension 2");
@@ -452,9 +454,9 @@ TEST_F(LatticeRegionTest, lattice_custom)
     ASSERT_DOUBLE_EQ(lattice->a3[1], 0.0);
     ASSERT_DOUBLE_EQ(lattice->a3[2], 4.34 * sqrt(8.0 / 3.0));
 
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
+    TEST_FAILURE(".*ERROR: Invalid lattice basis argument: -0.1.*",
                  command("lattice custom 1.0 basis -0.1 0 0"););
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
+    TEST_FAILURE(".*ERROR: Invalid lattice basis argument: 1.*",
                  command("lattice custom 1.0 basis 0.0 1.0 0"););
 
     BEGIN_HIDE_OUTPUT();
@@ -630,13 +632,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp
index 3b614aa6ad..a39212efa8 100644
--- a/unittest/commands/test_regions.cpp
+++ b/unittest/commands/test_regions.cpp
@@ -30,8 +30,6 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-using LAMMPS_NS::utils::split_words;
-
 namespace LAMMPS_NS {
 using ::testing::ExitedWithCode;
 using ::testing::StrEq;
@@ -77,9 +75,10 @@ TEST_F(RegionTest, NoBox)
     command("region reg6 union 3 reg1 reg2 reg3");
     command("region reg7 intersect 3 reg1 reg2 reg4");
     command("region reg8 ellipsoid 0 0 0 2 1 2");
+    command("region reg9 cylinder  y 0 0 1 0 1 open 1 units box");
     END_HIDE_OUTPUT();
     list = domain->get_region_list();
-    EXPECT_EQ(list.size(), 8);
+    EXPECT_EQ(list.size(), 9);
 
     auto reg = domain->get_region_by_id("reg1");
     EXPECT_EQ(reg->interior, 1);
@@ -161,21 +160,58 @@ TEST_F(RegionTest, NoBox)
     EXPECT_EQ(reg->rotateflag, 0);
     EXPECT_EQ(reg->openflag, 0);
 
+    reg = domain->get_region_by_id("reg9");
+    EXPECT_EQ(reg->interior, 1);
+    EXPECT_EQ(reg->scaleflag, 0);
+    EXPECT_EQ(reg->bboxflag, 1);
+    EXPECT_EQ(reg->varshape, 0);
+    EXPECT_EQ(reg->dynamic, 0);
+    EXPECT_EQ(reg->moveflag, 0);
+    EXPECT_EQ(reg->rotateflag, 0);
+    EXPECT_EQ(reg->openflag, 1);
+
     BEGIN_HIDE_OUTPUT();
     command("region reg3 delete");
     command("region reg5 delete");
     command("region reg6 delete");
     command("region reg1 delete");
+    command("region reg9 delete");
     END_HIDE_OUTPUT();
     list = domain->get_region_list();
     EXPECT_EQ(list.size(), 4);
 
     reg = domain->get_region_by_id("reg7");
     TEST_FAILURE(".*ERROR: Region intersect region reg1 does not exist.*", reg->init(););
+    TEST_FAILURE(".*ERROR: Delete region reg3 does not exist.*", command("region reg3 delete"););
+}
+
+TEST_F(RegionTest, DeathTests)
+{
+    atomic_system();
+
+    auto list = domain->get_region_list();
+    ASSERT_EQ(list.size(), 1);
+
+    TEST_FAILURE(".*ERROR: Illegal region block xlo: 1 >= xhi: 0.*",
+                 command("region reg1 block 1 0 0 1 0 1"););
+    TEST_FAILURE(".*ERROR: Illegal region cone open face: 4.*",
+                 command("region reg2 cone x 0 0 2 1 0 1 open 4"););
+    TEST_FAILURE(".*ERROR: Illegal region plane normal vector: 0 0 0.*",
+                 command("region reg3 plane 0 0 0 0 0 0 side out"););
+    TEST_FAILURE(".*ERROR: Illegal region prism non-zero xy tilt with infinite x size.*",
+                 command("region reg4 prism INF INF 0 1 0 1 0.1 0.2 0.3"););
+    TEST_FAILURE(".*ERROR: Illegal region sphere radius: -1.*",
+                 command("region reg5 sphere 0 0 0 -1"););
+    TEST_FAILURE(".*ERROR: Illegal region ellipsoid c: -2.*",
+                 command("region reg8 ellipsoid 0 0 0 2 1 -2"););
+    TEST_FAILURE(".*ERROR: Illegal region cylinder axis: xx.*",
+                 command("region reg9 cylinder  xx 0 0 1 0 1 open 1 units box"););
 
     TEST_FAILURE(".*ERROR: Unrecognized region style 'xxx'.*", command("region new1 xxx"););
-    TEST_FAILURE(".*ERROR: Illegal region command.*", command("region new1 block 0 1"););
-    TEST_FAILURE(".*ERROR: Delete region reg3 does not exist.*", command("region reg3 delete"););
+    // TEST_FAILURE(".*ERROR: Illegal region command.*", command("region new1 block 0 1"););
+    TEST_FAILURE(".*ERROR: Illegal region command: missing argument\\(s\\).*",
+                 command("region new1 block 0 1"););
+    TEST_FAILURE(".*ERROR: Delete region new3 does not exist.*", command("region new3 delete"););
 }
 
 TEST_F(RegionTest, Counts)
@@ -195,16 +231,16 @@ TEST_F(RegionTest, Counts)
     command("region reg10 prism 0 5 0 5 -5 5 0.0 0.0 0.0"); // same as block
     END_HIDE_OUTPUT();
 
-    auto x    = atom->x;
-    auto reg1 = domain->get_region_by_id("reg1");
-    auto reg2 = domain->get_region_by_id("reg2");
-    auto reg3 = domain->get_region_by_id("reg3");
-    auto reg4 = domain->get_region_by_id("reg4");
-    auto reg5 = domain->get_region_by_id("reg5");
-    auto reg6 = domain->get_region_by_id("reg6");
-    auto reg7 = domain->get_region_by_id("reg7");
-    auto reg8 = domain->get_region_by_id("reg8");
-    auto reg9 = domain->get_region_by_id("reg9");
+    auto x     = atom->x;
+    auto reg1  = domain->get_region_by_id("reg1");
+    auto reg2  = domain->get_region_by_id("reg2");
+    auto reg3  = domain->get_region_by_id("reg3");
+    auto reg4  = domain->get_region_by_id("reg4");
+    auto reg5  = domain->get_region_by_id("reg5");
+    auto reg6  = domain->get_region_by_id("reg6");
+    auto reg7  = domain->get_region_by_id("reg7");
+    auto reg8  = domain->get_region_by_id("reg8");
+    auto reg9  = domain->get_region_by_id("reg9");
     auto reg10 = domain->get_region_by_id("reg10");
     int count1, count2, count3, count4, count5, count6, count7, count8, count9, count10;
     count1 = count2 = count3 = count4 = count5 = count6 = count7 = count8 = count9 = count10 = 0;
@@ -249,12 +285,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_reset_ids.cpp b/unittest/commands/test_reset_ids.cpp
index 1506f9a892..cd311616aa 100644
--- a/unittest/commands/test_reset_ids.cpp
+++ b/unittest/commands/test_reset_ids.cpp
@@ -29,8 +29,6 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-using LAMMPS_NS::utils::split_words;
-
 namespace LAMMPS_NS {
 
 #define GETIDX(i) lmp->atom->map(i)
@@ -677,7 +675,6 @@ TEST_F(ResetMolIDsTest, FailOnlyMolecular)
     END_HIDE_OUTPUT();
     TEST_FAILURE(".*ERROR: Can only use reset_mol_ids.*", command("reset_mol_ids all"););
 }
-
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
@@ -685,13 +682,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_set_property.cpp b/unittest/commands/test_set_property.cpp
new file mode 100644
index 0000000000..092a0172fc
--- /dev/null
+++ b/unittest/commands/test_set_property.cpp
@@ -0,0 +1,433 @@
+/* ----------------------------------------------------------------------
+   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 "lammps.h"
+
+#include "atom.h"
+#include "compute.h"
+#include "domain.h"
+#include "math_const.h"
+#include "modify.h"
+
+#include "../testing/core.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+using ::testing::ContainsRegex;
+using ::testing::ExitedWithCode;
+using ::testing::StrEq;
+
+namespace LAMMPS_NS {
+class SetTest : public LAMMPSTest {
+protected:
+    Atom *atom;
+    Domain *domain;
+    void SetUp() override
+    {
+        testbinary = "SetTest";
+        args       = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"};
+        LAMMPSTest::SetUp();
+        atom   = lmp->atom;
+        domain = lmp->domain;
+    }
+
+    void TearDown() override { LAMMPSTest::TearDown(); }
+
+    void atomic_system(const std::string &atom_style, const std::string &units = "real")
+    {
+        BEGIN_HIDE_OUTPUT();
+        command("atom_style " + atom_style);
+        command("atom_modify map array");
+        command("units " + units);
+        command("lattice sc 1.0 origin 0.125 0.125 0.125");
+        command("region box block 0 2 0 2 0 2");
+        command("create_box 8 box");
+        command("create_atoms 1 box");
+        command("mass * 1.0");
+        command("region left block 0.0 1.0 INF INF INF INF");
+        command("region right block 1.0 2.0 INF INF INF INF");
+        command("region top block INF INF 0.0 1.0 INF INF");
+        command("region bottom block INF INF 1.0 2.0 INF INF");
+        command("region front block INF INF INF INF 0.0 1.0");
+        command("region back block INF INF INF 1.0 2.0 INF");
+        command("group top region top");
+        command("group bottom region bottom");
+        END_HIDE_OUTPUT();
+    }
+};
+
+TEST_F(SetTest, NoBoxNoAtoms)
+{
+    ASSERT_EQ(atom->natoms, 0);
+    ASSERT_EQ(domain->box_exist, 0);
+    TEST_FAILURE(".*ERROR: Set command before simulation box is.*", command("set type 1 x 0.0"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 1 box");
+    END_HIDE_OUTPUT();
+    TEST_FAILURE(".*ERROR: Set command on system without atoms.*", command("set type 1 x 0.0"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("create_atoms 1 single 0.5 0.5 0.5");
+    command("compute 0 all property/atom proc");
+    END_HIDE_OUTPUT();
+    auto compute = lmp->modify->get_compute_by_id("0");
+    compute->compute_peratom();
+    ASSERT_EQ(compute->vector_atom[0], 0);
+
+    TEST_FAILURE(".*ERROR: Illegal set command: need at least four.*", command("set type 1 x"););
+    TEST_FAILURE(".*ERROR: Unknown set command style: xxx.*", command("set xxx 1 x 0.0"););
+    TEST_FAILURE(".*ERROR: Set keyword or custom property yyy does not exist.*",
+                 command("set type 1 yyy 0.0"););
+
+    TEST_FAILURE(".*ERROR: Cannot set attribute spin/atom for atom style atomic.*",
+                 command("set atom * spin/atom 1.0 1.0 0.0 0.0"););
+    TEST_FAILURE(".*ERROR: Cannot set attribute spin/atom/random for atom style atomic.*",
+                 command("set atom * spin/atom/random 436273456 1.0"););
+
+    TEST_FAILURE(".*ERROR: Illegal compute property/atom command: missing argument.*",
+                 command("compute 1 all property/atom"););
+    TEST_FAILURE(".*ERROR: Compute property/atom mol is not available.*",
+                 command("compute 1 all property/atom mol"););
+}
+
+TEST_F(SetTest, StylesTypes)
+{
+    atomic_system("molecular");
+    ASSERT_EQ(atom->natoms, 8);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set group all mol 1");
+    command("set group top type 2");
+    command("set region back type 3");
+    command("set region left mol 2");
+    command("compute 1 all property/atom id type mol");
+    END_HIDE_OUTPUT();
+
+    auto compute = lmp->modify->get_compute_by_id("1");
+    ASSERT_NE(compute, nullptr);
+    compute->compute_peratom();
+
+    ASSERT_EQ(atom->type[0], 2);
+    ASSERT_EQ(atom->type[1], 2);
+    ASSERT_EQ(atom->type[2], 1);
+    ASSERT_EQ(atom->type[3], 1);
+    ASSERT_EQ(atom->type[4], 2);
+    ASSERT_EQ(atom->type[5], 2);
+    ASSERT_EQ(atom->type[6], 1);
+    ASSERT_EQ(atom->type[7], 1);
+
+    ASSERT_EQ(atom->molecule[0], 2);
+    ASSERT_EQ(atom->molecule[1], 1);
+    ASSERT_EQ(atom->molecule[2], 2);
+    ASSERT_EQ(atom->molecule[3], 1);
+    ASSERT_EQ(atom->molecule[4], 2);
+    ASSERT_EQ(atom->molecule[5], 1);
+    ASSERT_EQ(atom->molecule[6], 2);
+    ASSERT_EQ(atom->molecule[7], 1);
+
+    // atom ID
+    ASSERT_EQ(compute->array_atom[0][0], 1);
+    ASSERT_EQ(compute->array_atom[1][0], 2);
+    ASSERT_EQ(compute->array_atom[2][0], 3);
+    ASSERT_EQ(compute->array_atom[3][0], 4);
+    ASSERT_EQ(compute->array_atom[4][0], 5);
+    ASSERT_EQ(compute->array_atom[5][0], 6);
+    ASSERT_EQ(compute->array_atom[6][0], 7);
+    ASSERT_EQ(compute->array_atom[7][0], 8);
+
+    // atom type
+    ASSERT_EQ(compute->array_atom[0][1], 2);
+    ASSERT_EQ(compute->array_atom[1][1], 2);
+    ASSERT_EQ(compute->array_atom[2][1], 1);
+    ASSERT_EQ(compute->array_atom[3][1], 1);
+    ASSERT_EQ(compute->array_atom[4][1], 2);
+    ASSERT_EQ(compute->array_atom[5][1], 2);
+    ASSERT_EQ(compute->array_atom[6][1], 1);
+    ASSERT_EQ(compute->array_atom[7][1], 1);
+
+    // mol ID
+    ASSERT_EQ(compute->array_atom[0][2], 2);
+    ASSERT_EQ(compute->array_atom[1][2], 1);
+    ASSERT_EQ(compute->array_atom[2][2], 2);
+    ASSERT_EQ(compute->array_atom[3][2], 1);
+    ASSERT_EQ(compute->array_atom[4][2], 2);
+    ASSERT_EQ(compute->array_atom[5][2], 1);
+    ASSERT_EQ(compute->array_atom[6][2], 2);
+    ASSERT_EQ(compute->array_atom[7][2], 1);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set mol 1 type 4");
+    command("set atom 4*7 type 5");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(atom->type[0], 2);
+    ASSERT_EQ(atom->type[1], 4);
+    ASSERT_EQ(atom->type[2], 1);
+    ASSERT_EQ(atom->type[3], 5);
+    ASSERT_EQ(atom->type[4], 5);
+    ASSERT_EQ(atom->type[5], 5);
+    ASSERT_EQ(atom->type[6], 5);
+    ASSERT_EQ(atom->type[7], 4);
+
+    BEGIN_HIDE_OUTPUT();
+    command("variable rev atom 9-id");
+    command("set group all type v_rev");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(atom->type[0], 8);
+    ASSERT_EQ(atom->type[1], 7);
+    ASSERT_EQ(atom->type[2], 6);
+    ASSERT_EQ(atom->type[3], 5);
+    ASSERT_EQ(atom->type[4], 4);
+    ASSERT_EQ(atom->type[5], 3);
+    ASSERT_EQ(atom->type[6], 2);
+    ASSERT_EQ(atom->type[7], 1);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set group all type 1");
+    command("set group all type/fraction 2 0.5 453246");
+    END_HIDE_OUTPUT();
+    int sum = 0;
+    for (int i = 0; i < 8; ++i)
+        sum += (atom->type[i] == 2) ? 1 : 0;
+    ASSERT_EQ(sum, 4);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set group all type 1");
+    command("set group all type/ratio 2 0.5 5784536");
+    END_HIDE_OUTPUT();
+    sum = 0;
+    for (int i = 0; i < 8; ++i)
+        sum += (atom->type[i] == 2) ? 1 : 0;
+    ASSERT_EQ(sum, 4);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set group all type 1");
+    command("set group all type/subset 2 4 784536");
+    END_HIDE_OUTPUT();
+    sum = 0;
+    for (int i = 0; i < 8; ++i)
+        sum += (atom->type[i] == 2) ? 1 : 0;
+    ASSERT_EQ(sum, 4);
+
+    TEST_FAILURE(".*ERROR: Numeric index 9 is out of bounds .1-8.*", command("set type 9 x 0.0"););
+    TEST_FAILURE(".*ERROR: Invalid range string: 3:10.*", command("set type 3:10 x 0.0"););
+    TEST_FAILURE(".*ERROR: Could not find set group ID nope.*", command("set group nope x 0.0"););
+}
+
+TEST_F(SetTest, PosVelCharge)
+{
+    atomic_system("charge");
+    ASSERT_EQ(atom->natoms, 8);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set group top charge 1.0");
+    command("set atom 5*8 charge -1.0");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(atom->q[0], 1);
+    ASSERT_EQ(atom->q[1], 1);
+    ASSERT_EQ(atom->q[2], 0);
+    ASSERT_EQ(atom->q[3], 0);
+    ASSERT_EQ(atom->q[4], -1);
+    ASSERT_EQ(atom->q[5], -1);
+    ASSERT_EQ(atom->q[6], -1);
+    ASSERT_EQ(atom->q[7], -1);
+
+    BEGIN_HIDE_OUTPUT();
+    command("variable xpos atom 0.5-x");
+    command("variable ypos atom y*0.5");
+    command("set atom * x v_xpos y v_ypos z 0.5");
+    command("set group all vx v_xpos vy v_ypos vz 0.5");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(atom->x[0][0], 0.375);
+    ASSERT_EQ(atom->x[0][1], 0.0625);
+    ASSERT_EQ(atom->x[0][2], 0.5);
+    ASSERT_EQ(atom->x[1][0], -0.625);
+    ASSERT_EQ(atom->x[1][1], 0.0625);
+    ASSERT_EQ(atom->x[1][2], 0.5);
+    ASSERT_EQ(atom->x[2][0], 0.375);
+    ASSERT_EQ(atom->x[2][1], 0.5625);
+    ASSERT_EQ(atom->x[2][2], 0.5);
+    ASSERT_EQ(atom->x[3][0], -0.625);
+    ASSERT_EQ(atom->x[3][1], 0.5625);
+    ASSERT_EQ(atom->x[3][2], 0.5);
+    ASSERT_EQ(atom->x[4][0], 0.375);
+    ASSERT_EQ(atom->x[4][1], 0.0625);
+    ASSERT_EQ(atom->x[4][2], 0.5);
+    ASSERT_EQ(atom->x[5][0], -0.625);
+    ASSERT_EQ(atom->x[5][1], 0.0625);
+    ASSERT_EQ(atom->x[5][2], 0.5);
+    ASSERT_EQ(atom->x[6][0], 0.375);
+    ASSERT_EQ(atom->x[6][1], 0.5625);
+    ASSERT_EQ(atom->x[6][2], 0.5);
+    ASSERT_EQ(atom->x[7][0], -0.625);
+    ASSERT_EQ(atom->x[7][1], 0.5625);
+    ASSERT_EQ(atom->x[7][2], 0.5);
+
+    ASSERT_EQ(atom->v[0][0], 0.125);
+    ASSERT_EQ(atom->v[0][1], 0.03125);
+    ASSERT_EQ(atom->v[0][2], 0.5);
+    ASSERT_EQ(atom->v[1][0], 1.125);
+    ASSERT_EQ(atom->v[1][1], 0.03125);
+    ASSERT_EQ(atom->v[1][2], 0.5);
+    ASSERT_EQ(atom->v[2][0], 0.125);
+    ASSERT_EQ(atom->v[2][1], 0.28125);
+    ASSERT_EQ(atom->v[2][2], 0.5);
+    ASSERT_EQ(atom->v[3][0], 1.125);
+    ASSERT_EQ(atom->v[3][1], 0.28125);
+    ASSERT_EQ(atom->v[3][2], 0.5);
+    ASSERT_EQ(atom->v[4][0], 0.125);
+    ASSERT_EQ(atom->v[4][1], 0.03125);
+    ASSERT_EQ(atom->v[4][2], 0.5);
+    ASSERT_EQ(atom->v[5][0], 1.125);
+    ASSERT_EQ(atom->v[5][1], 0.03125);
+    ASSERT_EQ(atom->v[5][2], 0.5);
+    ASSERT_EQ(atom->v[6][0], 0.125);
+    ASSERT_EQ(atom->v[6][1], 0.28125);
+    ASSERT_EQ(atom->v[6][2], 0.5);
+    ASSERT_EQ(atom->v[7][0], 1.125);
+    ASSERT_EQ(atom->v[7][1], 0.28125);
+    ASSERT_EQ(atom->v[7][2], 0.5);
+}
+
+TEST_F(SetTest, SpinPackage)
+{
+    if (!Info::has_package("SPIN")) GTEST_SKIP();
+    atomic_system("spin");
+    ASSERT_EQ(atom->natoms, 8);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set atom 1*2 spin/atom 0.5 0.1 0.5 -0.1");
+    command("set atom 8 spin/atom/random 23974 0.25");
+    END_HIDE_OUTPUT();
+    constexpr double vx = 0.1;
+    constexpr double vy = 0.5;
+    constexpr double vz = -0.1;
+    const double norm   = 1.0 / sqrt(vx * vx + vy * vy + vz * vz);
+    ASSERT_EQ(atom->sp[0][0], vx * norm);
+    ASSERT_EQ(atom->sp[0][1], vy * norm);
+    ASSERT_EQ(atom->sp[0][2], vz * norm);
+    ASSERT_EQ(atom->sp[0][3], 0.5);
+    ASSERT_EQ(atom->sp[1][0], vx * norm);
+    ASSERT_EQ(atom->sp[1][1], vy * norm);
+    ASSERT_EQ(atom->sp[1][2], vz * norm);
+    ASSERT_EQ(atom->sp[1][3], 0.5);
+    ASSERT_NE(atom->sp[7][0], 0.0);
+    ASSERT_NE(atom->sp[7][1], 0.0);
+    ASSERT_NE(atom->sp[7][2], 0.0);
+    ASSERT_EQ(atom->sp[7][3], 0.25);
+
+    for (int i = 2; i < 7; ++i)
+        for (int j = 0; j < 4; ++j)
+            ASSERT_EQ(atom->sp[i][j], 0);
+
+    TEST_FAILURE(".*ERROR: Invalid spin magnitude -0.1 in set spin/atom command.*",
+                 command("set atom * spin/atom -0.1 1.0 0.0 0.0"););
+    TEST_FAILURE(".*ERROR: At least one spin vector component must be non-zero.*",
+                 command("set atom * spin/atom 1.0 0.0 0.0 0.0"););
+    TEST_FAILURE(".*ERROR: Invalid spin magnitude -0.2 in set spin/atom/random command.*",
+                 command("set atom * spin/atom/random 436273456 -0.2"););
+    TEST_FAILURE(".*ERROR: Invalid random number seed 0 in set spin/atom/random command.*",
+                 command("set atom * spin/atom/random 0 1.0"););
+}
+
+TEST_F(SetTest, EffPackage)
+{
+    if (!Info::has_package("EFF")) GTEST_SKIP();
+    atomic_system("electron");
+    ASSERT_EQ(atom->natoms, 8);
+
+    BEGIN_HIDE_OUTPUT();
+    command("set atom 1*2 spin/electron -1");
+    command("set atom 3*4 spin/electron 1");
+    command("set atom 5 spin/electron 0");
+    command("set atom 6 spin/electron 2");
+    command("set atom 7* spin/electron 3");
+    command("set region left radius/electron 0.5");
+    command("set region right radius/electron 1.0");
+    command("compute 2 all property/atom espin eradius");
+    END_HIDE_OUTPUT();
+
+    auto compute = lmp->modify->get_compute_by_id("2");
+    ASSERT_NE(compute, nullptr);
+    compute->compute_peratom();
+
+    EXPECT_EQ(atom->spin[0], -1);
+    EXPECT_EQ(atom->spin[1], -1);
+    EXPECT_EQ(atom->spin[2], 1);
+    EXPECT_EQ(atom->spin[3], 1);
+    EXPECT_EQ(atom->spin[4], 0);
+    EXPECT_EQ(atom->spin[5], 2);
+    EXPECT_EQ(atom->spin[6], 3);
+    EXPECT_EQ(atom->spin[7], 3);
+    EXPECT_EQ(atom->eradius[0], 0.5);
+    EXPECT_EQ(atom->eradius[1], 1.0);
+    EXPECT_EQ(atom->eradius[2], 0.5);
+    EXPECT_EQ(atom->eradius[3], 1.0);
+    EXPECT_EQ(atom->eradius[4], 0.5);
+    EXPECT_EQ(atom->eradius[5], 1.0);
+    EXPECT_EQ(atom->eradius[6], 0.5);
+    EXPECT_EQ(atom->eradius[7], 1.0);
+
+    EXPECT_EQ(compute->array_atom[0][0], -1);
+    EXPECT_EQ(compute->array_atom[1][0], -1);
+    EXPECT_EQ(compute->array_atom[2][0], 1);
+    EXPECT_EQ(compute->array_atom[3][0], 1);
+    EXPECT_EQ(compute->array_atom[4][0], 0);
+    EXPECT_EQ(compute->array_atom[5][0], 2);
+    EXPECT_EQ(compute->array_atom[6][0], 3);
+    EXPECT_EQ(compute->array_atom[7][0], 3);
+    EXPECT_EQ(compute->array_atom[0][1], 0.5);
+    EXPECT_EQ(compute->array_atom[1][1], 1.0);
+    EXPECT_EQ(compute->array_atom[2][1], 0.5);
+    EXPECT_EQ(compute->array_atom[3][1], 1.0);
+    EXPECT_EQ(compute->array_atom[4][1], 0.5);
+    EXPECT_EQ(compute->array_atom[5][1], 1.0);
+    EXPECT_EQ(compute->array_atom[6][1], 0.5);
+    EXPECT_EQ(compute->array_atom[7][1], 1.0);
+
+    TEST_FAILURE(".*ERROR on proc 0: Incorrect value for electron spin: 0.5.*",
+                 command("set atom * spin/electron 0.5"););
+    TEST_FAILURE(".*ERROR on proc 0: Incorrect value for electron radius: -0.5.*",
+                 command("set atom * radius/electron -0.5"););
+}
+
+} // namespace LAMMPS_NS
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
+
+    // handle arguments passed via environment variable
+    if (const char *var = getenv("TEST_ARGS")) {
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
+        for (auto arg : env) {
+            if (arg == "-v") {
+                verbose = true;
+            }
+        }
+    }
+
+    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
+
+    int rv = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return rv;
+}
diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp
index c58efcd9ea..54ffbb6950 100644
--- a/unittest/commands/test_simple_commands.cpp
+++ b/unittest/commands/test_simple_commands.cpp
@@ -36,15 +36,12 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-using LAMMPS_NS::utils::split_words;
-
 namespace LAMMPS_NS {
 using ::testing::ContainsRegex;
 using ::testing::ExitedWithCode;
 using ::testing::StrEq;
 
-class SimpleCommandsTest : public LAMMPSTest {
-};
+class SimpleCommandsTest : public LAMMPSTest {};
 
 TEST_F(SimpleCommandsTest, UnknownCommand)
 {
@@ -81,7 +78,7 @@ TEST_F(SimpleCommandsTest, Echo)
     ASSERT_EQ(lmp->input->echo_log, 1);
 
     TEST_FAILURE(".*ERROR: Illegal echo command.*", command("echo"););
-    TEST_FAILURE(".*ERROR: Illegal echo command.*", command("echo xxx"););
+    TEST_FAILURE(".*ERROR: Unknown echo keyword: xxx.*", command("echo xxx"););
 }
 
 TEST_F(SimpleCommandsTest, Log)
@@ -552,13 +549,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index 29b985927d..a64a75e2fe 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -32,10 +32,8 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-using LAMMPS_NS::MathConst::MY_PI;
-using LAMMPS_NS::utils::split_words;
-
 namespace LAMMPS_NS {
+using MathConst::MY_PI;
 using ::testing::ContainsRegex;
 using ::testing::ExitedWithCode;
 using ::testing::StrEq;
@@ -144,12 +142,14 @@ TEST_F(VariableTest, CreateDelete)
     command("variable ten3   uloop     4 pad");
     command("variable dummy  index     0");
     command("variable file   equal     is_file(MYFILE)");
+    command("variable iswin  equal     is_os(^Windows)");
+    command("variable islin  equal     is_os(^Linux)");
     END_HIDE_OUTPUT();
-    ASSERT_EQ(variable->nvar, 18);
+    ASSERT_EQ(variable->nvar, 20);
     BEGIN_HIDE_OUTPUT();
     command("variable dummy  delete");
     END_HIDE_OUTPUT();
-    ASSERT_EQ(variable->nvar, 17);
+    ASSERT_EQ(variable->nvar, 19);
     ASSERT_THAT(variable->retrieve("three"), StrEq("three"));
     variable->set_string("three", "four");
     ASSERT_THAT(variable->retrieve("three"), StrEq("four"));
@@ -168,6 +168,17 @@ TEST_F(VariableTest, CreateDelete)
     platform::unlink("MYFILE");
     ASSERT_THAT(variable->retrieve("file"), StrEq("0"));
 
+#if defined(_WIN32)
+    ASSERT_THAT(variable->retrieve("iswin"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("islin"), StrEq("0"));
+#elif defined(__linux__)
+    ASSERT_THAT(variable->retrieve("iswin"), StrEq("0"));
+    ASSERT_THAT(variable->retrieve("islin"), StrEq("1"));
+#else
+    ASSERT_THAT(variable->retrieve("iswin"), StrEq("0"));
+    ASSERT_THAT(variable->retrieve("islin"), StrEq("0"));
+#endif
+
     BEGIN_HIDE_OUTPUT();
     command("variable seven delete");
     command("variable seven getenv TEST_VARIABLE");
@@ -184,11 +195,13 @@ TEST_F(VariableTest, CreateDelete)
     ASSERT_EQ(variable->internalstyle(variable->find("ten")), 1);
 
     TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable"););
-    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy index"););
-    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy delete xxx"););
-    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy loop -1"););
-    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy loop 10 1"););
-    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy xxxx"););
+    TEST_FAILURE(".*ERROR: Illegal variable index command.*", command("variable dummy index"););
+    TEST_FAILURE(".*ERROR: Illegal variable delete command: expected 2 arguments but found 3.*",
+                 command("variable dummy delete xxx"););
+    TEST_FAILURE(".*ERROR: Invalid variable loop argument: -1.*",
+                 command("variable dummy loop -1"););
+    TEST_FAILURE(".*ERROR: Illegal variable loop command.*", command("variable dummy loop 10 1"););
+    TEST_FAILURE(".*ERROR: Unknown variable keyword: xxx.*", command("variable dummy xxxx"););
     TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
                  command("variable two string xxx"););
     TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
@@ -367,6 +380,7 @@ TEST_F(VariableTest, Functions)
     command("variable ten1   equal     tan(v_eight/2.0)");
     command("variable ten2   equal     asin(-1.0)+acos(0.0)");
     command("variable ten3   equal     floor(100*random(0.2,0.8,v_seed)+1)");
+    command("variable ten4   equal     extract_setting(world_size)");
     END_HIDE_OUTPUT();
 
     ASSERT_GT(variable->compute_equal(variable->find("two")), 0.99);
@@ -380,9 +394,19 @@ TEST_F(VariableTest, Functions)
     ASSERT_FLOAT_EQ(variable->compute_equal(variable->find("ten1")), 1);
     ASSERT_GT(variable->compute_equal(variable->find("ten3")), 19);
     ASSERT_LT(variable->compute_equal(variable->find("ten3")), 81);
+    ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("ten4")), 1);
 
     TEST_FAILURE(".*ERROR: Variable four: Invalid syntax in variable formula.*",
                  command("print \"${four}\""););
+    TEST_FAILURE(".*ERROR on proc 0: Invalid immediate variable.*",
+                 command("print \"$(extract_setting()\""););
+    TEST_FAILURE(".*ERROR on proc 0: Invalid immediate variable.*",
+                 command("print \"$(extract_setting()\""););
+    TEST_FAILURE(".*ERROR: Invalid extract_setting.. function syntax in variable formula.*",
+                 command("print \"$(extract_setting(one,two))\""););
+    TEST_FAILURE(
+        ".*ERROR: Unknown setting nprocs for extract_setting.. function in variable formula.*",
+        command("print \"$(extract_setting(nprocs))\""););
 }
 
 TEST_F(VariableTest, IfCommand)
@@ -555,6 +579,65 @@ TEST_F(VariableTest, NextCommand)
     TEST_FAILURE(".*ERROR: All variables in next command must have same style.*",
                  command("next five four"););
 }
+
+TEST_F(VariableTest, Label2TypeAtomic)
+{
+    BEGIN_HIDE_OUTPUT();
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 4 box");
+    command("labelmap atom 2 N1");
+    command("labelmap atom 3 O1 4 H1");
+    command("variable t1 equal label2type(atom,C1)");
+    command("variable t2 equal label2type(atom,N1)");
+    command("variable t3 equal label2type(atom,O1)");
+    command("variable t4 equal label2type(atom,H1)");
+    END_HIDE_OUTPUT();
+    ASSERT_THAT(variable->retrieve("t2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("t3"), StrEq("3"));
+    ASSERT_THAT(variable->retrieve("t4"), StrEq("4"));
+    ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,N1)"), 2.0);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,O1)"), 3.0);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,H1)"), 4.0);
+
+    TEST_FAILURE(".*ERROR: Variable t1: Invalid atom type label C1 in variable formula.*",
+                 command("print \"${t1}\""););
+    TEST_FAILURE(".*ERROR: Invalid bond type label H1 in variable formula.*",
+                 variable->compute_equal("label2type(bond,H1)"););
+}
+
+TEST_F(VariableTest, Label2TypeMolecular)
+{
+    if (!info->has_style("atom", "full")) GTEST_SKIP();
+
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style full");
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 2 box bond/types 3 angle/types 2 dihedral/types 1 improper/types 1");
+    command("labelmap atom 1 C1");
+    command("labelmap atom 2 \"N2'\"");
+    command("labelmap bond 1 C1-N2 2 [C1][C1] 3 N2=N2");
+    command("labelmap angle 1 C1-N2-C1 2 \"\"\" N2'-C1\"-N2' \"\"\"");
+    command("labelmap dihedral 1 'C1-N2-C1-N2'");
+    command("labelmap improper 1 \"C1-N2-C1-N2\"");
+    command("variable t1 equal label2type(atom,C1)");
+    command("variable t2 equal \"label2type(atom,N2')\"");
+    command("variable b1 equal label2type(bond,C1-N2)");
+    command("variable b2 equal label2type(bond,[C1][C1])");
+    command("variable a1 equal label2type(angle,C1-N2-C1)");
+    command("variable a2 equal \"\"\"label2type(angle,N2'-C1\"-N2')\"\"\"");
+    command("variable d1 equal label2type(dihedral,C1-N2-C1-N2)");
+    command("variable i1 equal label2type(improper,C1-N2-C1-N2)");
+    END_HIDE_OUTPUT();
+
+    ASSERT_THAT(variable->retrieve("t1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("t2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("b1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("b2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("a1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("a2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("d1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("i1"), StrEq("1"));
+}
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
@@ -562,13 +645,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/cplusplus/test_advanced_utils.cpp b/unittest/cplusplus/test_advanced_utils.cpp
index 46da2d5d4b..6b71c9ea34 100644
--- a/unittest/cplusplus/test_advanced_utils.cpp
+++ b/unittest/cplusplus/test_advanced_utils.cpp
@@ -16,7 +16,6 @@
 bool verbose = false;
 
 namespace LAMMPS_NS {
-
 class Advanced_utils : public LAMMPSTest {
 protected:
     Error *error;
@@ -218,7 +217,6 @@ TEST_F(Advanced_utils, expand_args)
         delete[] args[i];
     delete[] args;
 }
-
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
@@ -226,12 +224,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/cplusplus/test_error_class.cpp b/unittest/cplusplus/test_error_class.cpp
index a94e6a3e41..779cbfbba6 100644
--- a/unittest/cplusplus/test_error_class.cpp
+++ b/unittest/cplusplus/test_error_class.cpp
@@ -16,9 +16,7 @@
 bool verbose = false;
 
 namespace LAMMPS_NS {
-
 using ::testing::ContainsRegex;
-using utils::split_words;
 
 class Error_class : public LAMMPSTest {
 protected:
@@ -120,7 +118,6 @@ TEST_F(Error_class, all)
 {
     TEST_FAILURE("ERROR: one error.*test_error_class.cpp:.*", error->all(FLERR, "one error"););
 };
-
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
@@ -128,12 +125,12 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt
index 85546c1510..d2345ceaa7 100644
--- a/unittest/force-styles/CMakeLists.txt
+++ b/unittest/force-styles/CMakeLists.txt
@@ -36,7 +36,11 @@ if(Python_EXECUTABLE)
     COMMENT "Check completeness of force style tests")
 endif()
 
-set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
+if(CMAKE_SYSTEM_NAME STREQUAL "Windows")
+  string(REPLACE "/" "\\\\" TEST_INPUT_FOLDER "${CMAKE_CURRENT_SOURCE_DIR}/tests")
+else()
+  set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
+endif()
 add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp)
 if(YAML_FOUND)
   target_compile_definitions(style_tests PRIVATE TEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index 82a4731492..1a97368e0a 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -285,7 +285,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->angle->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+                         stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp
index d0d8f26b6e..09ea62a909 100644
--- a/unittest/force-styles/test_bond_style.cpp
+++ b/unittest/force-styles/test_bond_style.cpp
@@ -285,7 +285,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->bond->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+                         stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp
index 3f3e1248e8..74438da356 100644
--- a/unittest/force-styles/test_dihedral_style.cpp
+++ b/unittest/force-styles/test_dihedral_style.cpp
@@ -288,7 +288,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->dihedral->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+                         stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp
index 3d2719f7d0..740b75552b 100644
--- a/unittest/force-styles/test_improper_style.cpp
+++ b/unittest/force-styles/test_improper_style.cpp
@@ -279,7 +279,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->improper->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+                         stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
diff --git a/unittest/force-styles/test_main.cpp b/unittest/force-styles/test_main.cpp
index 0fc2fef47d..df6c79d4ef 100644
--- a/unittest/force-styles/test_main.cpp
+++ b/unittest/force-styles/test_main.cpp
@@ -12,16 +12,16 @@
 ------------------------------------------------------------------------- */
 
 #include "test_main.h"
+#include "atom.h"
+#include "error_stats.h"
+#include "lammps.h"
 #include "pointers.h"
 #include "test_config.h"
 #include "test_config_reader.h"
-#include "error_stats.h"
 #include "utils.h"
 #include "yaml_writer.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
-#include "lammps.h"
-#include "atom.h"
 
 #include <cstdlib>
 #include <cstring>
@@ -30,13 +30,14 @@
 #include <mpi.h>
 #include <vector>
 
-using LAMMPS_NS::LAMMPS;
 using LAMMPS_NS::Atom;
+using LAMMPS_NS::LAMMPS;
+using LAMMPS_NS::tagint;
 using LAMMPS_NS::utils::split_words;
 using LAMMPS_NS::utils::trim;
-using LAMMPS_NS::tagint;
 
-void EXPECT_STRESS(const std::string & name, double * stress, const stress_t & expected_stress, double epsilon)
+void EXPECT_STRESS(const std::string &name, double *stress, const stress_t &expected_stress,
+                   double epsilon)
 {
     SCOPED_TRACE("EXPECT_STRESS: " + name);
     ErrorStats stats;
@@ -49,10 +50,12 @@ void EXPECT_STRESS(const std::string & name, double * stress, const stress_t & e
     if (print_stats) std::cerr << name << " stats" << stats << std::endl;
 }
 
-void EXPECT_FORCES(const std::string & name, Atom * atom, const std::vector<coord_t> & f_ref, double epsilon) {
+void EXPECT_FORCES(const std::string &name, Atom *atom, const std::vector<coord_t> &f_ref,
+                   double epsilon)
+{
     SCOPED_TRACE("EXPECT_FORCES: " + name);
-    double ** f = atom->f;
-    tagint * tag = atom->tag;
+    double **f       = atom->f;
+    tagint *tag      = atom->tag;
     const int nlocal = atom->nlocal;
     ASSERT_EQ(nlocal + 1, f_ref.size());
     ErrorStats stats;
@@ -64,10 +67,12 @@ void EXPECT_FORCES(const std::string & name, Atom * atom, const std::vector<coor
     if (print_stats) std::cerr << name << " stats" << stats << std::endl;
 }
 
-void EXPECT_POSITIONS(const std::string & name, Atom * atom, const std::vector<coord_t> & x_ref, double epsilon) {
+void EXPECT_POSITIONS(const std::string &name, Atom *atom, const std::vector<coord_t> &x_ref,
+                      double epsilon)
+{
     SCOPED_TRACE("EXPECT_POSITIONS: " + name);
-    double ** x = atom->x;
-    tagint * tag = atom->tag;
+    double **x       = atom->x;
+    tagint *tag      = atom->tag;
     const int nlocal = atom->nlocal;
     ASSERT_EQ(nlocal + 1, x_ref.size());
     ErrorStats stats;
@@ -79,10 +84,12 @@ void EXPECT_POSITIONS(const std::string & name, Atom * atom, const std::vector<c
     if (print_stats) std::cerr << name << " stats" << stats << std::endl;
 }
 
-void EXPECT_VELOCITIES(const std::string & name, Atom * atom, const std::vector<coord_t> & v_ref, double epsilon) {
+void EXPECT_VELOCITIES(const std::string &name, Atom *atom, const std::vector<coord_t> &v_ref,
+                       double epsilon)
+{
     SCOPED_TRACE("EXPECT_VELOCITIES: " + name);
-    double ** v = atom->v;
-    tagint * tag = atom->tag;
+    double **v       = atom->v;
+    tagint *tag      = atom->tag;
     const int nlocal = atom->nlocal;
     ASSERT_EQ(nlocal + 1, v_ref.size());
     ErrorStats stats;
diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp
index e56a5bba1c..6f1061a5eb 100644
--- a/unittest/force-styles/test_pair_style.cpp
+++ b/unittest/force-styles/test_pair_style.cpp
@@ -766,7 +766,7 @@ TEST(PairStyle, gpu)
         GTEST_SKIP();
 
     const char *args_neigh[]   = {"PairStyle", "-log",    "none", "-echo",
-                                "screen",    "-nocite", "-sf",  "gpu"};
+                                  "screen",    "-nocite", "-sf",  "gpu"};
     const char *args_noneigh[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf",
                                   "gpu",       "-pk",  "gpu",  "0",     "neigh",  "no"};
 
diff --git a/unittest/force-styles/tests/angle-amoeba.yaml b/unittest/force-styles/tests/angle-amoeba.yaml
new file mode 100644
index 0000000000..2a0bf8266e
--- /dev/null
+++ b/unittest/force-styles/tests/angle-amoeba.yaml
@@ -0,0 +1,93 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Aug 11 22:52:48 2022
+epsilon: 7.5e-13
+skip_tests:
+prerequisites: ! |
+  atom full
+  angle amoeba
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+angle_style: amoeba
+angle_coeff: ! |
+  1  0 0 110.7 75.2 -60.3209966714 13.8245541012 -9.90110754559 17.8291669244
+  2  0 0 112.8 42.0 -33.6899183537 7.72116053523 -5.52987389514 9.95777939927
+  3  1 0 124.2 77.0 -61.7648503151 14.1554609813 -10.1381021411 18.2559288987
+  4  0 1 108.5 48.7 -39.064262472 8.95286947775 -6.41202044508 11.5462823034
+  * ba 0.0 0.0 0.0 0.0
+  3 ba 18.7 18.7 1.345 1.2255
+  * ub 0.0 0.0
+  4 ub -7.6 1.5537
+equilibrium: 4 1.9320794819577227 1.9687313962496038 2.1676989309769574 1.8936822384138474
+extract: ! |
+  k 1
+  theta0 1
+natoms: 29
+init_energy: 22.644137017730763
+init_stress: ! |2-
+   8.0069830735080359e+01 -3.5631299059590688e+01  7.6225655947646445e+01  8.1736120667827365e+01  7.2013465899412790e+00  8.2262594357983385e+00
+init_forces: ! |2
+    1  2.3382397112473193e+01  2.6204280671595143e+01 -1.5273268962903451e+01
+    2  2.8209513407772366e+00  1.6180653500333166e+00 -4.0635641745598532e+00
+    3  2.8205279228337088e+00  2.5620101328184489e+01  4.3936577797739943e+01
+    4 -1.2638776805162639e+01 -1.3824805898242573e+01 -2.7317073537337189e+00
+    5 -2.5318239676435695e+01 -3.6262174062144588e+01 -9.5374679912363387e+00
+    6  6.3391009949330922e+01 -6.3772237406253097e+01 -5.8208287129770724e+01
+    7 -3.6557895688904566e+01  3.1826217417087904e+01 -1.2670905174746963e+01
+    8 -1.5229551211725893e+01 -2.2958155347116126e+01  1.1237818154548843e+02
+    9 -1.6817328803426232e+01  1.5371106267701142e+01  1.2141766414689670e-02
+   10  1.1424627870708282e+01  6.6710337921066838e+01 -8.8934773100398303e+01
+   11 -2.5989138685150749e+01 -1.2080151842281184e+01  1.3756692094988685e+01
+   12  2.9484036274487888e+00 -2.6956725547118825e+01  1.3659548663471837e+00
+   13  7.6630957609105295e+00 -4.5232010123397659e-01  6.5992987259825964e-01
+   14  1.1757288017944422e+01  9.7442493963408028e-01 -1.0737391586165961e+01
+   15  3.8766112312455707e+00  1.9953781155447081e+00  1.3141163967261480e+01
+   16  7.5673722277475952e-01  1.0089631915364025e+01  6.6009821803335491e+00
+   17  1.7092808143583640e+00 -4.1029737218213205e+00  1.0305741382343113e+01
+   18  2.2622995030459014e-01  2.3640960446027819e+00 -9.5942668204409394e+00
+   19 -2.7700202360114194e+00 -3.4508829432412442e+00  4.1088146046715197e+00
+   20  2.5437902857068293e+00  1.0867868986384621e+00  5.4854522157694205e+00
+   21  4.3865679328137528e+00  5.4912582616909633e+00 -1.6410813967282582e+01
+   22 -7.8112031248549751e+00 -5.3256741299179602e+00  5.8014508405675151e+00
+   23  3.4246351920412228e+00 -1.6558413177300335e-01  1.0609363126715067e+01
+   24 -1.9374085120147231e+00  7.5308216974441722e+00 -4.4835623765578756e+00
+   25 -1.5540790984197876e+00 -5.2067531942101803e+00  8.5153237332029730e-01
+   26  3.4914876104345107e+00 -2.3240685032339918e+00  3.6320300032375781e+00
+   27 -5.9599288325694122e-01  4.8926346836550785e+00 -1.6665937663582100e+00
+   28 -1.3031739154729478e+00 -2.9253781755851911e+00  6.7956287476963473e-02
+   29  1.8991667987298890e+00 -1.9672565080698869e+00  1.5986374788812465e+00
+run_energy: 22.380727842122464
+run_stress: ! |2-
+   7.8597987795633571e+01 -3.4887289062092741e+01  7.7347944799275737e+01  8.0647386752920923e+01  6.7873579906334367e+00  7.0294127972048663e+00
+run_forces: ! |2
+    1  2.3157700819473931e+01  2.6395468155142254e+01 -1.4969298818384196e+01
+    2  2.8210244533699114e+00  1.4842855299208813e+00 -4.1994598890465529e+00
+    3  3.1511464912249090e+00  2.5121528571026332e+01  4.3618723572107740e+01
+    4 -1.2695217881113633e+01 -1.3575899068093007e+01 -2.6037244885350384e+00
+    5 -2.5380002626351260e+01 -3.6100629796588883e+01 -9.5049535548234338e+00
+    6  6.3417572946070585e+01 -6.3756617039179083e+01 -5.8243802460052855e+01
+    7 -3.6560702644605783e+01  3.1841587319998514e+01 -1.2689042533225763e+01
+    8 -1.5075539964575132e+01 -2.2832143583680168e+01  1.1220261221784521e+02
+    9 -1.6853170916746738e+01  1.5393757696980394e+01  2.7277430873688946e-02
+   10  1.1482694974719493e+01  6.6222694352494500e+01 -8.8673285934665799e+01
+   11 -2.5960852327589720e+01 -1.1996244977812598e+01  1.3718630701942040e+01
+   12  2.6216265031958366e+00 -2.6923219090449791e+01  1.6509053842148562e+00
+   13  7.6303908784314176e+00 -5.7702019180687059e-01  7.5541387871171439e-01
+   14  1.1763946667622841e+01  1.2422516956395069e+00 -1.0768935951092585e+01
+   15  3.9373239374008793e+00  2.1265452001019347e+00  1.2829156696801157e+01
+   16  8.4306483419547407e-01  1.0025669155875587e+01  6.5412499198499514e+00
+   17  1.6989938552769841e+00 -4.0920139295695144e+00  1.0308533827479888e+01
+   18  2.1106220929605124e-01  2.1200230965597004e+00 -8.5696345630789690e+00
+   19 -2.4682411459671947e+00 -3.0814598821874664e+00  3.6790252036755056e+00
+   20  2.2571789366711434e+00  9.6143678562776613e-01  4.8906093594034639e+00
+   21  4.1571999006730964e+00  5.1675917275108123e+00 -1.5533872925947044e+01
+   22 -7.3767098713413146e+00 -5.0117529432961323e+00  5.5029424676210486e+00
+   23  3.2195099706682182e+00 -1.5583878421468000e-01  1.0030930458325996e+01
+   24 -1.7862735784504773e+00  6.9342611925143895e+00 -4.1242111134384931e+00
+   25 -1.4199834587465987e+00 -4.7929499240605757e+00  7.8441305057066435e-01
+   26  3.2062570371970760e+00 -2.1413112684538138e+00  3.3397980628678292e+00
+   27 -5.7750756133737324e-01  4.7034301715431095e+00 -1.5928666568414294e+00
+   28 -1.2479826292102141e+00 -2.8122463433553637e+00  6.1142723852605441e-02
+   29  1.8254901905475873e+00 -1.8911838281877453e+00  1.5317239329888239e+00
+...
diff --git a/unittest/force-styles/tests/atomic-pair-meam_sc.yaml b/unittest/force-styles/tests/atomic-pair-meam_sc.yaml
new file mode 100644
index 0000000000..01e03e1715
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-meam_sc.yaml
@@ -0,0 +1,94 @@
+---
+lammps_version: 3 Aug 2022
+tags: slow
+date_generated: Thu Aug 18 22:46:30 2022
+epsilon: 7.5e-12
+skip_tests:
+prerequisites: ! |
+  pair meam
+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.metal
+pair_style: meam
+pair_coeff: ! |
+  * * library.meam Bi Bi.meam Bi Bi
+extract: ! |
+  scale 2
+natoms: 32
+init_vdwl: 810.6875591381643
+init_coul: 0
+init_stress: ! |2-
+   2.2373720951190189e+03  2.2552251630222790e+03  2.3130250740937076e+03  1.0298861126385052e+01 -3.0959802811521209e-01 -4.4966272603561448e+00
+init_forces: ! |2
+    1  3.6186981077736471e+00  1.4457426499631463e+01  4.0869550817371998e+00
+    2 -7.8959501765835434e+00 -5.0841514369770655e+00  9.9472353407121705e+00
+    3 -3.5866073558920100e+00  2.5681737081945702e+01 -8.1990628448891432e+00
+    4  7.0325929113314309e+00  1.0618894540861428e+00 -8.6783086038844548e+00
+    5  6.2368048928849085e-01  2.0203779236796329e+01  6.0833813324453772e+00
+    6  9.7436460065298398e+00  8.6366582246780865e+00  2.8718589267289714e+00
+    7 -7.0085498335670344e+00  1.3477352374686518e+01  1.7496148852113169e+00
+    8 -1.0874862037810328e+01 -4.7726950770982608e+00  1.9342992764484741e+00
+    9  2.7302978365802417e+00 -1.3498755896408721e+01 -1.0707797851566170e+00
+   10 -3.2284218518909960e+00 -1.5392313748373022e+01 -2.0516067520854204e+01
+   11 -5.8083413141990121e+00 -1.2011361227800181e+01  6.8679789205332185e+00
+   12 -9.1097021854272953e-01 -1.0365495582013704e+01 -2.9047709777343158e+00
+   13 -5.2964027761604449e+00 -3.9535784203935254e-01 -5.8800093614994040e+00
+   14  6.8530255413564385e+00 -8.3418000469891531e+00  8.2512756104169753e+00
+   15 -2.6430324469428323e-01 -1.3386898559179386e-01 -8.5097575617325631e+00
+   16  1.6315328987254922e+01 -1.6861629070265010e+01  4.3940688824846958e+00
+   17  1.5473187688467007e+00  1.5633282482227601e+01 -3.5045965497763554e-01
+   18 -1.8069970117822976e+01  1.6948697887830597e+00 -1.0832718137178228e+01
+   19 -1.8988912886859140e+01 -4.1326613525538356e+00  6.5575709180405815e+00
+   20  2.1958667092291435e+00  1.7440694108861325e+00 -3.3615233138226142e+00
+   21  2.0254141242811283e+01  3.7054793168227764e+00 -2.6027337528857952e+00
+   22  3.7131259712731630e+00 -1.1019382309241101e+01 -1.5140244438278954e+00
+   23  4.9299817734079809e+00  2.0996825821158847e+01 -1.0899149323974830e+01
+   24  1.4938693535376931e+01  1.4768426110927008e+01  1.1114079838781345e+01
+   25  8.4751316273402892e+00 -2.4785344546802559e+00 -5.4761688460069795e+00
+   26 -5.1915774001834709e+00 -1.4090258074067942e+01  1.9725061497593032e+01
+   27  5.5213767438823149e+00 -1.0229307140078081e+00 -9.8798004436074471e-01
+   28  8.2542104157064315e+00  7.6380027493752340e+00  1.1416087194000912e+01
+   29  4.2599931270611835e-01  9.3050468179444401e+00 -2.2959396987345579e+00
+   30 -6.1189520595741955e+00 -4.8820704278828924e+00 -1.0772773848231051e+01
+   31 -2.7038274862136209e+00 -2.1974571717228105e+01  1.3583140253258236e+01
+   32 -2.1225467220701564e+01 -1.2547007406731115e+01 -3.7303802386414620e+00
+run_vdwl: 810.6381034259107
+run_coul: 0
+run_stress: ! |2-
+   2.2372807078753913e+03  2.2552056132823668e+03  2.3129262090334296e+03  1.0280134583950311e+01 -3.0789288838870754e-01 -4.5059180192858292e+00
+run_forces: ! |2
+    1  3.5896226628601262e+00  1.4444704108400501e+01  4.0807245902518741e+00
+    2 -7.8982279749582887e+00 -5.0774976914574994e+00  9.9482681046529287e+00
+    3 -3.5847373685197255e+00  2.5645547507618275e+01 -8.2036265083596671e+00
+    4  7.0474709432549076e+00  1.0695857543518379e+00 -8.6657262453391262e+00
+    5  6.2813637097626618e-01  2.0172921944689243e+01  6.0896535677275807e+00
+    6  9.7431349374538421e+00  8.6240609264871324e+00  2.8563589123715185e+00
+    7 -7.0106179689949943e+00  1.3488540426517925e+01  1.7279828914420019e+00
+    8 -1.0893420754294551e+01 -4.7772779507080205e+00  1.9327455086544356e+00
+    9  2.7463840685731569e+00 -1.3507877906920811e+01 -1.0863001001124069e+00
+   10 -3.2064627060336264e+00 -1.5379478967162836e+01 -2.0486775818963029e+01
+   11 -5.8042425837608747e+00 -1.2012196526424715e+01  6.8642128789178543e+00
+   12 -8.9006387675089371e-01 -1.0360017412408315e+01 -2.9078143694703442e+00
+   13 -5.3062973110403711e+00 -3.9413950980972073e-01 -5.8723953275933969e+00
+   14  6.8576163033528825e+00 -8.3035896208378670e+00  8.2291125919061194e+00
+   15 -2.5379874015400095e-01 -1.3646990415012664e-01 -8.4918745580784822e+00
+   16  1.6268870250837693e+01 -1.6835206610738169e+01  4.3789350549973136e+00
+   17  1.5640253944517646e+00  1.5622829610020977e+01 -3.4430955634523031e-01
+   18 -1.8062735851756450e+01  1.6963652076056486e+00 -1.0836441126876625e+01
+   19 -1.8976592950654187e+01 -4.1389843559776009e+00  6.5388361319026069e+00
+   20  2.1872837568023513e+00  1.7463608324092466e+00 -3.3633206724745852e+00
+   21  2.0233545343253518e+01  3.6804087839849515e+00 -2.5920119249947557e+00
+   22  3.7211151335305148e+00 -1.1010551469382012e+01 -1.4967498565983732e+00
+   23  4.9451531289793014e+00  2.0993763917277033e+01 -1.0864034749485725e+01
+   24  1.4936807928066536e+01  1.4764133806534630e+01  1.1111203243073623e+01
+   25  8.4769385892162745e+00 -2.4710568685942356e+00 -5.4736987950670084e+00
+   26 -5.1806692170561455e+00 -1.4071291022851712e+01  1.9720905969330538e+01
+   27  5.5262462748137553e+00 -1.0137264289189341e+00 -1.0052105076265754e+00
+   28  8.2482798503378874e+00  7.6415262390096244e+00  1.1413251089884589e+01
+   29  4.0487333951990917e-01  9.3110943765407708e+00 -2.2772854058596121e+00
+   30 -6.1179758286328525e+00 -4.8851797187273069e+00 -1.0757108876466846e+01
+   31 -2.7137840132519599e+00 -2.1975986952837722e+01  1.3568523152324936e+01
+   32 -2.1225877130421786e+01 -1.2551314523540150e+01 -3.7360292877260788e+00
+...
diff --git a/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml b/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
index 7229a3cd26..0f8ca18eec 100644
--- a/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
+++ b/unittest/force-styles/tests/atomic-pair-sw_angle_table.yaml
@@ -10,7 +10,7 @@ pre_commands: ! |
   variable units index real
   variable newton_pair delete
   variable newton_pair index on
-  shell cp ${input_dir}/table_CG_CG_CG.txt .
+  if $(is_os(^Windows)) then "shell copy ${input_dir}\table_CG_CG_CG.txt ." else "shell cp ${input_dir}/table_CG_CG_CG.txt ."
 post_commands: ! ""
 input_file: in.metal
 pair_style: hybrid/overlay table linear 1200 sw/angle/table
diff --git a/unittest/force-styles/tests/atomic-pair-threebody_table.yaml b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
index bb3c8c1c1b..cf3566490e 100644
--- a/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
+++ b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml
@@ -10,8 +10,8 @@ pre_commands: ! |
   variable units index real
   variable newton_pair delete
   variable newton_pair index on
-  shell cp ${input_dir}/1-1-1.table .
-  shell cp ${input_dir}/1-1-2.table .
+  if $(is_os(^Windows)) then "shell copy ${input_dir}\1-1-1.table ." else "shell cp ${input_dir}/1-1-1.table ."
+  if $(is_os(^Windows)) then "shell copy ${input_dir}\1-1-2.table ." else "shell cp ${input_dir}/1-1-2.table ."
 post_commands: ! ""
 input_file: in.metal
 pair_style: hybrid/overlay table linear 1200 threebody/table
diff --git a/unittest/force-styles/tests/data.dielectric b/unittest/force-styles/tests/data.dielectric
new file mode 100644
index 0000000000..668a4292fb
--- /dev/null
+++ b/unittest/force-styles/tests/data.dielectric
@@ -0,0 +1,223 @@
+LAMMPS data file via write_data, version 5 May 2020, timestep = 0
+
+29 atoms
+5 atom types
+24 bonds
+5 bond types
+30 angles
+4 angle types
+31 dihedrals
+5 dihedral types
+2 impropers
+2 improper types
+
+ -6.024572 8.975428  xlo xhi
+ -7.692866 7.307134  ylo yhi
+ -8.086924 6.913076  zlo zhi
+
+Masses
+
+1 12.0107
+2 4.00794
+3 14.0067
+4 15.9994
+5 15.9994
+
+Pair Coeffs # zero
+
+1
+2
+3
+4
+5
+
+Bond Coeffs # zero
+
+1 1.5
+2 1.1
+3 1.3
+4 1.2
+5 1
+
+Angle Coeffs # zero
+
+1 110.1
+2 111
+3 120
+4 108.5
+
+Dihedral Coeffs # zero
+
+1
+2
+3
+4
+5
+
+Improper Coeffs # zero
+
+1
+2
+
+Atoms # dielectric
+
+10 2 1  7.0000000000000007e-02  2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+11 2 2  8.9999999999999997e-02  1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+12 2 1 -2.7000000000000002e-01  3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+13 2 2  8.9999999999999997e-02  4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+14 2 2  8.9999999999999997e-02  2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 2 1 2  3.1000000000000000e-01  3.0197083955402204e-01  2.9515239068888608e+00 -8.5689735572907566e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 3 1 1 -2.0000000000000000e-02 -6.9435377880558602e-01  1.2440473127136711e+00 -6.2233801468892025e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 4 1 2  8.9999999999999997e-02 -1.5771614164685133e+00  1.4915333140468066e+00 -1.2487126845040522e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 6 1 1  5.1000000000000001e-01  2.9412607937706009e-01  2.2719282656652909e-01 -1.2843094067857870e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 7 1 4 -5.1000000000000001e-01  3.4019871062879609e-01 -9.1277350075786561e-03 -2.4633113224304561e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+19 3 2  4.2359999999999998e-01  1.5349125211132961e+00  2.6315969880333707e+00 -4.2472859440220647e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+15 2 2  8.9999999999999997e-02  2.9756315249791303e+00  5.6334269722969288e-01 -1.2437650754599008e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+18 3 4 -8.4719999999999995e-01  2.1384791188033843e+00  3.0177261773770208e+00 -3.5160827596876225e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+20 3 2  4.2359999999999998e-01  2.7641167828863153e+00  3.6833419064000221e+00 -3.9380850623312638e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 8 2 3 -4.6999999999999997e-01  1.1641187171852805e+00 -4.8375305955385234e-01 -6.7659823767368688e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 9 2 2  3.1000000000000000e-01  1.3777459838125838e+00 -2.5366338669522998e-01  2.6877644730326306e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+16 2 1  5.1000000000000001e-01  2.6517554244980306e+00 -2.3957110424978438e+00  3.2908335999178327e-02 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+17 2 4 -5.1000000000000001e-01  2.2309964792710639e+00 -2.1022918943319384e+00  1.1491948328949437e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 1 1 3 -4.6999999999999997e-01 -2.7993683669226832e-01  2.4726588069312840e+00 -1.7200860244148433e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 5 1 2  8.9999999999999997e-02 -8.9501761359359255e-01  9.3568128743071344e-01  4.0227731871484346e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+21 4 5 -8.4719999999999995e-01  4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+22 4 2  4.2359999999999998e-01  4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+23 4 2  4.2359999999999998e-01  5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+24 5 5 -8.4719999999999995e-01  2.0684115301174013e+00  3.1518221747664397e+00  3.1554242678474576e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+25 5 2  4.2359999999999998e-01  1.2998381073113014e+00  3.2755513587518097e+00  2.5092990173114837e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+26 5 2  4.2359999999999998e-01  2.5807438597688113e+00  4.0120175892854135e+00  3.2133398379059099e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+27 6 5 -8.4719999999999995e-01 -1.9613581876744359e+00 -4.3556300596085160e+00  2.1101467673534788e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+28 6 2  4.2359999999999998e-01 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+29 6 2  4.2359999999999998e-01 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+
+Velocities
+
+1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04
+2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
+3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04
+4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03
+5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05
+6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04
+7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
+8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04
+9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03
+10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04
+11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
+12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
+13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04
+14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
+15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
+16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
+17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04
+18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
+19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
+20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
+21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
+22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
+23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
+24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
+25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
+26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
+27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
+28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
+29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
+
+Bonds
+
+1 5 1 2
+2 3 1 3
+3 2 3 4
+4 2 3 5
+5 1 3 6
+6 3 6 8
+7 4 6 7
+8 5 8 9
+9 3 8 10
+10 2 10 11
+11 1 10 12
+12 1 10 16
+13 2 12 13
+14 2 12 14
+15 2 12 15
+16 4 16 17
+17 5 18 19
+18 5 18 20
+19 5 21 22
+20 5 21 23
+21 5 24 25
+22 5 24 26
+23 5 27 28
+24 5 27 29
+
+Angles
+
+1 4 2 1 3
+2 4 1 3 5
+3 4 1 3 4
+4 4 1 3 6
+5 4 4 3 5
+6 2 5 3 6
+7 2 4 3 6
+8 3 3 6 7
+9 3 3 6 8
+10 3 7 6 8
+11 2 6 8 9
+12 2 9 8 10
+13 3 6 8 10
+14 2 8 10 11
+15 3 8 10 16
+16 2 11 10 12
+17 1 12 10 16
+18 1 8 10 12
+19 2 11 10 16
+20 2 10 12 15
+21 2 10 12 14
+22 2 10 12 13
+23 4 13 12 15
+24 4 13 12 14
+25 4 14 12 15
+26 4 10 16 17
+27 1 19 18 20
+28 1 22 21 23
+29 1 25 24 26
+30 1 28 27 29
+
+Dihedrals
+
+1 2 2 1 3 6
+2 2 2 1 3 4
+3 3 2 1 3 5
+4 1 1 3 6 8
+5 1 1 3 6 7
+6 5 4 3 6 8
+7 5 4 3 6 7
+8 5 5 3 6 8
+9 5 5 3 6 7
+10 4 3 6 8 9
+11 3 3 6 8 10
+12 3 7 6 8 9
+13 4 7 6 8 10
+14 2 6 8 10 12
+15 2 6 8 10 16
+16 2 6 8 10 11
+17 2 9 8 10 12
+18 4 9 8 10 16
+19 5 9 8 10 11
+20 5 8 10 12 13
+21 1 8 10 12 14
+22 5 8 10 12 15
+23 4 8 10 16 17
+24 5 11 10 12 13
+25 5 11 10 12 14
+26 5 11 10 12 15
+27 2 11 10 16 17
+28 2 12 10 16 17
+29 5 16 10 12 13
+30 5 16 10 12 14
+31 5 16 10 12 15
+
+Impropers
+
+1 1 6 3 8 7
+2 2 8 6 10 9
diff --git a/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml b/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml
index 9462c78d14..7169e6c2f9 100644
--- a/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml
+++ b/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml
@@ -6,6 +6,7 @@ skip_tests:
 prerequisites: ! |
   atom full
   fix adapt
+  kspace pppm
 pre_commands: ! |
   variable scale equal ramp(0.5,1.0)
 post_commands: ! |
diff --git a/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml
new file mode 100644
index 0000000000..5ae9df3a06
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Mon Aug 15 01:14:02 2022
+epsilon: 4e-14
+skip_tests:
+prerequisites: ! |
+  atom full
+  fix wall/region
+pre_commands: ! |
+  boundary f f f
+post_commands: ! |
+  fix move all nve
+  region box block EDGE EDGE EDGE EDGE EDGE EDGE
+  fix test solute wall/region box harmonic 0.1 1.0 1.0
+  fix_modify test virial yes
+input_file: in.fourmol
+natoms: 29
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+global_scalar: 0
+global_vector: ! |-
+  3 0 0 0
+run_pos: ! |2
+    1 -2.7045559775384026e-01  2.4912159905679729e+00 -1.6695851791541885e-01
+    2  3.1004029573899528e-01  2.9612354631094391e+00 -8.5466363037021464e-01
+    3 -7.0398551400789466e-01  1.2305509955830618e+00 -6.2777526944456274e-01
+    4 -1.5818159336499285e+00  1.4837407818929933e+00 -1.2538710836062004e+00
+    5 -9.0719763672789266e-01  9.2652103885675297e-01  3.9954210488374786e-01
+    6  2.4831720524855988e-01  2.8313021497871271e-01 -1.2314233331711453e+00
+    7  3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00
+    8  1.1743552229100009e+00 -4.8863228565853944e-01 -6.3783432910825522e-01
+    9  1.3800524229500313e+00 -2.5274721030406683e-01  2.8353985887095157e-01
+   10  2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01
+   11  1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00
+   12  3.0063007039340053e+00 -4.9013350496963298e-01 -1.6231898107386231e+00
+   13  4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00
+   14  2.6066963345543819e+00 -4.1789253965514156e-01 -2.6634003608794394e+00
+   15  2.9695287185712913e+00  5.5422613165234036e-01 -1.2342022021790127e+00
+   16  2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616152e-02
+   17  2.2153577785283796e+00 -2.0897985186907717e+00  1.1963150794479436e+00
+   18  2.1369701704094664e+00  3.0158507413593139e+00 -3.5179348337135590e+00
+   19  1.5355837135395243e+00  2.6255292354730009e+00 -4.2353987771401354e+00
+   20  2.7727573003748263e+00  3.6923910441179069e+00 -3.9330842453167185e+00
+   21  4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00
+   22  4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
+   23  5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00
+   24  2.0689243582454213e+00  3.1513346907303501e+00  3.1550389751128463e+00
+   25  1.3045351331414130e+00  3.2665125705869009e+00  2.5111855257365274e+00
+   26  2.5809237402714267e+00  4.0117602605512728e+00  3.2212060528800821e+00
+   27 -1.9611343130357228e+00 -4.3563411931359752e+00  2.1098293115523705e+00
+   28 -2.7473562684513411e+00 -4.0200819932379330e+00  1.5830052163433954e+00
+   29 -1.3126000191359855e+00 -3.5962518039482929e+00  2.2746342468737835e+00
+run_vel: ! |2
+    1  8.1705744183262832e-03  1.6516406176274298e-02  4.7902264318913212e-03
+    2  5.4501493445687828e-03  5.1791699408496412e-03 -1.4372931530376577e-03
+    3 -8.2298292722385591e-03 -1.2926551614621364e-02 -4.0984181178163734e-03
+    4 -3.7699042590093506e-03 -6.5722892098813894e-03 -1.1184640360133316e-03
+    5 -1.1021961004346575e-02 -9.8906780939336039e-03 -2.8410737829284390e-03
+    6 -3.9676663166400027e-02  4.6817061464710263e-02  3.7148491979476131e-02
+    7  9.1033953013898753e-04 -1.0128524411938794e-02 -5.1568251805019748e-02
+    8  7.9064712058855742e-03 -3.3507254552631585e-03  3.4557098492564643e-02
+    9  1.5644176117320938e-03  3.7365546102722208e-03  1.5047408822037651e-02
+   10  2.9201446820573192e-02 -2.9249578745486140e-02 -1.5018077424322544e-02
+   11 -4.7835961513517542e-03 -3.7481385134185211e-03 -2.3464104142290089e-03
+   12  2.2696451841920672e-03 -3.4774154398129641e-04 -3.0640770327796966e-03
+   13  2.7531740451953164e-03  5.8171061612840502e-03 -7.9467454022160669e-04
+   14  3.5246182371994205e-03 -5.7939995585585538e-03 -3.9478431172751361e-03
+   15 -1.8547943640122950e-03 -5.8554729942777778e-03  6.2938485140538675e-03
+   16  1.8681499973445252e-02 -1.3262466204585332e-02 -4.5638651457003250e-02
+   17 -1.2896269981100378e-02  9.7527665265956451e-03  3.7296535360836762e-02
+   18 -8.0065795274987550e-04 -8.6270473974390637e-04 -1.4483040536385791e-03
+   19  1.2452390067376827e-03 -2.5061097800836321e-03  7.2998639311871857e-03
+   20  3.5930058460518109e-03  3.6938852051849871e-03  3.2322738480194727e-03
+   21 -1.4689219756961610e-03 -2.7352107824530291e-04  7.0581625180892197e-04
+   22 -7.0694199165145105e-03 -4.2577148692717545e-03  2.8079117911323598e-04
+   23  6.0446963236685230e-03 -1.4000131545098772e-03  2.5819754799379716e-03
+   24  3.1926368451268083e-04 -9.9445664487428820e-04  1.4999960207062409e-04
+   25  1.3789752933078488e-04 -4.4335894831520756e-03 -8.1808138106080120e-04
+   26  2.0485904023409989e-03  2.7813358660936129e-03  4.3245726853349256e-03
+   27  4.5604120293369840e-04 -1.0305523026921111e-03  2.1188058381358413e-04
+   28 -6.2544520861855151e-03  1.4127711176146879e-03 -1.8429821884794260e-03
+   29  6.4110631534402174e-04  3.1273432719593824e-03  3.7253671105656736e-03
+...
diff --git a/unittest/force-styles/tests/in.dielectric b/unittest/force-styles/tests/in.dielectric
new file mode 100644
index 0000000000..1df2f6b785
--- /dev/null
+++ b/unittest/force-styles/tests/in.dielectric
@@ -0,0 +1,30 @@
+variable  newton_pair     index  on
+variable  newton_bond     index  on
+variable  bond_factor     index  0.10
+variable  angle_factor    index  0.25
+variable  dihedral_factor index  0.50
+variable  units           index  real
+variable  input_dir       index  .
+variable  data_file       index ${input_dir}/data.dielectric
+variable  pair_style      index 'zero 8.0'
+variable  bond_style      index zero
+variable  angle_style     index zero
+variable  dihedral_style  index zero
+variable  improper_style  index zero
+variable  t_target        index 100.0
+
+atom_style       dielectric
+atom_modify      map array
+neigh_modify     delay 2 every 2 check no
+units            ${units}
+timestep         0.1
+newton           ${newton_pair} ${newton_bond}
+special_bonds    lj/coul ${bond_factor} ${angle_factor} ${dihedral_factor}
+
+pair_style       ${pair_style}
+bond_style       ${bond_style}
+angle_style      ${angle_style}
+dihedral_style   ${dihedral_style}
+improper_style   ${improper_style}
+
+read_data        ${data_file}
diff --git a/unittest/force-styles/tests/kspace-msm_dielectric.yaml b/unittest/force-styles/tests/kspace-msm_dielectric.yaml
new file mode 100644
index 0000000000..1c23e9ceef
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-msm_dielectric.yaml
@@ -0,0 +1,90 @@
+---
+lammps_version: 10 Feb 2021
+tags: slow
+date_generated: Fri Feb 26 23:09:26 2021
+epsilon: 5e-11
+prerequisites: ! |
+  atom dielectric
+  pair coul/msm/dielectric
+  kspace msm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify compute no
+  kspace_style msm/dielectric 1.0e-4
+  kspace_modify cutoff/adjust no
+  kspace_modify pressure/scalar no # required for OPENMP with msm
+input_file: in.dielectric
+pair_style: coul/msm/dielectric 12.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -1.2431042274554520e-01  1.9802439635164294e-02 -1.2934560805652109e-01
+    2  2.8269278524385981e-02 -3.4942207920179560e-02  1.0640770297542697e-01
+    3 -8.1680189465386487e-03 -4.8785986221933948e-04 -5.6695928705039408e-03
+    4  4.7243507011203875e-02  5.7225810677036214e-03  2.2981157415777751e-02
+    5  4.3987668885808254e-02  2.8248082526437083e-03  1.9808257579061947e-02
+    6  8.8800593109410506e-02  3.0616972893154053e-02  1.7757857593900081e-01
+    7 -5.0486939698542926e-02 -4.9269456481661235e-02 -1.4635709147687803e-01
+    8  1.6854633689262176e-02 -5.3889877013588897e-02 -1.8285642394974652e-01
+    9 -1.8208650616643934e-02  2.4182790534936032e-02  9.4524210516868185e-02
+   10 -2.0672900504789076e-02  1.6267660397450753e-02  3.1642325617085749e-02
+   11 -2.6077347154308362e-02  2.5698647975433354e-02  3.9926142487441321e-02
+   12  1.3654719159291959e-01 -4.6387879848293581e-02 -1.2630362459819144e-01
+   13 -5.8109748793923867e-02  2.0198435165201065e-02  4.3686597342588833e-02
+   14 -4.1188291677340401e-02  1.5483839448333378e-02  3.3581503274580475e-02
+   15 -4.1921005103050787e-02  4.6161233544482179e-03  4.0635456166781297e-02
+   16 -2.2170937444674826e-01  1.5851926934095659e-01  1.9868545500611781e-01
+   17  1.6534628352924507e-01 -1.4039310969049748e-01 -1.0077971131805565e-01
+   18  2.9446307550914391e-01  2.1107871134197267e-01 -2.3822295188757561e-01
+   19 -1.1497979411501752e-01 -9.8017275380857638e-02  6.3040972959571770e-02
+   20 -1.7622648355130471e-01 -1.3725908418675883e-01  1.0944379079200225e-01
+   21  3.8912194870992411e-01 -1.8828921633907061e-01 -2.4484558396330772e-01
+   22 -2.1179780459421113e-01  1.1630259668318758e-01  5.7538328830163223e-02
+   23 -1.5378773433013196e-01  8.2471585685037790e-02  8.8670855699777451e-02
+   24  2.1889058460877792e-01  1.9224905198267170e-01  2.0132393658378891e-01
+   25 -4.8606884549553260e-02 -7.5467587141116996e-02 -5.3747830520043643e-02
+   26 -1.4967846816434563e-01 -1.1230654336245335e-01 -1.1936419612620909e-01
+   27 -3.3273527730870717e-01  2.9848870486028883e-02 -1.1257620438329453e-01
+   28  2.1291483938325045e-01 -4.0520384302646095e-02  8.8122927793408815e-02
+   29  1.5537778047382528e-01  2.1826593660998664e-02  4.1685376599454566e-02
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -1.2395679232547130e-01  2.0146109106531619e-02 -1.2827365729808804e-01
+    2  2.7886755727419794e-02 -3.5343748985890343e-02  1.0575224704522333e-01
+    3 -8.1625716027346681e-03 -4.8280853342611387e-04 -5.6177982175900729e-03
+    4  4.7257086969317325e-02  5.6839684424246639e-03  2.2777634266735503e-02
+    5  4.3963228900686525e-02  2.8319210572596903e-03  1.9581568716000513e-02
+    6  8.8542111460945233e-02  3.0663687272810280e-02  1.7623835677487854e-01
+    7 -5.0273595956547790e-02 -4.9409712631872479e-02 -1.4541278378595143e-01
+    8  1.7228328455862987e-02 -5.4120205381585490e-02 -1.8154834899604852e-01
+    9 -1.8485411346972853e-02  2.4302377543661862e-02  9.3708642953056934e-02
+   10 -2.0733723484382856e-02  1.6330981289874657e-02  3.1460670609309009e-02
+   11 -2.6150839514591746e-02  2.5829754004203991e-02  3.9722511565340235e-02
+   12  1.3683195341801987e-01 -4.6496929032343801e-02 -1.2561891227139674e-01
+   13 -5.8193952783161113e-02  2.0243309422281770e-02  4.3465650724609249e-02
+   14 -4.1278872269097378e-02  1.5532496933615860e-02  3.3394515434061488e-02
+   15 -4.1987051617676026e-02  4.5853844307510777e-03  4.0398393863355121e-02
+   16 -2.2207024887164900e-01  1.5899349683620562e-01  1.9759979720199139e-01
+   17  1.6564040019940926e-01 -1.4064308476091039e-01 -9.9954963656764692e-02
+   18  2.9554517271933162e-01  2.1285036802508378e-01 -2.3751859151483867e-01
+   19 -1.1535768373316745e-01 -9.8724859420955033e-02  6.3073202014246779e-02
+   20 -1.7685479806222060e-01 -1.3828729248251947e-01  1.0929448326376728e-01
+   21  3.8967934355535033e-01 -1.9034991050182742e-01 -2.4389765041573847e-01
+   22 -2.1209914094730067e-01  1.1729389051786178e-01  5.7400236525319739e-02
+   23 -1.5388644254257433e-01  8.3394125813440953e-02  8.8340605318399698e-02
+   24  2.1948400481473562e-01  1.9247712275756429e-01  2.0106466883697480e-01
+   25 -4.9063599855698650e-02 -7.5615031940232669e-02 -5.3977787588657525e-02
+   26 -1.4993706158308714e-01 -1.1244058819478711e-01 -1.1923046114238997e-01
+   27 -3.3281163635093119e-01  2.9767190575698314e-02 -1.1185904907137413e-01
+   28  2.1299846015761997e-01 -4.0390340379764550e-02  8.7603408024505169e-02
+   29  1.5539855333679903e-01  2.1856782655404510e-02  4.1246381941839563e-02
+...
diff --git a/unittest/force-styles/tests/kspace-pppm_dielectric.yaml b/unittest/force-styles/tests/kspace-pppm_dielectric.yaml
new file mode 100644
index 0000000000..2ad84b3478
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_dielectric.yaml
@@ -0,0 +1,89 @@
+---
+lammps_version: 2 Jun 2022
+date_generated: Sun Jun  5 11:47:58 2022
+epsilon: 1.5e-13
+skip_tests:
+prerequisites: ! |
+  atom dielectric
+  pair coul/long/dielectric
+  kspace pppm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify compute no
+  kspace_style pppm/dielectric 1.0e-6
+  kspace_modify gewald 0.3
+input_file: in.dielectric
+pair_style: coul/long/dielectric 8.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -9.5704063239170824e-03  1.3440401839656547e-03  3.9938351166047105e-03
+    2  4.2546747552535428e-03 -4.6394704924901569e-03 -1.8639383905026156e-03
+    3 -6.2689436339003596e-04 -1.1923832294754119e-04  3.1024334072044251e-04
+    4  2.8904653542133046e-03  4.0048286752677591e-04 -1.1881079811383200e-03
+    5  2.8067481142527392e-03  1.1249538111229643e-03 -7.8992757739952202e-04
+    6  1.0523465137115526e-02  5.7444835008325897e-03 -9.4171156316220847e-03
+    7 -6.0442808532858950e-03 -5.8528007629445105e-03  5.2900162100588104e-03
+    8 -2.9095138717290920e-03 -9.0050388447901180e-03  4.4014558257614057e-03
+    9  3.2886707142652893e-03  4.4648703522243427e-03  3.8291771586486379e-04
+   10 -9.0909991198697099e-04  1.7647045143455965e-03 -2.4537591861546526e-06
+   11 -1.5002813696751375e-03  2.4776755287400877e-03 -2.6041426800205674e-04
+   12  8.2255495247906246e-03 -6.8126223463819621e-03 -8.3464377417941820e-04
+   13 -2.8154328633420100e-03  1.8626508137035600e-03  9.2570078297929057e-04
+   14 -2.9991011482475407e-03  2.2193552769033294e-03  4.5675765704394564e-04
+   15 -2.4422674405748931e-03  1.3779216258678446e-03  1.5087422119394080e-04
+   16 -6.3065226817821248e-03  8.0994785421873144e-03  7.7948169511488970e-03
+   17  2.1712932472423164e-03 -7.7092752926742779e-03 -9.9843183915653676e-03
+   18  1.2250633518865794e-02  2.3931580719148072e-02 -2.3032783639349450e-02
+   19 -4.5739325868170509e-03 -1.2083425237677518e-02  1.3127920656307673e-02
+   20 -6.3509675186534543e-03 -1.1554317452880160e-02  1.2513366661911501e-02
+   21  7.2370604334770303e-03  9.4214770437382137e-03 -2.0582480710702272e-02
+   22 -5.0302962829462793e-03 -2.3954421805390562e-03  9.6853611331667918e-03
+   23 -3.1397831881129165e-03 -4.7636081827106625e-03  9.7394906276265063e-03
+   24  9.1592606135343238e-04  2.7705153422388124e-02 -5.8648725733196610e-03
+   25  1.9389266275156363e-03 -1.0450682262511200e-02  2.6060479368781131e-03
+   26 -3.5468346395038284e-03 -1.5670009179897540e-02  1.9825521897942600e-03
+   27 -1.3499137089964794e-02  2.6091966390167483e-02 -1.5098953238706988e-02
+   28  9.4647573055174836e-03 -1.4728281444592208e-02  8.8519568594155693e-03
+   29  6.2965813400663821e-03 -1.2246582589825026e-02  6.7066960491971583e-03
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -9.5512367296693348e-03  1.3481986228832394e-03  4.0360496920819845e-03
+    2  4.2310095077217249e-03 -4.6520267411891266e-03 -1.8873891848711444e-03
+    3 -6.2657635097199582e-04 -1.1896339414013587e-04  3.1228053952145037e-04
+    4  2.8929119769660746e-03  3.9833099588961228e-04 -1.1948966254162630e-03
+    5  2.8036607264009267e-03  1.1250824895483655e-03 -7.9977001904481899e-04
+    6  1.0517775415299555e-02  5.7363868487737019e-03 -9.4753365739491131e-03
+    7 -6.0484479858843492e-03 -5.8590676715711935e-03  5.3263656833568585e-03
+    8 -2.8902731245966352e-03 -9.0037174743433958e-03  4.4633941645762475e-03
+    9  3.2719440551636165e-03  4.4604792993012321e-03  3.4264400361289614e-04
+   10 -9.1214291344286910e-04  1.7671332579526759e-03 -1.0718060181645637e-05
+   11 -1.5036983613157409e-03  2.4849579312452809e-03 -2.6767344531034297e-04
+   12  8.2370000539625232e-03 -6.8149518655650299e-03 -7.9828139230475636e-04
+   13 -2.8188931760921637e-03  1.8650744557518759e-03  9.1426138691727598e-04
+   14 -3.0020345361480650e-03  2.2216374831535396e-03  4.4819872834903844e-04
+   15 -2.4434489580208332e-03  1.3746131141371646e-03  1.3692983090348620e-04
+   16 -6.3290560550783867e-03  8.1123385965123744e-03  7.7558668570284657e-03
+   17  2.1893044938489075e-03 -7.6981064388344927e-03 -9.9464802743007962e-03
+   18  1.2326575373962534e-02  2.4035949736671783e-02 -2.2966596407517550e-02
+   19 -4.5945299269544680e-03 -1.2120131566157018e-02  1.3105619820168259e-02
+   20 -6.3956048954198911e-03 -1.1610478112584980e-02  1.2479235193738019e-02
+   21  7.2449337028217256e-03  9.2775525645935504e-03 -2.0499726162547745e-02
+   22 -5.0276728424607717e-03 -2.3257295140813555e-03  9.6505434927086856e-03
+   23 -3.1414718347009523e-03 -4.7050318098388480e-03  9.7005400386281204e-03
+   24  9.4171169493705606e-04  2.7631000472134227e-02 -5.8324765686082400e-03
+   25  1.9197188048042241e-03 -1.0419799501124184e-02  2.5868533348110123e-03
+   26 -3.5519466566892540e-03 -1.5629585791677170e-02  1.9678442785116389e-03
+   27 -1.3518109991418836e-02  2.6086722910789121e-02 -1.5022292876012720e-02
+   28  9.4744709425719827e-03 -1.4720145605462569e-02  8.8095347267501904e-03
+   29  6.3041275904037030e-03 -1.2247723292768253e-02  6.6654758184014956e-03
+...
diff --git a/unittest/force-styles/tests/kspace-pppm_disp_dielectric.yaml b/unittest/force-styles/tests/kspace-pppm_disp_dielectric.yaml
new file mode 100644
index 0000000000..351583833e
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_disp_dielectric.yaml
@@ -0,0 +1,100 @@
+---
+lammps_version: 2 Jun 2022
+tags: slow
+date_generated: Sun Jun  5 11:47:58 2022
+epsilon: 2.5e-13
+skip_tests: intel
+prerequisites: ! |
+  atom dielectric
+  pair lj/long/coul/long/dielectric
+  kspace pppm/disp/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify compute no
+  kspace_style pppm/disp/dielectric 1.0e-5
+  kspace_modify gewald 0.3
+  kspace_modify force/disp/real  0.001
+  kspace_modify force/disp/kspace 0.005
+input_file: in.dielectric
+pair_style: lj/long/coul/long/dielectric long long 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    2  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    3  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    4  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    5  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    6  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    7  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    8  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    9  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   10  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   11  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   12  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   16  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   17  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    2  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    3  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    4  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    5  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    6  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    7  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    8  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    9  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   10  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   11  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   12  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   16  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   17  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml
new file mode 100644
index 0000000000..015f1efbf9
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml
@@ -0,0 +1,92 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 1e-13
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair coul/cut/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.dielectric
+pair_style: coul/cut/dielectric 8.0
+pair_coeff: ! |
+  1 1
+  2 2 7.0
+  2 3 7.5
+  3 3
+  4 4 8.0
+  5 5
+extract: ! |
+  cut_coul 2
+natoms: 29
+init_vdwl: 0
+init_coul: -1.6270720580997668
+init_stress: ! |-
+  -3.5713714207793729e-01 -2.8078935505683300e-01 -9.8914556096499540e-01 -7.2262043240912760e-02 -1.2264220430160169e-01  4.5748472823212760e-02
+init_forces: ! |2
+    1  3.8969278764694713e-02 -1.0246334132546393e-03  7.4206330179761026e-03
+    2 -2.1134174221232802e-03 -6.0261871118319515e-02 -2.3235613173165380e-02
+    3 -2.6973608856894799e-04 -1.5002594313647160e-03  5.2813178596309521e-04
+    4  8.9662063621354137e-04  1.7643306885217823e-04 -5.3680195131562483e-03
+    5 -6.9342562701838577e-03  1.2264882646071867e-02 -1.3569098786614022e-03
+    6  3.5060698792442190e-02 -6.5188020878109099e-02 -5.1711194849922065e-02
+    7 -5.7191356035078871e-03  1.3045634164130269e-02  6.7754689993642384e-02
+    8 -2.9718083669643798e-02  7.2727093180817270e-02  4.2243873275634086e-02
+    9  3.1789583921195103e-02 -9.8651998343020422e-02  2.8717723394066582e-02
+   10 -5.1067808250566862e-03  7.3934394012401834e-03 -3.5334581341062892e-03
+   11 -1.6844266093789088e-02  2.2293015808582266e-02 -7.1243259593589334e-03
+   12  5.7572504009300952e-02 -1.3308179061057249e-02  2.2098332489433652e-02
+   13 -5.3720613841083276e-03  4.3657854099130224e-03  1.8555178030664056e-03
+   14 -2.1973243711431761e-02  1.0322839978677868e-02  3.4951863342062546e-03
+   15  5.9415991161152664e-03 -2.4292551695784346e-04 -1.8703461283733593e-02
+   16 -1.8288281884380322e-02 -6.3875839946378118e-03  4.8674090580776146e-02
+   17 -4.2213783031065884e-02  8.9535611157287601e-02 -1.2129715116075911e-01
+   18 -5.8126235563822183e-03  1.8205768400956471e-01 -1.6618574733715125e-01
+   19  3.1593965218707880e-02 -2.5150637821907903e-02  1.3136720115037517e-01
+   20 -5.6272372172188848e-02 -6.7250121511075012e-02  9.3456324515715367e-02
+   21  6.9952408748007414e-02  2.8056259338065222e-02 -1.7811685153312032e-01
+   22  2.4999207017236989e-02 -1.6635890602519493e-02  1.1474919942476801e-01
+   23 -7.7177080204682058e-02 -6.7734866104500482e-02  7.1667456048558287e-02
+   24 -2.6517940754153507e-02  2.0371901343696727e-01 -1.0477951882351583e-01
+   25  5.5476284150380126e-02 -7.1938288352785110e-02  6.7995800159027120e-02
+   26 -3.9355505454990239e-02 -1.4888664391188711e-01 -2.0141260355940084e-02
+   27 -6.4051467101888859e-02  1.8163546376478723e-01 -6.5777131190689814e-02
+   28  9.3967890617017130e-02 -7.7834513810279476e-02  6.4029117642704053e-02
+   29 -2.2480005763165722e-02 -1.0559672149328110e-01  1.2773655773676701e-03
+run_vdwl: 0
+run_coul: -1.6279844338440619
+run_stress: ! |-
+  -3.5884511139918035e-01 -2.8085342226235216e-01 -9.8828590018253004e-01 -7.2896447086299526e-02 -1.2402649890512313e-01  4.4478009742746190e-02
+run_forces: ! |2
+    1  3.8998940510124883e-02 -9.9335721351631948e-04  7.5194893057167547e-03
+    2 -2.2500451368359410e-03 -6.0307993251300165e-02 -2.3308919513993949e-02
+    3 -2.7096175843409592e-04 -1.5058130591018063e-03  5.2836414640139505e-04
+    4  9.1509088372596211e-04  1.7565022910291986e-04 -5.3864454603514567e-03
+    5 -6.9227097121450504e-03  1.2268329346267551e-02 -1.3755742929802191e-03
+    6  3.4985360414218375e-02 -6.5098418591521934e-02 -5.1635766701810561e-02
+    7 -5.6837337590225565e-03  1.2960003036661474e-02  6.7587550645274774e-02
+    8 -2.9554241666170503e-02  7.2645593425338620e-02  4.2315040009575700e-02
+    9  3.1740453111601487e-02 -9.8735486009139381e-02  2.8800352343835975e-02
+   10 -5.1150696583262146e-03  7.3888397241221515e-03 -3.5573833210676606e-03
+   11 -1.6843460984247334e-02  2.2304487259702525e-02 -7.1066220435402547e-03
+   12  5.7578786217636020e-02 -1.3289528590667673e-02  2.2169337456854860e-02
+   13 -5.3914355339089587e-03  4.3479916222814814e-03  1.8435970296558886e-03
+   14 -2.1980924862075129e-02  1.0346259172502811e-02  3.4972212533679603e-03
+   15  5.9716302120347443e-03 -2.7716690498504320e-04 -1.8769428665793817e-02
+   16 -1.8313254373362897e-02 -6.3755156908270189e-03  4.8624598933467815e-02
+   17 -4.2234002922777805e-02  8.9692275403849359e-02 -1.2135319243926365e-01
+   18 -6.6047567089239489e-03  1.8123360864653804e-01 -1.6541512462842878e-01
+   19  3.2209502117907324e-02 -2.4647338596010374e-02  1.3159027407059617e-01
+   20 -5.6078558470800607e-02 -6.6914262640868860e-02  9.2473232017072082e-02
+   21  7.0113224905005336e-02  2.7597233530514690e-02 -1.7802511887564279e-01
+   22  2.5428861163362564e-02 -1.6245400458843602e-02  1.1482535093513113e-01
+   23 -7.7750413052134898e-02 -6.7709008035909360e-02  7.1495473475670382e-02
+   24 -2.6922553723502204e-02  2.0404525778535060e-01 -1.0509187319606532e-01
+   25  5.6143083191674117e-02 -7.1840045498035035e-02  6.8585168460760002e-02
+   26 -3.9581615146914148e-02 -1.4925314633281192e-01 -2.0354055075273672e-02
+   27 -6.4367318662883727e-02  1.8189807095953728e-01 -6.5475178095861092e-02
+   28  9.4278607870065576e-02 -7.7938627869362773e-02  6.3984738236822089e-02
+   29 -2.2498484464890389e-02 -1.0577249139886814e-01  1.0148939898702580e-03
+...
diff --git a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml
new file mode 100644
index 0000000000..1233db733a
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml
@@ -0,0 +1,92 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 2e-13
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair coul/long/dielectric
+  kspace pppm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style pppm/dielectric 1.0e-6
+  kspace_modify gewald 0.2
+  kspace_modify compute no
+input_file: in.dielectric
+pair_style: coul/long/dielectric 7.0
+pair_coeff: ! |
+  * *
+extract: ! |
+  cut_coul 0
+natoms: 29
+init_vdwl: 0
+init_coul: -14.708394739954706
+init_stress: ! |-
+  -4.4682500146741194e-01 -8.6047509216713802e-01 -6.4553825218803351e-01  1.0922786061031881e-01 -7.4123098855942093e-02  1.7858417444213537e-01
+init_forces: ! |2
+    1  4.0718617791585518e-02 -8.6848060265624916e-03  1.2223963574482556e-02
+    2 -1.7228891831671828e-03 -5.6139418436589497e-02 -2.6106954349556590e-02
+    3 -1.6299293500063886e-04 -1.6000702244690730e-03  6.5180280243197183e-04
+    4  3.8377792378158993e-04  6.3348003204196453e-04 -5.7533095923449212e-03
+    5 -7.6125358311800694e-03  1.2686938137510954e-02 -2.0153527368468776e-03
+    6  3.8469082962678217e-02 -6.5217854057375985e-02 -6.0006359647611696e-02
+    7 -7.7228666498734971e-03  7.3276096021923781e-03  7.0113295285282914e-02
+    8 -2.9689393609897214e-02  7.0304582267010446e-02  4.8930711596521993e-02
+    9  3.1439386330386662e-02 -9.6683916954682286e-02  2.4353513684989982e-02
+   10 -4.7620897146457382e-03  7.6119123898980099e-03 -4.7156704941444111e-03
+   11 -1.6681209782508977e-02  1.8797255312384263e-02 -1.2001959564574555e-02
+   12  5.3106685964160905e-02 -1.6172054781054886e-02  2.8869888289774749e-02
+   13 -3.3598227957416247e-03  2.1096459367165553e-03 -2.2262167045026928e-03
+   14 -2.0775058289170645e-02  8.5438630191695206e-03 -8.3516208228363430e-04
+   15  5.0159376724109236e-03 -1.7282069828867155e-03 -1.8726535698268827e-02
+   16 -1.4987370854910899e-02  5.2138066289255068e-03  3.9381960957419616e-02
+   17 -4.2162872780614584e-02  9.6684374783728350e-02 -1.2029505512080804e-01
+   18  1.3722003500117458e-02  1.0609244077520950e-01 -1.5675758800594211e-01
+   19  3.1573730584433378e-02 -1.9969747895520411e-02  9.9776252863569420e-02
+   20 -5.3229155813995434e-02 -8.0176573696013206e-02  7.7642936492535258e-02
+   21  3.6006048272019135e-02  9.1617299886146766e-02 -1.6995412990158698e-01
+   22  2.9437208813316601e-02 -1.5715339379487880e-02  1.1148654601095871e-01
+   23 -7.8603977235563102e-02 -6.2881181091032051e-02  7.0626713065279415e-02
+   24 -2.9177741668964835e-02  1.9056323322159069e-01 -7.9400826479073275e-02
+   25  5.5745163826299682e-02 -6.4691903733206671e-02  6.4895507112163825e-02
+   26 -3.4790078229010590e-02 -1.3383426931487952e-01  1.4124310062255840e-02
+   27 -4.0921803565278178e-02  2.0976460822257670e-01 -8.0511377954894908e-02
+   28  7.9094836612276023e-02 -9.1920739351317601e-02  7.0131183449478468e-02
+   29 -2.8350621313942739e-02 -1.1253496829002332e-01  6.0979130852948926e-03
+run_vdwl: 0
+run_coul: -14.71783473652635
+run_stress: ! |-
+  -4.4852030899131456e-01 -8.6065441058496228e-01 -6.4453725069726231e-01  1.0854806534578959e-01 -7.5572045511377264e-02  1.7722268039484423e-01
+run_forces: ! |2
+    1  4.0736613047264239e-02 -8.6547341993472946e-03  1.2288479044148651e-02
+    2 -1.8514036124753566e-03 -5.6185726479472987e-02 -2.6160589740846667e-02
+    3 -1.6446952419070618e-04 -1.6055882223535436e-03  6.5048219958935565e-04
+    4  4.0248203472264383e-04  6.3247350793437646e-04 -5.7657542025619998e-03
+    5 -7.5995659142657863e-03  1.2689746536036410e-02 -2.0266752696882656e-03
+    6  3.8393761232536808e-02 -6.5134688704732907e-02 -5.9880836394182894e-02
+    7 -7.6877772986243542e-03  7.2548601813971787e-03  6.9907702608312194e-02
+    8 -2.9533992536434892e-02  7.0233119570818833e-02  4.8956063510027403e-02
+    9  3.1396779561556953e-02 -9.6773338097016826e-02  2.4466214261375879e-02
+   10 -4.7690212201087429e-03  7.6052730356584624e-03 -4.7330631502984777e-03
+   11 -1.6678433826489383e-02  1.8807312151992283e-02 -1.1975743752775898e-02
+   12  5.3105413140669855e-02 -1.6147554360061076e-02  2.8915728013515128e-02
+   13 -3.3767990177223034e-03  2.0907700242810186e-03 -2.2311179530814258e-03
+   14 -2.0781183289094309e-02  8.5652808548341407e-03 -8.2493674898999748e-04
+   15  5.0465805766285697e-03 -1.7643272635958058e-03 -1.8783423404516532e-02
+   16 -1.5003807185207109e-02  5.2082898138609123e-03  3.9382246972384474e-02
+   17 -4.2185258312420378e-02  9.6842681075127418e-02 -1.2038012463575014e-01
+   18  1.2902805802065266e-02  1.0524773985780653e-01 -1.5602711794141519e-01
+   19  3.2199490062134184e-02 -1.9459545867486459e-02  9.9997355707979754e-02
+   20 -5.3015220417372673e-02 -7.9815726773032794e-02  7.6665387129688234e-02
+   21  3.6166175558857296e-02  9.1210569776501604e-02 -1.6989964928929338e-01
+   22  2.9864650987965636e-02 -1.5346336420997815e-02  1.1157901001651836e-01
+   23 -7.9174213877052146e-02 -6.2875806663683184e-02  7.0468389553018623e-02
+   24 -2.9597989772195521e-02  1.9091672222994871e-01 -7.9730945645722945e-02
+   25  5.6423745282354124e-02 -6.4609452383197569e-02  6.5504044877983475e-02
+   26 -3.5020899736745936e-02 -1.3423140162815500e-01  1.3923926318076926e-02
+   27 -4.1227240547854038e-02  2.1003029538655682e-01 -8.0241324887319457e-02
+   28  7.9405192117892806e-02 -9.2021040250254205e-02  7.0103551793884639e-02
+   29 -2.8376413316394705e-02 -1.1270986668936725e-01  5.8527210099402031e-03
+...
diff --git a/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml
new file mode 100644
index 0000000000..52fb0dd450
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml
@@ -0,0 +1,92 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 2e-13
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair coul/long/dielectric
+  kspace pppm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 16
+  kspace_style pppm/dielectric 1.0e-6
+  kspace_modify gewald 0.2
+  kspace_modify compute no
+input_file: in.dielectric
+pair_style: coul/long/dielectric 7.0
+pair_coeff: ! |
+  * *
+extract: ! |
+  cut_coul 0
+natoms: 29
+init_vdwl: 0
+init_coul: -14.7083948637962
+init_stress: ! |-
+  -4.4682508269949750e-01 -8.6047516792273226e-01 -6.4553822845944708e-01  1.0922781028842514e-01 -7.4123017150187639e-02  1.7858412765344514e-01
+init_forces: ! |2
+    1  4.0718629303545417e-02 -8.6848345072482007e-03  1.2223950255874087e-02
+    2 -1.7228790059020203e-03 -5.6139396158228994e-02 -2.6106974211598740e-02
+    3 -1.6299453906738564e-04 -1.6000675820772199e-03  6.5180434461624393e-04
+    4  3.8377477242138914e-04  6.3347869304757444e-04 -5.7533088290839026e-03
+    5 -7.6125430847795500e-03  1.2686934872739527e-02 -2.0153478530481024e-03
+    6  3.8469079778974721e-02 -6.5217837001378190e-02 -6.0006366076055834e-02
+    7 -7.7228837940251007e-03  7.3276071680954949e-03  7.0113285173821829e-02
+    8 -2.9689373387361249e-02  7.0304584111449783e-02  4.8930705184739083e-02
+    9  3.1439386239387052e-02 -9.6683921399452866e-02  2.4353520496461851e-02
+   10 -4.7620906912803074e-03  7.6119024857069402e-03 -4.7156599507792189e-03
+   11 -1.6681215502655784e-02  1.8797258567450001e-02 -1.2001962916228600e-02
+   12  5.3106686222648157e-02 -1.6172060907788301e-02  2.8869902168035012e-02
+   13 -3.3598200726315313e-03  2.1096486287416260e-03 -2.2262187405096292e-03
+   14 -2.0775061858630935e-02  8.5438679055167797e-03 -8.3516353465867246e-04
+   15  5.0159397668908118e-03 -1.7282027262685239e-03 -1.8726539463839696e-02
+   16 -1.4987375069672539e-02  5.2138193624810848e-03  3.9381960411477526e-02
+   17 -4.2162875036932647e-02  9.6684357122641090e-02 -1.2029503611875349e-01
+   18  1.3721995660096516e-02  1.0609242960150758e-01 -1.5675756704096369e-01
+   19  3.1573739741894577e-02 -1.9969735840308162e-02  9.9776249136363043e-02
+   20 -5.3229166775010925e-02 -8.0176579593933817e-02  7.7642933948796178e-02
+   21  3.6006059825720742e-02  9.1617292454743010e-02 -1.6995414461455080e-01
+   22  2.9437216651728701e-02 -1.5715329965787339e-02  1.1148655631599073e-01
+   23 -7.8603996380307795e-02 -6.2881183639271601e-02  7.0626713709282071e-02
+   24 -2.9177736919177188e-02  1.9056323899062622e-01 -7.9400803870844916e-02
+   25  5.5745168053398866e-02 -6.4691901344630195e-02  6.4895503807129745e-02
+   26 -3.4790087336250719e-02 -1.3383428087909088e-01  1.4124296970789499e-02
+   27 -4.0921791437594210e-02  2.0976461385522538e-01 -8.0511378552231033e-02
+   28  7.9094841692925605e-02 -9.1920737966984523e-02  7.0131188951262580e-02
+   29 -2.8350626818352681e-02 -1.1253496430752330e-01  6.0979008985069527e-03
+run_vdwl: 0
+run_coul: -14.717834907673769
+run_stress: ! |-
+  -4.4852039779927888e-01 -8.6065450321623260e-01 -6.4453713992355122e-01  1.0854804314076144e-01 -7.5571991730931154e-02  1.7722268826576132e-01
+run_forces: ! |2
+    1  4.0736628521230313e-02 -8.6547654533287149e-03  1.2288478820629799e-02
+    2 -1.8513991613052123e-03 -5.6185711375212923e-02 -2.6160612540236296e-02
+    3 -1.6447080669822618e-04 -1.6055851102309289e-03  6.5048400867261796e-04
+    4  4.0247975645484936e-04  6.3247288372521011e-04 -5.7657529806321110e-03
+    5 -7.5995742388226817e-03  1.2689743298797459e-02 -2.0266718929023856e-03
+    6  3.8393754662575760e-02 -6.5134683094689644e-02 -5.9880842512765250e-02
+    7 -7.6877886918894373e-03  7.2548677252569976e-03  6.9907685958524798e-02
+    8 -2.9533970702740747e-02  7.0233113588337642e-02  4.8956067847706120e-02
+    9  3.1396771688960518e-02 -9.6773345190941329e-02  2.4466213256827803e-02
+   10 -4.7690225276792349e-03  7.6052630149667519e-03 -4.7330532074229695e-03
+   11 -1.6678439647715954e-02  1.8807315842874456e-02 -1.1975746418129350e-02
+   12  5.3105417458152039e-02 -1.6147559896694735e-02  2.8915738640526080e-02
+   13 -3.3767965827751932e-03  2.0907733290088893e-03 -2.2311194293080337e-03
+   14 -2.0781188434689027e-02  8.5652842919134182e-03 -8.2493642991144332e-04
+   15  5.0465820851922846e-03 -1.7643242576956381e-03 -1.8783427500018771e-02
+   16 -1.5003817197243835e-02  5.2083078180583369e-03  3.9382238153523007e-02
+   17 -4.2185255608004735e-02  9.6842671020534940e-02 -1.2038011138082241e-01
+   18  1.2902796770694119e-02  1.0524772571815993e-01 -1.5602710279661905e-01
+   19  3.2199503093889435e-02 -1.9459534599638836e-02  9.9997352817517440e-02
+   20 -5.3015228248040398e-02 -7.9815730400043194e-02  7.6665376831517168e-02
+   21  3.6166184625483544e-02  9.1210563934803493e-02 -1.6989966047628491e-01
+   22  2.9864665426751754e-02 -1.5346328185442293e-02  1.1157902108122958e-01
+   23 -7.9174238360585653e-02 -6.2875810492694015e-02  7.0468389100587031e-02
+   24 -2.9597987505448745e-02  1.9091673407267659e-01 -7.9730917009396746e-02
+   25  5.6423750496706851e-02 -6.4609446175403873e-02  6.5504048625286360e-02
+   26 -3.5020905937028085e-02 -1.3423141168457395e-01  1.3923918284055540e-02
+   27 -4.1227230645270299e-02  2.1003030163502062e-01 -8.0241325665874122e-02
+   28  7.9405197583642145e-02 -9.2021039102542751e-02  7.0103557758053658e-02
+   29 -2.8376417873796106e-02 -1.1270986315500200e-01  5.8527090556668611e-03
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml
new file mode 100644
index 0000000000..55ac82e21d
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml
@@ -0,0 +1,94 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 2e-13
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair lj/cut/coul/cut/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.dielectric
+pair_style: lj/cut/coul/cut/dielectric 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 2
+natoms: 29
+init_vdwl: 749.2372261744107
+init_coul: -2.2172971529979915
+init_stress: ! |2-
+   2.1789192047888469e+03  2.1981451110187290e+03  4.6643993475530497e+03 -7.5957971667789900e+02  2.4613875798211151e+01  6.6657375281113514e+02
+init_forces: ! |2
+    1 -2.3294420995765872e+01  2.6994465150249829e+02  3.3273569913923376e+02
+    2  1.5829093411789319e+02  1.3021228374705882e+02 -1.8632945386356391e+02
+    3 -1.3528930717680649e+02 -3.8704463376732781e+02 -1.4568925612931545e+02
+    4 -7.8702130499372025e+00  2.1352282956040529e+00 -5.6008212380423972e+00
+    5 -2.5246099829977968e+00 -4.0398861854152157e+00  1.2151347148105136e+01
+    6 -8.3187159492168303e+02  9.6387646547301028e+02  1.1508584380475938e+03
+    7  5.8197696930560916e+01 -3.3607709058635970e+02 -1.7178948459687756e+03
+    8  1.4448420837926491e+02 -1.0920203343172346e+02  3.9994818672657021e+02
+    9  7.9188734867030234e+01  8.5174357785743453e+01  3.5035047470796894e+02
+   10  5.3118364541024414e+02 -6.1040251502641911e+02 -1.8356226038445442e+02
+   11 -2.3702102237609441e+00 -5.8881381286755046e+00 -9.6684629648574223e+00
+   12  1.7584727701368713e+01  1.0619811335621414e+01 -7.9033414578991836e+00
+   13  8.0919919905611462e+00 -3.2100099724374105e+00 -1.4911554671749166e-01
+   14 -3.4066383520829762e+00  6.9414041196824527e-01 -8.7509858912485736e+00
+   15 -2.0070909472290605e-01  8.4817754715280760e+00  2.9963654510440163e+00
+   16  4.6324502643372762e+02 -3.3088369250762952e+02 -1.1892543434700769e+03
+   17 -4.5338399021972424e+02  3.1564818799492878e+02  1.2057072634902349e+03
+   18  3.3072958725370257e-03  8.2686831829560201e-02 -1.4141521125196704e-01
+   19  2.8459875391372545e-02 -2.9094338388449888e-02  1.0007958562857909e-01
+   20 -6.1026908971505089e-02 -5.6297427422897783e-02  7.4437575547572160e-02
+   21 -7.1522837931185663e+01 -8.1589893899844739e+01  2.2571304904039144e+02
+   22 -1.0806236681683178e+02 -2.6175168695454843e+01 -1.6946188687048647e+02
+   23  1.7956661108786219e+02  1.0775461836960672e+02 -5.6231347196777250e+01
+   24  3.6549340495486632e+01 -2.1164434470324997e+02  1.1214205240399124e+02
+   25 -1.4845269285608160e+02  2.3853075761507686e+01 -1.2478778352905718e+02
+   26  1.1187525664619609e+02  1.8776504782676210e+02  1.2642307891010475e+01
+   27  5.1760890406149173e+01 -2.2686143761501393e+02  9.0772192790296970e+01
+   28 -1.8032886976019998e+02  7.7442061025399042e+01 -1.2199865251972031e+02
+   29  1.2858865665314352e+02  1.4941984445229608e+02  3.1232078244627552e+01
+run_vdwl: 719.4458960925226
+run_coul: -2.2156577501695
+run_stress: ! |2-
+   2.1325579099546162e+03  2.1540265268193689e+03  4.3966693260214452e+03 -7.3874465321305490e+02  4.1609142199223399e+01  6.2793323789270698e+02
+run_forces: ! |2
+    1 -2.0260531951381804e+01  2.6686052784433116e+02  3.2359555220480814e+02
+    2  1.5299170089009351e+02  1.2592759290794491e+02 -1.7964598235350664e+02
+    3 -1.3353652546725917e+02 -3.7923887988981301e+02 -1.4291784973471849e+02
+    4 -7.8366134415663895e+00  2.1278676750112937e+00 -5.5898964494329730e+00
+    5 -2.5083849916365812e+00 -4.0127357703699351e+00  1.2102205857291970e+01
+    6 -8.0678115807471670e+02  9.2159344278035815e+02  1.0270338070726250e+03
+    7  5.5774821870815444e+01 -3.1116354948428966e+02 -1.5746388509468688e+03
+    8  1.3450247100776051e+02 -1.0057564707130840e+02  3.8856072474290994e+02
+    9  7.6778366141014004e+01  8.2402096081899671e+01  3.3947310197303244e+02
+   10  5.2127425712041918e+02 -5.9919256607504383e+02 -1.8126358126168137e+02
+   11 -2.3745570686925803e+00 -5.8420113500500408e+00 -9.6144372705267589e+00
+   12  1.7561596535878479e+01  1.0613629923614488e+01 -8.0380519651317766e+00
+   13  8.0463786776931787e+00 -3.1758448811635676e+00 -1.4639227171188526e-01
+   14 -3.3631175465035383e+00  6.7273297497123064e-01 -8.6347855486297149e+00
+   15 -2.1870412271670844e-01  8.4996404149031815e+00  3.0200752209232498e+00
+   16  4.3474681501166117e+02 -3.1171887585935428e+02 -1.1134782385353265e+03
+   17 -4.2474141573792792e+02  2.9626134493330642e+02  1.1301272573095521e+03
+   18  2.3957681115096144e-03  8.2179971666255180e-02 -1.4027401818299437e-01
+   19  2.9063031074173674e-02 -2.8836609606349092e-02  1.0020420544989680e-01
+   20 -6.0775047707873134e-02 -5.6004629690699984e-02  7.3371184808290135e-02
+   21 -7.0448596189866336e+01 -7.9725267757565916e+01  2.2153177496901853e+02
+   22 -1.0636274410178511e+02 -2.5930893397513000e+01 -1.6634176391811641e+02
+   23  1.7679267525790843e+02  1.0564576591596762e+02 -5.5170103621208746e+01
+   24  3.8163479194199411e+01 -2.1006049447420966e+02  1.1256741714722961e+02
+   25 -1.4912825256676118e+02  2.3708553201270167e+01 -1.2542464198802914e+02
+   26  1.1093663251134454e+02  1.8632577272877964e+02  1.2853758609408283e+01
+   27  5.0752788066787673e+01 -2.2277623008397347e+02  8.8532781226689181e+01
+   28 -1.7686116000861398e+02  7.5939433036194600e+01 -1.1943685874340260e+02
+   29  1.2612909523237487e+02  1.4683725694373280e+02  3.0909676902728020e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml
new file mode 100644
index 0000000000..f22955f0fb
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml
@@ -0,0 +1,94 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 5e-14
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair lj/cut/coul/debye/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.dielectric
+pair_style: lj/cut/coul/debye/dielectric 1.4 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 2
+natoms: 29
+init_vdwl: 749.2372261744107
+init_coul: -0.453841549211297
+init_stress: ! |2-
+   2.1790428027393882e+03  2.1985671135552925e+03  4.6649942248548887e+03 -7.5966836897522398e+02  2.4669597896455837e+01  6.6656388121858902e+02
+init_forces: ! |2
+    1 -2.3307229383266996e+01  2.6995776712265945e+02  3.3270161124718533e+02
+    2  1.5826349417165275e+02  1.3023112365488237e+02 -1.8627245039605054e+02
+    3 -1.3528920299182568e+02 -3.8704416579257901e+02 -1.4569003546603216e+02
+    4 -7.8705167734825743e+00  2.1360802287231948e+00 -5.5950662047806370e+00
+    5 -2.5184199182855949e+00 -4.0470424000266414e+00  1.2152507070255092e+01
+    6 -8.3188786389030179e+02  9.6391346618050454e+02  1.1508688957029192e+03
+    7  5.8200148523680333e+01 -3.3607938488629367e+02 -1.7179240970492883e+03
+    8  1.4450698429825641e+02 -1.0924757120516352e+02  3.9994374941876833e+02
+    9  7.9160005637673436e+01  8.5239895625877139e+01  3.5029842997040635e+02
+   10  5.3118609348470829e+02 -6.1040512321217750e+02 -1.8355942011460579e+02
+   11 -2.3569977435584697e+00 -5.9034417556285979e+00 -9.6617506857129154e+00
+   12  1.7536760274894299e+01  1.0631770975177549e+01 -7.9244108105262008e+00
+   13  8.0955062655249499e+00 -3.2075936227945925e+00 -1.4968728644508020e-01
+   14 -3.3898246634555722e+00  6.8826494283852357e-01 -8.7473430931886238e+00
+   15 -2.0401444076167513e-01  8.4808618305012260e+00  3.0091548053886652e+00
+   16  4.6325009608594650e+02 -3.3087110571702283e+02 -1.1892587958422396e+03
+   17 -4.5333769606790270e+02  3.1555453542829514e+02  1.2057891726204259e+03
+   18 -1.3113356669009686e-02  5.3131278982315577e-03 -9.5860868041130490e-02
+   19  4.3525005616197279e-02  1.9995225193793889e-02  7.7722754774731020e-02
+   20 -5.2117000417509170e-02 -6.0620666412504624e-02  5.6105318261131423e-02
+   21 -7.1530401630796788e+01 -8.1569781069296994e+01  2.2576552612751630e+02
+   22 -1.0805303505596230e+02 -2.6191731778096035e+01 -1.6949164436057049e+02
+   23  1.7957302207638850e+02  1.0777356501993265e+02 -5.6262495822096504e+01
+   24  3.6564206294440261e+01 -2.1169726480030889e+02  1.1211485024785971e+02
+   25 -1.4845227161458564e+02  2.3877504212907702e+01 -1.2479697980238090e+02
+   26  1.1187424329195983e+02  1.8780793785667282e+02  1.2656889827926859e+01
+   27  5.1790732915559545e+01 -2.2692432382662844e+02  9.0802827722164437e+01
+   28 -1.8034484450981202e+02  7.7484602679937353e+01 -1.2201795083491248e+02
+   29  1.2856273071478316e+02  1.4944646662042760e+02  3.1210545803020260e+01
+run_vdwl: 719.4454512689834
+run_coul: -0.4523971147852765
+run_stress: ! |2-
+   2.1326803818980484e+03  2.1544485300669253e+03  4.3972606339552049e+03 -7.3883316594752330e+02  4.1663294159898385e+01  6.2792364063903528e+02
+run_forces: ! |2
+    1 -2.0274215780044702e+01  2.6687309856417193e+02  3.2356233345725599e+02
+    2  1.5296509276086505e+02  1.2594701888239310e+02 -1.7958977746082724e+02
+    3 -1.3353643631635461e+02 -3.7923844065251450e+02 -1.4291860232396255e+02
+    4 -7.8368980095852887e+00  2.1286998947899232e+00 -5.5841216601346666e+00
+    5 -2.5021799738629249e+00 -4.0199000851740667e+00  1.2103336843159427e+01
+    6 -8.0679620992595130e+02  9.2162924992589387e+02  1.0270430648975223e+03
+    7  5.5777145289063959e+01 -3.1116547648946187e+02 -1.5746658117291361e+03
+    8  1.3452311370572608e+02 -1.0062025667445143e+02  3.8855428217701109e+02
+    9  7.6749746718599766e+01  8.2468560441180159e+01  3.3942206100249615e+02
+   10  5.2127731447063024e+02 -5.9919582177169434e+02 -1.8126092419658204e+02
+   11 -2.3613071952349625e+00 -5.8573604096643876e+00 -9.6076657998819410e+00
+   12  1.7513584089234932e+01  1.0625571456230373e+01 -8.0592569119631481e+00
+   13  8.0499029240931925e+00 -3.1734415316583364e+00 -1.4691186863171010e-01
+   14 -3.3461929782909210e+00  6.6684808204226864e-01 -8.6311436240637889e+00
+   15 -2.2200687594516827e-01  8.4987958613697607e+00  3.0329455695241143e+00
+   16  4.3475136279816758e+02 -3.1170569899728292e+02 -1.1134813344481831e+03
+   17 -4.2469445455853690e+02  2.9616683900897692e+02  1.1302079682990006e+03
+   18 -1.3816225483336542e-02  4.6132773686957092e-03 -9.5323836801513587e-02
+   19  4.3937450380342337e-02  2.0362298061827096e-02  7.7872174056515225e-02
+   20 -5.1827021353879843e-02 -6.0260400878327083e-02  5.5430288956599773e-02
+   21 -7.0456019835851336e+01 -7.9704677128320341e+01  2.2158319696585517e+02
+   22 -1.0635312013028287e+02 -2.5947608124953252e+01 -1.6637083302377721e+02
+   23  1.7679870234611414e+02  1.0566436183455650e+02 -5.5200949924275783e+01
+   24  3.8178905565980521e+01 -2.1011241275925656e+02  1.1254022939712873e+02
+   25 -1.4912778589827099e+02  2.3732897098033703e+01 -1.2543383922594604e+02
+   26  1.1093504056810859e+02  1.8636769189170676e+02  1.2868349520615510e+01
+   27  5.0781894030947456e+01 -2.2283867869321264e+02  8.8562633418380500e+01
+   28 -1.7687618782159447e+02  7.5981595077790985e+01 -1.1945539475239681e+02
+   29  1.2610291582873170e+02  1.4686383012395589e+02  3.0888186775600918e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml
new file mode 100644
index 0000000000..fa28fd5552
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml
@@ -0,0 +1,99 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 7.5e-14
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair lj/cut/coul/long/dielectric
+  kspace pppm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style pppm/dielectric 1.0e-6
+  kspace_modify gewald 0.2
+  kspace_modify compute no
+input_file: in.dielectric
+pair_style: lj/cut/coul/long/dielectric 7.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 749.2383389865666
+init_coul: -14.708394739954706
+init_stress: ! |2-
+   2.1789400433718447e+03  2.1980397146355758e+03  4.6647550140640560e+03 -7.5945564545716536e+02  2.4676533122150420e+01  6.6669814022299647e+02
+init_forces: ! |2
+    1 -2.3292588777246699e+01  2.6993731751639575e+02  3.3274039468449547e+02
+    2  1.5828382345778670e+02  1.3019394915153933e+02 -1.8632293060130323e+02
+    3 -1.3528920043365289e+02 -3.8704473357812083e+02 -1.4568913245829896e+02
+    4 -7.8707258926496371e+00  2.1356853425672426e+00 -5.6012065281215877e+00
+    5 -2.5252882625587918e+00 -4.0394641299237755e+00  1.2150688705246949e+01
+    6 -8.3186819214950128e+02  9.6387643956118279e+02  1.1508501455609867e+03
+    7  5.8195693198998470e+01 -3.3608280861184761e+02 -1.7178924873647909e+03
+    8  1.4448423706932473e+02 -1.0920445594263727e+02  3.9995487356489110e+02
+    9  7.9188384669439429e+01  8.5176325867131766e+01  3.5034611049825986e+02
+   10  5.3118399010135454e+02 -6.1040229655343046e+02 -1.8356344259681435e+02
+   11 -2.3696975283542692e+00 -5.8889777298152950e+00 -9.6710851142335130e+00
+   12  1.7580386617310278e+01  1.0617043932432946e+01 -7.8966628005662063e+00
+   13  8.0952875004741713e+00 -3.2076956388794771e+00 -1.5119427465839053e-01
+   14 -3.4060413039933826e+00  6.9491068735290962e-01 -8.7515604769903650e+00
+   15 -1.9952806290214026e-01  8.4828943055508343e+00  2.9944309448884558e+00
+   16  4.6324832731597348e+02 -3.3087210296838902e+02 -1.1892636352561592e+03
+   17 -4.5338538347902175e+02  3.1563966405246697e+02  1.2057220465214600e+03
+   18 -5.2181646965579580e-03  7.2889108135111375e-02 -1.2575414103528226e-01
+   19  3.1885449830491651e-02 -2.0200369715920357e-02  1.0151604330717051e-01
+   20 -5.4227564612496372e-02 -8.1200892813159078e-02  7.7999549632297133e-02
+   21 -7.1530066940430387e+01 -8.1524297267480222e+01  2.2572576371085461e+02
+   22 -1.0805897042584476e+02 -2.6209514775693375e+01 -1.6946764196296860e+02
+   23  1.7956604021794868e+02  1.0775814198609325e+02 -5.6235188692037731e+01
+   24  3.6562250499395432e+01 -2.1162539164274028e+02  1.1210369259577286e+02
+   25 -1.4845921552132396e+02  2.3842437462573887e+01 -1.2479151143350711e+02
+   26  1.1187655655909522e+02  1.8776400665741829e+02  1.2664270889986156e+01
+   27  5.1769276885815401e+01 -2.2684533981674861e+02  9.0768849190625190e+01
+   28 -1.8033407202947618e+02  7.7442136418510415e+01 -1.2199948575756908e+02
+   29  1.2858227699351801e+02  1.4941463786888403e+02  3.1222136998646921e+01
+run_vdwl: 719.4470396574956
+run_coul: -14.67912401921343
+run_stress: ! |2-
+   2.1325789705936336e+03  2.1539215471342850e+03  4.3970250900481115e+03 -7.3862011690601435e+02  4.1671588676557725e+01  6.2805766457360482e+02
+run_forces: ! |2
+    1 -2.0258938197728771e+01  2.6685302382619051e+02  3.2360054172956171e+02
+    2  1.5298485030216648e+02  1.2590948224095322e+02 -1.7963975334499048e+02
+    3 -1.3353643323176092e+02 -3.7923901926316040e+02 -1.4291774890960681e+02
+    4 -7.8371262051092128e+00  2.1283292383076589e+00 -5.5902729529350488e+00
+    5 -2.5090642501108640e+00 -4.0123086247817454e+00  1.2101553457185680e+01
+    6 -8.0677766523563184e+02  9.2159348263532399e+02  1.0270260513196306e+03
+    7  5.5772827534120694e+01 -3.1116938788593848e+02 -1.5746369448315863e+03
+    8  1.3450232209337696e+02 -1.0057806662816827e+02  3.8856713733767839e+02
+    9  7.6778060863082956e+01  8.2404145440177558e+01  3.3946895185311439e+02
+   10  5.2127459557471423e+02 -5.9919234052314641e+02 -1.8126477427140244e+02
+   11 -2.3740416984708759e+00 -5.8428481893634903e+00 -9.6170505448708301e+00
+   12  1.7557252327885823e+01  1.0610854380199145e+01 -8.0313977859781200e+00
+   13  8.0496743297627571e+00 -3.1735284757334794e+00 -1.4846450961086299e-01
+   14 -3.3625160304324582e+00  6.7350505846971664e-01 -8.6353531133002015e+00
+   15 -2.1752112674649707e-01  8.5007654254896448e+00  3.0181471530447892e+00
+   16  4.3474993894718540e+02 -3.1170709645537937e+02 -1.1134870101938732e+03
+   17 -4.2474261479457329e+02  2.9625260630103446e+02  1.1301415222394667e+03
+   18 -6.1427631298689514e-03  7.2309926105250472e-02 -1.2469330083238638e-01
+   19  3.2490701194955465e-02 -1.9907023820765504e-02  1.0164789643354502e-01
+   20 -5.3969093574384938e-02 -8.0876889094963364e-02  7.6947836617562965e-02
+   21 -7.0456070354596733e+01 -7.9659576371915861e+01  2.2154428937656849e+02
+   22 -1.0635918930545733e+02 -2.5965331729225522e+01 -1.6634729564809081e+02
+   23  1.7679221913081423e+02  1.0564927745975157e+02 -5.5173971454399108e+01
+   24  3.8176328121684520e+01 -2.1004160710920615e+02  1.1252900702448888e+02
+   25 -1.4913476641059617e+02  2.3697881643181784e+01 -1.2542833688951691e+02
+   26  1.1093797786206611e+02  1.8632482151937535e+02  1.2875773953575896e+01
+   27  5.0760936952120659e+01 -2.2276035690232783e+02  8.8529337501815661e+01
+   28 -1.7686630128191297e+02  7.5939482546377860e+01 -1.1943762330584524e+02
+   29  1.2612288523965614e+02  1.4683228443032482e+02  3.0899782377657353e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml
new file mode 100644
index 0000000000..6b55c8783b
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml
@@ -0,0 +1,100 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 7.5e-14
+skip_tests: gpu single
+prerequisites: ! |
+  atom dielectric
+  pair lj/cut/coul/msm/dielectric
+  kspace msm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style msm/dielectric 1.0e-4
+  kspace_modify compute no
+  kspace_modify cutoff/adjust no
+  kspace_modify pressure/scalar no # required for OPENMP with msm
+input_file: in.dielectric
+pair_style: lj/cut/coul/msm/dielectric 12.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 749.2346094132243
+init_coul: -14.706914690233697
+init_stress: ! |2-
+   2.1789604565899708e+03  2.1980919499627157e+03  4.6646477918383953e+03 -7.5946835675893374e+02  2.4645973885972793e+01  6.6671172171793467e+02
+init_forces: ! |2
+    1 -2.3293036641030355e+01  2.6994009662099148e+02  3.3273967774089687e+02
+    2  1.5828456542677557e+02  1.3019548569092080e+02 -1.8632394391624678e+02
+    3 -1.3528921535432082e+02 -3.8704476642707192e+02 -1.4568910938104852e+02
+    4 -7.8705035139322028e+00  2.1357641362367263e+00 -5.6014092669594930e+00
+    5 -2.5250472889025550e+00 -4.0393516627803647e+00  1.2150486457500186e+01
+    6 -8.3187230098523503e+02  9.6388086605030389e+02  1.1508506584731485e+03
+    7  5.8196884510589427e+01 -3.3608073012979708e+02 -1.7178868201443331e+03
+    8  1.4448389596053133e+02 -1.0920570166733745e+02  3.9995621847796008e+02
+    9  7.9188699241062736e+01  8.5177111012279312e+01  3.5034562649693140e+02
+   10  5.3118399250392281e+02 -6.1040215396812312e+02 -1.8356362466879733e+02
+   11 -2.3697058764639078e+00 -5.8877169062134147e+00 -9.6702571849839636e+00
+   12  1.7582506509067979e+01  1.0618105511460486e+01 -7.8977947656224758e+00
+   13  8.0956796305938372e+00 -3.2082645570642891e+00 -1.5236046523765348e-01
+   14 -3.4058927035701734e+00  6.9467407739447773e-01 -8.7527965850433880e+00
+   15 -2.0005600809383203e-01  8.4825472107151985e+00  2.9946212467959565e+00
+   16  4.6324840415926536e+02 -3.3088147583766482e+02 -1.1892638227685079e+03
+   17 -4.5338585460625217e+02  3.1564547162221999e+02  1.2057149629960950e+03
+   18 -4.8129988012991900e-03  7.3419971596388647e-02 -1.2607053859343545e-01
+   19  3.2422316673388490e-02 -2.4550051342793772e-02  1.1015337299168851e-01
+   20 -5.5411270510277409e-02 -8.0425460050698783e-02  8.2992024270809886e-02
+   21 -7.1531046389848413e+01 -8.1526491432387999e+01  2.2572505902685663e+02
+   22 -1.0805834012776086e+02 -2.6208165313075508e+01 -1.6946707766785840e+02
+   23  1.7957061917272105e+02  1.0775550973856708e+02 -5.6237134917050376e+01
+   24  3.6561493769188367e+01 -2.1162957183894034e+02  1.1208727707239673e+02
+   25 -1.4845889430693984e+02  2.3845217449962778e+01 -1.2479232890089845e+02
+   26  1.1187456904656550e+02  1.8777035612647003e+02  1.2671235027942247e+01
+   27  5.1766360532432749e+01 -2.2685224279375160e+02  9.0770717133395550e+01
+   28 -1.8033164344153488e+02  7.7445219361580357e+01 -1.2200009551333871e+02
+   29  1.2858166873380662e+02  1.4941176346490306e+02  3.1224961137337743e+01
+run_vdwl: 719.4432950773695
+run_coul: -14.677691617615784
+run_stress: ! |2-
+   2.1325991142348348e+03  2.1539735638063876e+03  4.3969179363860712e+03 -7.3863283556009901e+02  4.1641056200069123e+01  6.2807144554279864e+02
+run_forces: ! |2
+    1 -2.0259372193237134e+01  2.6685579767770241e+02  3.2359978985813552e+02
+    2  1.5298556885115576e+02  1.2591099934752508e+02 -1.7964073866086045e+02
+    3 -1.3353644240364554e+02 -3.7923903213676681e+02 -1.4291771687204826e+02
+    4 -7.8369034937850675e+00  2.1284078596321256e+00 -5.5904763233470813e+00
+    5 -2.5088230191025844e+00 -4.0121964594782575e+00  1.2101351741297592e+01
+    6 -8.0678164265946748e+02  9.2159782927102071e+02  1.0270267702007970e+03
+    7  5.5774033151878001e+01 -3.1116735778243350e+02 -1.5746314175305761e+03
+    8  1.3450184115208577e+02 -1.0057921475070130e+02  3.8856838036119638e+02
+    9  7.6778382498110702e+01  8.2404936007622837e+01  3.3946848612116048e+02
+   10  5.2127460705817282e+02 -5.9919220252394086e+02 -1.8126495804928632e+02
+   11 -2.3740506081122841e+00 -5.8415880007895886e+00 -9.6162248866147202e+00
+   12  1.7559371666403866e+01  1.0611915175342791e+01 -8.0325280446635485e+00
+   13  8.0500651521486510e+00 -3.1740967624734027e+00 -1.4963050767915292e-01
+   14 -3.3623679931319934e+00  6.7326917821660281e-01 -8.6365868360310145e+00
+   15 -2.1804972935988984e-01  8.5004171158236801e+00  3.0183377604151946e+00
+   16  4.3475002943140947e+02 -3.1171650065247678e+02 -1.1134872286050906e+03
+   17 -4.2474310192976344e+02  2.9625845892216392e+02  1.1301344641955479e+03
+   18 -5.7403500992621497e-03  7.2867299983148642e-02 -1.2500475633838962e-01
+   19  3.3031570306363021e-02 -2.4267485367431035e-02  1.1030106495096756e-01
+   20 -5.5154232028042781e-02 -8.0110718379824988e-02  8.1947950864130883e-02
+   21 -7.0456973976990469e+01 -7.9661744076563252e+01  2.2154359498828552e+02
+   22 -1.0635857296524016e+02 -2.5963969377719572e+01 -1.6634675906299137e+02
+   23  1.7679671283800002e+02  1.0564661923217321e+02 -5.5175893435233853e+01
+   24  3.8175685911570667e+01 -2.1004568778654189e+02  1.1251257630301822e+02
+   25 -1.4913447507852914e+02  2.3700681261903114e+01 -1.2542917171119228e+02
+   26  1.1093591179069897e+02  1.8633104988954790e+02  1.2882757054833309e+01
+   27  5.0758010048025099e+01 -2.2276726957704437e+02  8.8531205095649199e+01
+   28 -1.7686386906616417e+02  7.5942572494714980e+01 -1.1943823631291974e+02
+   29  1.2612228857869039e+02  1.4682941735730432e+02  3.0902608898722431e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml
new file mode 100644
index 0000000000..043097bc32
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml
@@ -0,0 +1,99 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 7.5e-14
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair lj/cut/coul/long/dielectric
+  kspace pppm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 16
+  kspace_style pppm/dielectric 1.0e-6
+  kspace_modify gewald 0.2
+  kspace_modify compute no
+input_file: in.dielectric
+pair_style: lj/cut/coul/long/dielectric 7.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 749.2383389865666
+init_coul: -14.7083948637962
+init_stress: ! |2-
+   2.1789400432906150e+03  2.1980397145598195e+03  4.6647550140877756e+03 -7.5945564550748588e+02  2.4676533203856106e+01  6.6669814017620774e+02
+init_forces: ! |2
+    1 -2.3292588765734763e+01  2.6993731748791504e+02  3.3274039467117694e+02
+    2  1.5828382346796397e+02  1.3019394917381771e+02 -1.8632293062116526e+02
+    3 -1.3528920043525699e+02 -3.8704473357547846e+02 -1.4568913245675679e+02
+    4 -7.8707258958009954e+00  2.1356853412282484e+00 -5.6012065273583236e+00
+    5 -2.5252882698123909e+00 -4.0394641331885479e+00  1.2150688710130748e+01
+    6 -8.3186819215268474e+02  9.6387643957823877e+02  1.1508501455545584e+03
+    7  5.8195693181854310e+01 -3.3608280861428182e+02 -1.7178924873749020e+03
+    8  1.4448423708954735e+02 -1.0920445594079295e+02  3.9995487355847928e+02
+    9  7.9188384669348409e+01  8.5176325862687023e+01  3.5034611050507141e+02
+   10  5.3118399010037786e+02 -6.1040229656333452e+02 -1.8356344258627107e+02
+   11 -2.3696975340744162e+00 -5.8889777265602286e+00 -9.6710851175851662e+00
+   12  1.7580386617568756e+01  1.0617043926306215e+01 -7.8966627866879486e+00
+   13  8.0952875031972766e+00 -3.2076956361874518e+00 -1.5119427669439750e-01
+   14 -3.4060413075628424e+00  6.9491069223925683e-01 -8.7515604784427357e+00
+   15 -1.9952806080766042e-01  8.4828943098074543e+00  2.9944309411228849e+00
+   16  4.6324832731175889e+02 -3.3087210295565546e+02 -1.1892636352567051e+03
+   17 -4.5338538348127810e+02  3.1563966403480572e+02  1.2057220465404623e+03
+   18 -5.2181725365788969e-03  7.2889096961409425e-02 -1.2575412007030390e-01
+   19  3.1885458987952850e-02 -2.0200357660708088e-02  1.0151603957996415e-01
+   20 -5.4227575573511856e-02 -8.1200898711079758e-02  7.7999547088557969e-02
+   21 -7.1530066928876678e+01 -8.1524297274911603e+01  2.2572576369614163e+02
+   22 -1.0805897041800637e+02 -2.6209514766279671e+01 -1.6946764195266354e+02
+   23  1.7956604019880396e+02  1.0775814198354502e+02 -5.6235188691393731e+01
+   24  3.6562250504145240e+01 -2.1162539163697124e+02  1.1210369261838107e+02
+   25 -1.4845921551709685e+02  2.3842437464962465e+01 -1.2479151143681214e+02
+   26  1.1187655654998798e+02  1.8776400664585410e+02  1.2664270876894689e+01
+   27  5.1769276897943115e+01 -2.2684533981111593e+02  9.0768849190027851e+01
+   28 -1.8033407202439554e+02  7.7442136419894737e+01 -1.2199948575206730e+02
+   29  1.2858227698801358e+02  1.4941463787286654e+02  3.1222136986460132e+01
+run_vdwl: 719.4470396574953
+run_coul: -14.679124253243254
+run_stress: ! |2-
+   2.1325789704593126e+03  2.1539215469678197e+03  4.3970250900325655e+03 -7.3862011690475742e+02  4.1671588718551654e+01  6.2805766449371913e+02
+run_forces: ! |2
+    1 -2.0258938181153660e+01  2.6685302378855795e+02  3.2360054172735954e+02
+    2  1.5298485031190913e+02  1.2590948226081667e+02 -1.7963975335757499e+02
+    3 -1.3353643323287460e+02 -3.7923901926033227e+02 -1.4291774890822694e+02
+    4 -7.8371262083074544e+00  2.1283292379226557e+00 -5.5902729514655007e+00
+    5 -2.5090642557205660e+00 -4.0123086278690421e+00  1.2101553460860075e+01
+    6 -8.0677766523947253e+02  9.2159348264823223e+02  1.0270260513102028e+03
+    7  5.5772827534043152e+01 -3.1116938788216396e+02 -1.5746369448431726e+03
+    8  1.3450232211517186e+02 -1.0057806663099079e+02  3.8856713734444173e+02
+    9  7.6778060855709768e+01  8.2404145437825520e+01  3.3946895186015166e+02
+   10  5.2127459557538145e+02 -5.9919234053461764e+02 -1.8126477426317228e+02
+   11 -2.3740417043436124e+00 -5.8428481849852707e+00 -9.6170505494386997e+00
+   12  1.7557252325475982e+01  1.0610854376978708e+01 -8.0313977779400414e+00
+   13  8.0496743340217787e+00 -3.1735284732734690e+00 -1.4846451288291188e-01
+   14 -3.3625160323768650e+00  6.7350506241206365e-01 -8.6353531159274475e+00
+   15 -2.1752112634679505e-01  8.5007654295399746e+00  3.0181471491148644e+00
+   16  4.3474993892613918e+02 -3.1170709642929285e+02 -1.1134870101998849e+03
+   17 -4.2474261478600022e+02  2.9625260628935746e+02  1.1301415222570972e+03
+   18 -6.1427733453667211e-03  7.2309912305671076e-02 -1.2469328586456262e-01
+   19  3.2490708287754820e-02 -1.9907013549971677e-02  1.0164789826365245e-01
+   20 -5.3969100158168110e-02 -8.0876892345253762e-02  7.6947829003897669e-02
+   21 -7.0456070347078210e+01 -7.9659576377389470e+01  2.2154428936791317e+02
+   22 -1.0635918929421609e+02 -2.5965331718874261e+01 -1.6634729563560069e+02
+   23  1.7679221910769232e+02  1.0564927745679336e+02 -5.5173971453804469e+01
+   24  3.8176328119144245e+01 -2.1004160711351972e+02  1.1252900703487416e+02
+   25 -1.4913476640669779e+02  2.3697881646697873e+01 -1.2542833689482558e+02
+   26  1.1093797785641119e+02  1.8632482150987437e+02  1.2875773942408888e+01
+   27  5.0760936957614206e+01 -2.2276035690123251e+02  8.8529337503971931e+01
+   28 -1.7686630127361011e+02  7.5939482549756050e+01 -1.1943762330290049e+02
+   29  1.2612288523470006e+02  1.4683228443336608e+02  3.0899782367019007e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml
new file mode 100644
index 0000000000..bd212f4cb1
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml
@@ -0,0 +1,102 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 2.5e-09
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair lj/long/coul/long/dielectric
+  kspace pppm/disp/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  pair_modify table/disp 0
+  kspace_style pppm/disp/dielectric 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify force/disp/real  0.001
+  kspace_modify force/disp/kspace 0.005
+  kspace_modify compute no
+input_file: in.dielectric
+pair_style: lj/long/coul/long/dielectric long long 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 749.2372263849394
+init_coul: -12.764472354523122
+init_stress: ! |2-
+   2.1789896124191409e+03  2.1981506635268597e+03  4.6647256305144138e+03 -7.5948722849527928e+02  2.4637932651156468e+01  6.6668896399382447e+02
+init_forces: ! |2
+    1 -2.3286174143980553e+01  2.6993893821321313e+02  3.3273369487474804e+02
+    2  1.5828133163638364e+02  1.3019983831998124e+02 -1.8631981366975324e+02
+    3 -1.3528879928889739e+02 -3.8704459199964435e+02 -1.4568952254606154e+02
+    4 -7.8725216791087202e+00  2.1353639321886426e+00 -5.5996517772648398e+00
+    5 -2.5270767162674161e+00 -4.0406072393760333e+00  1.2151492124002500e+01
+    6 -8.3188058140463954e+02  9.6387411657094094e+02  1.1508655167786710e+03
+    7  5.8201968572218199e+01 -3.3607463300397569e+02 -1.7178961567702568e+03
+    8  1.4448664584801398e+02 -1.0919588617440031e+02  3.9994713347571548e+02
+    9  7.9185218666034203e+01  8.5171943342215087e+01  3.5034639142939920e+02
+   10  5.3118452816660954e+02 -6.1040376452919065e+02 -1.8356281990943322e+02
+   11 -2.3686858863408191e+00 -5.8898940148850487e+00 -9.6688794102806366e+00
+   12  1.7576908939234539e+01  1.0624730172398207e+01 -7.9005863300595145e+00
+   13  8.0973592781106607e+00 -3.2099461247144938e+00 -1.5205639881972763e-01
+   14 -3.4036114754517417e+00  6.9256385245433427e-01 -8.7523895067493704e+00
+   15 -1.9838785839976880e-01  8.4811355785466347e+00  2.9955798222407606e+00
+   16  4.6325052415452609e+02 -3.3088620197486028e+02 -1.1892696266455252e+03
+   17 -4.5338533090950523e+02  3.1565027690762309e+02  1.2057268653197470e+03
+   18 -1.2374146467945003e-02  5.0073709650900328e-02 -1.0609803472411003e-01
+   19  3.4925503806596245e-02 -1.2780723404912769e-02  9.7753529758476301e-02
+   20 -5.1651694671945927e-02 -7.0354643516235618e-02  7.2110190194190821e-02
+   21 -7.1533097401264698e+01 -8.1539714651455853e+01  2.2574085767945007e+02
+   22 -1.0805687633419996e+02 -2.6203694278676625e+01 -1.6947622336778193e+02
+   23  1.7957295281239305e+02  1.0776197954082350e+02 -5.6245239243180713e+01
+   24  3.6564163444481601e+01 -2.1165662588485623e+02  1.1209579542005619e+02
+   25 -1.4846188055766922e+02  2.3856102627265713e+01 -1.2479708577213361e+02
+   26  1.1187590940118515e+02  1.8778521419451323e+02  1.2667708174230883e+01
+   27  5.1775264052549062e+01 -2.2688020067700194e+02  9.0785175512857407e+01
+   28 -1.8033786288346673e+02  7.7460473243539269e+01 -1.2200797020049274e+02
+   29  1.2857721190478520e+02  1.4942614571460496e+02  3.1218045251445680e+01
+run_vdwl: 719.4456731444792
+run_coul: -12.735380452239427
+run_stress: ! |2-
+   2.1326277434189606e+03  2.1540319211274309e+03  4.3969941693404471e+03 -7.3865219002148024e+02  4.1632846446226282e+01  6.2804820439446110e+02
+run_forces: ! |2
+    1 -2.0252579201884870e+01  2.6685458181423871e+02  3.2359388407993112e+02
+    2  1.5298241409528828e+02  1.2591543640824665e+02 -1.7963667094402959e+02
+    3 -1.3353603656118571e+02 -3.7923886687281498e+02 -1.4291812947798795e+02
+    4 -7.8389214359971531e+00  2.1280125500685174e+00 -5.5887048693080867e+00
+    5 -2.5108529039248131e+00 -4.0134453944915096e+00  1.2102355523523880e+01
+    6 -8.0679028747897564e+02  9.2159111835187480e+02  1.0270407076371475e+03
+    7  5.5779147495124910e+01 -3.1116108144509832e+02 -1.5746399501309934e+03
+    8  1.3450499468982719e+02 -1.0056967489512954e+02  3.8855934583308238e+02
+    9  7.6774861780621663e+01  8.2399790304301817e+01  3.3946923108359323e+02
+   10  5.2127507824738632e+02 -5.9919375415095578e+02 -1.8126411002329547e+02
+   11 -2.3730241143161583e+00 -5.8437712780828166e+00 -9.6148365370656634e+00
+   12  1.7553761950433664e+01  1.0618527650868131e+01 -8.0353575511725133e+00
+   13  8.0517481168008871e+00 -3.1757790200037084e+00 -1.4931726529049863e-01
+   14 -3.3600804083765969e+00  6.7115990920333168e-01 -8.6361682069471062e+00
+   15 -2.1638368437397651e-01  8.4990156871977796e+00  3.0193112282013752e+00
+   16  4.3475198408547567e+02 -3.1172110706811338e+02 -1.1134925068040991e+03
+   17 -4.2474237904604553e+02  2.9626311496048527e+02  1.1301458844348390e+03
+   18 -1.3340771288180796e-02  4.9378733726348982e-02 -1.0519157371922092e-01
+   19  3.5546988948818373e-02 -1.2428537986927182e-02  9.7968724837689675e-02
+   20 -5.1366113903541490e-02 -6.9980325983148989e-02  7.1132663248924213e-02
+   21 -7.0458946230165608e+01 -7.9674807338044729e+01  2.2155913668685426e+02
+   22 -1.0635699213251399e+02 -2.5959515545052327e+01 -1.6635573249316354e+02
+   23  1.7679885317690923e+02  1.0565294621165062e+02 -5.5183923226957759e+01
+   24  3.8178454131941301e+01 -2.1007236065687607e+02  1.1252105934035761e+02
+   25 -1.4913731726137928e+02  2.3711543343824502e+01 -1.2543384298894884e+02
+   26  1.1093701334769246e+02  1.8634553167766845e+02  1.2879180727949606e+01
+   27  5.0766748013841763e+01 -2.2279500870258624e+02  8.8545430125882177e+01
+   28 -1.7686973159396905e+02  7.5957723646528365e+01 -1.1944584241209154e+02
+   29  1.2611763281800827e+02  1.4684369998133576e+02  3.0895656415621641e+01
+...
diff --git a/unittest/formats/compressed_dump_test_main.cpp b/unittest/formats/compressed_dump_test_main.cpp
index c96682d8b7..5f775a8843 100644
--- a/unittest/formats/compressed_dump_test_main.cpp
+++ b/unittest/formats/compressed_dump_test_main.cpp
@@ -50,7 +50,7 @@ int main(int argc, char **argv)
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp
index c712ffd763..4b726bb030 100644
--- a/unittest/formats/test_atom_styles.cpp
+++ b/unittest/formats/test_atom_styles.cpp
@@ -2123,7 +2123,7 @@ TEST_F(AtomStyleTest, body_nparticle)
                              "12.0 0.0 12.0 0.0 0.0 0.0\n"
                              "0.0 1.0 0.0\n"
                              "0.0 -3.0 0.0\n";
-    FILE *fp = fopen("input_atom_styles.data", "w");
+    FILE *fp               = fopen("input_atom_styles.data", "w");
     fputs(data_file, fp);
     fclose(fp);
     BEGIN_HIDE_OUTPUT();
@@ -4889,16 +4889,26 @@ TEST_F(AtomStyleTest, oxdna)
     command("set atom 8 shape 1.173984503142341 1.173984503142341 1.173984503142341");
     command("set atom 9 shape 1.173984503142341 1.173984503142341 1.173984503142341");
     command("set atom 10 shape 1.173984503142341 1.173984503142341 1.173984503142341");
-    command("set atom 1 quat 0.120438343611269 -0.970540441176996 0.208676441957758 16.990727782866998");
-    command("set atom 2 quat 0.122039415796829 -0.068232256412985 0.990177125658213 40.001729435287870");
-    command("set atom 3 quat 0.052760168698289 0.030943512185297 0.998127679033382 69.627682451632380");
-    command("set atom 4 quat -0.037622918613871 0.030623545471522 0.998822664169035 97.038820280300570");
-    command("set atom 5 quat 0.055056042946138 0.077631917807377 0.995460756369964 137.7813218321917");
-    command("set atom 6 quat 0.931128471673637 -0.355724722922553 -0.080372201291206 166.2836226291888");
-    command("set atom 7 quat 0.753526078198930 -0.648440397941919 0.108275111595674 200.6802564250672");
-    command("set atom 8 quat 0.553942138074214 -0.829580511279186 0.070315595507185 192.0355407659524");
-    command("set atom 9 quat -0.373540155765431 0.913070802138105 -0.163613759548524 171.0789308260751");
-    command("set atom 10 quat 0.027515673832457 0.998248649922676 -0.052369080773879 161.2621224558284");
+    command("set atom 1 quat 0.120438343611269 -0.970540441176996 0.208676441957758 "
+            "16.990727782866998");
+    command("set atom 2 quat 0.122039415796829 -0.068232256412985 0.990177125658213 "
+            "40.001729435287870");
+    command(
+        "set atom 3 quat 0.052760168698289 0.030943512185297 0.998127679033382 69.627682451632380");
+    command("set atom 4 quat -0.037622918613871 0.030623545471522 0.998822664169035 "
+            "97.038820280300570");
+    command(
+        "set atom 5 quat 0.055056042946138 0.077631917807377 0.995460756369964 137.7813218321917");
+    command("set atom 6 quat 0.931128471673637 -0.355724722922553 -0.080372201291206 "
+            "166.2836226291888");
+    command(
+        "set atom 7 quat 0.753526078198930 -0.648440397941919 0.108275111595674 200.6802564250672");
+    command(
+        "set atom 8 quat 0.553942138074214 -0.829580511279186 0.070315595507185 192.0355407659524");
+    command("set atom 9 quat -0.373540155765431 0.913070802138105 -0.163613759548524 "
+            "171.0789308260751");
+    command("set atom 10 quat 0.027515673832457 0.998248649922676 -0.052369080773879 "
+            "161.2621224558284");
     command("bond_style oxdna2/fene");
     command("bond_coeff * 2.0 0.25 0.7564");
     command("special_bonds lj 0 1 1");
@@ -4910,14 +4920,24 @@ TEST_F(AtomStyleTest, oxdna)
     command("create_bonds single/bond 1 7 8");
     command("create_bonds single/bond 1 8 9");
     command("create_bonds single/bond 1 9 10");
-    command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh");
+    command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk "
+            "oxdna2/coaxstk oxdna2/dh");
     command("pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32");
-    command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65");
-    command("pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68");
-    command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793");
+    command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 "
+            "0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65");
+    command(
+        "pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command(
+        "pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command(
+        "pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 "
+            "1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68");
+    command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 "
+            "0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793");
     command("pair_coeff * * oxdna2/dh 0.1 0.2 0.815");
     END_HIDE_OUTPUT();
 
@@ -4974,14 +4994,24 @@ TEST_F(AtomStyleTest, oxdna)
     command("bond_style oxdna2/fene");
     command("bond_coeff * 2.0 0.25 0.7564");
     command("special_bonds lj 0 1 1");
-    command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh");
+    command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk "
+            "oxdna2/coaxstk oxdna2/dh");
     command("pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32");
-    command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65");
-    command("pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68");
-    command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793");
+    command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 "
+            "0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65");
+    command(
+        "pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command(
+        "pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command(
+        "pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 "
+            "1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68");
+    command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 "
+            "0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793");
     command("pair_coeff * * oxdna2/dh 0.1 0.2 0.815");
 
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index 702325f2fb..683578d04f 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -21,13 +21,17 @@
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
 
+#include <fstream>
 #include <string>
+#include <vector>
 
 using ::testing::Eq;
 
 char *BINARY2TXT_EXECUTABLE = nullptr;
 bool verbose                = false;
 
+namespace LAMMPS_NS {
+
 class DumpAtomTest : public MeltTest {
     std::string dump_style = "atom";
 
@@ -106,6 +110,22 @@ public:
         END_HIDE_OUTPUT();
         return fmt::format("{}.txt", binary_file);
     }
+
+    std::vector<std::string> extract_items(const std::string &file, const std::string &item)
+    {
+        std::string match = fmt::format("^ITEM: {}$", item);
+        std::vector<std::string> values;
+
+        std::ifstream dump(file);
+        for (std::string buffer; std::getline(dump, buffer); /* */) {
+            buffer = utils::trim(buffer);
+            if (utils::strmatch(buffer, match)) {
+                std::getline(dump, buffer);
+                values.push_back(buffer);
+            }
+        }
+        return values;
+    }
 };
 
 TEST_F(DumpAtomTest, run0)
@@ -624,7 +644,7 @@ TEST_F(DumpAtomTest, dump_modify_invalid)
     command("dump id all atom 1 dump.txt");
     END_HIDE_OUTPUT();
 
-    TEST_FAILURE(".*Illegal dump_modify command.*", command("dump_modify id true"););
+    TEST_FAILURE(".*Unknown dump_modify keyword: true.*", command("dump_modify id true"););
 }
 
 TEST_F(DumpAtomTest, write_dump)
@@ -679,6 +699,263 @@ TEST_F(DumpAtomTest, binary_write_dump)
     delete_file(dump_file);
 }
 
+TEST_F(DumpAtomTest, frequency)
+{
+    auto dump_file = dump_filename("frequency");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 5 " + dump_file);
+    command("run 15 post no");
+    command("run 12 post no");
+    END_HIDE_OUTPUT();
+
+    // NOTE: must reset to current timestep (27) to avoid unexpected issues with following
+    TEST_FAILURE(".*ERROR: Cannot reset timestep with active dump - must undump first.*",
+                 command("reset_timestep 27"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("run 3 post no");
+    command("undump id");
+    command("reset_timestep 5");
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id append yes");
+    command("run 20 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"0", "5", "10", "15", "20", "25", "30", "10", "20"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 10");
+    command("dump id all atom 10 " + dump_file);
+    command("run 20 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"10", "20", "30"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 0");
+    command("dump id all atom 10 " + dump_file);
+    command("minimize 0.0 0.0 15 30");
+    command("run 20 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"0", "10", "15", "20", "30"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
+//-------------------------------------------------------------------------------------------------
+// dump_modify
+//-------------------------------------------------------------------------------------------------
+
+TEST_F(DumpAtomTest, delay)
+{
+    auto dump_file = dump_filename("delay");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id delay 20");
+    command("run 50 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"20", "30", "40", "50"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
+TEST_F(DumpAtomTest, colname)
+{
+    auto dump_file = dump_filename("colname");
+    BEGIN_HIDE_OUTPUT();
+    command("group one id 1");
+    command("dump id one atom 10 " + dump_file);
+    command("run 5 post no");
+    command("dump_modify id colname id AtomID colname 3 x-scaled colname -4 z-scaled");
+    command("run 10 post no");
+    command("dump_modify id colname default");
+    command("run 10 post no");
+    command("dump_modify id colname id AtomID colname 3 x-scaled colname -4 z-scaled");
+    command("dump_modify id scale no image yes");
+    command("run 10 post no");
+    command("dump_modify id colname id AtomID colname 3 X colname -4 Z colname ix img_x");
+    command("run 10 post no");
+    command("dump_modify id colname default");
+    command("run 10 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "ATOMS id type xs ys zs");
+    expected = {"1 1 0 0 0", "1 1 0 0 0"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    values   = extract_items(dump_file, "ATOMS AtomID type x-scaled ys z-scaled");
+    expected = {"1 1 0 0 0"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    values   = extract_items(dump_file, "ATOMS id type x y z ix iy iz");
+    expected = {"1 1 0 0 0 0 0 0", "1 1 0 0 0 0 0 0"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    values   = extract_items(dump_file, "ATOMS AtomID type X y Z img_x iy iz");
+    expected = {"1 1 0 0 0 0 0 0"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
+TEST_F(DumpAtomTest, units_time)
+{
+    auto dump_file = dump_filename("units_time");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id units yes time yes");
+    command("run 30 post no");
+    command("timestep 0.01");
+    command("run 30 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIME");
+    expected = {"0", "0.05", "0.1", "0.15", "0.25", "0.35", "0.45"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    values   = extract_items(dump_file, "UNITS");
+    expected = {"lj"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
+TEST_F(DumpAtomTest, every)
+{
+    auto dump_file = dump_filename("every");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 10 " + dump_file);
+    command("run 20 post no");
+    command("dump_modify id every 5");
+    command("run 15 post no");
+    command("dump_modify id every 10");
+    command("run 25 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"0", "10", "20", "25", "30", "35", "40", "50", "60"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 0");
+    command("dump id all atom 1 " + dump_file);
+    command("variable next equal (step+1)*(step+1)");
+    command("dump_modify id every v_next");
+    command("run 50 post no");
+    command("variable next equal logfreq(10,7,10)");
+    command("dump_modify id every v_next");
+    command("run 100 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"1", "4", "25", "60", "70", "100"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
+TEST_F(DumpAtomTest, every_time)
+{
+    auto dump_file = dump_filename("every_time");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id every/time 0.1");
+    command("run 40 post no");
+    command("timestep 0.01");
+    command("run 20 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"0", "20", "40", "50", "60"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
+TEST_F(DumpAtomTest, header)
+{
+    auto dump_file = dump_filename("header");
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 5");
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id first no header yes");
+    command("run 40 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"10", "20", "30", "40"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id header no");
+    command("run 40 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    values = extract_items(dump_file, "TIMESTEP");
+    ASSERT_EQ(values.size(), 0);
+    delete_file(dump_file);
+}
+} // namespace LAMMPS_NS
+
 int main(int argc, char **argv)
 {
     MPI_Init(&argc, &argv);
@@ -686,7 +963,7 @@ int main(int argc, char **argv)
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/formats/test_dump_cfg.cpp b/unittest/formats/test_dump_cfg.cpp
index e51da8331a..2a295163ab 100644
--- a/unittest/formats/test_dump_cfg.cpp
+++ b/unittest/formats/test_dump_cfg.cpp
@@ -23,6 +23,7 @@ using ::testing::Eq;
 
 bool verbose = false;
 
+namespace LAMMPS_NS {
 class DumpCfgTest : public MeltTest {
     std::string dump_style = "cfg";
 
@@ -143,6 +144,7 @@ TEST_F(DumpCfgTest, no_unwrap_no_buffer_run0)
     ASSERT_THAT(lines[0], Eq("Number of particles = 32"));
     delete_file("dump_cfg_no_unwrap_no_buffer_run0.melt.cfg");
 }
+} // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
 {
@@ -151,7 +153,7 @@ int main(int argc, char **argv)
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp
index 72b4adcc87..3649dcfb02 100644
--- a/unittest/formats/test_dump_custom.cpp
+++ b/unittest/formats/test_dump_custom.cpp
@@ -26,6 +26,7 @@ using ::testing::Eq;
 char *BINARY2TXT_EXECUTABLE = nullptr;
 bool verbose                = false;
 
+namespace LAMMPS_NS {
 class DumpCustomTest : public MeltTest {
     std::string dump_style = "custom";
 
@@ -383,7 +384,7 @@ TEST_F(DumpCustomTest, rerun_bin)
     ASSERT_NEAR(pe_2, pe_rerun, 1.0e-14);
     delete_file(dump_file);
 }
-
+} // namespace LAMMPS_NS
 int main(int argc, char **argv)
 {
     MPI_Init(&argc, &argv);
@@ -391,7 +392,7 @@ int main(int argc, char **argv)
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/formats/test_dump_local.cpp b/unittest/formats/test_dump_local.cpp
index ead071743c..5685504cab 100644
--- a/unittest/formats/test_dump_local.cpp
+++ b/unittest/formats/test_dump_local.cpp
@@ -28,6 +28,7 @@ using ::testing::Eq;
 char *BINARY2TXT_EXECUTABLE = nullptr;
 bool verbose                = false;
 
+namespace LAMMPS_NS {
 class DumpLocalTest : public MeltTest {
     std::string dump_style = "local";
 
@@ -237,6 +238,7 @@ TEST_F(DumpLocalTest, triclinic_run0)
     ASSERT_EQ(utils::split_words(lines[7]).size(), 3);
     delete_file(dump_file);
 }
+} // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
 {
@@ -245,7 +247,7 @@ int main(int argc, char **argv)
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/formats/test_dump_netcdf.cpp b/unittest/formats/test_dump_netcdf.cpp
index 6d377369ee..bf14f8aa54 100644
--- a/unittest/formats/test_dump_netcdf.cpp
+++ b/unittest/formats/test_dump_netcdf.cpp
@@ -31,6 +31,7 @@ using ::testing::Eq;
 char *NCDUMP_EXECUTABLE = nullptr;
 bool verbose            = false;
 
+namespace LAMMPS_NS {
 class DumpNetCDFTest : public MeltTest {
     std::string dump_style = "netcdf";
 
@@ -386,6 +387,7 @@ TEST_F(DumpNetCDFTest, run0_mpi)
     }
     delete_file(dump_file);
 }
+} // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
 {
@@ -394,7 +396,7 @@ int main(int argc, char **argv)
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp
index 48d043b824..ef954b51f3 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");
 }
 
@@ -347,7 +348,7 @@ TEST_F(FileOperationsTest, write_restart)
     }
 
     TEST_FAILURE(".*ERROR: Illegal write_restart command.*", command("write_restart"););
-    TEST_FAILURE(".*ERROR: Illegal write_restart command.*",
+    TEST_FAILURE(".*ERROR: Unknown write_restart keyword: xxxx.*",
                  command("write_restart test.restart xxxx"););
     TEST_FAILURE(".*ERROR on proc 0: Cannot open restart file some_crazy_dir/test.restart:"
                  " No such file or directory.*",
@@ -438,9 +439,17 @@ TEST_F(FileOperationsTest, write_data)
     ASSERT_FILE_EXISTS("charge.data");
     ASSERT_EQ(count_lines("charge.data"), 30);
 
-    TEST_FAILURE(".*ERROR: Illegal write_data command.*", command("write_data"););
-    TEST_FAILURE(".*ERROR: Illegal write_data command.*", command("write_data test.data xxxx"););
-    TEST_FAILURE(".*ERROR: Illegal write_data command.*", command("write_data test.data pair xx"););
+    TEST_FAILURE(".*ERROR: Illegal write_data command: missing argument.*", command("write_data"););
+    TEST_FAILURE(".*ERROR: Unknown write_data keyword: xxxx.*",
+                 command("write_data test.data xxxx"););
+    TEST_FAILURE(".*ERROR: Illegal write_data pair command: missing argument.*",
+                 command("write_data test.data pair"););
+    TEST_FAILURE(".*ERROR: Unknown write_data pair option: xx.*",
+                 command("write_data test.data pair xx"););
+    TEST_FAILURE(".*ERROR: Illegal write_data types command: missing argument.*",
+                 command("write_data test.data types"););
+    TEST_FAILURE(".*ERROR: Unknown write_data types option: xx.*",
+                 command("write_data test.data types xx"););
     TEST_FAILURE(".*ERROR on proc 0: Cannot open data file some_crazy_dir/test.data:"
                  " No such file or directory.*",
                  command("write_data some_crazy_dir/test.data"););
@@ -493,8 +502,7 @@ int main(int argc, char **argv)
     ::testing::InitGoogleMock(&argc, argv);
 
     if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp
index 17bd30a349..1b67d1eec2 100644
--- a/unittest/formats/test_molecule_file.cpp
+++ b/unittest/formats/test_molecule_file.cpp
@@ -17,6 +17,7 @@
 #include "input.h"
 #include "lammps.h"
 #include "molecule.h"
+#include "platform.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
 
@@ -70,17 +71,61 @@ static void create_molecule_files(const std::string &h2o_filename, const std::st
     }
 }
 
+static void create_labelmap_files(const std::string &h2o_filename, const std::string &co2_filename)
+{
+    // create molecule files
+    const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n"
+                            "Coords\n\n1 1.12456 0.09298 1.27452\n"
+                            "2 1.53683 0.75606 1.89928\n3 0.49482 0.56390 0.65678\n\n"
+                            "Types\n\n1 OW\n2 HO\n3 HO\n\n"
+                            "Charges\n\n1 -0.8472\n2 0.4236\n3 0.4236\n\n"
+                            "Bonds\n\n1 OW-HO 1 2\n2 OW-HO 1 3\n\n"
+                            "Angles\n\n1 HO-OW-HO 2 1 3\n\n"
+                            "Shake Flags\n\n1 1\n2 1\n3 1\n\n"
+                            "Shake Atoms\n\n1 1 2 3\n2 1 2 3\n3 1 2 3\n\n"
+                            "Shake Bond Types\n\n1 OW-HO OW-HO HO-OW-HO\n2 OW-HO OW-HO HO-OW-HO\n3 "
+                            "OW-HO OW-HO HO-OW-HO\n\n"
+                            "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
+                            "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
+    const char co2_file[] = "# CO2 molecule file. TraPPE model.\n\n"
+                            "3 atoms\n2 bonds\n1 angles\n\n"
+                            "Coords\n\n1 0.0 0.0 0.0\n2 -1.16 0.0 0.0\n3 1.16 0.0 0.0\n\n"
+                            "Types\n\n1 C\n2 O\n3 O\n\n"
+                            "Charges\n\n1 0.7\n2 -0.35\n3 -0.35\n\n"
+                            "Bonds\n\n1 C=O 1 2\n2 C=O 1 3\n\n"
+                            "Angles\n\n1 O=C=O 2 1 3\n\n"
+                            "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
+                            "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
+
+    FILE *fp = fopen(h2o_filename.c_str(), "w");
+    if (fp) {
+        fputs(h2o_file, fp);
+        fclose(fp);
+    }
+    fp = fopen(co2_filename.c_str(), "w");
+    if (fp) {
+        fputs(co2_file, fp);
+        fclose(fp);
+    }
+}
+
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
 class MoleculeFileTest : public LAMMPSTest {
 protected:
-    static void SetUpTestSuite() { create_molecule_files("moltest.h2o.mol", "moltest.co2.mol"); }
+    static void SetUpTestSuite()
+    {
+        create_molecule_files("moltest.h2o.mol", "moltest.co2.mol");
+        create_labelmap_files("labelmap.h2o.mol", "labelmap.co2.mol");
+    }
 
     static void TearDownTestSuite()
     {
-        remove("moltest.h2o.mol");
-        remove("moltest.co2.mol");
+        platform::unlink("moltest.h2o.mol");
+        platform::unlink("moltest.co2.mol");
+        platform::unlink("labelmap.h2o.mol");
+        platform::unlink("labelmap.co2.mol");
     }
 
     void SetUp() override
@@ -216,6 +261,9 @@ TEST_F(MoleculeFileTest, twomols)
     auto output = END_CAPTURE_OUTPUT();
     ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*2 molecules.*\n"
                                       ".*0 fragments.*\n.*2 atoms with max type 2.*\n.*0 bonds.*"));
+    ASSERT_EQ(lmp->atom->nmolecule, 1);
+    auto mols = lmp->atom->get_molecule_by_id(test_name);
+    ASSERT_EQ(mols.size(), 1);
 }
 
 TEST_F(MoleculeFileTest, twofiles)
@@ -231,6 +279,78 @@ TEST_F(MoleculeFileTest, twofiles)
                       ".*Read molecule template twomols:.*\n.*1 molecules.*\n"
                       ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n"
                       ".*1 angles with max type 2.*\n.*0 dihedrals.*"));
+    BEGIN_CAPTURE_OUTPUT();
+    command("molecule h2o moltest.h2o.mol");
+    command("molecule co2 moltest.co2.mol");
+    output = END_CAPTURE_OUTPUT();
+    ASSERT_EQ(lmp->atom->nmolecule, 4);
+    auto mols = lmp->atom->get_molecule_by_id("twomols");
+    ASSERT_EQ(mols.size(), 2);
+    mols = lmp->atom->get_molecule_by_id("h2o");
+    ASSERT_EQ(mols.size(), 1);
+    mols = lmp->atom->get_molecule_by_id("co2");
+    ASSERT_EQ(mols.size(), 1);
+}
+
+TEST_F(MoleculeFileTest, labelmap)
+{
+    if (!info->has_style("atom", "full")) GTEST_SKIP();
+    BEGIN_CAPTURE_OUTPUT();
+    command("atom_style full");
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 4 box bond/types 2 angle/types 2");
+    command("labelmap atom 1 HO 2 OW 3 C 4 O");
+    command("labelmap bond 1 OW-HO 2 C=O");
+    command("labelmap angle 1 HO-OW-HO 2 O=C=O");
+    command("molecule h2olabel labelmap.h2o.mol");
+    auto output = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(
+        output,
+        ContainsRegex(".*Read molecule template h2olabel:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n"
+                      ".*1 angles with max type 1.*\n.*0 dihedrals.*\n.*0 impropers.*"));
+    BEGIN_CAPTURE_OUTPUT();
+    command("molecule co2label labelmap.co2.mol");
+    output = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(
+        output,
+        ContainsRegex(".*Read molecule template co2label:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n"
+                      ".*1 angles with max type 2.*\n.*0 dihedrals.*"));
+    BEGIN_CAPTURE_OUTPUT();
+    command("molecule h2onum moltest.h2o.mol");
+    command("molecule co2num moltest.co2.mol offset 2 1 1 0 0");
+    output = END_CAPTURE_OUTPUT();
+
+    auto mark   = output.find("WARNING");
+    auto first  = output.substr(0, mark);
+    mark        = output.find("Read molecule", mark);
+    auto second = output.substr(mark);
+    ASSERT_THAT(
+        first,
+        ContainsRegex(".*Read molecule template h2onum:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n"
+                      ".*1 angles with max type 1.*\n.*0 dihedrals.*\n.*0 impropers.*\n"));
+    ASSERT_THAT(
+        second,
+        ContainsRegex(".*Read molecule template co2num:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n"
+                      ".*1 angles with max type 2.*\n.*0 dihedrals.*"));
+    ASSERT_EQ(lmp->atom->nmolecule, 4);
+    auto mols = lmp->atom->get_molecule_by_id("h2onum");
+    ASSERT_EQ(mols.size(), 1);
+    mols = lmp->atom->get_molecule_by_id("co2num");
+    ASSERT_EQ(mols.size(), 1);
+    mols = lmp->atom->get_molecule_by_id("h2olabel");
+    ASSERT_EQ(mols.size(), 1);
+    mols = lmp->atom->get_molecule_by_id("co2label");
+    ASSERT_EQ(mols.size(), 1);
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("labelmap atom 1 A 2 B");
+    END_CAPTURE_OUTPUT();
+    TEST_FAILURE(".*ERROR: Unknown atom type OW in Types section of molecule file: 1 OW.*",
+                 command("molecule fail labelmap.h2o.mol"););
 }
 
 TEST_F(MoleculeFileTest, bonds)
@@ -289,9 +409,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp
index db235722a4..9e07bbc951 100644
--- a/unittest/formats/test_potential_file_reader.cpp
+++ b/unittest/formats/test_potential_file_reader.cpp
@@ -57,8 +57,7 @@ constexpr int LAMMPS_NS::PairVashishta::NPARAMS_PER_LINE;
 constexpr int LAMMPS_NS::PairTersoffTable::NPARAMS_PER_LINE;
 #endif
 
-class PotentialFileReaderTest : public LAMMPSTest {
-};
+class PotentialFileReaderTest : public LAMMPSTest {};
 
 // open for native units
 TEST_F(PotentialFileReaderTest, Sw_native)
@@ -259,8 +258,7 @@ TEST_F(PotentialFileReaderTest, UnitConvert)
     delete reader;
 }
 
-class OpenPotentialTest : public LAMMPSTest {
-};
+class OpenPotentialTest : public LAMMPSTest {};
 
 // open for native units
 TEST_F(OpenPotentialTest, Sw_native)
@@ -325,9 +323,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/formats/test_text_file_reader.cpp b/unittest/formats/test_text_file_reader.cpp
index 325166a2b4..ba1218b069 100644
--- a/unittest/formats/test_text_file_reader.cpp
+++ b/unittest/formats/test_text_file_reader.cpp
@@ -166,9 +166,8 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
-        std::cout << "Warning: using OpenMPI without exceptions. "
-                     "Death tests will be skipped\n";
+    if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
diff --git a/unittest/fortran/CMakeLists.txt b/unittest/fortran/CMakeLists.txt
index 047dcf3207..7aa2177918 100644
--- a/unittest/fortran/CMakeLists.txt
+++ b/unittest/fortran/CMakeLists.txt
@@ -6,30 +6,35 @@ endif()
 
 include(CheckLanguage)
 check_language(Fortran)
-if(NOT CMAKE_Fortran_COMPILER_ID)
-  message(STATUS "Skipping Tests for the LAMMPS Fortran Module: cannot identify Fortran compiler")
-  return()
-endif()
 
 if(CMAKE_Fortran_COMPILER)
   enable_language(C)
   enable_language(Fortran)
+  if(NOT CMAKE_Fortran_COMPILER_ID)
+    message(STATUS "Skipping Tests for the LAMMPS Fortran Module: cannot identify Fortran compiler")
+    return()
+  endif()
   get_filename_component(LAMMPS_FORTRAN_MODULE ${LAMMPS_SOURCE_DIR}/../fortran/lammps.f90 ABSOLUTE)
   if(BUILD_MPI)
     find_package(MPI REQUIRED)
-    if((NOT MPI_Fortran) OR (NOT MPI_Fortran_HAVE_F77_HEADER) OR (NOT MPI_Fortran_HAVE_F90_MODULE))
+    if((NOT MPI_Fortran_FOUND) OR (NOT MPI_Fortran_HAVE_F77_HEADER))
       message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no MPI support for Fortran")
       return()
     endif()
   else()
     add_library(fmpi_stubs STATIC mpi_stubs.f90)
+    get_filename_component(_tmp_fc ${CMAKE_Fortran_COMPILER} NAME)
+    if (_tmp_fc STREQUAL "flang")
+      target_link_libraries(fmpi_stubs PUBLIC gfortran)
+    endif()
     add_library(MPI::MPI_Fortran ALIAS fmpi_stubs)
   endif()
 
   add_library(flammps STATIC ${LAMMPS_FORTRAN_MODULE})
 
   add_executable(test_fortran_create wrap_create.cpp test_fortran_create.f90)
-  target_link_libraries(test_fortran_create PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain)
+  target_link_libraries(test_fortran_create PRIVATE lammps MPI::MPI_Fortran GTest::GTestMain)
+  target_include_directories(test_fortran_create PRIVATE "${LAMMPS_SOURCE_DIR}/../fortran")
   add_test(NAME FortranOpen COMMAND test_fortran_create)
 
   add_executable(test_fortran_commands wrap_commands.cpp test_fortran_commands.f90)
diff --git a/unittest/fortran/test_fortran_create.f90 b/unittest/fortran/test_fortran_create.f90
index e1df7502cb..73fc83aef4 100644
--- a/unittest/fortran/test_fortran_create.f90
+++ b/unittest/fortran/test_fortran_create.f90
@@ -1,3 +1,5 @@
+include 'lammps.f90'
+
 MODULE keepcreate
   USE liblammps
   TYPE(LAMMPS) :: lmp
@@ -75,10 +77,11 @@ SUBROUTINE f_lammps_close() BIND(C, name="f_lammps_close")
 END SUBROUTINE f_lammps_close
 
 FUNCTION f_lammps_get_comm() BIND(C, name="f_lammps_get_comm")
+  USE ISO_C_BINDING, ONLY: c_int
   USE liblammps
   USE keepcreate, ONLY: mycomm
   IMPLICIT NONE
-  INTEGER :: f_lammps_get_comm
+  INTEGER(c_int) :: f_lammps_get_comm
 
   f_lammps_get_comm = mycomm
 END FUNCTION f_lammps_get_comm
diff --git a/unittest/python/CMakeLists.txt b/unittest/python/CMakeLists.txt
index a1fcce635c..0aebc6fc7c 100644
--- a/unittest/python/CMakeLists.txt
+++ b/unittest/python/CMakeLists.txt
@@ -108,6 +108,11 @@ if(Python_EXECUTABLE)
            WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
   set_tests_properties(PythonFormats PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
 
+  add_test(NAME PythonPizza
+           COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-pizza.py -v
+           WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
+  set_tests_properties(PythonPizza PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
+
   add_test(NAME PythonFixExternal
            COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-fix-external.py -v
            WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
diff --git a/unittest/python/python-pizza.py b/unittest/python/python-pizza.py
new file mode 100644
index 0000000000..fd28ff9129
--- /dev/null
+++ b/unittest/python/python-pizza.py
@@ -0,0 +1,159 @@
+import os
+import sys
+import unittest
+from lammps import lammps
+
+EXAMPLES_DIR=os.path.abspath(os.path.join(__file__, '..', '..', '..', 'examples'))
+PIZZA_DIR=os.path.abspath(os.path.join(__file__, '..', '..', '..', 'tools', 'python', 'pizza'))
+DEFAULT_STYLE_EXAMPLE_LOG=os.path.join('melt', 'log.*.melt.g++.1')
+MULTI_STYLE_EXAMPLE_LOG=os.path.join('peptide', 'log.27Nov18.peptide.g++.1')
+sys.path.insert(1,PIZZA_DIR)
+
+# dump class uses NumPy, so only load and test dump if NumPy is available
+has_numpy = False
+try:
+    import numpy
+    has_numpy = True
+    import dump
+except:
+    pass
+
+import log
+
+class Logfiles(unittest.TestCase):
+    def testLogFileNotFound(self):
+        with self.assertRaises(ValueError):
+            l = log.log('test.log')
+
+    def testDefaultLogFile(self):
+        l = log.log(os.path.join(EXAMPLES_DIR, DEFAULT_STYLE_EXAMPLE_LOG))
+        self.assertEqual(l.nvec, 6)
+        self.assertEqual(l.nlen, 6)
+        self.assertEqual(l.style, 2)
+        self.assertEqual(l.increment, 0)
+        n = l.names
+        self.assertEqual(len(n), 6)
+        self.assertIn("Step", n)
+        self.assertIn("Temp", n)
+        self.assertIn("E_pair", n)
+        self.assertIn("E_mol", n)
+        self.assertIn("TotEng", n)
+        self.assertIn("Press", n)
+        s = l.get("Step")
+        self.assertEqual(0.0, s[0])
+        self.assertEqual(50.0, s[1])
+        self.assertEqual(100.0, s[2])
+        self.assertEqual(150.0, s[3])
+        self.assertEqual(200.0, s[4])
+        self.assertEqual(250.0, s[5])
+        t,m = l.get("Temp", "E_mol")
+        self.assertEqual(t[0],3.0)
+        self.assertEqual(m[2],0.0)
+        l.write("all.txt",0)
+        l.write("some.txt",1,"Step","Temp","Press")
+
+        with self.assertRaises(Exception):
+            t = l.next()
+
+        os.remove('all.txt')
+        os.remove('some.txt')
+
+    def testIncrementalLogFile(self):
+        l = log.log(os.path.join(EXAMPLES_DIR, DEFAULT_STYLE_EXAMPLE_LOG), 0)
+        self.assertEqual(l.style, -1)
+        self.assertEqual(l.nvec, 0)
+        self.assertEqual(l.increment, 1)
+        t = l.next()
+        self.assertEqual(l.style, 2)
+        self.assertEqual(l.nvec, 6)
+
+    def testMultiLogFile(self):
+        l = log.log(os.path.join(EXAMPLES_DIR, MULTI_STYLE_EXAMPLE_LOG))
+        self.assertEqual(l.nvec, 14)
+        self.assertEqual(l.nlen, 7)
+        self.assertEqual(l.style, 1)
+        n = l.names
+        self.assertEqual(len(n), 14)
+        self.assertIn("Step", n)
+        self.assertIn("CPU", n)
+        self.assertIn("TotEng", n)
+        self.assertIn("KinEng", n)
+        self.assertIn("Temp", n)
+        self.assertIn("PotEng", n)
+        self.assertIn("E_bond", n)
+        self.assertIn("E_angle", n)
+        self.assertIn("E_dihed", n)
+        self.assertIn("E_impro", n)
+        self.assertIn("E_vdwl", n)
+        self.assertIn("E_coul", n)
+        self.assertIn("E_long", n)
+        self.assertIn("Press", n)
+        s = l.get("Step")
+        self.assertEqual(0.0, s[0])
+        self.assertEqual(50.0, s[1])
+        self.assertEqual(100.0, s[2])
+        self.assertEqual(150.0, s[3])
+        self.assertEqual(200.0, s[4])
+        self.assertEqual(250.0, s[5])
+        self.assertEqual(300.0, s[6])
+        v,c = l.get("E_vdwl", "E_coul")
+        self.assertEqual(v[0],692.8945)
+        self.assertEqual(c[0],26772.2646)
+        l.write("all.txt",0)
+        l.write("some.txt",1,"Step","Temp","Press")
+
+        with self.assertRaises(ValueError):
+            v = l.get("Volume")
+        with self.assertRaises(Exception):
+            t = l.next()
+
+        os.remove('all.txt')
+        os.remove('some.txt')
+
+class PythonDump(unittest.TestCase):
+    def setUp(self):
+        machine = None
+        if 'LAMMPS_MACHINE_NAME' in os.environ:
+            machine=os.environ['LAMMPS_MACHINE_NAME']
+        self.lmp = lammps(name=machine,  cmdargs=['-nocite', '-log', 'none', '-echo', 'screen'])
+
+    def tearDown(self):
+        del self.lmp
+
+    @unittest.skipIf(not has_numpy,"Missing the NumPy python module")
+    def testDumpCustom(self):
+        dumpfile = os.path.join(os.path.abspath('.'), 'dump.custom')
+        self.lmp.command('shell cd ' + os.environ['TEST_INPUT_DIR'])
+        self.lmp.command("newton on on")
+        self.lmp.file("in.fourmol")
+        self.lmp.command("dump 1 all custom 2 " + dumpfile + " id type mol q x y z vx vy vz")
+        self.lmp.command("dump_modify 1 time yes units yes")
+        self.lmp.command("run 4 post no")
+        self.lmp.command("undump 1")
+        d = dump.dump(dumpfile)
+        id1, id2 = d.minmax("id")
+        self.assertEqual(id1,1)
+        self.assertEqual(id2,29)
+        t = d.time()
+        self.assertEqual(len(t),3)
+        d.tselect.one(2,4)
+        index, time, flag = d.iterator(0)
+        self.assertEqual(index,1)
+        self.assertEqual(time,2)
+        self.assertEqual(flag,1)
+        index, time, flag = d.iterator(1)
+        self.assertEqual(index,2)
+        self.assertEqual(time,4)
+        self.assertEqual(flag,1)
+        index, time, flag = d.iterator(1)
+        self.assertEqual(index,0)
+        self.assertEqual(time,0)
+        self.assertEqual(flag,-1)
+
+        with self.assertRaises(Exception):
+          t = d.next()
+
+        os.remove(dumpfile)
+
+if __name__ == "__main__":
+    unittest.main()
diff --git a/unittest/testing/core.h b/unittest/testing/core.h
index 81a7112934..5b2aba6fd3 100644
--- a/unittest/testing/core.h
+++ b/unittest/testing/core.h
@@ -26,7 +26,9 @@
 #include <string>
 #include <vector>
 
-using namespace LAMMPS_NS;
+using LAMMPS_NS::Info;
+using LAMMPS_NS::LAMMPS;
+using LAMMPS_NS::LAMMPSException;
 
 using ::testing::ContainsRegex;
 
@@ -37,7 +39,7 @@ using ::testing::ContainsRegex;
         auto mesg = ::testing::internal::GetCapturedStdout();                                   \
         ASSERT_THAT(mesg, ContainsRegex(errmsg));                                               \
     } else {                                                                                    \
-        if (platform::mpi_vendor() != "Open MPI") {                                             \
+        if (LAMMPS_NS::platform::mpi_vendor() != "Open MPI") {                                             \
             ::testing::internal::CaptureStdout();                                               \
             ASSERT_DEATH({__VA_ARGS__}, "");                                                    \
             auto mesg = ::testing::internal::GetCapturedStdout();                               \
@@ -101,7 +103,7 @@ public:
 
     double get_variable_value(const std::string &name)
     {
-        char *str    = utils::strdup(fmt::format("v_{}", name));
+        char *str    = LAMMPS_NS::utils::strdup(fmt::format("v_{}", name));
         double value = lmp->input->variable->compute_equal(str);
         delete[] str;
         return value;
@@ -122,9 +124,9 @@ protected:
     {
         int argc    = args.size() + 1;
         char **argv = new char *[argc];
-        argv[0]     = utils::strdup(testbinary);
+        argv[0]     = LAMMPS_NS::utils::strdup(testbinary);
         for (int i = 1; i < argc; i++) {
-            argv[i] = utils::strdup(args[i - 1]);
+            argv[i] = LAMMPS_NS::utils::strdup(args[i - 1]);
         }
 
         HIDE_OUTPUT([&] {
diff --git a/unittest/utils/test_platform.cpp b/unittest/utils/test_platform.cpp
index 8101c1adc6..493a2749be 100644
--- a/unittest/utils/test_platform.cpp
+++ b/unittest/utils/test_platform.cpp
@@ -325,10 +325,10 @@ TEST(Platform, path_and_directory)
     ASSERT_FALSE(platform::path_is_directory("path_is_directory"));
 
 #if defined(_WIN32)
-    ASSERT_EQ(platform::mkdir("path_is_directory\\path_is_directory"),0);
+    ASSERT_EQ(platform::mkdir("path_is_directory\\path_is_directory"), 0);
     ASSERT_TRUE(platform::path_is_directory("path_is_directory\\path_is_directory"));
 #else
-    ASSERT_EQ(platform::mkdir("path_is_directory/path_is_directory"),0);
+    ASSERT_EQ(platform::mkdir("path_is_directory/path_is_directory"), 0);
     ASSERT_TRUE(platform::path_is_directory("path_is_directory/path_is_directory"));
 #endif
     platform::rmdir("path_is_directory");
diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp
index decd7d6379..2881ad10de 100644
--- a/unittest/utils/test_utils.cpp
+++ b/unittest/utils/test_utils.cpp
@@ -141,8 +141,8 @@ TEST(Utils, count_words_with_extra_spaces)
 
 TEST(Utils, join_words)
 {
-    std::vector<std::string> words = {"one", "two", "three" };
-    auto combined = utils::join_words(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"));
@@ -152,7 +152,7 @@ TEST(Utils, join_words)
     words.resize(1);
     combined = utils::join_words(words, "/");
     ASSERT_THAT(combined, StrEq("one"));
-    words.push_back("");
+    words.emplace_back("");
     combined = utils::join_words(words, "1");
     ASSERT_THAT(combined, StrEq("one1"));
 }
@@ -440,6 +440,53 @@ TEST(Utils, invalid_id4)
     ASSERT_FALSE(utils::is_id("a$12"));
 }
 
+TEST(Utils, valid_numeric)
+{
+    ASSERT_EQ(utils::is_type("1"), 0);
+    ASSERT_EQ(utils::is_type("21"), 0);
+    ASSERT_EQ(utils::is_type("05"), 0);
+    ASSERT_EQ(utils::is_type("1*"), 0);
+    ASSERT_EQ(utils::is_type("*2"), 0);
+    ASSERT_EQ(utils::is_type("1*4"), 0);
+}
+
+TEST(Utils, invalid_numeric)
+{
+    ASSERT_EQ(utils::is_type("1*2*"), -1);
+    ASSERT_EQ(utils::is_type("**2"), -1);
+    ASSERT_EQ(utils::is_type("*4*"), -1);
+    ASSERT_EQ(utils::is_type("30**"), -1);
+}
+
+TEST(Utils, valid_label)
+{
+    ASSERT_EQ(utils::is_type("A"), 1);
+    ASSERT_EQ(utils::is_type("c1"), 1);
+    ASSERT_EQ(utils::is_type("o1_"), 1);
+    ASSERT_EQ(utils::is_type("C1'"), 1);
+    ASSERT_EQ(utils::is_type("N2\"-C1'"), 1);
+    ASSERT_EQ(utils::is_type("[N2\"][C1']"), 1);
+    ASSERT_EQ(utils::is_type("@X2=&X1"), 1);
+    ASSERT_EQ(utils::is_type("|Na|Cl|H2O|"), 1);
+    ASSERT_EQ(utils::is_type("CA(1)/CB(1)"), 1);
+    ASSERT_EQ(utils::is_type("A-B"), 1); // ASCII
+    ASSERT_EQ(utils::is_type("A−B"), 1); // UTF-8
+}
+
+TEST(Utils, invalid_label)
+{
+    ASSERT_EQ(utils::is_type("1A"), -1);
+    ASSERT_EQ(utils::is_type("#c"), -1);
+    ASSERT_EQ(utils::is_type("*B"), -1);
+    ASSERT_EQ(utils::is_type(" B"), -1);
+    ASSERT_EQ(utils::is_type("A "), -1);
+    ASSERT_EQ(utils::is_type("A B"), -1);
+    ASSERT_EQ(utils::is_type("\tB"), -1);
+    ASSERT_EQ(utils::is_type("C\n"), -1);
+    ASSERT_EQ(utils::is_type("d\r"), -1);
+    ASSERT_EQ(utils::is_type(""), -1);
+}
+
 TEST(Utils, strmatch_beg)
 {
     ASSERT_TRUE(utils::strmatch("rigid/small/omp", "^rigid"));